#------------------------------------------------------------------------------
#$Date: 2019-07-15 09:36:58 +0300 (Mon, 15 Jul 2019) $
#$Revision: 217027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233117.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_7233117
loop_
_publ_author_name
'Hong-Yan Li'
'Liang Zhou'
'Ming-Yu Teng'
'Qiu-Lei Xu'
'Chen Lin'
'You-Xuan Zheng'
'Jing-Lin Zuo'
'Hong-Jie Zhangb'
'Xiao-Zeng Youa'
_publ_section_title
;
 Highly efficient green phosphorescent OLEDs based on a novel iridium
 complex
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              560
_journal_page_last               565
_journal_paper_doi               10.1039/C2TC00052K
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C52 H30 F18 Ir N3 O2 P2'
_chemical_formula_sum            'C52 H30 F18 Ir N3 O2 P2'
_chemical_formula_weight         1324.95
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.213(2)
_cell_length_b                   16.3919(13)
_cell_length_c                   26.065(3)
_cell_measurement_temperature    296(2)
_cell_volume                     10772.4(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         9452
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0371
_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)+(0.0435P)²+11.6242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                6818
_reflns_number_total             9452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-560.cif
_cod_data_source_block           2
_cod_original_cell_volume        10772.5(17)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               7233117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.951441(8) 0.928505(12) 0.218208(8) 0.02923(9) Uani 1 1 d . . .
P1 P 0.95691(6) 1.08617(9) 0.13871(6) 0.0348(3) Uani 1 1 d . . .
P2 P 0.92157(6) 0.93875(9) 0.09561(6) 0.0339(3) Uani 1 1 d . . .
C1 C 0.8385(2) 0.9829(4) 0.2316(2) 0.0472(16) Uani 1 1 d U . .
H1 H 0.8332 0.9616 0.1990 0.057 Uiso 1 1 calc R . .
C2 C 0.7964(3) 1.0192(4) 0.2568(3) 0.0605(19) Uani 1 1 d U . .
H2 H 0.7631 1.0216 0.2415 0.073 Uiso 1 1 calc R . .
C3 C 0.8043(3) 1.0515(4) 0.3049(3) 0.063(2) Uani 1 1 d U . .
H3 H 0.7767 1.0775 0.3221 0.076 Uiso 1 1 calc R . .
C4 C 0.8538(3) 1.0448(4) 0.3273(2) 0.0512(16) Uani 1 1 d U . .
H4 H 0.8595 1.0656 0.3600 0.061 Uiso 1 1 calc R . .
C5 C 0.8946(2) 1.0075(3) 0.3014(2) 0.0380(13) Uani 1 1 d U . .
C6 C 0.9487(2) 0.9957(3) 0.3198(2) 0.0346(13) Uani 1 1 d U . .
C7 C 0.9667(3) 1.0205(4) 0.3685(2) 0.0462(16) Uani 1 1 d U . .
H7 H 0.9433 1.0459 0.3909 0.055 Uiso 1 1 calc R . .
C8 C 1.0182(3) 1.0077(4) 0.3834(2) 0.0478(16) Uani 1 1 d U . .
H8 H 1.0296 1.0236 0.4158 0.057 Uiso 1 1 calc R . .
C9 C 1.0529(2) 0.9710(4) 0.3494(2) 0.0433(15) Uani 1 1 d U A .
C10 C 1.0356(2) 0.9440(3) 0.3016(2) 0.0371(14) Uani 1 1 d U . .
H10 H 1.0594 0.9173 0.2801 0.044 Uiso 1 1 calc R . .
C11 C 0.9839(2) 0.9559(3) 0.28506(19) 0.0313(12) Uani 1 1 d U . .
C12 C 1.1076(3) 0.9590(3) 0.3634(2) 0.064(2) Uani 1 1 d DU . .
C13 C 1.0592(2) 0.9171(4) 0.1686(2) 0.0426(15) Uani 1 1 d U . .
