#------------------------------------------------------------------------------
#$Date: 2019-09-05 09:12:57 +0200 (jue 05 de sep de 2019) $
#$Revision: 218002 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/36/7233665.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_7233665
loop_
_publ_author_name
'Noviyan Darmawan'
'Cheng-Han Yang'
'Matteo Mauro'
'Roland Frohlich'
'Luisa De Cola'
'Chih-Hao Chang'
'Zih-Jyun Wu'
'Cheng-Wei Tai'
_publ_section_title
;
 Highly efficient blue and deep-blue emitting zwitterionic iridium(III)
 complexes: synthesis, photophysics and electroluminescence
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2569
_journal_page_last               2582
_journal_paper_doi               10.1039/C3TC32181A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C32 H23 B F7 Ir N10'
_chemical_formula_weight         883.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.465(1)
_cell_angle_beta                 79.891(1)
_cell_angle_gamma                88.149(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6423(1)
_cell_length_b                   13.1265(2)
_cell_length_c                   14.9287(2)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      4.08
_cell_volume                     1613.78(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13509
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    4.219
_exptl_absorpt_correction_T_max  0.6777
_exptl_absorpt_correction_T_min  0.2831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.135
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0320
_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)+(0.0542P)²+2.6034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                7166
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233665
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ir Ir 0.440900(13) 1.307128(9) 0.311811(8) 0.02499(6) Uani 1 1 d . . .
N11 N 0.5585(4) 1.3569(3) 0.1670(2) 0.0297(6) Uani 1 1 d . . .
C12 C 0.6406(5) 1.4468(3) 0.1280(3) 0.0360(8) Uani 1 1 d . . .
H12 H 0.6549 1.4915 0.1664 0.043 Uiso 1 1 calc R . .
C13 C 0.7055(6) 1.4764(4) 0.0329(3) 0.0471(10) Uani 1 1 d . . .
H13 H 0.7635 1.5395 0.0075 0.056 Uiso 1 1 calc R . .
C14 C 0.6834(6) 1.4117(4) -0.0231(3) 0.0519(12) Uani 1 1 d . . .
H14 H 0.7263 1.4302 -0.0875 0.062 Uiso 1 1 calc R . .
C15 C 0.5978(6) 1.3190(4) 0.0154(3) 0.0432(9) Uani 1 1 d . . .
H15 H 0.5814 1.2741 -0.0223 0.052 Uiso 1 1 calc R . .
C16 C 0.5371(4) 1.2940(3) 0.1101(3) 0.0308(7) Uani 1 1 d . . .
C17 C 0.4441(4) 1.1991(3) 0.1583(3) 0.0298(7) Uani 1 1 d . . .
C18 C 0.4095(5) 1.1097(3) 0.1345(3) 0.0354(8) Uani 1 1 d . . .
H18 H 0.4416 1.0926 0.0766 0.042 Uiso 1 1 calc R . .
N19 N 0.3193(4) 1.0517(3) 0.2119(2) 0.0339(7) Uani 1 1 d . . .
N20 N 0.2971(4) 1.0998(2) 0.2824(2) 0.0318(6) Uani 1 1 d . . .
N21 N 0.3745(4) 1.1901(2) 0.2487(2) 0.0261(6) Uani 1 1 d . . .
C22 C 0.2510(7) 0.9460(3) 0.2268(3) 0.0469(11) Uani 1 1 d . . .
H22A H 0.1424 0.9452 0.2598 0.056 Uiso 1 1 calc R . .
H22B H 0.3098 0.8950 0.2676 0.056 Uiso 1 1 calc R . .
B1 B 0.2514(7) 0.9085(4) 0.1313(4) 0.0443(11) Uani 1 1 d . . .
F1 F 0.4030(5) 0.8951(3) 0.0852(3) 0.0782(11) Uani 1 1 d . . .
F2 F 0.1812(5) 0.9842(3) 0.0681(3) 0.0764(11) Uani 1 1 d . . .
F3 F 0.1689(5) 0.8136(2) 0.1530(3) 0.0713(10) Uani 1 1 d . . .
N31 N 0.6071(4) 1.2059(3) 0.3651(3) 0.0371(7) Uani 1 1 d . . .
C32 C 0.7524(5) 1.1990(4) 0.3172(4) 0.0505(11) Uani 1 1 d . . .
H32 H 0.7762 1.2353 0.2535 0.061 Uiso 1 1 calc R . .
