#------------------------------------------------------------------------------
#$Date: 2019-09-02 09:59:28 +0300 (Mon, 02 Sep 2019) $
#$Revision: 217904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233597.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_7233597
loop_
_publ_author_name
'K. S. Bejoymohandas'
'T. M. George'
'S. Bhattacharya'
'S. Natarajan'
'M. L. P. Reddy'
_publ_section_title
;
 AIPE-active green phosphorescent iridium(III) complex impregnated test
 strips for the vapor-phase detection of 2,4,6-trinitrotoluene (TNT)
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              515
_journal_page_last               523
_journal_paper_doi               10.1039/C3TC31941E
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C34 H20 F4 Ir N5'
_chemical_formula_weight         766.75
_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                99.607(2)
_cell_angle_beta                 101.025(2)
_cell_angle_gamma                106.326(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5196(3)
_cell_length_b                   16.0199(5)
_cell_length_c                   17.2926(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3176.08(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24642
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.771
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0361
_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)+(0.0354P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                9493
_reflns_number_total             12493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-515.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_cell_volume        3176.08(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233597
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
Ir1 Ir 0.824226(16) 0.183924(13) 0.446925(11) 0.03875(7) Uani 1 1 d . . .
Ir2 Ir 1.216772(17) 0.305165(13) 0.050137(12) 0.04145(7) Uani 1 1 d . . .
F1 F 0.4214(3) 0.0898(3) 0.5140(2) 0.0946(13) Uani 1 1 d . . .
F2 F 0.4141(3) 0.1699(3) 0.2668(3) 0.1122(17) Uani 1 1 d . . .
F3 F 0.8434(4) 0.4657(2) 0.67808(19) 0.0828(11) Uani 1 1 d . . .
F4 F 0.8710(4) 0.5148(2) 0.42447(19) 0.0870(12) Uani 1 1 d . . .
F5 F 1.1264(3) 0.0281(3) 0.1815(2) 0.0927(13) Uani 1 1 d . . .
F6 F 1.1520(4) 0.2949(3) 0.3502(2) 0.0942(13) Uani 1 1 d . . .
F7 F 0.7663(3) 0.1407(3) -0.0998(3) 0.0981(13) Uani 1 1 d . . .
F8 F 0.8745(3) 0.4331(3) 0.0531(2) 0.0826(11) Uani 1 1 d . . .
N1 N 0.8251(4) 0.0562(3) 0.3893(3) 0.0439(10) Uani 1 1 d . . .
N2 N 0.7810(4) 0.1376(3) 0.5443(2) 0.0441(10) Uani 1 1 d . . .
N3 N 0.8537(3) 0.2423(3) 0.3524(2) 0.0400(10) Uani 1 1 d . . .
N4 N 1.0017(3) 0.1921(3) 0.4807(2) 0.0401(10) Uani 1 1 d . . .
N5 N 0.9321(4) -0.0347(3) 0.3646(3) 0.0516(12) Uani 1 1 d . . .
N6 N 1.2208(4) 0.4319(3) 0.1002(3) 0.0486(11) Uani 1 1 d . . .
N7 N 1.2724(4) 0.3530(3) -0.0471(2) 0.0460(11) Uani 1 1 d . . .
N8 N 1.4005(4) 0.3312(3) 0.0831(2) 0.0437(10) Uani 1 1 d . . .
N9 N 1.1958(4) 0.1751(3) 0.0027(3) 0.0478(11) Uani 1 1 d . . .
N10 N 1.4222(4) 0.4027(3) -0.1028(3) 0.0577(13) Uani 1 1 d . . .
C1 C 0.8563(5) 0.1266(4) 0.6040(3) 0.0572(15) Uani 1 1 d . . .
H1 H 0.9304 0.1322 0.5988 0.069 Uiso 1 1 calc R . .
C2 C 0.8268(6) 0.1068(4) 0.6744(4) 0.075(2) Uani 1 1 d . . .
H2 H 0.8804 0.0994 0.7157 0.090 Uiso 1 1 calc R . .