H13 H 1.0580 0.9738 0.1676 0.051 Uiso 1 1 calc R . .
C14 C 1.1031(2) 0.8770(4) 0.1495(2) 0.0524(17) Uani 1 1 d U . .
H14 H 1.1314 0.9065 0.1361 0.063 Uiso 1 1 calc R . .
C15 C 1.1047(3) 0.7934(4) 0.1502(2) 0.0563(18) Uani 1 1 d U . .
H15 H 1.1334 0.7655 0.1362 0.068 Uiso 1 1 calc R . .
C16 C 1.0628(2) 0.7508(4) 0.1722(2) 0.0474(16) Uani 1 1 d U . .
H16 H 1.0637 0.6941 0.1738 0.057 Uiso 1 1 calc R . .
C17 C 1.0197(2) 0.7929(3) 0.1919(2) 0.0359(13) Uani 1 1 d U . .
C18 C 0.9745(2) 0.7571(3) 0.2186(2) 0.0347(13) Uani 1 1 d U . .
C19 C 0.9366(2) 0.8129(3) 0.2379(2) 0.0326(12) Uani 1 1 d U . .
C20 C 0.8939(2) 0.7816(3) 0.2649(2) 0.0389(14) Uani 1 1 d U . .
H20 H 0.8688 0.8169 0.2786 0.047 Uiso 1 1 calc R . .
C21 C 0.8882(2) 0.6983(4) 0.2717(2) 0.0449(15) Uani 1 1 d U . .
C22 C 0.9253(3) 0.6441(4) 0.2519(3) 0.0512(16) Uani 1 1 d U . .
H22 H 0.9208 0.5882 0.2564 0.061 Uiso 1 1 calc R . .
C23 C 0.9684(3) 0.6733(4) 0.2259(2) 0.0477(16) Uani 1 1 d U . .
H23 H 0.9937 0.6373 0.2131 0.057 Uiso 1 1 calc R . .
C24 C 0.8438(2) 0.6650(3) 0.2983(2) 0.065(2) Uani 1 1 d DU . .
C25 C 0.8968(2) 1.1422(3) 0.1525(2) 0.0404(14) Uani 1 1 d U . .
C26 C 0.8905(3) 1.1779(4) 0.2004(2) 0.0506(16) Uani 1 1 d U . .
H26 H 0.9168 1.1713 0.2251 0.061 Uiso 1 1 calc R . .
C27 C 0.8458(3) 1.2231(4) 0.2120(3) 0.0582(18) Uani 1 1 d U . .
H27 H 0.8426 1.2482 0.2439 0.070 Uiso 1 1 calc R . .
C28 C 0.8064(3) 1.2307(4) 0.1763(3) 0.0561(17) Uani 1 1 d U . .
C29 C 0.8111(3) 1.1953(4) 0.1295(3) 0.066(2) Uani 1 1 d U . .
H29 H 0.7838 1.2005 0.1057 0.079 Uiso 1 1 calc R . .
C30 C 0.8566(3) 1.1510(4) 0.1170(3) 0.0542(17) Uani 1 1 d U . .
H30 H 0.8598 1.1274 0.0846 0.065 Uiso 1 1 calc R . .
C31 C 1.0046(2) 1.1602(3) 0.1172(2) 0.0353(13) Uani 1 1 d U . .
C32 C 1.0022(3) 1.2418(4) 0.1313(2) 0.0518(16) Uani 1 1 d U . .
H32 H 0.9748 1.2598 0.1524 0.062 Uiso 1 1 calc R . .
C33 C 1.0399(3) 1.2964(4) 0.1142(3) 0.0593(19) Uani 1 1 d U . .
H33 H 1.0382 1.3508 0.1242 0.071 Uiso 1 1 calc R . .
C34 C 1.0799(3) 1.2702(4) 0.0825(2) 0.0509(16) Uani 1 1 d U B .