C33 C 0.8676(7) 1.1400(6) 0.3588(6) 0.077(2) Uani 1 1 d . . .
H33 H 0.9688 1.1356 0.3246 0.092 Uiso 1 1 calc R . .
C34 C 0.8293(10) 1.0879(7) 0.4523(7) 0.092(3) Uani 1 1 d . . .
H34 H 0.9061 1.0480 0.4826 0.110 Uiso 1 1 calc R . .
C35 C 0.6808(9) 1.0933(5) 0.5020(5) 0.0711(18) Uani 1 1 d . . .
H35 H 0.6554 1.0566 0.5655 0.085 Uiso 1 1 calc R . .
C36 C 0.5698(6) 1.1534(3) 0.4573(3) 0.0451(10) Uani 1 1 d . . .
C37 C 0.4097(6) 1.1724(3) 0.4988(3) 0.0422(9) Uani 1 1 d . . .
C38 C 0.3310(8) 1.1258(4) 0.5891(3) 0.0575(14) Uani 1 1 d . . .
F38 F 0.4085(6) 1.0537(3) 0.6478(2) 0.0858(13) Uani 1 1 d . . .
N39 N 0.1866(7) 1.1426(4) 0.6257(3) 0.0633(13) Uani 1 1 d . . .
C40 C 0.1123(7) 1.2124(4) 0.5694(3) 0.0525(12) Uani 1 1 d . . .
F40 F -0.0370(5) 1.2291(3) 0.6065(3) 0.0770(11) Uani 1 1 d . . .
C41 C 0.1699(5) 1.2658(3) 0.4785(3) 0.0397(9) Uani 1 1 d . . .
H41 H 0.1078 1.3143 0.4429 0.048 Uiso 1 1 calc R . .
C42 C 0.3238(5) 1.2455(3) 0.4411(3) 0.0319(7) Uani 1 1 d . . .
N51 N 0.2733(4) 1.4172(2) 0.2792(2) 0.0295(6) Uani 1 1 d . . .
C52 C 0.1471(4) 1.4002(3) 0.2439(3) 0.0359(8) Uani 1 1 d . . .
H52 H 0.1366 1.3352 0.2296 0.043 Uiso 1 1 calc R . .
C53 C 0.0316(6) 1.4748(4) 0.2277(4) 0.0488(11) Uani 1 1 d . . .
H53 H -0.0561 1.4609 0.2031 0.059 Uiso 1 1 calc R . .
C54 C 0.0482(6) 1.5694(4) 0.2486(4) 0.0541(12) Uani 1 1 d . . .
H54 H -0.0293 1.6210 0.2388 0.065 Uiso 1 1 calc R . .
C55 C 0.1782(6) 1.5892(4) 0.2837(3) 0.0479(10) Uani 1 1 d . . .
H55 H 0.1903 1.6544 0.2971 0.057 Uiso 1 1 calc R . .
C56 C 0.2919(5) 1.5116(3) 0.2994(3) 0.0350(8) Uani 1 1 d . . .
C57 C 0.4324(5) 1.5174(3) 0.3385(3) 0.0361(8) Uani 1 1 d . . .
C58 C 0.4897(7) 1.6045(4) 0.3614(3) 0.0493(11) Uani 1 1 d . . .
F58 F 0.4107(5) 1.6949(2) 0.3466(3) 0.0742(10) Uani 1 1 d . . .
N59 N 0.6158(6) 1.6080(3) 0.3969(3) 0.0527(10) Uani 1 1 d . . .
C60 C 0.6930(6) 1.5203(4) 0.4124(3) 0.0496(11) Uani 1 1 d . . .
F60 F 0.8221(4) 1.5227(3) 0.4510(3) 0.0681(9) Uani 1 1 d . . .
C61 C 0.6561(5) 1.4272(4) 0.3932(3) 0.0420(9) Uani 1 1 d . . .
H61 H 0.7199 1.3676 0.4055 0.050 Uiso 1 1 calc R . .
C62 C 0.5216(5) 1.4250(3) 0.3552(3) 0.0318(7) Uani 1 1 d . . .
N101 N 0.7175(12) 0.6780(6) 0.1403(7) 0.122(3) Uani 1 1 d . . .
C102 C 0.7281(8) 0.7598(5) 0.1436(4) 0.0642(14) Uani 1 1 d . . .
C103 C 0.7464(10) 0.8661(6) 0.1486(5) 0.080(2) Uani 1 1 d . . .
