#------------------------------------------------------------------------------
#$Date: 2022-05-19 11:42:29 +0300 (Thu, 19 May 2022) $
#$Revision: 275540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105299.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_8105299
loop_
_publ_author_name
'Chong, Yan Yi'
'Mark-Lee, Wun Fui'
'Ahmad, Ishak'
'Kassim, Mohammad B.'
_publ_section_title
;
 Crystal structure of
 1-[3-(trifluoromethyl)cinnamoyl]-3-(pyridin-2-yl-\kN)pyrazole-κ2
 N-bis(2-phenylpyridinato-k2 C,N)iridium(III) hexafluorophosphate complex,
 [C40H28F3IrN5O]PF6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              825
_journal_page_last               829
_journal_paper_doi               10.1515/ncrs-2020-0029
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C40 H28 F3 Ir N5 O,F6 P'
_chemical_formula_sum            'C40 H28 F9 Ir N5 O P'
_chemical_formula_weight         988.86
_chemical_name_systematic
;
1-[3-(trifluoromethyl)cinnamoyl]-3-(pyridin-2-yl-kN)pyrazole-
kN²-bis(2-phenylpyridinato-k²C,N)iridium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.937(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2282(19)
_cell_length_b                   14.5095(11)
_cell_length_c                   12.6091(10)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    107
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.0
_cell_volume                     3673.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'OLEX2(Dolomanov et al., 2009)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009), OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015), shelXle(Hübschle et. al, 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      107(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1821
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            112848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_T_max  0.6768
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.880
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details
;
 Flack x determined using 2218 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9126
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      16.352
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0484P)²+17.7470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6926
_reflns_number_total             9126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0029_suppl.cif
_cod_data_source_block           b_17052018
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_colour_primary' value 'Orange' was changed
to 'orange' 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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105299
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.398
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.22452(2) 0.42037(2) 0.46589(2) 0.02025(8) Uani 1 1 d . . . . .
P1 P 0.10114(10) 0.78265(12) 0.43177(14) 0.0346(4) Uani 1 1 d D . . . .
F1 F 0.4711(3) 0.5441(4) -0.1143(4) 0.0725(11) Uani 1 1 d D . . . .
F2 F 0.5112(2) 0.6570(4) -0.0172(4) 0.0638(10) Uani 1 1 d D . . . .
F3 F 0.4420(3) 0.6840(4) -0.1540(4) 0.0725(11) Uani 1 1 d D . . . .
F4 F 0.1493(2) 0.7922(4) 0.5429(4) 0.0638(10) Uani 1 1 d D . . . .
F5 F 0.1008(3) 0.8932(3) 0.4195(4) 0.0665(10) Uani 1 1 d D . . . .
F6 F 0.0532(3) 0.7725(3) 0.3191(4) 0.0665(10) Uani 1 1 d D . . . .
F7 F 0.1022(2) 0.6740(3) 0.4440(4) 0.0509(11) Uani 1 1 d . . . . .
F8 F 0.1649(3) 0.7771(4) 0.3704(4) 0.0704(16) Uani 1 1 d . . . . .
F9 F 0.0364(3) 0.7871(5) 0.4928(4) 0.0777(18) Uani 1 1 d . . . . .
O1 O 0.4095(2) 0.6461(4) 0.5037(4) 0.0459(12) Uani 1 1 d . . . . .
N1 N 0.1617(2) 0.4429(3) 0.3292(4) 0.0225(10) Uani 1 1 d . . . . .
N2 N 0.2915(2) 0.3892(4) 0.5963(4) 0.0260(10) Uani 1 1 d . . . . .
N3 N 0.1432(2) 0.4576(3) 0.5522(4) 0.0232(10) Uani 1 1 d . . . . .
N4 N 0.2473(2) 0.5635(3) 0.5201(4) 0.0231(10) Uani 1 1 d . . . . .
N5 N 0.3060(3) 0.6123(4) 0.5394(4) 0.0273(11) Uani 1 1 d . . . . .
C1 C 0.1477(3) 0.5262(5) 0.2859(5) 0.0294(13) Uani 1 1 d . . . . .
