#------------------------------------------------------------------------------
#$Date: 2019-09-25 11:59:24 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234141.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_7234141
loop_
_publ_author_name
'Bihai Tong'
'Hsiao-Yun Ku'
'I.-Jen Chen'
'Yun Chi'
'Hao-Che Kao'
'Chia-Chi Yeh'
'Chih-Hao Chang'
'Shih-Hung Liu'
'Gene-Hsiang Lee'
'Pi-Tai Chou'
_publ_section_title
;
 Heteroleptic Ir(iii) phosphors with bis-tridentate chelating architecture
 for high efficiency OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3460
_journal_page_last               3471
_journal_paper_doi               10.1039/C5TC00163C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C45.5 H31.5 Cl4.5 F6 Ir N5'
_chemical_formula_weight         1113.98
_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                 112.7780(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5300(3)
_cell_length_b                   12.8977(2)
_cell_length_c                   20.1368(4)
_cell_measurement_reflns_used    21667
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.27
_cell_volume                     4437.26(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21667
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                5660
_reflns_number_total             7806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-3460.cif
_cod_data_source_block           ic16926
_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_cell_volume        4437.26(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C45.50 H31.50 Cl4.50 F6 Ir N5'
_cod_database_code               7234141
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
Ir Ir -0.046110(14) 0.11721(2) 0.235452(14) 0.02889(12) Uani 1 1 d . . .
N1 N -0.1053(3) 0.2560(5) 0.2271(3) 0.0330(14) Uani 1 1 d . . .
N2 N -0.1626(3) 0.0776(5) 0.1695(3) 0.0313(14) Uani 1 1 d . . .
N3 N -0.2014(3) -0.0084(5) 0.1398(3) 0.0353(15) Uani 1 1 d . . .
N4 N -0.0104(3) 0.1341(5) 0.1524(3) 0.0316(14) Uani 1 1 d . . .
N5 N -0.0595(3) 0.0516(5) 0.3225(3) 0.0308(14) Uani 1 1 d . . .
C1 C 0.0415(4) 0.2103(6) 0.2996(4) 0.0320(17) Uani 1 1 d . . .
C2 C 0.1193(4) 0.1835(6) 0.3404(4) 0.0339(18) Uani 1 1 d . . .
H2 H 0.1366 0.1147 0.3381 0.041 Uiso 1 1 calc R . .
C3 C 0.1722(4) 0.2566(7) 0.3845(4) 0.0410(19) Uani 1 1 d . . .
C4 C 0.1493(5) 0.3577(7) 0.3875(5) 0.049(2) Uani 1 1 d . . .
H4 H 0.1855 0.4071 0.4170 0.059 Uiso 1 1 calc R . .
C5 C 0.0725(5) 0.3863(6) 0.3469(5) 0.045(2) Uani 1 1 d . . .
H5 H 0.0568 0.4561 0.3484 0.054 Uiso 1 1 calc R . .
C6 C 0.0181(4) 0.3150(6) 0.3039(4) 0.0364(18) Uani 1 1 d . . .
C7 C -0.0638(4) 0.3394(6) 0.2618(4) 0.0375(18) Uani 1 1 d . . .
C8 C -0.1025(5) 0.4329(7) 0.2563(5) 0.052(2) Uani 1 1 d . . .
H8 H -0.0749 0.4923 0.2813 0.062 Uiso 1 1 calc R . .
C9 C -0.1817(5) 0.4390(7) 0.2140(5) 0.055(2) Uani 1 1 d . . .
H9 H -0.2082 0.5033 0.2097 0.066 Uiso 1 1 calc R . .
C10 C -0.2230(5) 0.3527(7) 0.1779(5) 0.048(2) Uani 1 1 d . . .
H10 H -0.2773 0.3567 0.1488 0.057 Uiso 1 1 calc R . .
C11 C -0.1825(4) 0.2605(6) 0.1859(4) 0.0346(18) Uani 1 1 d . . .
C12 C -0.2141(4) 0.1601(6) 0.1556(4) 0.0351(18) Uani 1 1 d . . .
C13 C -0.2893(4) 0.1231(6) 0.1151(4) 0.0386(19) Uani 1 1 d . . .
H13 H -0.3372 0.1604 0.0977 0.046 Uiso 1 1 calc R . .
C14 C -0.2771(4) 0.0201(6) 0.1069(4) 0.0388(19) Uani 1 1 d . . .
C15 C 0.2530(5) 0.2218(7) 0.4304(5) 0.052(2) Uani 1 1 d . . .
C16 C -0.3374(5) -0.0614(8) 0.0686(5) 0.056(2) Uani 1 1 d . . .