H10A H 0.6648 0.8817 0.1966 0.120 Uiso 1 1 calc R . .
H10B H 0.7382 0.9136 0.0883 0.120 Uiso 1 1 calc R . .
H10C H 0.8486 0.8750 0.1641 0.120 Uiso 1 1 calc R . .
N111 N 0.9616(13) 0.7220(10) 0.8925(7) 0.151(4) Uani 1 1 d . . .
C112 C 1.0188(9) 0.7847(7) 0.9102(5) 0.082(2) Uani 1 1 d . . .
C113 C 1.0984(12) 0.8627(10) 0.9338(12) 0.170(7) Uani 1 1 d . . .
H11A H 1.1524 0.8307 0.9855 0.255 Uiso 1 1 calc R . .
H11B H 1.0236 0.9135 0.9524 0.255 Uiso 1 1 calc R . .
H11C H 1.1744 0.8980 0.8799 0.255 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'
N N 0.0061 0.0033 '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
C42 Ir C62 90.54(15) . .
C42 Ir N51 93.63(15) . .
C62 Ir N51 80.32(15) . .
C42 Ir N31 80.14(17) . .
C62 Ir N31 91.98(16) . .
N51 Ir N31 170.10(13) . .
C42 Ir N21 96.84(13) . .
C62 Ir N21 172.58(13) . .
N51 Ir N21 99.89(13) . .
N31 Ir N21 88.56(13) . .
C42 Ir N11 172.84(12) . .
C62 Ir N11 96.59(14) . .
N51 Ir N11 88.18(12) . .
N31 Ir N11 98.95(14) . .
N21 Ir N11 76.02(12) . .
C12 N11 C16 118.0(3) . .
C12 N11 Ir 125.6(3) . .
C16 N11 Ir 116.3(2) . .
N11 C12 C13 122.3(4) . .
N11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C14 C13 C12 118.8(4) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 119.9(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 118.6(4) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
N11 C16 C15 122.5(4) . .
N11 C16 C17 114.0(3) . .
C15 C16 C17 123.5(4) . .
N21 C17 C18 107.6(3) . .
N21 C17 C16 117.7(3) . .
C18 C17 C16 134.8(4) . .
N19 C18 C17 104.8(3) . .
N19 C18 H18 127.6 . .
C17 C18 H18 127.6 . .
N20 N19 C18 112.0(3) . .
N20 N19 C22 119.7(3) . .
C18 N19 C22 128.3(3) . .
N21 N20 N19 105.4(3) . .
N20 N21 C17 110.2(3) . .
N20 N21 Ir 133.4(2) . .
C17 N21 Ir 115.4(2) . .
N19 C22 B1 114.5(3) . .
N19 C22 H22A 108.6 . .
B1 C22 H22A 108.6 . .
N19 C22 H22B 108.6 . .
B1 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
F2 B1 F3 109.6(4) . .
F2 B1 F1 106.4(5) . .
F3 B1 F1 108.8(4) . .
F2 B1 C22 110.1(4) . .
F3 B1 C22 109.2(4) . .
F1 B1 C22 112.6(4) . .
C32 N31 C36 120.0(4) . .
C32 N31 Ir 123.3(3) . .
C36 N31 Ir 116.2(3) . .
N31 C32 C33 121.9(6) . .
N31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C34 C33 C32 117.7(6) . .
C34 C33 H33 121.1 . .
C32 C33 H33 121.1 . .
C35 C34 C33 121.2(6) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C34 C35 C36 119.0(6) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
N31 C36 C35 120.2(5) . .
N31 C36 C37 112.7(4) . .
C35 C36 C37 127.0(5) . .
C38 C37 C42 116.2(5) . .
C38 C37 C36 127.5(5) . .
C42 C37 C36 116.3(4) . .
N39 C38 F38 114.3(5) . .
N39 C38 C37 127.1(5) . .
F38 C38 C37 118.6(6) . .
C38 N39 C40 114.3(4) . .
N39 C40 F40 114.4(4) . .
N39 C40 C41 126.9(5) . .
F40 C40 C41 118.7(5) . .
C40 C41 C42 117.5(5) . .
C40 C41 H41 121.2 . .
C42 C41 H41 121.2 . .
C41 C42 C37 118.0(4) . .
C41 C42 Ir 127.7(3) . .
C37 C42 Ir 114.4(3) . .
C52 N51 C56 119.8(3) . .
C52 N51 Ir 124.1(3) . .
C56 N51 Ir 116.0(3) . .
