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#$Date: 2023-11-28 11:10:03 +0200 (Tue, 28 Nov 2023) $
#$Revision: 287829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/76/8107691.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_8107691
loop_
_publ_author_name
'Qian, Jun'
'Chen, Chunjie'
'Ma, Liang'
'Wang, Yida'
_publ_section_title
;
 Crystal structure of (2-phenylimino methylquinoline-κ 2
 N,N′)-bis(1--phenylpyrazole-κ 2 C,N)-iridium(III)
 hexafluorophosphate, C34H26F6IrN6P
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1165
_journal_page_last               1167
_journal_paper_doi               10.1515/ncrs-2023-0375
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C34 H26 Ir N6, F6 P'
_chemical_formula_sum            'C34 H26 F6 Ir N6 P'
_chemical_formula_weight         855.78
_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                 105.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.929(2)
_cell_length_b                   12.653(3)
_cell_length_c                   21.707(4)
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.366
_cell_measurement_theta_min      3.336
_cell_volume                     3157.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20822
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_min         3.336
_exptl_absorpt_coefficient_mu    4.351
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0125P)²+5.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5448
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0375_suppl_001.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107691
_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.
;
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 0.32696(2) 0.71986(2) 0.09915(2) 0.01607(4) Uani 1 1 d . . . . .
N1 N 0.4347(2) 0.8041(2) 0.16951(12) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.5384(2) 0.7566(2) 0.19722(13) 0.0208(6) Uani 1 1 d . . . . .
N3 N 0.2281(2) 0.6153(2) 0.03720(12) 0.0198(6) Uani 1 1 d . . . . .
N4 N 0.1854(2) 0.5345(2) 0.06583(13) 0.0210(6) Uani 1 1 d . . . . .
N5 N 0.3496(2) 0.8318(2) 0.02385(12) 0.0189(6) Uani 1 1 d . . . . .
N6 N 0.1826(2) 0.8237(2) 0.08551(12) 0.0174(6) Uani 1 1 d . . . . .
C1 C 0.4688(3) 0.6248(3) 0.11813(15) 0.0189(7) Uani 1 1 d . . . . .
C2 C 0.4868(3) 0.5281(3) 0.09188(16) 0.0230(7) Uani 1 1 d . . . . .
H2A H 0.4291 0.5009 0.0579 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5888(3) 0.4709(3) 0.11513(17) 0.0297(8) Uani 1 1 d . . . . .
H3A H 0.5982 0.4067 0.0962 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6760(3) 0.5076(3) 0.16554(17) 0.0295(8) Uani 1 1 d . . . . .
H4A H 0.7441 0.4688 0.1803 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6621(3) 0.6028(3) 0.19435(16) 0.0256(8) Uani 1 1 d . . . . .
H5A H 0.7197 0.6284 0.2289 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5597(3) 0.6587(3) 0.17020(15) 0.0205(7) Uani 1 1 d . . . . .
C7 C 0.5985(3) 0.8146(3) 0.24781(16) 0.0293(8) Uani 1 1 d . . . . .
H7A H 0.6716 0.7989 0.2743 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5319(3) 0.9003(3) 0.25272(17) 0.0312(9) Uani 1 1 d . . . . .
H8A H 0.5506 0.9538 0.2831 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4305(3) 0.8915(3) 0.20340(16) 0.0241(8) Uani 1 1 d . . . . .
H9A H 0.3690 0.9393 0.1952 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2748(3) 0.6264(2) 0.16138(15) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.2936(3) 0.6386(3) 0.22718(16) 0.0238(7) Uani 1 1 d . . . . .
H11A H 0.3453 0.6900 0.2485 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2363(3) 0.5751(3) 0.26139(18) 0.0334(9) Uani 1 1 d . . . . .
H12A H 0.2480 0.5857 0.3050 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1621(3) 0.4961(3) 0.23077(19) 0.0362(9) Uani 1 1 d . . . . .
H13A H 0.1233 0.4547 0.2539 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1449(3) 0.4784(3) 0.16627(18) 0.0301(9) Uani 1 1 d . . . . .
H14A H 0.0966 0.4242 0.1456 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2020(3) 0.5436(3) 0.13310(16) 0.0212(7) Uani 1 1 d . . . . .
C16 C 0.1357(3) 0.4611(3) 0.02180(18) 0.0296(8) Uani 1 1 d . . . . .
H16A H 0.1013 0.3984 0.0296 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1452(3) 0.4958(3) -0.03634(18) 0.0319(9) Uani 1 1 d . . . . .