C17 C 0.0211(4) -0.0018(6) 0.2498(4) 0.0280(16) Uani 1 1 d . . .
C18 C 0.0672(4) -0.0104(6) 0.2083(4) 0.0317(17) Uani 1 1 d . . .
C19 C 0.1316(4) -0.0772(6) 0.2334(4) 0.0374(18) Uani 1 1 d . . .
H19 H 0.1646 -0.0826 0.2074 0.045 Uiso 1 1 calc R . .
C20 C 0.1485(5) -0.1366(6) 0.2961(4) 0.045(2) Uani 1 1 d . A .
C21 C 0.1012(4) -0.1264(6) 0.3352(4) 0.0366(18) Uani 1 1 d . . .
H21 H 0.1135 -0.1630 0.3792 0.044 Uiso 1 1 calc R . .
C22 C 0.0362(4) -0.0627(5) 0.3096(4) 0.0328(17) Uani 1 1 d . . .
C23 C 0.0427(4) 0.0632(5) 0.1489(4) 0.0303(16) Uani 1 1 d . . .
C24 C 0.0666(4) 0.0691(6) 0.0883(4) 0.0315(17) Uani 1 1 d . . .
C25 C 0.1133(4) -0.0085(6) 0.0740(4) 0.0358(18) Uani 1 1 d . . .
H25 H 0.1304 -0.0665 0.1053 0.043 Uiso 1 1 calc R . .
C26 C 0.1342(4) -0.0011(6) 0.0159(4) 0.0401(19) Uani 1 1 d . . .
H26 H 0.1660 -0.0533 0.0079 0.048 Uiso 1 1 calc R . .
C27 C 0.1093(5) 0.0816(6) -0.0311(4) 0.044(2) Uani 1 1 d . . .
H27 H 0.1241 0.0859 -0.0712 0.053 Uiso 1 1 calc R . .
C28 C 0.0628(4) 0.1584(7) -0.0200(4) 0.0413(19) Uani 1 1 d . . .
H28 H 0.0464 0.2156 -0.0521 0.050 Uiso 1 1 calc R . .
C29 C 0.0402(4) 0.1516(6) 0.0384(4) 0.0343(17) Uani 1 1 d . . .
C30 C -0.0131(4) 0.2225(6) 0.0475(4) 0.0397(19) Uani 1 1 d . . .
H30 H -0.0326 0.2780 0.0144 0.048 Uiso 1 1 calc R . .
C31 C -0.0367(4) 0.2125(6) 0.1024(4) 0.0357(18) Uani 1 1 d . . .
H31 H -0.0730 0.2614 0.1068 0.043 Uiso 1 1 calc R . .
C32 C -0.0183(4) -0.0372(6) 0.3484(4) 0.0304(16) Uani 1 1 d . . .
C33 C -0.0316(4) -0.0966(5) 0.4020(4) 0.0314(17) Uani 1 1 d . . .
C34 C -0.0017(4) -0.1976(6) 0.4219(4) 0.0370(18) Uani 1 1 d . . .
H34 H 0.0270 -0.2298 0.3973 0.044 Uiso 1 1 calc R . .
C35 C -0.0135(4) -0.2497(6) 0.4757(4) 0.0418(19) Uani 1 1 d . . .
H35 H 0.0064 -0.3179 0.4881 0.050 Uiso 1 1 calc R . .
C36 C -0.0553(4) -0.2021(7) 0.5131(4) 0.042(2) Uani 1 1 d . . .
H36 H -0.0602 -0.2366 0.5528 0.051 Uiso 1 1 calc R . .
C37 C -0.0885(4) -0.1077(6) 0.4927(4) 0.0386(19) Uani 1 1 d . . .
H37 H -0.1187 -0.0782 0.5168 0.046 Uiso 1 1 calc R . .
C38 C -0.0787(4) -0.0525(6) 0.4362(4) 0.0333(17) Uani 1 1 d . . .
C39 C -0.1157(4) 0.0415(6) 0.4113(4) 0.0349(18) Uani 1 1 d . . .
H39 H -0.1468 0.0724 0.4340 0.042 Uiso 1 1 calc R . .
C40 C -0.1074(4) 0.0894(6) 0.3544(4) 0.0334(17) Uani 1 1 d . . .
H40 H -0.1359 0.1513 0.3362 0.040 Uiso 1 1 calc R . .
C41 C 0.2225(5) -0.2050(7) 0.3270(5) 0.063(3) Uani 1 1 d D . .