C3 C 0.7179(6) 0.0987(5) 0.6814(4) 0.081(2) Uani 1 1 d . . .
H3 H 0.6969 0.0877 0.7284 0.098 Uiso 1 1 calc R . .
C4 C 0.6396(5) 0.1070(4) 0.6182(4) 0.0689(18) Uani 1 1 d . . .
H4 H 0.5646 0.0999 0.6221 0.083 Uiso 1 1 calc R . .
C5 C 0.6705(4) 0.1257(3) 0.5489(3) 0.0486(14) Uani 1 1 d . . .
C6 C 0.5984(4) 0.1356(3) 0.4760(3) 0.0491(14) Uani 1 1 d . . .
C7 C 0.4798(5) 0.1187(4) 0.4593(4) 0.0643(17) Uani 1 1 d . . .
C8 C 0.4164(5) 0.1292(5) 0.3911(4) 0.082(2) Uani 1 1 d . . .
H8 H 0.3374 0.1174 0.3820 0.099 Uiso 1 1 calc R . .
C9 C 0.4754(6) 0.1583(5) 0.3363(4) 0.074(2) Uani 1 1 d . . .
C10 C 0.5925(4) 0.1757(4) 0.3474(4) 0.0553(15) Uani 1 1 d . . .
H10 H 0.6286 0.1945 0.3081 0.066 Uiso 1 1 calc R . .
C11 C 0.6552(4) 0.1647(3) 0.4176(3) 0.0406(12) Uani 1 1 d . . .
C12 C 0.8618(4) 0.1987(4) 0.2818(3) 0.0520(14) Uani 1 1 d . . .
H12 H 0.8539 0.1382 0.2738 0.062 Uiso 1 1 calc R . .
C13 C 0.8815(5) 0.2416(4) 0.2214(3) 0.0627(17) Uani 1 1 d . . .
H13 H 0.8855 0.2099 0.1724 0.075 Uiso 1 1 calc R . .
C14 C 0.8952(5) 0.3303(4) 0.2327(3) 0.0601(16) Uani 1 1 d . . .
H14 H 0.9103 0.3601 0.1921 0.072 Uiso 1 1 calc R . .
C15 C 0.8865(5) 0.3755(4) 0.3048(3) 0.0539(15) Uani 1 1 d . . .
H15 H 0.8949 0.4361 0.3131 0.065 Uiso 1 1 calc R . .
C16 C 0.8652(4) 0.3308(3) 0.3657(3) 0.0422(12) Uani 1 1 d . . .
C17 C 0.8556(4) 0.3700(3) 0.4461(3) 0.0406(12) Uani 1 1 d . . .
C18 C 0.8610(5) 0.4568(4) 0.4744(3) 0.0557(15) Uani 1 1 d . . .
C19 C 0.8574(5) 0.4916(4) 0.5513(3) 0.0592(16) Uani 1 1 d . . .
H19 H 0.8623 0.5509 0.5688 0.071 Uiso 1 1 calc R . .
C20 C 0.8462(5) 0.4328(4) 0.6006(3) 0.0552(15) Uani 1 1 d . . .
C21 C 0.8391(5) 0.3465(4) 0.5773(3) 0.0477(13) Uani 1 1 d . . .
H21 H 0.8328 0.3102 0.6140 0.057 Uiso 1 1 calc R . .
C22 C 0.8411(4) 0.3110(3) 0.4981(3) 0.0401(12) Uani 1 1 d . . .
C23 C 0.7523(5) -0.0216(4) 0.3385(3) 0.0456(13) Uani 1 1 d . . .
C24 C 0.6327(5) -0.0503(4) 0.3021(3) 0.0591(15) Uani 1 1 d . . .
H24 H 0.5887 -0.0131 0.3107 0.071 Uiso 1 1 calc R . .
C25 C 0.5851(6) -0.1343(4) 0.2543(4) 0.0702(18) Uani 1 1 d . . .
H25 H 0.5065 -0.1548 0.2304 0.084 Uiso 1 1 calc R . .