C35 C 1.0833(3) 1.1902(4) 0.0680(3) 0.0545(17) Uani 1 1 d U . .
H35 H 1.1106 1.1729 0.0466 0.065 Uiso 1 1 calc R . .
C36 C 1.0459(2) 1.1357(4) 0.0855(2) 0.0477(16) Uani 1 1 d U . .
H36 H 1.0483 1.0812 0.0759 0.057 Uiso 1 1 calc R . .
C37 C 0.7601(3) 1.2800(4) 0.1874(2) 0.086(3) Uani 1 1 d DU . .
C38 C 1.1178(3) 1.3293(4) 0.0639(2) 0.081(2) Uani 1 1 d DU . .
C39 C 0.8637(3) 0.9817(4) 0.0091(2) 0.0556(16) Uani 1 1 d U . .
H39 H 0.8939 1.0106 -0.0004 0.067 Uiso 1 1 calc R . .
C40 C 0.8640(2) 0.9394(3) 0.0542(2) 0.0399(13) Uani 1 1 d U . .
C41 C 0.8197(3) 0.8975(6) 0.0682(3) 0.089(3) Uani 1 1 d U . .
H41 H 0.8187 0.8686 0.0989 0.107 Uiso 1 1 calc R . .
C42 C 0.7755(4) 0.8987(7) 0.0355(4) 0.117(3) Uani 1 1 d U . .
H42 H 0.7454 0.8687 0.0439 0.140 Uiso 1 1 calc R . .
C43 C 0.7763(3) 0.9434(6) -0.0084(3) 0.090(3) Uani 1 1 d U . .
C44 C 0.8206(3) 0.9829(5) -0.0224(3) 0.073(2) Uani 1 1 d U . .
H44 H 0.8218 1.0109 -0.0534 0.088 Uiso 1 1 calc R . .
C45 C 0.7310(4) 0.9450(5) -0.0418(3) 0.121(3) Uani 1 1 d DU . .
C46 C 0.9543(3) 0.7810(4) 0.0753(2) 0.0521(17) Uani 1 1 d U . .
H46 H 0.9255 0.7658 0.0955 0.063 Uiso 1 1 calc R . .
C47 C 0.9651(2) 0.8637(3) 0.0668(2) 0.0371(14) Uani 1 1 d U . .
C48 C 1.0079(2) 0.8842(4) 0.0371(2) 0.0488(16) Uani 1 1 d U . .
H48 H 1.0152 0.9389 0.0309 0.059 Uiso 1 1 calc R . .
C49 C 1.0403(3) 0.8253(4) 0.0163(3) 0.0555(18) Uani 1 1 d U . .
H49 H 1.0694 0.8401 -0.0036 0.067 Uiso 1 1 calc R . .
C50 C 1.0291(3) 0.7447(4) 0.0250(2) 0.0535(17) Uani 1 1 d U . .
C51 C 0.9862(3) 0.7226(4) 0.0541(3) 0.0599(19) Uani 1 1 d U . .
H51 H 0.9787 0.6677 0.0594 0.072 Uiso 1 1 calc R . .
C52 C 1.0628(3) 0.6835(4) 0.0059(2) 0.082(2) Uani 1 1 d DU . .
F1 F 1.1433(3) 0.9939(8) 0.3306(4) 0.098(3) Uani 0.78(2) 1 d PDU A 1
F2 F 1.1219(3) 0.8780(3) 0.3653(4) 0.082(3) Uani 0.78(2) 1 d PDU A 1
F3 F 1.1211(3) 0.9830(7) 0.4123(3) 0.090(3) Uani 0.78(2) 1 d PDU A 1
F1' F 1.1322(8) 1.0234(14) 0.3891(13) 0.073(9) Uani 0.22(2) 1 d PDU A 2
F2' F 1.1427(8) 0.948(2) 0.3227(7) 0.068(8) Uani 0.22(2) 1 d PDU A 2
F3' F 1.1245(14) 0.8900(16) 0.3899(15) 0.103(13) Uani 0.22(2) 1 d PDU A 2
F4 F 0.81522(19) 0.7175(3) 0.3281(2) 0.1008(17) Uani 1 1 d DU . .