N51 C52 C53 122.3(4) . .
N51 C52 H52 118.8 . .
C53 C52 H52 118.8 . .
C54 C53 C52 118.4(5) . .
C54 C53 H53 120.8 . .
C52 C53 H53 120.8 . .
C53 C54 C55 120.2(4) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C54 C55 C56 119.6(4) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
N51 C56 C55 119.6(4) . .
N51 C56 C57 113.2(3) . .
C55 C56 C57 127.1(4) . .
C58 C57 C62 116.3(4) . .
C58 C57 C56 127.3(4) . .
C62 C57 C56 116.4(3) . .
N59 C58 F58 114.3(4) . .
N59 C58 C57 126.5(5) . .
F58 C58 C57 119.2(5) . .
C58 N59 C60 114.9(4) . .
N59 C60 F60 115.2(4) . .
N59 C60 C61 126.9(5) . .
F60 C60 C61 117.9(5) . .
C60 C61 C62 117.4(5) . .
C60 C61 H61 121.3 . .
C62 C61 H61 121.3 . .
C61 C62 C57 118.1(4) . .
C61 C62 Ir 127.9(3) . .
C57 C62 Ir 113.9(3) . .
N101 C102 C103 178.3(9) . .
C102 C103 H10A 109.5 . .
C102 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C102 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
N111 C112 C113 177.4(12) . .
C112 C113 H11A 109.5 . .
C112 C113 H11B 109.5 . .
H11A C113 H11B 109.5 . .
C112 C113 H11C 109.5 . .
H11A C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir C42 1.996(4) .
Ir C62 2.009(4) .
Ir N51 2.045(3) .
Ir N31 2.051(3) .
Ir N21 2.132(3) .
Ir N11 2.167(3) .
N11 C12 1.342(5) .
N11 C16 1.360(5) .
C12 C13 1.394(6) .
C12 H12 0.9400 .
C13 C14 1.371(7) .
C13 H13 0.9400 .
C14 C15 1.384(6) .
C14 H14 0.9400 .
C15 C16 1.379(5) .
C15 H15 0.9400 .
C16 C17 1.459(5) .
C17 N21 1.356(5) .
C17 C18 1.364(5) .
C18 N19 1.343(5) .
C18 H18 0.9400 .
N19 N20 1.341(4) .
N19 C22 1.475(5) .
N20 N21 1.319(4) .
C22 B1 1.621(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
B1 F2 1.392(6) .
B1 F3 1.392(5) .
B1 F1 1.396(7) .
N31 C32 1.344(6) .
N31 C36 1.364(6) .
C32 C33 1.380(8) .
C32 H32 0.9400 .
C33 C34 1.377(12) .
C33 H33 0.9400 .
C34 C35 1.374(12) .
C34 H34 0.9400 .
C35 C36 1.378(7) .
C35 H35 0.9400 .
C36 C37 1.454(7) .
C37 C38 1.394(6) .
C37 C42 1.407(6) .
C38 N39 1.307(9) .
C38 F38 1.364(6) .
N39 C40 1.312(8) .
C40 F40 1.346(6) .
C40 C41 1.375(6) .
C41 C42 1.394(6) .
C41 H41 0.9400 .
N51 C52 1.339(5) .
N51 C56 1.368(5) .
C52 C53 1.384(6) .
C52 H52 0.9400 .
C53 C54 1.372(8) .
C53 H53 0.9400 .
C54 C55 1.378(8) .
C54 H54 0.9400 .
C55 C56 1.397(6) .
C55 H55 0.9400 .
C56 C57 1.448(6) .
C57 C58 1.402(6) .
C57 C62 1.407(6) .
C58 N59 1.299(7) .
C58 F58 1.339(6) .
N59 C60 1.302(8) .
C60 F60 1.347(6) .
C60 C61 1.382(6) .
C61 C62 1.384(6) .
C61 H61 0.9400 .
N101 C102 1.095(9) .
C102 C103 1.431(9) .
C103 H10A 0.9700 .
C103 H10B 0.9700 .
C103 H10C 0.9700 .
N111 C112 1.083(11) .
C112 C113 1.399(10) .
C113 H11A 0.9700 .
C113 H11B 0.9700 .
C113 H11C 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C42 Ir N11 C12 178.6(10) . . . .
C62 Ir N11 C12 -6.2(4) . . . .
N51 Ir N11 C12 73.9(3) . . . .
N31 Ir N11 C12 -99.2(3) . . . .