H1 H 0.167010 0.579251 0.321376 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1057(3) 0.5376(6) 0.1906(5) 0.0389(16) Uani 1 1 d . . . . .
H2 H 0.096323 0.597160 0.161165 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0784(3) 0.4599(6) 0.1407(5) 0.0435(18) Uani 1 1 d . . . . .
H3 H 0.050881 0.465149 0.074322 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0906(3) 0.3745(5) 0.1863(5) 0.0388(16) Uani 1 1 d . . . . .
H4 H 0.070655 0.321279 0.152202 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1319(3) 0.3659(4) 0.2817(5) 0.0280(13) Uani 1 1 d . . . . .
C6 C 0.1484(3) 0.2813(4) 0.3409(5) 0.0305(14) Uani 1 1 d . . . . .
C7 C 0.1947(3) 0.2910(4) 0.4335(5) 0.0268(12) Uani 1 1 d . . . . .
C8 C 0.2114(4) 0.2122(4) 0.4949(6) 0.0365(15) Uani 1 1 d . . . . .
H8 H 0.242767 0.216636 0.557168 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1827(4) 0.1275(5) 0.4657(7) 0.0445(18) Uani 1 1 d . . . . .
H9 H 0.194787 0.074523 0.507914 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1368(4) 0.1197(5) 0.3760(7) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.117098 0.061644 0.356780 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1196(4) 0.1961(5) 0.3144(6) 0.0412(17) Uani 1 1 d . . . . .
H11 H 0.087688 0.190632 0.253001 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2755(3) 0.3808(5) 0.6968(5) 0.0325(14) Uani 1 1 d . . . . .
H12 H 0.230190 0.386402 0.708716 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3228(4) 0.3645(5) 0.7822(5) 0.0387(16) Uani 1 1 d . . . . .
H13 H 0.310367 0.358296 0.852184 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3886(4) 0.3572(6) 0.7648(6) 0.0487(19) Uani 1 1 d . . . . .
H14 H 0.422329 0.346798 0.822753 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4045(4) 0.3651(6) 0.6619(6) 0.0476(19) Uani 1 1 d . . . . .
H15 H 0.449641 0.360014 0.648718 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3553(3) 0.3805(4) 0.5780(5) 0.0315(14) Uani 1 1 d . . . . .
C17 C 0.3651(3) 0.3856(5) 0.4643(5) 0.0327(14) Uani 1 1 d . . . . .
C18 C 0.3059(3) 0.3957(4) 0.3930(5) 0.0256(12) Uani 1 1 d . . . . .
C19 C 0.3113(4) 0.3906(4) 0.2832(5) 0.0326(14) Uani 1 1 d . . . . .
H19 H 0.272104 0.393484 0.233446 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3726(4) 0.3813(5) 0.2461(6) 0.0452(18) Uani 1 1 d . . . . .
H20 H 0.375261 0.378041 0.171542 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4304(4) 0.3769(6) 0.3182(7) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.472531 0.373867 0.292291 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4271(4) 0.3769(6) 0.4260(7) 0.0485(19) Uani 1 1 d . . . . .
H22 H 0.466570 0.371002 0.474653 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0857(3) 0.4111(4) 0.5534(5) 0.0248(12) Uani 1 1 d . . . . .
H23 H 0.079891 0.354648 0.515373 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0349(3) 0.4422(5) 0.6077(5) 0.0342(15) Uani 1 1 d . . . . .
H24 H -0.004850 0.407261 0.607790 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0425(3) 0.5248(5) 0.6618(5) 0.0361(15) Uani 1 1 d . . . . .
H25 H 0.007766 0.547742 0.698943 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1008(3) 0.5739(5) 0.6618(5) 0.0320(14) Uani 1 1 d . . . . .
H26 H 0.106896 0.630743 0.699077 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1502(3) 0.5393(4) 0.6068(4) 0.0247(12) Uani 1 1 d . . . . .
C28 C 0.2125(3) 0.5862(4) 0.5992(5) 0.0246(12) Uani 1 1 d . . . . .
C29 C 0.2475(3) 0.6510(4) 0.6686(5) 0.0317(14) Uani 1 1 d . . . . .