F5 F 0.8542(2) 0.6017(3) 0.3314(2) 0.1028(17) Uani 1 1 d DU . .
F6 F 0.80566(19) 0.6316(3) 0.2673(2) 0.1084(18) Uani 1 1 d DU . .
F7 F 1.0943(7) 1.4003(9) 0.0457(8) 0.101(6) Uani 0.44(2) 1 d PDU B 3
F8 F 1.1458(8) 1.3091(10) 0.0203(6) 0.092(6) Uani 0.44(2) 1 d PDU B 3
F9 F 1.1537(8) 1.3558(14) 0.1007(6) 0.116(7) Uani 0.44(2) 1 d PDU B 3
F7' F 1.1011(7) 1.3768(11) 0.0231(6) 0.127(6) Uani 0.56(2) 1 d PDU B 4
F8' F 1.1660(4) 1.2964(6) 0.0490(7) 0.088(5) Uani 0.56(2) 1 d PDU B 4
F9' F 1.1338(6) 1.3865(8) 0.0991(5) 0.084(4) Uani 0.56(2) 1 d PDU B 4
F10 F 1.0968(3) 0.7038(3) -0.0323(2) 0.135(2) Uani 1 1 d DU . .
F11 F 1.0390(3) 0.6133(4) -0.0103(3) 0.157(3) Uani 1 1 d DU . .
F12 F 1.0961(2) 0.6506(3) 0.0418(2) 0.121(2) Uani 1 1 d DU . .
F13 F 0.75962(19) 1.3545(3) 0.1634(2) 0.1087(18) Uani 1 1 d DU . .
F14 F 0.71309(19) 1.2474(4) 0.1714(2) 0.1137(18) Uani 1 1 d DU . .
F15 F 0.7519(2) 1.2979(4) 0.2380(2) 0.127(2) Uani 1 1 d DU . .
F16 F 0.6833(3) 0.9611(5) -0.0190(3) 0.173(3) Uani 1 1 d DU . .
F17 F 0.7232(3) 0.8757(5) -0.0694(3) 0.192(3) Uani 1 1 d DU . .
F18 F 0.7306(3) 1.0059(5) -0.0784(3) 0.183(3) Uani 1 1 d DU . .
N1 N 0.94937(18) 1.0257(3) 0.09126(17) 0.0384(11) Uani 1 1 d . . .
N2 N 1.01797(17) 0.8758(3) 0.18884(16) 0.0325(10) Uani 1 1 d . . .
N3 N 0.88674(18) 0.9776(3) 0.25278(17) 0.0357(11) Uani 1 1 d . . .
O1 O 0.90465(15) 0.9086(2) 0.14785(14) 0.0380(9) Uani 1 1 d . . .
O2 O 0.97540(15) 1.0497(2) 0.18875(15) 0.0383(9) 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'
P P 0.1023 0.0942 '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
C11 Ir1 C19 93.8(2) . .
C11 Ir1 N3 81.5(2) . .
C19 Ir1 N3 96.4(2) . .
C11 Ir1 N2 95.0(2) . .
C19 Ir1 N2 81.3(2) . .
N3 Ir1 N2 175.63(17) . .
C11 Ir1 O1 171.23(19) . .
C19 Ir1 O1 88.50(17) . .
N3 Ir1 O1 89.88(16) . .
N2 Ir1 O1 93.75(15) . .
C11 Ir1 O2 89.38(18) . .
C19 Ir1 O2 172.35(19) . .
N3 Ir1 O2 90.99(16) . .
N2 Ir1 O2 91.48(16) . .
O1 Ir1 O2 89.42(13) . .