H17A H 0.1183 0.4620 -0.0756 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2034(3) 0.5922(3) -0.02466(16) 0.0247(8) Uani 1 1 d . . . . .
H18A H 0.2223 0.6342 -0.0556 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4307(3) 0.8339(3) -0.01116(15) 0.0211(7) Uani 1 1 d . . . . .
C20 C 0.5198(3) 0.7575(3) -0.00041(16) 0.0249(8) Uani 1 1 d . . . . .
H20A H 0.5255 0.7070 0.0314 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5981(3) 0.7572(3) -0.03649(17) 0.0315(9) Uani 1 1 d . . . . .
H21A H 0.6560 0.7060 -0.0291 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5922(3) 0.8329(3) -0.08431(18) 0.0384(10) Uani 1 1 d . . . . .
H22A H 0.6456 0.8312 -0.1086 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5087(3) 0.9087(3) -0.09527(17) 0.0344(9) Uani 1 1 d . . . . .
H23A H 0.5058 0.9590 -0.1269 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4255(3) 0.9121(3) -0.05891(16) 0.0258(8) Uani 1 1 d . . . . .
C25 C 0.3377(3) 0.9891(3) -0.06961(17) 0.0300(8) Uani 1 1 d . . . . .
H25A H 0.3341 1.0418 -0.0999 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2579(3) 0.9858(3) -0.03506(16) 0.0260(8) Uani 1 1 d . . . . .
H26A H 0.1988 1.0359 -0.0415 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2660(3) 0.9058(3) 0.01035(15) 0.0214(7) Uani 1 1 d . . . . .
C28 C 0.1763(3) 0.8979(3) 0.04485(15) 0.0210(7) Uani 1 1 d . . . . .
H28A H 0.1155 0.9463 0.0372 0.025 Uiso 1 1 calc R U . . .
C29 C 0.0874(3) 0.8097(2) 0.11386(15) 0.0191(7) Uani 1 1 d . . . . .
C30 C 0.1062(3) 0.8151(3) 0.17928(16) 0.0246(8) Uani 1 1 d . . . . .
H30A H 0.1796 0.8322 0.2052 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0159(3) 0.7952(3) 0.20621(16) 0.0264(8) Uani 1 1 d . . . . .
H31A H 0.0287 0.7972 0.2504 0.032 Uiso 1 1 calc R U . . .
C32 C -0.0928(3) 0.7723(3) 0.16789(18) 0.0310(8) Uani 1 1 d . . . . .
H32A H -0.1536 0.7593 0.1862 0.037 Uiso 1 1 calc R U . . .
C33 C -0.1124(3) 0.7682(3) 0.10241(18) 0.0316(9) Uani 1 1 d . . . . .
H33A H -0.1865 0.7533 0.0767 0.038 Uiso 1 1 calc R U . . .
C34 C -0.0217(3) 0.7865(3) 0.07464(16) 0.0253(8) Uani 1 1 d . . . . .
H34A H -0.0342 0.7832 0.0305 0.030 Uiso 1 1 calc R U . . .
P1 P 0.07162(8) 0.15347(8) 0.13115(4) 0.0276(2) Uani 1 1 d . . . . .
F1 F 0.1301(2) 0.22754(18) 0.19060(10) 0.0464(6) Uani 1 1 d . . . . .
F2 F 0.18255(17) 0.07723(17) 0.14869(10) 0.0403(5) Uani 1 1 d . . . . .
F3 F 0.1319(3) 0.2219(2) 0.08776(12) 0.0666(8) Uani 1 1 d . . . . .
F4 F 0.0124(2) 0.0802(2) 0.07213(12) 0.0602(8) Uani 1 1 d . . . . .
F5 F -0.0365(2) 0.2311(2) 0.11262(14) 0.0731(9) Uani 1 1 d . . . . .
F6 F 0.0133(3) 0.0864(2) 0.17514(15) 0.0731(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'
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'
N N 0.0061 0.0033 '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'
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
C10 Ir1 N1 92.91(12) . .
C10 Ir1 N3 80.36(12) . .
N1 Ir1 N3 171.00(10) . .
C10 Ir1 C1 84.61(12) . .
N1 Ir1 C1 80.25(12) . .
N3 Ir1 C1 93.09(12) . .
C10 Ir1 N6 94.15(11) . .
N1 Ir1 N6 96.21(10) . .
N3 Ir1 N6 90.28(10) . .
C1 Ir1 N6 176.16(11) . .
C10 Ir1 N5 169.23(11) . .