H29 H 0.232979 0.679306 0.729698 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3062(3) 0.6640(4) 0.6293(5) 0.0345(14) Uani 1 1 d . . . . .
H30 H 0.341533 0.702626 0.659435 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3547(3) 0.6205(4) 0.4665(5) 0.0313(14) Uani 1 1 d . . . . .
C32 C 0.3323(3) 0.6062(4) 0.3529(5) 0.0319(14) Uani 1 1 d . . . . .
H32 H 0.287208 0.590623 0.330190 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3752(3) 0.6149(4) 0.2821(5) 0.0319(13) Uani 1 1 d . . . . .
H33 H 0.420118 0.627154 0.309571 0.038 Uiso 1 1 calc R U . . .
C34 C 0.3606(3) 0.6077(4) 0.1661(5) 0.0303(13) Uani 1 1 d . . . . .
C35 C 0.4135(3) 0.6175(5) 0.1033(5) 0.0347(14) Uani 1 1 d . . . . .
H35 H 0.457633 0.626638 0.136739 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4009(3) 0.6139(5) -0.0062(5) 0.0352(14) Uani 1 1 d . . . . .
C37 C 0.3378(4) 0.5999(5) -0.0565(6) 0.0411(16) Uani 1 1 d . . . . .
H37 H 0.330251 0.596262 -0.132188 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2852(4) 0.5913(5) 0.0030(7) 0.0440(17) Uani 1 1 d . . . . .
H38 H 0.241244 0.583123 -0.031720 0.053 Uiso 1 1 calc R U . . .
C39 C 0.2966(3) 0.5945(5) 0.1137(6) 0.0348(15) Uani 1 1 d . . . . .
H39 H 0.260253 0.587542 0.154236 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4571(4) 0.6230(5) -0.0728(6) 0.0429(17) 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
C7 Ir1 C18 89.0(2) . .
C7 Ir1 N1 80.6(2) . .
C18 Ir1 N1 95.9(2) . .
C7 Ir1 N2 96.4(2) . .
C18 Ir1 N2 80.1(2) . .
N1 Ir1 N2 175.10(19) . .
C7 Ir1 N3 96.3(2) . .
C18 Ir1 N3 174.3(2) . .
N1 Ir1 N3 87.18(17) . .
N2 Ir1 N3 96.99(19) . .
C7 Ir1 N4 171.5(2) . .
C18 Ir1 N4 99.0(2) . .
N1 Ir1 N4 101.24(19) . .
N2 Ir1 N4 82.35(19) . .
N3 Ir1 N4 75.60(19) . .
F8 P1 F7 89.7(3) . .
F8 P1 F9 179.2(3) . .
F7 P1 F9 89.7(3) . .
F8 P1 F5 89.9(3) . .
F7 P1 F5 179.5(3) . .
F9 P1 F5 90.7(3) . .
F8 P1 F4 89.3(3) . .
F7 P1 F4 90.1(3) . .
F9 P1 F4 91.3(3) . .
F5 P1 F4 89.6(3) . .
F8 P1 F6 90.2(3) . .
F7 P1 F6 89.7(2) . .
F9 P1 F6 89.3(3) . .
F5 P1 F6 90.6(2) . .
F4 P1 F6 179.4(3) . .
C1 N1 C5 119.7(5) . .
C1 N1 Ir1 124.6(4) . .
C5 N1 Ir1 115.7(4) . .
C16 N2 C12 119.8(5) . .
C16 N2 Ir1 116.0(4) . .
C12 N2 Ir1 124.2(4) . .
C23 N3 C27 117.7(5) . .
C23 N3 Ir1 126.6(4) . .
C27 N3 Ir1 115.7(4) . .
C28 N4 N5 105.2(5) . .
C28 N4 Ir1 110.8(4) . .
N5 N4 Ir1 132.6(4) . .
C30 N5 N4 110.3(5) . .
C30 N5 C31 123.8(5) . .
N4 N5 C31 125.1(5) . .
N1 C1 C2 122.3(6) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 117.8(7) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 120.3(6) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 120.3(7) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 119.5(6) . .