C26 C 0.6482(6) -0.1912(4) 0.2393(4) 0.0685(17) Uani 1 1 d . . .
H26 H 0.6113 -0.2481 0.2056 0.082 Uiso 1 1 calc R . .
C27 C 0.7631(6) -0.1650(4) 0.2731(3) 0.0631(17) Uani 1 1 d . . .
H27 H 0.8047 -0.2038 0.2631 0.076 Uiso 1 1 calc R . .
C28 C 0.8186(5) -0.0787(4) 0.3234(3) 0.0514(14) Uani 1 1 d . . .
C29 C 0.9283(5) 0.0436(3) 0.4013(3) 0.0429(12) Uani 1 1 d . . .
C30 C 1.0265(4) 0.1169(4) 0.4541(3) 0.0423(13) Uani 1 1 d . . .
C31 C 1.1375(5) 0.1127(4) 0.4755(3) 0.0533(15) Uani 1 1 d . . .
H31 H 1.1527 0.0605 0.4565 0.064 Uiso 1 1 calc R . .
C32 C 1.2241(5) 0.1858(5) 0.5247(3) 0.0627(17) Uani 1 1 d . . .
H32 H 1.2985 0.1837 0.5400 0.075 Uiso 1 1 calc R . .
C33 C 1.1994(5) 0.2634(5) 0.5515(4) 0.0666(17) Uani 1 1 d . . .
H33 H 1.2569 0.3140 0.5848 0.080 Uiso 1 1 calc R . .
C34 C 1.0876(5) 0.2640(4) 0.5276(3) 0.0524(14) Uani 1 1 d . . .
H34 H 1.0714 0.3162 0.5447 0.063 Uiso 1 1 calc R . .
C35 C 1.1844(4) 0.2525(4) 0.1444(3) 0.0457(13) Uani 1 1 d . . .
C36 C 1.1793(5) 0.2979(4) 0.2197(3) 0.0560(15) Uani 1 1 d . . .
H36 H 1.1908 0.3591 0.2305 0.067 Uiso 1 1 calc R . .
C37 C 1.1569(5) 0.2502(5) 0.2773(4) 0.0684(19) Uani 1 1 d . . .
C38 C 1.1371(5) 0.1596(5) 0.2655(4) 0.0676(19) Uani 1 1 d . . .
H38 H 1.1203 0.1292 0.3053 0.081 Uiso 1 1 calc R . .
C39 C 1.1435(5) 0.1169(4) 0.1923(4) 0.0602(17) Uani 1 1 d . . .
C40 C 1.1649(4) 0.1600(4) 0.1313(3) 0.0488(14) Uani 1 1 d . . .
C41 C 1.1713(4) 0.1171(4) 0.0512(3) 0.0498(14) Uani 1 1 d . . .
C42 C 1.1537(6) 0.0284(4) 0.0219(4) 0.078(2) Uani 1 1 d . . .
H42 H 1.1392 -0.0114 0.0550 0.094 Uiso 1 1 calc R . .
C43 C 1.1573(7) -0.0024(5) -0.0566(5) 0.097(3) Uani 1 1 d . . .
H43 H 1.1438 -0.0631 -0.0766 0.116 Uiso 1 1 calc R . .
C44 C 1.1808(6) 0.0566(5) -0.1051(4) 0.085(2) Uani 1 1 d . . .
H44 H 1.1825 0.0367 -0.1584 0.102 Uiso 1 1 calc R . .
C45 C 1.2013(5) 0.1441(4) -0.0733(4) 0.0614(16) Uani 1 1 d . . .
H45 H 1.2199 0.1847 -0.1052 0.074 Uiso 1 1 calc R . .
C46 C 1.4605(5) 0.3190(4) 0.1511(3) 0.0559(15) Uani 1 1 d . . .
H46 H 1.4212 0.2959 0.1873 0.067 Uiso 1 1 calc R . .
C47 C 1.5784(5) 0.3394(4) 0.1690(4) 0.0691(19) Uani 1 1 d . . .