N1 Ir1 N5 92.40(10) . .
N3 Ir1 N5 95.23(10) . .
C1 Ir1 N5 105.53(11) . .
N6 Ir1 N5 75.97(10) . .
C9 N1 N2 106.5(3) . .
C9 N1 Ir1 138.0(2) . .
N2 N1 Ir1 114.96(19) . .
C7 N2 N1 109.9(3) . .
C7 N2 C6 133.8(3) . .
N1 N2 C6 116.3(2) . .
C18 N3 N4 106.7(3) . .
C18 N3 Ir1 138.4(2) . .
N4 N3 Ir1 114.17(19) . .
C16 N4 N3 109.9(3) . .
C16 N4 C15 134.1(3) . .
N3 N4 C15 116.1(3) . .
C27 N5 C19 117.1(3) . .
C27 N5 Ir1 112.0(2) . .
C19 N5 Ir1 130.9(2) . .
C28 N6 C29 118.6(3) . .
C28 N6 Ir1 116.5(2) . .
C29 N6 Ir1 124.5(2) . .
C2 C1 C6 115.3(3) . .
C2 C1 Ir1 130.6(2) . .
C6 C1 Ir1 113.9(2) . .
C3 C2 C1 121.7(3) . .
C3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
C4 C3 C2 121.1(3) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C3 C4 C5 119.7(3) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C6 C5 C4 118.1(3) . .
C6 C5 H5A 120.9 . .
C4 C5 H5A 120.9 . .
C5 C6 C1 124.1(3) . .
C5 C6 N2 121.6(3) . .
C1 C6 N2 114.4(3) . .
N2 C7 C8 107.5(3) . .
N2 C7 H7A 126.3 . .
C8 C7 H7A 126.3 . .
C7 C8 C9 106.4(3) . .
C7 C8 H8A 126.8 . .
C9 C8 H8A 126.8 . .
N1 C9 C8 109.7(3) . .
N1 C9 H9A 125.2 . .
C8 C9 H9A 125.2 . .
C11 C10 C15 116.4(3) . .
C11 C10 Ir1 128.9(2) . .
C15 C10 Ir1 114.4(2) . .
C12 C11 C10 121.0(3) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C13 C12 C11 120.3(3) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C14 C13 C12 120.6(3) . .
C14 C13 H13A 119.7 . .
C12 C13 H13A 119.7 . .
C13 C14 C15 118.0(3) . .
C13 C14 H14A 121.0 . .
C15 C14 H14A 121.0 . .
C14 C15 C10 123.6(3) . .
C14 C15 N4 122.1(3) . .
C10 C15 N4 114.3(3) . .
N4 C16 C17 107.6(3) . .
N4 C16 H16A 126.2 . .
C17 C16 H16A 126.2 . .
C16 C17 C18 105.8(3) . .
C16 C17 H17A 127.1 . .
C18 C17 H17A 127.1 . .
N3 C18 C17 110.0(3) . .
N3 C18 H18A 125.0 . .
C17 C18 H18A 125.0 . .
N5 C19 C20 120.3(3) . .
N5 C19 C24 120.9(3) . .
C20 C19 C24 118.8(3) . .
C21 C20 C19 120.4(3) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C20 C21 C22 121.0(4) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C23 C22 C21 120.2(3) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C24 120.8(4) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C25 C24 C19 119.3(3) . .
C25 C24 C23 121.9(3) . .
C19 C24 C23 118.8(3) . .
C26 C25 C24 119.2(3) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C25 C26 C27 119.0(3) . .
C25 C26 H26A 120.5 . .
C27 C26 H26A 120.5 . .
N5 C27 C26 124.5(3) . .
N5 C27 C28 116.3(3) . .
C26 C27 C28 119.2(3) . .
N6 C28 C27 119.2(3) . .
N6 C28 H28A 120.4 . .
C27 C28 H28A 120.4 . .
C30 C29 C34 120.8(3) . .
C30 C29 N6 120.3(3) . .
C34 C29 N6 118.9(3) . .
C29 C30 C31 119.8(3) . .
C29 C30 H30A 120.1 . .
C31 C30 H30A 120.1 . .
C32 C31 C30 120.0(3) . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C31 C32 C33 120.4(3) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C32 C33 C34 120.2(3) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C29 C34 C33 118.8(3) . .
C29 C34 H34A 120.6 . .
C33 C34 H34A 120.6 . .
F6 P1 F5 91.53(18) . .
F6 P1 F3 179.09(17) . .