N1 C5 C6 113.7(5) . .
C4 C5 C6 126.8(6) . .
C11 C6 C7 120.3(6) . .
C11 C6 C5 124.3(6) . .
C7 C6 C5 115.3(5) . .
C8 C7 C6 117.8(6) . .
C8 C7 Ir1 127.4(5) . .
C6 C7 Ir1 114.6(4) . .
C9 C8 C7 120.7(7) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 120.6(7) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 119.8(7) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C6 120.8(7) . .
C10 C11 H11 119.6 . .
C6 C11 H11 119.6 . .
N2 C12 C13 121.9(6) . .
N2 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C12 C13 C14 118.9(6) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C13 C14 C15 118.9(7) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C14 C15 C16 120.4(7) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
N2 C16 C15 120.1(6) . .
N2 C16 C17 114.0(5) . .
C15 C16 C17 125.8(6) . .
C22 C17 C18 120.9(6) . .
C22 C17 C16 124.1(6) . .
C18 C17 C16 114.9(5) . .
C19 C18 C17 117.4(6) . .
C19 C18 Ir1 128.7(5) . .
C17 C18 Ir1 113.9(4) . .
C20 C19 C18 121.1(7) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 120.0(7) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.7(7) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C17 119.6(7) . .
C21 C22 H22 120.2 . .
C17 C22 H22 120.2 . .
N3 C23 C24 122.7(6) . .
N3 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C23 C24 C25 119.0(6) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C24 C25 C26 119.6(6) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C27 C26 C25 119.0(6) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
N3 C27 C26 122.1(6) . .
N3 C27 C28 114.3(5) . .
C26 C27 C28 123.6(6) . .
N4 C28 C29 111.0(5) . .
N4 C28 C27 118.5(5) . .
C29 C28 C27 130.3(6) . .
C30 C29 C28 105.2(5) . .
C30 C29 H29 127.4 . .
C28 C29 H29 127.4 . .
C29 C30 N5 108.3(6) . .
C29 C30 H30 125.9 . .
N5 C30 H30 125.9 . .
O1 C31 N5 116.5(6) . .
O1 C31 C32 125.8(6) . .
N5 C31 C32 117.4(5) . .
C33 C32 C31 119.7(6) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 126.8(6) . .
C32 C33 H33 116.6 . .
C34 C33 H33 116.6 . .
C39 C34 C35 118.1(6) . .
C39 C34 C33 123.3(6) . .
C35 C34 C33 118.6(6) . .
C36 C35 C34 119.9(6) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C37 C36 C35 121.2(7) . .
C37 C36 C40 118.8(6) . .
C35 C36 C40 119.9(6) . .
C36 C37 C38 119.9(7) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C39 119.9(7) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C34 120.9(7) . .
C38 C39 H39 119.5 . .
C34 C39 H39 119.5 . .
F1 C40 F2 109.5(7) . .
F1 C40 F3 108.0(6) . .
F2 C40 F3 104.7(7) . .
F1 C40 C36 111.3(7) . .
F2 C40 C36 111.8(6) . .
F3 C40 C36 111.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C7 1.998(6) .
Ir1 C18 2.012(6) .
Ir1 N1 2.040(5) .
Ir1 N2 2.051(5) .
Ir1 N3 2.148(5) .
Ir1 N4 2.217(5) .
P1 F8 1.584(5) .
P1 F7 1.584(4) .
P1 F9 1.598(5) .
P1 F5 1.612(5) .
P1 F4 1.614(5) .
P1 F6 1.627(5) .
F1 C40 1.304(9) .
F2 C40 1.322(9) .
F3 C40 1.360(9) .
O1 C31 1.208(8) .
N1 C1 1.342(8) .
N1 C5 1.373(8) .
N2 C16 1.344(8) .
N2 C12 1.352(8) .
N3 C23 1.346(8) .
N3 C27 1.370(8) .
N4 C28 1.329(8) .
N4 N5 1.379(7) .
N5 C30 1.359(8) .
N5 C31 1.433(8) .
C1 C2 1.395(9) .
C1 H1 0.9500 .
C2 C3 1.375(11) .