N21 Ir N11 C12 174.5(4) . . . .
C42 Ir N11 C16 3.3(12) . . . .
C62 Ir N11 C16 178.5(3) . . . .
N51 Ir N11 C16 -101.5(3) . . . .
N31 Ir N11 C16 85.4(3) . . . .
N21 Ir N11 C16 -0.8(3) . . . .
C16 N11 C12 C13 -1.0(6) . . . .
Ir N11 C12 C13 -176.2(4) . . . .
N11 C12 C13 C14 0.6(8) . . . .
C12 C13 C14 C15 0.0(8) . . . .
C13 C14 C15 C16 -0.2(8) . . . .
C12 N11 C16 C15 0.7(6) . . . .
Ir N11 C16 C15 176.4(3) . . . .
C12 N11 C16 C17 -178.9(3) . . . .
Ir N11 C16 C17 -3.3(4) . . . .
C14 C15 C16 N11 -0.1(7) . . . .
C14 C15 C16 C17 179.5(4) . . . .
N11 C16 C17 N21 7.9(5) . . . .
C15 C16 C17 N21 -171.8(4) . . . .
N11 C16 C17 C18 -170.4(4) . . . .
C15 C16 C17 C18 9.9(7) . . . .
N21 C17 C18 N19 0.5(4) . . . .
C16 C17 C18 N19 178.9(4) . . . .
C17 C18 N19 N20 -0.4(5) . . . .
C17 C18 N19 C22 -178.5(4) . . . .
C18 N19 N20 N21 0.1(4) . . . .
C22 N19 N20 N21 178.4(4) . . . .
N19 N20 N21 C17 0.2(4) . . . .
N19 N20 N21 Ir -168.0(3) . . . .
C18 C17 N21 N20 -0.4(4) . . . .
C16 C17 N21 N20 -179.1(3) . . . .
C18 C17 N21 Ir 170.1(3) . . . .
C16 C17 N21 Ir -8.7(4) . . . .
C42 Ir N21 N20 -6.7(4) . . . .
C62 Ir N21 N20 167.4(10) . . . .
N51 Ir N21 N20 -101.7(3) . . . .
N31 Ir N21 N20 73.1(3) . . . .
N11 Ir N21 N20 172.7(4) . . . .
C42 Ir N21 C17 -174.4(3) . . . .
C62 Ir N21 C17 -0.2(11) . . . .
N51 Ir N21 C17 90.7(3) . . . .
N31 Ir N21 C17 -94.5(3) . . . .
N11 Ir N21 C17 5.1(3) . . . .
N20 N19 C22 B1 166.5(4) . . . .
C18 N19 C22 B1 -15.5(7) . . . .
N19 C22 B1 F2 -53.0(6) . . . .
N19 C22 B1 F3 -173.4(4) . . . .
N19 C22 B1 F1 65.6(6) . . . .
C42 Ir N31 C32 -176.5(4) . . . .
C62 Ir N31 C32 -86.3(4) . . . .
N51 Ir N31 C32 -125.0(7) . . . .
N21 Ir N31 C32 86.3(4) . . . .
N11 Ir N31 C32 10.7(4) . . . .
C42 Ir N31 C36 -4.1(3) . . . .
C62 Ir N31 C36 86.1(3) . . . .
N51 Ir N31 C36 47.5(9) . . . .
N21 Ir N31 C36 -101.3(3) . . . .
N11 Ir N31 C36 -176.9(3) . . . .
C36 N31 C32 C33 -0.4(7) . . . .
Ir N31 C32 C33 171.8(5) . . . .
N31 C32 C33 C34 -0.2(10) . . . .
C32 C33 C34 C35 0.9(12) . . . .
C33 C34 C35 C36 -1.0(12) . . . .
C32 N31 C36 C35 0.3(7) . . . .
Ir N31 C36 C35 -172.4(4) . . . .
C32 N31 C36 C37 178.1(4) . . . .
Ir N31 C36 C37 5.4(5) . . . .
C34 C35 C36 N31 0.4(9) . . . .
C34 C35 C36 C37 -177.1(6) . . . .
N31 C36 C37 C38 175.3(4) . . . .
C35 C36 C37 C38 -7.0(8) . . . .
N31 C36 C37 C42 -4.1(5) . . . .
C35 C36 C37 C42 173.6(5) . . . .
C42 C37 C38 N39 0.0(8) . . . .
C36 C37 C38 N39 -179.4(5) . . . .