O2 P1 N1 117.4(2) . .
O2 P1 C31 109.3(2) . .
N1 P1 C31 104.9(2) . .
O2 P1 C25 106.8(2) . .
N1 P1 C25 111.7(3) . .
C31 P1 C25 106.3(3) . .
O1 P2 N1 118.8(2) . .
O1 P2 C40 108.3(2) . .
N1 P2 C40 107.8(3) . .
O1 P2 C47 108.9(2) . .
N1 P2 C47 108.1(3) . .
C40 P2 C47 104.1(3) . .
N3 C1 C2 122.0(6) . .
N3 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 119.1(6) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.0(6) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 120.3(6) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N3 C5 C4 120.3(6) . .
N3 C5 C6 113.1(5) . .
C4 C5 C6 126.7(6) . .
C7 C6 C11 120.2(5) . .
C7 C6 C5 124.1(5) . .
C11 C6 C5 115.7(5) . .
C8 C7 C6 121.2(6) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 118.9(6) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C8 C9 C10 121.0(6) . .
C8 C9 C12 120.1(5) . .
C10 C9 C12 118.9(6) . .
C11 C10 C9 121.8(6) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C11 C6 116.9(5) . .
C10 C11 Ir1 129.1(4) . .
C6 C11 Ir1 113.9(4) . .
F1 C12 F3 107.2(6) . .
F1 C12 F2 104.6(7) . .
F3 C12 F2 100.4(6) . .
F1 C12 F3' 116.7(16) . .
F3 C12 F3' 72.4(17) . .
F2 C12 F3' 28.2(16) . .
F1 C12 F1' 72.0(13) . .
F3 C12 F1' 39.5(13) . .
F2 C12 F1' 126.6(12) . .
F3' C12 F1' 103.9(17) . .
F1 C12 F2' 32.9(10) . .
F3 C12 F2' 125.7(12) . .
F2 C12 F2' 74.5(13) . .
F3' C12 F2' 94.3(18) . .
F1' C12 F2' 100.5(14) . .
F1 C12 C9 114.4(6) . .
F3 C12 C9 115.8(6) . .
F2 C12 C9 113.1(6) . .
F3' C12 C9 122.1(17) . .
F1' C12 C9 116.4(10) . .
F2' C12 C9 115.6(11) . .
N2 C13 C14 121.3(6) . .
N2 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 119.6(6) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 119.0(6) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 119.9(6) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
N2 C17 C16 120.0(5) . .
N2 C17 C18 113.9(5) . .
C16 C17 C18 126.0(5) . .
C23 C18 C19 120.8(5) . .
C23 C18 C17 123.2(5) . .
C19 C18 C17 115.9(5) . .
C20 C19 C18 117.8(5) . .
C20 C19 Ir1 129.0(4) . .
C18 C19 Ir1 113.2(4) . .
C19 C20 C21 120.8(6) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C20 C21 C22 120.9(6) . .
C20 C21 C24 121.5(6) . .
C22 C21 C24 117.6(6) . .
C23 C22 C21 119.7(6) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C18 120.0(6) . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
F4 C24 F6 102.5(5) . .
F4 C24 F5 102.7(5) . .
F6 C24 F5 101.7(5) . .
F4 C24 C21 116.7(5) . .
F6 C24 C21 114.7(5) . .
F5 C24 C21 116.4(5) . .
C30 C25 C26 118.4(6) . .
C30 C25 P1 122.4(5) . .
C26 C25 P1 119.2(5) . .
C27 C26 C25 121.0(6) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 119.5(6) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C29 C28 C27 120.7(6) . .
C29 C28 C37 119.2(7) . .
C27 C28 C37 120.0(6) . .
C28 C29 C30 120.3(7) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 120.0(6) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C36 C31 C32 118.0(5) . .
C36 C31 P1 119.4(4) . .
C32 C31 P1 122.6(5) . .