H47 H 1.6177 0.3302 0.2165 0.083 Uiso 1 1 calc R . .
C48 C 1.6373(5) 0.3735(4) 0.1157(4) 0.0674(17) Uani 1 1 d . . .
H48 H 1.7169 0.3885 0.1271 0.081 Uiso 1 1 calc R . .
C49 C 1.5773(5) 0.3850(4) 0.0458(4) 0.0560(15) Uani 1 1 d . . .
H49 H 1.6156 0.4064 0.0084 0.067 Uiso 1 1 calc R . .
C50 C 1.4586(4) 0.3648(3) 0.0307(3) 0.0451(13) Uani 1 1 d . . .
C51 C 1.3864(5) 0.3752(3) -0.0405(3) 0.0449(13) Uani 1 1 d . . .
C52 C 1.3208(6) 0.3984(4) -0.1535(3) 0.0567(16) Uani 1 1 d . . .
C53 C 1.2994(7) 0.4189(4) -0.2299(4) 0.083(2) Uani 1 1 d . . .
H53 H 1.3595 0.4393 -0.2536 0.100 Uiso 1 1 calc R . .
C54 C 1.1911(8) 0.4086(5) -0.2679(4) 0.088(3) Uani 1 1 d . . .
H54 H 1.1770 0.4225 -0.3182 0.105 Uiso 1 1 calc R . .
C55 C 1.0980(7) 0.3774(4) -0.2340(4) 0.084(2) Uani 1 1 d . . .
H55 H 1.0243 0.3716 -0.2624 0.100 Uiso 1 1 calc R . .
C56 C 1.1131(6) 0.3549(4) -0.1596(3) 0.0666(18) Uani 1 1 d . . .
H56 H 1.0517 0.3328 -0.1376 0.080 Uiso 1 1 calc R . .
C57 C 1.2286(5) 0.3680(3) -0.1194(3) 0.0488(14) Uani 1 1 d . . .
C58 C 1.3174(5) 0.5002(4) 0.1353(3) 0.0605(16) Uani 1 1 d . . .
H58 H 1.3879 0.4913 0.1364 0.073 Uiso 1 1 calc R . .
C59 C 1.3155(6) 0.5834(4) 0.1701(4) 0.0724(19) Uani 1 1 d . . .
H59 H 1.3836 0.6301 0.1948 0.087 Uiso 1 1 calc R . .
C60 C 1.2113(7) 0.5961(4) 0.1675(4) 0.076(2) Uani 1 1 d . . .
H60 H 1.2083 0.6514 0.1918 0.091 Uiso 1 1 calc R . .
C61 C 1.1121(6) 0.5280(4) 0.1295(3) 0.0596(16) Uani 1 1 d . . .
H61 H 1.0417 0.5373 0.1277 0.072 Uiso 1 1 calc R . .
C62 C 1.1151(5) 0.4449(4) 0.0936(3) 0.0482(14) Uani 1 1 d . . .
C63 C 1.0203(5) 0.3658(4) 0.0466(3) 0.0460(13) Uani 1 1 d . . .
C64 C 0.9047(5) 0.3611(4) 0.0256(4) 0.0579(16) Uani 1 1 d . . .
C65 C 0.8181(5) 0.2870(5) -0.0215(4) 0.0687(19) Uani 1 1 d . . .
H65 H 0.7417 0.2852 -0.0337 0.082 Uiso 1 1 calc R . .
C66 C 0.8508(5) 0.2160(5) -0.0493(4) 0.0649(17) Uani 1 1 d . . .
C67 C 0.9608(5) 0.2150(4) -0.0323(4) 0.0591(16) Uani 1 1 d . . .
H67 H 0.9772 0.1639 -0.0530 0.071 Uiso 1 1 calc R . .
C68 C 1.0483(5) 0.2897(4) 0.0156(3) 0.0481(14) 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
Ir Ir -1.4442 7.9887 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 C22 85.72(19) . .
C11 Ir1 N2 80.40(18) . .
C22 Ir1 N2 93.09(17) . .