C42 C 0.2689(9) -0.2122(13) 0.2785(8) 0.072(4) Uani 0.736(12) 1 d PDU A 1
H42A H 0.2363 -0.2444 0.2326 0.108 Uiso 0.736(12) 1 calc PR A 1
H42B H 0.3159 -0.2542 0.3023 0.108 Uiso 0.736(12) 1 calc PR A 1
H42C H 0.2841 -0.1424 0.2696 0.108 Uiso 0.736(12) 1 calc PR A 1
C43 C 0.2753(8) -0.1562(13) 0.4003(7) 0.082(4) Uani 0.736(12) 1 d PDU A 1
H43A H 0.2805 -0.0816 0.3941 0.123 Uiso 0.736(12) 1 calc PR A 1
H43B H 0.3271 -0.1887 0.4175 0.123 Uiso 0.736(12) 1 calc PR A 1
H43C H 0.2516 -0.1676 0.4355 0.123 Uiso 0.736(12) 1 calc PR A 1
C44 C 0.2022(9) -0.3140(9) 0.3448(10) 0.085(5) Uani 0.736(12) 1 d PDU A 1
H44A H 0.1626 -0.3450 0.3016 0.128 Uiso 0.736(12) 1 calc PR A 1
H44B H 0.1815 -0.3095 0.3827 0.128 Uiso 0.736(12) 1 calc PR A 1
H44C H 0.2493 -0.3572 0.3614 0.128 Uiso 0.736(12) 1 calc PR A 1
C42' C 0.286(2) -0.163(4) 0.301(3) 0.072(4) Uani 0.264(12) 1 d PD A 2
H42D H 0.2718 -0.1827 0.2507 0.108 Uiso 0.264(12) 1 calc PR A 2
H42E H 0.3365 -0.1935 0.3308 0.108 Uiso 0.264(12) 1 calc PR A 2
H42F H 0.2884 -0.0878 0.3058 0.108 Uiso 0.264(12) 1 calc PR A 2
C43' C 0.245(2) -0.249(4) 0.4031(13) 0.082(4) Uani 0.264(12) 1 d PD A 2
H43D H 0.2179 -0.3149 0.4006 0.123 Uiso 0.264(12) 1 calc PR A 2
H43E H 0.2309 -0.1998 0.4328 0.123 Uiso 0.264(12) 1 calc PR A 2
H43F H 0.3020 -0.2611 0.4245 0.123 Uiso 0.264(12) 1 calc PR A 2
C44' C 0.197(2) -0.3141(18) 0.294(2) 0.085(5) Uani 0.264(12) 1 d PD A 2
H44D H 0.1645 -0.3072 0.2424 0.128 Uiso 0.264(12) 1 calc PR A 2
H44E H 0.1676 -0.3490 0.3183 0.128 Uiso 0.264(12) 1 calc PR A 2
H44F H 0.2439 -0.3551 0.2995 0.128 Uiso 0.264(12) 1 calc PR A 2
F1 F 0.2637(3) 0.1215(4) 0.4335(4) 0.094(2) Uani 1 1 d . . .
F2 F 0.3070(3) 0.2641(5) 0.4107(3) 0.0792(17) Uani 1 1 d . . .
F3 F 0.2745(3) 0.2546(5) 0.4993(3) 0.0850(19) Uani 1 1 d . . .
F4 F -0.4103(3) -0.0234(5) 0.0508(4) 0.108(3) Uani 1 1 d . . .
F5 F -0.3351(3) -0.1448(4) 0.1062(3) 0.0748(16) Uani 1 1 d . . .
F6 F -0.3323(4) -0.0917(5) 0.0074(3) 0.0863(19) Uani 1 1 d . . .
C45 C 0.6379(5) 0.2527(7) 0.3232(5) 0.055(2) Uani 1 1 d . . .
H45 H 0.6454 0.3290 0.3318 0.066 Uiso 1 1 calc R . .
Cl1 Cl 0.69375(15) 0.1880(2) 0.40317(13) 0.0693(7) Uani 1 1 d . . .
Cl2 Cl 0.67023(17) 0.2184(2) 0.25422(14) 0.0736(7) Uani 1 1 d . . .
Cl3 Cl 0.53912(14) 0.2245(2) 0.29748(14) 0.0706(7) Uani 1 1 d . . .
C46 C 0.4607(7) -0.0106(11) 0.3922(7) 0.102(8) Uiso 0.50 1 d PD B 1
H46 H 0.4388 -0.0625 0.4163 0.122 Uiso 0.50 1 calc PR B 1
Cl4 Cl 0.4093(5) 0.1043(7) 0.3793(6) 0.167(4) Uiso 0.50 1 d PD B 1
Cl5 Cl 0.5594(5) 0.0075(8) 0.4421(5) 0.165(4) Uiso 0.50 1 d PD B 1
Cl6 Cl 0.4480(7) -0.0542(10) 0.3053(6) 0.239(6) Uiso 0.50 1 d PD B 1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C17 Ir C1 93.7(3) . .