F5 P1 F3 88.73(17) . .
F6 P1 F4 90.05(17) . .
F5 P1 F4 90.03(14) . .
F3 P1 F4 90.83(16) . .
F6 P1 F1 89.70(15) . .
F5 P1 F1 89.54(14) . .
F3 P1 F1 89.43(15) . .
F4 P1 F1 179.49(15) . .
F6 P1 F2 90.13(15) . .
F5 P1 F2 178.34(17) . .
F3 P1 F2 89.61(14) . .
F4 P1 F2 90.08(13) . .
F1 P1 F2 90.36(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C10 2.014(3) .
Ir1 N1 2.018(3) .
Ir1 N3 2.026(3) .
Ir1 C1 2.027(3) .
Ir1 N6 2.124(3) .
Ir1 N5 2.233(3) .
N1 C9 1.337(4) .
N1 N2 1.362(4) .
N2 C7 1.355(4) .
N2 C6 1.423(4) .
N3 C18 1.328(4) .
N3 N4 1.364(4) .
N4 C16 1.351(4) .
N4 C15 1.425(4) .
N5 C27 1.342(4) .
N5 C19 1.381(4) .
N6 C28 1.277(4) .
N6 C29 1.439(4) .
C1 C2 1.391(4) .
C1 C6 1.408(4) .
C2 C3 1.389(5) .
C2 H2A 0.9300 .
C3 C4 1.374(5) .
C3 H3A 0.9300 .
C4 C5 1.388(5) .
C4 H4A 0.9300 .
C5 C6 1.387(5) .
C5 H5A 0.9300 .
C7 C8 1.365(5) .
C7 H7A 0.9300 .
C8 C9 1.389(5) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.394(4) .
C10 C15 1.395(4) .
C11 C12 1.392(5) .
C11 H11A 0.9300 .
C12 C13 1.382(5) .
C12 H12A 0.9300 .
C13 C14 1.378(5) .
C13 H13A 0.9300 .
C14 C15 1.387(5) .
C14 H14A 0.9300 .
C16 C17 1.369(5) .
C16 H16A 0.9300 .
C17 C18 1.392(5) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.409(5) .
C19 C24 1.422(5) .
C20 C21 1.370(5) .
C20 H20A 0.9300 .
C21 C22 1.400(5) .
C21 H21A 0.9300 .
C22 C23 1.357(6) .
C22 H22A 0.9300 .
C23 C24 1.424(5) .
C23 H23A 0.9300 .
C24 C25 1.405(5) .
C25 C26 1.361(5) .
C25 H25A 0.9300 .
C26 C27 1.398(5) .
C26 H26A 0.9300 .
C27 C28 1.464(5) .
C28 H28A 0.9300 .
C29 C30 1.379(4) .
C29 C34 1.383(4) .
C30 C31 1.379(5) .
C30 H30A 0.9300 .
C31 C32 1.372(5) .
C31 H31A 0.9300 .
C32 C33 1.378(5) .
C32 H32A 0.9300 .
C33 C34 1.391(5) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
P1 F6 1.572(3) .
P1 F5 1.585(3) .
P1 F3 1.586(3) .
P1 F4 1.587(2) .
P1 F1 1.597(2) .
P1 F2 1.599(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A F1 0.93 2.48 3.401(4) 169.4 2_655
C7 H7A F1 0.93 2.45 3.343(4) 159.7 2_655
C16 H16A F3 0.93 2.54 3.354(5) 145.9 .
C28 H28A F4 0.93 2.34 3.180(4) 150.9 1_565
C34 H34A F3 0.93 2.52 3.419(4) 162.4 3_565
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
C9 N1 N2 C7 -0.3(4) . . . .
Ir1 N1 N2 C7 -173.7(2) . . . .
C9 N1 N2 C6 177.5(3) . . . .
Ir1 N1 N2 C6 4.1(3) . . . .
C18 N3 N4 C16 0.7(3) . . . .
Ir1 N3 N4 C16 -170.9(2) . . . .
C18 N3 N4 C15 -179.7(3) . . . .
Ir1 N3 N4 C15 8.6(3) . . . .
C6 C1 C2 C3 -1.3(5) . . . .
Ir1 C1 C2 C3 -175.0(3) . . . .
C1 C2 C3 C4 0.5(5) . . . .
C2 C3 C4 C5 0.6(5) . . . .
C3 C4 C5 C6 -0.8(5) . . . .
C4 C5 C6 C1 -0.1(5) . . . .
C4 C5 C6 N2 179.7(3) . . . .