C11 Ir1 N3 93.95(17) . .
C22 Ir1 N3 80.41(17) . .
N2 Ir1 N3 171.74(16) . .
C11 Ir1 N1 99.87(18) . .
C22 Ir1 N1 173.20(17) . .
N2 Ir1 N1 91.67(15) . .
N3 Ir1 N1 95.26(16) . .
C11 Ir1 N4 174.55(16) . .
C22 Ir1 N4 98.53(18) . .
N2 Ir1 N4 95.90(15) . .
N3 Ir1 N4 90.14(14) . .
N1 Ir1 N4 76.13(16) . .
C68 Ir2 C35 87.80(19) . .
C68 Ir2 N9 94.2(2) . .
C35 Ir2 N9 80.2(2) . .
C68 Ir2 N6 80.6(2) . .
C35 Ir2 N6 96.35(19) . .
N9 Ir2 N6 173.85(16) . .
C68 Ir2 N7 100.04(17) . .
C35 Ir2 N7 171.24(18) . .
N9 Ir2 N7 95.25(16) . .
N6 Ir2 N7 88.85(16) . .
C68 Ir2 N8 175.33(16) . .
C35 Ir2 N8 96.18(17) . .
N9 Ir2 N8 88.93(16) . .
N6 Ir2 N8 96.51(17) . .
N7 Ir2 N8 76.17(15) . .
C29 N1 C23 103.9(4) . .
C29 N1 Ir1 115.9(4) . .
C23 N1 Ir1 140.2(4) . .
C1 N2 C5 120.1(4) . .
C1 N2 Ir1 123.6(4) . .
C5 N2 Ir1 116.0(3) . .
C12 N3 C16 120.5(4) . .
C12 N3 Ir1 124.1(4) . .
C16 N3 Ir1 115.4(3) . .
C34 N4 C30 118.4(4) . .
C34 N4 Ir1 125.2(4) . .
C30 N4 Ir1 116.3(3) . .
C29 N5 C28 102.2(4) . .
C58 N6 C62 120.2(5) . .
C58 N6 Ir2 123.9(4) . .
C62 N6 Ir2 115.8(4) . .
C51 N7 C57 104.6(4) . .
C51 N7 Ir2 115.5(3) . .
C57 N7 Ir2 139.9(4) . .
C46 N8 C50 118.4(5) . .
C46 N8 Ir2 125.7(3) . .
C50 N8 Ir2 115.9(3) . .
C45 N9 C41 119.7(5) . .
C45 N9 Ir2 123.6(4) . .
C41 N9 Ir2 116.6(4) . .
C51 N10 C52 101.8(5) . .
N2 C1 C2 121.7(5) . .
C3 C2 C1 118.7(6) . .
C2 C3 C4 119.3(6) . .
C3 C4 C5 120.9(6) . .
N2 C5 C4 119.2(5) . .
N2 C5 C6 112.7(4) . .
C4 C5 C6 128.2(5) . .
C7 C6 C11 117.6(5) . .
C7 C6 C5 126.1(5) . .
C11 C6 C5 116.3(4) . .
C8 C7 F1 116.4(5) . .
C8 C7 C6 124.1(5) . .
F1 C7 C6 119.5(5) . .
C7 C8 C9 116.2(6) . .
F2 C9 C8 117.8(6) . .
F2 C9 C10 118.7(5) . .
C8 C9 C10 123.5(6) . .
C11 C10 C9 119.0(5) . .
C10 C11 C6 119.4(5) . .
C10 C11 Ir1 126.5(4) . .
C6 C11 Ir1 114.1(3) . .
N3 C12 C13 121.2(5) . .
C14 C13 C12 120.2(6) . .
C13 C14 C15 119.1(5) . .
C14 C15 C16 120.2(5) . .
N3 C16 C15 118.9(5) . .
N3 C16 C17 114.5(4) . .
C15 C16 C17 126.6(5) . .
C18 C17 C22 118.5(5) . .
C18 C17 C16 126.6(4) . .
C22 C17 C16 114.9(5) . .