C33 C32 C31 120.6(6) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C34 C33 C32 119.8(6) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C35 C34 C33 120.8(6) . .
C35 C34 C38 120.6(6) . .
C33 C34 C38 118.6(6) . .
C34 C35 C36 119.2(6) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C35 C36 C31 121.5(6) . .
C35 C36 H36 119.2 . .
C31 C36 H36 119.2 . .
F14 C37 F15 104.3(6) . .
F14 C37 F13 101.7(6) . .
F15 C37 F13 104.3(6) . .
F14 C37 C28 114.9(6) . .
F15 C37 C28 115.7(6) . .
F13 C37 C28 114.4(6) . .
F9' C38 F8 124.4(10) . .
F9' C38 F8' 101.3(8) . .
F8 C38 F8' 39.3(7) . .
F9' C38 F7' 102.6(10) . .
F8 C38 F7' 70.0(9) . .
F8' C38 F7' 105.8(9) . .
F9' C38 F9 29.9(9) . .
F8 C38 F9 108.1(11) . .
F8' C38 F9 75.1(10) . .
F7' C38 F9 123.5(12) . .
F9' C38 F7 77.3(10) . .
F8 C38 F7 97.9(10) . .
F8' C38 F7 127.3(10) . .
F7' C38 F7 30.2(9) . .
F9 C38 F7 104.6(12) . .
F9' C38 C34 115.3(7) . .
F8 C38 C34 117.1(8) . .
F8' C38 C34 114.4(7) . .
F7' C38 C34 115.8(8) . .
F9 C38 C34 114.1(10) . .
F7 C38 C34 113.2(9) . .
C44 C39 C40 122.0(7) . .
C44 C39 H39 119.0 . .
C40 C39 H39 119.0 . .
C41 C40 C39 118.8(6) . .
C41 C40 P2 119.7(5) . .
C39 C40 P2 121.5(5) . .
C40 C41 C42 118.8(8) . .
C40 C41 H41 120.6 . .
C42 C41 H41 120.6 . .
C43 C42 C41 120.4(8) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C44 C43 C42 120.2(8) . .
C44 C43 C45 119.3(8) . .
C42 C43 C45 120.4(8) . .
C43 C44 C39 119.6(7) . .
C43 C44 H44 120.2 . .
C39 C44 H44 120.2 . .
F17 C45 F16 105.3(8) . .
F17 C45 F18 103.7(8) . .
F16 C45 F18 98.9(8) . .
F17 C45 C43 114.9(8) . .
F16 C45 C43 116.1(8) . .
F18 C45 C43 116.0(7) . .
C51 C46 C47 119.9(6) . .
C51 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 118.8(6) . .
C48 C47 P2 123.0(5) . .
C46 C47 P2 118.2(5) . .
C47 C48 C49 121.2(6) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C50 C49 C48 119.3(6) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C49 C50 C51 120.6(6) . .
C49 C50 C52 120.3(7) . .
C51 C50 C52 119.0(6) . .
C46 C51 C50 120.2(6) . .
C46 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
F10 C52 F11 104.9(7) . .
F10 C52 F12 102.3(6) . .
F11 C52 F12 98.5(6) . .
F10 C52 C50 117.9(6) . .
F11 C52 C50 116.4(6) . .
F12 C52 C50 114.2(6) . .
P2 N1 P1 123.6(3) . .
C13 N2 C17 120.0(5) . .
C13 N2 Ir1 124.6(4) . .
C17 N2 Ir1 115.3(4) . .
C1 N3 C5 119.2(5) . .
C1 N3 Ir1 125.0(4) . .
C5 N3 Ir1 115.8(4) . .
P2 O1 Ir1 123.4(2) . .
P1 O2 Ir1 124.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 1.977(5) .
Ir1 C19 1.998(5) .
Ir1 N3 2.030(4) .
Ir1 N2 2.036(4) .
Ir1 O1 2.205(4) .