C17 Ir N4 79.1(3) . .
C1 Ir N4 91.5(2) . .
C17 Ir N5 80.1(3) . .
C1 Ir N5 91.8(2) . .
N4 Ir N5 159.1(2) . .
C17 Ir N1 172.6(3) . .
C1 Ir N1 79.0(3) . .
N4 Ir N1 99.8(2) . .
N5 Ir N1 101.0(2) . .
C17 Ir N2 110.2(3) . .
C1 Ir N2 156.0(3) . .
N4 Ir N2 95.0(2) . .
N5 Ir N2 90.3(2) . .
N1 Ir N2 77.2(2) . .
C11 N1 C7 122.7(6) . .
C11 N1 Ir 119.3(5) . .
C7 N1 Ir 118.0(5) . .
N3 N2 C12 109.9(6) . .
N3 N2 Ir 136.6(5) . .
C12 N2 Ir 113.5(5) . .
N2 N3 C14 105.7(6) . .
C23 N4 C31 120.8(6) . .
C23 N4 Ir 116.2(5) . .
C31 N4 Ir 123.0(5) . .
C32 N5 C40 119.2(6) . .
C32 N5 Ir 116.0(4) . .
C40 N5 Ir 124.8(5) . .
C2 C1 C6 117.7(7) . .
C2 C1 Ir 128.0(6) . .
C6 C1 Ir 114.2(5) . .
C1 C2 C3 120.9(7) . .
C4 C3 C2 120.8(7) . .
C4 C3 C15 120.6(7) . .
C2 C3 C15 118.5(8) . .
C3 C4 C5 119.2(8) . .
C4 C5 C6 121.4(8) . .
C5 C6 C1 119.9(7) . .
C5 C6 C7 124.0(7) . .
C1 C6 C7 116.1(6) . .
N1 C7 C8 118.6(7) . .
N1 C7 C6 112.7(6) . .
C8 C7 C6 128.6(7) . .
C7 C8 C9 119.4(8) . .
C8 C9 C10 121.0(8) . .
C11 C10 C9 117.7(7) . .
N1 C11 C10 120.5(7) . .
N1 C11 C12 112.3(6) . .
C10 C11 C12 127.2(7) . .
N2 C12 C13 108.0(7) . .
N2 C12 C11 117.7(6) . .
C13 C12 C11 134.2(7) . .
C14 C13 C12 103.2(6) . .
N3 C14 C13 113.2(7) . .
N3 C14 C16 118.9(7) . .
C13 C14 C16 127.9(7) . .
F1 C15 F2 107.5(8) . .
F1 C15 F3 106.5(8) . .
F2 C15 F3 102.8(7) . .
F1 C15 C3 115.2(7) . .
F2 C15 C3 112.4(7) . .
F3 C15 C3 111.6(7) . .
F5 C16 F6 107.3(8) . .
F5 C16 F4 105.0(8) . .
F6 C16 F4 106.5(8) . .
F5 C16 C14 115.2(8) . .
F6 C16 C14 111.9(8) . .
F4 C16 C14 110.5(7) . .
C22 C17 C18 120.6(6) . .
C22 C17 Ir 119.2(5) . .
C18 C17 Ir 118.6(5) . .
C19 C18 C17 117.5(6) . .
C19 C18 C23 130.5(6) . .
C17 C18 C23 111.6(6) . .
C18 C19 C20 121.6(7) . .
C21 C20 C19 119.1(7) . .
C21 C20 C41 118.8(7) . .
C19 C20 C41 121.9(7) . .
C22 C21 C20 119.6(7) . .
C17 C22 C21 121.3(7) . .
C17 C22 C32 111.9(6) . .
C21 C22 C32 126.1(7) . .
N4 C23 C24 118.0(6) . .
N4 C23 C18 113.2(6) . .
C24 C23 C18 128.8(6) . .
C29 C24 C25 117.1(6) . .
C29 C24 C23 120.2(6) . .
C25 C24 C23 122.6(7) . .
C26 C25 C24 121.2(7) . .
C25 C26 C27 120.6(7) . .
C26 C27 C28 120.3(7) . .
C27 C28 C29 119.9(8) . .
C28 C29 C30 121.5(7) . .
C28 C29 C24 120.8(7) . .
C30 C29 C24 117.6(6) . .
C31 C30 C29 120.9(7) . .
C30 C31 N4 122.4(7) . .
N5 C32 C33 120.4(6) . .