C19 C18 F4 115.6(5) . .
C19 C18 C17 124.5(5) . .
F4 C18 C17 119.9(5) . .
C18 C19 C20 115.3(5) . .
C21 C20 F3 119.4(5) . .
C21 C20 C19 123.9(5) . .
F3 C20 C19 116.7(5) . .
C20 C21 C22 120.5(5) . .
C21 C22 C17 117.2(5) . .
C21 C22 Ir1 128.2(3) . .
C17 C22 Ir1 114.6(4) . .
N1 C23 C24 132.0(5) . .
N1 C23 C28 107.3(5) . .
C24 C23 C28 120.7(5) . .
C25 C24 C23 117.0(6) . .
C24 C25 C26 123.1(6) . .
C27 C26 C25 120.9(6) . .
C26 C27 C28 119.2(6) . .
N5 C28 C27 131.8(6) . .
N5 C28 C23 109.2(5) . .
C27 C28 C23 119.0(6) . .
N5 C29 N1 117.3(5) . .
N5 C29 C30 125.4(5) . .
N1 C29 C30 117.3(5) . .
N4 C30 C31 121.5(5) . .
N4 C30 C29 114.2(4) . .
C31 C30 C29 124.2(5) . .
C32 C31 C30 119.6(6) . .
C31 C32 C33 119.0(5) . .
C34 C33 C32 118.8(6) . .
N4 C34 C33 122.6(6) . .
C36 C35 C40 118.1(5) . .
C36 C35 Ir2 127.2(4) . .
C40 C35 Ir2 114.7(4) . .
C37 C36 C35 118.8(6) . .
F6 C37 C38 117.6(5) . .
F6 C37 C36 118.3(7) . .
C38 C37 C36 124.1(6) . .
C39 C38 C37 116.2(6) . .
F5 C39 C38 116.1(5) . .
F5 C39 C40 120.8(6) . .
C38 C39 C40 123.1(6) . .
C39 C40 C35 119.8(5) . .
C39 C40 C41 125.2(5) . .
C35 C40 C41 115.0(4) . .
N9 C41 C42 119.2(5) . .
N9 C41 C40 113.5(5) . .
C42 C41 C40 127.3(5) . .
C41 C42 C43 120.4(6) . .
C44 C43 C42 119.9(7) . .
C45 C44 C43 118.2(7) . .
N9 C45 C44 122.7(6) . .
N8 C46 C47 122.3(5) . .
C48 C47 C46 119.2(5) . .
C49 C48 C47 119.2(5) . .
C48 C49 C50 119.7(5) . .
N8 C50 C49 121.2(5) . .
N8 C50 C51 114.2(4) . .
C49 C50 C51 124.6(5) . .
N10 C51 N7 116.0(5) . .
N10 C51 C50 125.7(5) . .
N7 C51 C50 118.2(4) . .
N10 C52 C57 110.5(4) . .
N10 C52 C53 130.3(6) . .
C57 C52 C53 119.2(6) . .
C54 C53 C52 118.9(7) . .
C53 C54 C55 122.0(6) . .
C56 C55 C54 121.9(7) . .
C55 C56 C57 115.4(6) . .
N7 C57 C52 107.1(5) . .
N7 C57 C56 130.3(5) . .
C52 C57 C56 122.5(5) . .
N6 C58 C59 121.7(6) . .
C60 C59 C58 118.7(6) . .
C61 C60 C59 120.3(6) . .
C60 C61 C62 120.5(6) . .
N6 C62 C61 118.5(5) . .
N6 C62 C63 112.6(5) . .
C61 C62 C63 129.0(5) . .
C64 C63 C68 117.6(5) . .
C64 C63 C62 125.2(5) . .
C68 C63 C62 117.1(5) . .
F8 C64 C65 116.7(6) . .
F8 C64 C63 119.4(6) . .
C65 C64 C63 123.9(6) . .
C66 C65 C64 115.6(6) . .
C67 C66 C65 124.4(7) . .
C67 C66 F7 118.1(6) . .