Ir1 O2 2.214(4) .
P1 O2 1.509(4) .
P1 N1 1.596(5) .
P1 C31 1.798(6) .
P1 C25 1.808(6) .
P2 O1 1.510(4) .
P2 N1 1.593(5) .
P2 C40 1.808(6) .
P2 C47 1.813(6) .
C1 N3 1.338(7) .
C1 C2 1.384(8) .
C1 H1 0.9300 .
C2 C3 1.375(10) .
C2 H2 0.9300 .
C3 C4 1.383(9) .
C3 H3 0.9300 .
C4 C5 1.374(8) .
C4 H4 0.9300 .
C5 N3 1.372(7) .
C5 C6 1.459(8) .
C6 C7 1.407(8) .
C6 C11 1.427(7) .
C7 C8 1.371(8) .
C7 H7 0.9300 .
C8 C9 1.382(9) .
C8 H8 0.9300 .
C9 C10 1.391(8) .
C9 C12 1.441(8) .
C10 C11 1.386(7) .
C10 H10 0.9300 .
C12 F1 1.368(5) .
C12 F3 1.376(5) .
C12 F2 1.376(5) .
C12 F3' 1.392(6) .
C12 F1' 1.396(6) .
C12 F2' 1.396(6) .
C13 N2 1.347(7) .
C13 C14 1.381(8) .
C13 H13 0.9300 .
C14 C15 1.371(9) .
C14 H14 0.9300 .
C15 C16 1.389(9) .
C15 H15 0.9300 .
C16 C17 1.386(8) .
C16 H16 0.9300 .
C17 N2 1.361(7) .
C17 C18 1.457(8) .
C18 C23 1.396(8) .
C18 C19 1.418(8) .
C19 C20 1.383(8) .
C20 C21 1.385(8) .
C20 H20 0.9300 .
C21 C22 1.389(9) .
C21 C24 1.425(8) .
C22 C23 1.369(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 F4 1.365(5) .
C24 F6 1.369(5) .
C24 F5 1.374(5) .
C25 C30 1.381(8) .
C25 C26 1.388(8) .
C26 C27 1.383(9) .
C26 H26 0.9300 .
C27 C28 1.367(9) .
C27 H27 0.9300 .
C28 C29 1.356(9) .
C28 C37 1.449(9) .
C29 C30 1.397(9) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.388(8) .
C31 C32 1.388(8) .
C32 C33 1.379(9) .
C32 H32 0.9300 .
C33 C34 1.374(9) .
C33 H33 0.9300 .
C34 C35 1.367(8) .
C34 C38 1.443(9) .
C35 C36 1.378(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 F14 1.365(5) .
C37 F15 1.366(5) .
C37 F13 1.372(5) .
C38 F9' 1.373(5) .
C38 F8 1.379(5) .
C38 F8' 1.384(5) .
C38 F7' 1.384(5) .
C38 F9 1.389(6) .
C38 F7 1.390(6) .
C39 C44 1.363(9) .
C39 C40 1.365(8) .
C39 H39 0.9300 .
C40 C41 1.362(9) .
C41 C42 1.404(11) .
C41 H41 0.9300 .
C42 C43 1.360(12) .
C42 H42 0.9300 .
C43 C44 1.339(11) .
C43 C45 1.436(11) .
C44 H44 0.9300 .
C45 F17 1.359(5) .
C45 F16 1.368(5) .
C45 F18 1.382(5) .
C46 C51 1.367(9) .
C46 C47 1.401(8) .
C46 H46 0.9300 .
C47 C48 1.367(8) .
C48 C49 1.376(8) .
C48 H48 0.9300 .
C49 C50 1.370(9) .
C49 H49 0.9300 .
C50 C51 1.370(9) .
C50 C52 1.406(9) .
C51 H51 0.9300 .
C52 F10 1.355(5) .
C52 F11 1.366(5) .
C52 F12 1.368(5) .