C42 C37 C38 F38 179.4(4) . . . .
C36 C37 C38 F38 0.0(8) . . . .
F38 C38 N39 C40 179.7(5) . . . .
C37 C38 N39 C40 -0.8(8) . . . .
C38 N39 C40 F40 179.4(5) . . . .
C38 N39 C40 C41 1.1(8) . . . .
N39 C40 C41 C42 -0.5(7) . . . .
F40 C40 C41 C42 -178.7(4) . . . .
C40 C41 C42 C37 -0.4(6) . . . .
C40 C41 C42 Ir 178.8(3) . . . .
C38 C37 C42 C41 0.6(6) . . . .
C36 C37 C42 C41 -179.9(4) . . . .
C38 C37 C42 Ir -178.7(3) . . . .
C36 C37 C42 Ir 0.8(5) . . . .
C62 Ir C42 C41 90.5(4) . . . .
N51 Ir C42 C41 10.2(4) . . . .
N31 Ir C42 C41 -177.6(4) . . . .
N21 Ir C42 C41 -90.3(3) . . . .
N11 Ir C42 C41 -94.2(11) . . . .
C62 Ir C42 C37 -90.3(3) . . . .
N51 Ir C42 C37 -170.6(3) . . . .
N31 Ir C42 C37 1.7(3) . . . .
N21 Ir C42 C37 89.0(3) . . . .
N11 Ir C42 C37 85.0(11) . . . .
C42 Ir N51 C52 -86.8(3) . . . .
C62 Ir N51 C52 -176.8(3) . . . .
N31 Ir N51 C52 -137.4(7) . . . .
N21 Ir N51 C52 10.8(3) . . . .
N11 Ir N51 C52 86.2(3) . . . .
C42 Ir N51 C56 90.3(3) . . . .
C62 Ir N51 C56 0.4(3) . . . .
N31 Ir N51 C56 39.7(8) . . . .
N21 Ir N51 C56 -172.1(3) . . . .
N11 Ir N51 C56 -96.6(3) . . . .
C56 N51 C52 C53 -0.8(6) . . . .
Ir N51 C52 C53 176.2(3) . . . .
N51 C52 C53 C54 0.2(7) . . . .
C52 C53 C54 C55 0.7(7) . . . .
C53 C54 C55 C56 -1.0(7) . . . .
C52 N51 C56 C55 0.5(6) . . . .
Ir N51 C56 C55 -176.7(3) . . . .
C52 N51 C56 C57 179.0(3) . . . .
Ir N51 C56 C57 1.8(4) . . . .
C54 C55 C56 N51 0.4(6) . . . .
C54 C55 C56 C57 -177.9(4) . . . .
N51 C56 C57 C58 176.0(4) . . . .
C55 C56 C57 C58 -5.6(7) . . . .
N51 C56 C57 C62 -3.9(5) . . . .
C55 C56 C57 C62 174.4(4) . . . .
C62 C57 C58 N59 -0.4(7) . . . .
C56 C57 C58 N59 179.6(4) . . . .
C62 C57 C58 F58 179.6(4) . . . .
C56 C57 C58 F58 -0.4(7) . . . .
F58 C58 N59 C60 179.5(4) . . . .
C57 C58 N59 C60 -0.5(8) . . . .
C58 N59 C60 F60 -178.7(4) . . . .
C58 N59 C60 C61 1.5(8) . . . .
N59 C60 C61 C62 -1.3(7) . . . .
F60 C60 C61 C62 178.8(4) . . . .
C60 C61 C62 C57 0.2(6) . . . .
C60 C61 C62 Ir 175.9(3) . . . .
C58 C57 C62 C61 0.5(6) . . . .
C56 C57 C62 C61 -179.5(4) . . . .
C58 C57 C62 Ir -175.7(3) . . . .
C56 C57 C62 Ir 4.2(4) . . . .
C42 Ir C62 C61 88.1(4) . . . .
N51 Ir C62 C61 -178.3(4) . . . .
N31 Ir C62 C61 8.0(4) . . . .
N21 Ir C62 C61 -86.1(11) . . . .
N11 Ir C62 C61 -91.3(4) . . . .
C42 Ir C62 C57 -96.0(3) . . . .
N51 Ir C62 C57 -2.5(3) . . . .
N31 Ir C62 C57 -176.2(3) . . . .
N21 Ir C62 C57 89.7(11) . . . .
N11 Ir C62 C57 84.5(3) . . . .