C2 H2 0.9500 .
C3 C4 1.375(11) .
C3 H3 0.9500 .
C4 C5 1.385(9) .
C4 H4 0.9500 .
C5 C6 1.455(9) .
C6 C11 1.390(9) .
C6 C7 1.412(9) .
C7 C8 1.399(9) .
C8 C9 1.390(10) .
C8 H8 0.9500 .
C9 C10 1.379(12) .
C9 H9 0.9500 .
C10 C11 1.374(11) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.371(9) .
C12 H12 0.9500 .
C13 C14 1.379(11) .
C13 H13 0.9500 .
C14 C15 1.379(11) .
C14 H14 0.9500 .
C15 C16 1.381(9) .
C15 H15 0.9500 .
C16 C17 1.473(9) .
C17 C22 1.403(9) .
C17 C18 1.415(9) .
C18 C19 1.404(8) .
C19 C20 1.384(10) .
C19 H19 0.9500 .
C20 C21 1.393(12) .
C20 H20 0.9500 .
C21 C22 1.369(11) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.378(8) .
C23 H23 0.9500 .
C24 C25 1.379(10) .
C24 H24 0.9500 .
C25 C26 1.379(10) .
C25 H25 0.9500 .
C26 C27 1.377(8) .
C26 H26 0.9500 .
C27 C28 1.445(9) .
C28 C29 1.415(8) .
C29 C30 1.354(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.463(9) .
C32 C33 1.324(9) .
C32 H32 0.9500 .
C33 C34 1.460(9) .
C33 H33 0.9500 .
C34 C39 1.394(9) .
C34 C35 1.413(9) .
C35 C36 1.375(9) .
C35 H35 0.9500 .
C36 C37 1.370(10) .
C36 C40 1.497(10) .
C37 C38 1.380(11) .
C37 H37 0.9500 .
C38 C39 1.387(10) .
C38 H38 0.9500 .
C39 H39 0.9500 .
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
C28 N4 N5 C30 -0.1(7) . . . .
Ir1 N4 N5 C30 -138.8(5) . . . .
C28 N4 N5 C31 -170.0(6) . . . .
Ir1 N4 N5 C31 51.3(8) . . . .
C5 N1 C1 C2 -3.0(9) . . . .
Ir1 N1 C1 C2 178.2(5) . . . .
N1 C1 C2 C3 0.0(10) . . . .
C1 C2 C3 C4 2.3(10) . . . .
C2 C3 C4 C5 -1.5(10) . . . .
C1 N1 C5 C4 3.8(8) . . . .
Ir1 N1 C5 C4 -177.4(5) . . . .
C1 N1 C5 C6 -176.3(5) . . . .
Ir1 N1 C5 C6 2.5(6) . . . .
C3 C4 C5 N1 -1.5(9) . . . .
C3 C4 C5 C6 178.5(6) . . . .
N1 C5 C6 C11 173.7(6) . . . .
C4 C5 C6 C11 -6.3(10) . . . .
N1 C5 C6 C7 -3.2(8) . . . .
C4 C5 C6 C7 176.7(6) . . . .
C11 C6 C7 C8 1.6(9) . . . .
C5 C6 C7 C8 178.7(6) . . . .
C11 C6 C7 Ir1 -174.7(5) . . . .
C5 C6 C7 Ir1 2.4(7) . . . .
C6 C7 C8 C9 -0.6(10) . . . .
Ir1 C7 C8 C9 175.2(5) . . . .
C7 C8 C9 C10 -0.4(11) . . . .
C8 C9 C10 C11 0.5(12) . . . .
C9 C10 C11 C6 0.6(11) . . . .
C7 C6 C11 C10 -1.6(10) . . . .
C5 C6 C11 C10 -178.4(7) . . . .
C16 N2 C12 C13 0.7(10) . . . .
Ir1 N2 C12 C13 -176.6(5) . . . .
N2 C12 C13 C14 0.5(11) . . . .
C12 C13 C14 C15 -1.0(12) . . . .
C13 C14 C15 C16 0.2(13) . . . .
C12 N2 C16 C15 -1.5(10) . . . .