C2 C1 C6 C5 1.1(5) . . . .
Ir1 C1 C6 C5 175.9(3) . . . .
C2 C1 C6 N2 -178.7(3) . . . .
Ir1 C1 C6 N2 -3.9(4) . . . .
C7 N2 C6 C5 -2.7(6) . . . .
N1 N2 C6 C5 -179.9(3) . . . .
C7 N2 C6 C1 177.0(3) . . . .
N1 N2 C6 C1 -0.1(4) . . . .
N1 N2 C7 C8 0.2(4) . . . .
C6 N2 C7 C8 -177.0(3) . . . .
N2 C7 C8 C9 -0.1(4) . . . .
N2 N1 C9 C8 0.2(4) . . . .
Ir1 N1 C9 C8 171.3(3) . . . .
C7 C8 C9 N1 -0.1(4) . . . .
C15 C10 C11 C12 -3.9(5) . . . .
Ir1 C10 C11 C12 170.1(3) . . . .
C10 C11 C12 C13 2.0(5) . . . .
C11 C12 C13 C14 0.9(6) . . . .
C12 C13 C14 C15 -1.6(5) . . . .
C13 C14 C15 C10 -0.5(5) . . . .
C13 C14 C15 N4 -177.0(3) . . . .
C11 C10 C15 C14 3.2(5) . . . .
Ir1 C10 C15 C14 -171.7(3) . . . .
C11 C10 C15 N4 179.9(3) . . . .
Ir1 C10 C15 N4 5.0(3) . . . .
C16 N4 C15 C14 -12.8(5) . . . .
N3 N4 C15 C14 167.8(3) . . . .
C16 N4 C15 C10 170.4(3) . . . .
N3 N4 C15 C10 -9.0(4) . . . .
N3 N4 C16 C17 -0.8(4) . . . .
C15 N4 C16 C17 179.7(3) . . . .
N4 C16 C17 C18 0.5(4) . . . .
N4 N3 C18 C17 -0.4(4) . . . .
Ir1 N3 C18 C17 168.1(3) . . . .
C16 C17 C18 N3 -0.1(4) . . . .
C27 N5 C19 C20 -178.8(3) . . . .
Ir1 N5 C19 C20 -1.7(4) . . . .
C27 N5 C19 C24 0.6(4) . . . .
Ir1 N5 C19 C24 177.7(2) . . . .
N5 C19 C20 C21 177.8(3) . . . .
C24 C19 C20 C21 -1.6(5) . . . .
C19 C20 C21 C22 0.5(5) . . . .
C20 C21 C22 C23 0.5(6) . . . .
C21 C22 C23 C24 -0.5(6) . . . .
N5 C19 C24 C25 1.2(5) . . . .
C20 C19 C24 C25 -179.4(3) . . . .
N5 C19 C24 C23 -177.8(3) . . . .
C20 C19 C24 C23 1.6(5) . . . .
C22 C23 C24 C25 -179.5(3) . . . .
C22 C23 C24 C19 -0.5(5) . . . .
C19 C24 C25 C26 -1.5(5) . . . .
C23 C24 C25 C26 177.4(3) . . . .
C24 C25 C26 C27 0.3(5) . . . .
C19 N5 C27 C26 -2.0(5) . . . .
Ir1 N5 C27 C26 -179.7(3) . . . .
C19 N5 C27 C28 176.0(3) . . . .
Ir1 N5 C27 C28 -1.7(3) . . . .
C25 C26 C27 N5 1.6(5) . . . .
C25 C26 C27 C28 -176.3(3) . . . .
C29 N6 C28 C27 -173.2(3) . . . .
Ir1 N6 C28 C27 0.8(4) . . . .
N5 C27 C28 N6 0.7(4) . . . .
C26 C27 C28 N6 178.8(3) . . . .
C28 N6 C29 C30 -121.6(3) . . . .
Ir1 N6 C29 C30 64.9(4) . . . .
C28 N6 C29 C34 61.0(4) . . . .
Ir1 N6 C29 C34 -112.5(3) . . . .
C34 C29 C30 C31 1.3(5) . . . .
N6 C29 C30 C31 -176.0(3) . . . .
C29 C30 C31 C32 -1.4(5) . . . .
C30 C31 C32 C33 0.5(5) . . . .
C31 C32 C33 C34 0.6(5) . . . .
C30 C29 C34 C33 -0.3(5) . . . .
N6 C29 C34 C33 177.1(3) . . . .
C32 C33 C34 C29 -0.6(5) . . . .