C65 C66 F7 117.5(6) . .
C66 C67 C68 120.0(6) . .
C67 C68 C63 118.5(5) . .
C67 C68 Ir2 127.9(4) . .
C63 C68 Ir2 113.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 2.000(5) .
Ir1 C22 2.014(5) .
Ir1 N2 2.053(4) .
Ir1 N3 2.056(4) .
Ir1 N1 2.125(4) .
Ir1 N4 2.147(4) .
Ir2 C68 2.010(5) .
Ir2 C35 2.013(5) .
Ir2 N9 2.031(5) .
Ir2 N6 2.053(4) .
Ir2 N7 2.116(4) .
Ir2 N8 2.161(4) .
F1 C7 1.364(6) .
F2 C9 1.367(6) .
F3 C20 1.366(6) .
F4 C18 1.368(5) .
F5 C39 1.353(7) .
F6 C37 1.364(7) .
F7 C66 1.384(7) .
F8 C64 1.353(7) .
N1 C29 1.346(6) .
N1 C23 1.359(6) .
N2 C1 1.330(6) .
N2 C5 1.363(6) .
N3 C12 1.338(6) .
N3 C16 1.360(6) .
N4 C34 1.341(6) .
N4 C30 1.357(6) .
N5 C29 1.326(6) .
N5 C28 1.381(7) .
N6 C58 1.335(7) .
N6 C62 1.382(6) .
N7 C51 1.348(6) .
N7 C57 1.354(6) .
N8 C46 1.344(6) .
N8 C50 1.355(6) .
N9 C45 1.348(7) .
N9 C41 1.363(6) .
N10 C51 1.337(6) .
N10 C52 1.374(7) .
C1 C2 1.398(7) .
C2 C3 1.363(9) .
C3 C4 1.373(8) .
C4 C5 1.380(7) .
C5 C6 1.464(7) .
C6 C7 1.395(7) .
C6 C11 1.410(6) .
C7 C8 1.353(8) .
C8 C9 1.373(8) .
C9 C10 1.382(8) .
C10 C11 1.381(7) .
C12 C13 1.367(7) .
C13 C14 1.358(8) .
C14 C15 1.374(8) .
C15 C16 1.394(6) .
C16 C17 1.469(7) .
C17 C18 1.372(7) .
C17 C22 1.409(6) .
C18 C19 1.367(8) .
C19 C20 1.369(7) .
C20 C21 1.347(7) .
C21 C22 1.401(7) .
C23 C24 1.416(7) .
C23 C28 1.423(7) .
C24 C25 1.357(8) .
C25 C26 1.388(8) .
C26 C27 1.359(8) .
C27 C28 1.407(8) .
C29 C30 1.458(7) .
C30 C31 1.391(7) .
C31 C32 1.368(8) .
C32 C33 1.391(8) .
C33 C34 1.385(7) .
C35 C36 1.403(8) .
C35 C40 1.404(7) .
C36 C37 1.376(7) .
C37 C38 1.375(9) .
C38 C39 1.364(9) .
C39 C40 1.380(7) .
C40 C41 1.468(8) .
C41 C42 1.365(8) .
C42 C43 1.378(9) .
C43 C44 1.374(9) .
C44 C45 1.350(8) .
C46 C47 1.379(7) .
C47 C48 1.375(8) .
C48 C49 1.366(7) .
C49 C50 1.390(7) .
C50 C51 1.445(7) .
C52 C57 1.399(8) .
C52 C53 1.409(7) .
C53 C54 1.339(10) .
C54 C55 1.409(9) .
C55 C56 1.385(7) .
C56 C57 1.420(8) .
C58 C59 1.376(8) .
C59 C60 1.369(9) .
C60 C61 1.360(9) .
C61 C62 1.387(8) .
C62 C63 1.455(7) .
C63 C64 1.400(7) .
C63 C68 1.410(7) .
C64 C65 1.365(8) .
C65 C66 1.358(9) .
C66 C67 1.358(8) .
C67 C68 1.380(7) .