Ir1 N2 C16 C15 176.1(6) . . . .
C12 N2 C16 C17 176.5(6) . . . .
Ir1 N2 C16 C17 -6.0(7) . . . .
C14 C15 C16 N2 1.0(12) . . . .
C14 C15 C16 C17 -176.7(7) . . . .
N2 C16 C17 C22 -179.0(7) . . . .
C15 C16 C17 C22 -1.1(12) . . . .
N2 C16 C17 C18 -2.0(8) . . . .
C15 C16 C17 C18 175.8(7) . . . .
C22 C17 C18 C19 4.1(10) . . . .
C16 C17 C18 C19 -173.0(6) . . . .
C22 C17 C18 Ir1 -173.9(6) . . . .
C16 C17 C18 Ir1 9.0(7) . . . .
C17 C18 C19 C20 -3.6(9) . . . .
Ir1 C18 C19 C20 174.0(5) . . . .
C18 C19 C20 C21 0.1(11) . . . .
C19 C20 C21 C22 3.3(13) . . . .
C20 C21 C22 C17 -2.9(13) . . . .
C18 C17 C22 C21 -0.9(12) . . . .
C16 C17 C22 C21 175.9(8) . . . .
C27 N3 C23 C24 -0.6(8) . . . .
Ir1 N3 C23 C24 -177.2(4) . . . .
N3 C23 C24 C25 0.9(9) . . . .
C23 C24 C25 C26 -0.8(10) . . . .
C24 C25 C26 C27 0.4(10) . . . .
C23 N3 C27 C26 0.2(8) . . . .
Ir1 N3 C27 C26 177.1(5) . . . .
C23 N3 C27 C28 -178.4(5) . . . .
Ir1 N3 C27 C28 -1.5(6) . . . .
C25 C26 C27 N3 -0.1(9) . . . .
C25 C26 C27 C28 178.4(6) . . . .
N5 N4 C28 C29 1.3(6) . . . .
Ir1 N4 C28 C29 150.0(4) . . . .
N5 N4 C28 C27 -174.5(5) . . . .
Ir1 N4 C28 C27 -25.8(6) . . . .
N3 C27 C28 N4 19.1(7) . . . .
C26 C27 C28 N4 -159.4(6) . . . .
N3 C27 C28 C29 -155.7(6) . . . .
C26 C27 C28 C29 25.8(10) . . . .
N4 C28 C29 C30 -1.9(7) . . . .
C27 C28 C29 C30 173.2(6) . . . .
C28 C29 C30 N5 1.8(7) . . . .
N4 N5 C30 C29 -1.1(7) . . . .
C31 N5 C30 C29 168.9(6) . . . .
C30 N5 C31 O1 28.6(9) . . . .
N4 N5 C31 O1 -162.8(6) . . . .
C30 N5 C31 C32 -145.5(6) . . . .
N4 N5 C31 C32 23.0(9) . . . .
O1 C31 C32 C33 5.1(11) . . . .
N5 C31 C32 C33 178.6(6) . . . .
C31 C32 C33 C34 -176.6(6) . . . .
C32 C33 C34 C39 3.2(11) . . . .
C32 C33 C34 C35 -178.9(7) . . . .
C39 C34 C35 C36 0.0(10) . . . .
C33 C34 C35 C36 -178.0(6) . . . .
C34 C35 C36 C37 -0.6(11) . . . .
C34 C35 C36 C40 -179.2(6) . . . .
C35 C36 C37 C38 1.4(11) . . . .
C40 C36 C37 C38 180.0(7) . . . .
C36 C37 C38 C39 -1.5(11) . . . .
C37 C38 C39 C34 0.9(11) . . . .
C35 C34 C39 C38 -0.1(10) . . . .
C33 C34 C39 C38 177.8(6) . . . .
C37 C36 C40 F1 -71.8(9) . . . .
C35 C36 C40 F1 106.8(8) . . . .
C37 C36 C40 F2 165.3(7) . . . .
C35 C36 C40 F2 -16.1(10) . . . .
C37 C36 C40 F3 48.6(9) . . . .
C35 C36 C40 F3 -132.7(7) . . . .