N5 C32 C22 111.6(6) . .
C33 C32 C22 127.9(6) . .
C34 C33 C32 123.2(7) . .
C34 C33 C38 118.6(7) . .
C32 C33 C38 118.2(7) . .
C35 C34 C33 120.9(7) . .
C34 C35 C36 120.0(8) . .
C37 C36 C35 120.5(8) . .
C36 C37 C38 120.8(7) . .
C39 C38 C37 122.1(7) . .
C39 C38 C33 118.9(7) . .
C37 C38 C33 118.9(7) . .
C40 C39 C38 120.0(7) . .
C39 C40 N5 122.6(7) . .
C43' C41 C42 127.4(16) . .
C43' C41 C44 54.8(19) . .
C42 C41 C44 110.1(10) . .
C43' C41 C20 118.3(15) . .
C42 C41 C20 114.0(8) . .
C44 C41 C20 111.0(8) . .
C43' C41 C42' 121(2) . .
C42 C41 C42' 28.9(18) . .
C44 C41 C42' 133.0(19) . .
C20 C41 C42' 109.6(18) . .
C43' C41 C44' 91(2) . .
C42 C41 C44' 79.6(17) . .
C44 C41 C44' 37.7(17) . .
C20 C41 C44' 105.8(17) . .
C42' C41 C44' 108(2) . .
C43' C41 C43 51.1(19) . .
C42 C41 C43 109.1(10) . .
C44 C41 C43 105.7(11) . .
C20 C41 C43 106.6(8) . .
C42' C41 C43 84(2) . .
C44' C41 C43 139(2) . .
Cl3 C45 Cl1 110.7(5) . .
Cl3 C45 Cl2 110.6(5) . .
Cl1 C45 Cl2 110.1(5) . .
Cl4 C46 Cl5 111.7(8) . .
Cl4 C46 Cl6 105.7(7) . .
Cl5 C46 Cl6 108.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir C17 1.926(7) .
Ir C1 2.030(7) .
Ir N4 2.034(6) .
Ir N5 2.046(6) .
Ir N1 2.072(6) .
Ir N2 2.113(6) .
N1 C11 1.349(8) .
N1 C7 1.349(9) .
N2 N3 1.332(8) .
N2 C12 1.384(9) .
N3 C14 1.350(9) .
N4 C23 1.366(9) .
N4 C31 1.377(9) .
N5 C32 1.364(9) .
N5 C40 1.371(9) .
C1 C2 1.399(10) .
C1 C6 1.431(10) .
C2 C3 1.402(10) .
C3 C4 1.380(11) .
C3 C15 1.492(11) .
C4 C5 1.389(11) .
C5 C6 1.390(11) .
C6 C7 1.458(10) .
C7 C8 1.385(11) .
C8 C9 1.386(11) .
C9 C10 1.387(12) .
C10 C11 1.382(11) .
C11 C12 1.455(11) .
C12 C13 1.397(10) .
C13 C14 1.369(10) .
C14 C16 1.510(11) .
C15 F1 1.306(10) .
C15 F2 1.330(9) .
C15 F3 1.353(10) .
C16 F5 1.306(11) .
C16 F6 1.331(11) .
C16 F4 1.348(9) .
C17 C22 1.373(10) .
C17 C18 1.411(9) .
C18 C19 1.399(10) .
C18 C23 1.456(10) .
C19 C20 1.404(11) .
C20 C21 1.394(11) .
C20 C41 1.544(11) .
C21 C22 1.381(10) .
C22 C32 1.531(10) .
C23 C24 1.453(10) .
C24 C29 1.414(11) .
C24 C25 1.424(10) .
C25 C26 1.369(10) .
C26 C27 1.382(11) .
C27 C28 1.386(11) .
C28 C29 1.396(10) .
C29 C30 1.409(10) .
C30 C31 1.344(10) .
C32 C33 1.422(10) .
C33 C34 1.412(10) .
C33 C38 1.423(10) .
C34 C35 1.363(10) .
C35 C36 1.413(11) .
C36 C37 1.354(10) .
C37 C38 1.412(10) .
C38 C39 1.387(10) .
C39 C40 1.362(10) .
C41 C43' 1.533(10) .
C41 C42 1.533(9) .
C41 C44 1.533(9) .
C41 C42' 1.546(10) .
C41 C44' 1.551(10) .
C41 C43 1.554(9) .
C45 Cl3 1.737(9) .
C45 Cl1 1.752(9) .
C45 Cl2 1.768(9) .
C46 Cl4 1.726(10) .
C46 Cl5 1.728(10) .
C46 Cl6 1.765(10) .
