#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:26:24 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347017.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_4347017
loop_
_publ_author_name
'Connell, Timothy U.'
'White, Jonathan M.'
'Smith, Trevor A.'
'Donnelly, Paul S.'
_publ_section_title
;
 Luminescent Iridium(III) Cyclometalated Complexes with 1,2,3-Triazole
 "Click" Ligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2776
_journal_page_last               2790
_journal_paper_doi               10.1021/acs.inorgchem.5b02607
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '(C44 H32 F7 Ir N6) 1.5 (C H2 Cl2)'
_chemical_formula_sum            'C45.5 H35 Cl3 F6 Ir N6 P'
_chemical_formula_weight         1109.31
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.6790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3335(2)
_cell_length_b                   14.05720(10)
_cell_length_c                   21.5094(3)
_cell_measurement_reflns_used    14101
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      76.6570
_cell_measurement_theta_min      3.7920
_cell_volume                     4172.64(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.976
_diffrn_reflns_theta_min         3.801
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.929
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       needle
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.5115
_exptl_crystal_size_mid          0.0684
_exptl_crystal_size_min          0.0351
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0363
_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)+(0.0635P)²+4.5719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7943
_reflns_number_total             8735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02607_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C45.50 H35 Cl3 F6 Ir N6 P'
_cod_database_code               4347017
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'Tim Connell 3/7/2015'
_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
Ir1 Ir 0.63969(2) 0.55564(2) 0.72680(2) 0.02865(7) Uani 1 1 d . . .
P1 P 0.23590(8) 0.59075(8) 0.92626(5) 0.0382(2) Uani 1 1 d . . .
Cl3 Cl 0.95143(12) 0.47414(17) 0.93386(8) 0.0816(5) Uani 1 1 d . . .
Cl2 Cl 0.96893(14) 0.70948(18) 0.59134(10) 0.0989(7) Uani 1 1 d . . .
N5 N 0.6932(2) 0.4379(2) 0.78975(16) 0.0307(6) Uani 1 1 d . . .
N2 N 0.7601(2) 0.6409(2) 0.75469(16) 0.0330(6) Uani 1 1 d . . .
N3 N 0.5758(2) 0.6080(2) 0.80349(15) 0.0311(6) Uani 1 1 d . . .
N1 N 0.5241(2) 0.4696(2) 0.68536(15) 0.0323(6) Uani 1 1 d . . .
Cl1 Cl 0.99611(18) 0.6640(2) 0.46623(13) 0.1108(8) Uani 1 1 d . . .
C26 C 0.6835(3) 0.5015(3) 0.65323(18) 0.0341(7) Uani 1 1 d . . .
C11 C 0.5953(3) 0.6701(2) 0.67042(17) 0.0308(7) Uani 1 1 d . . .
F2 F 0.2962(2) 0.53751(19) 0.88514(14) 0.0500(6) Uani 1 1 d . . .
F3 F 0.2633(2) 0.68959(18) 0.90060(15) 0.0540(7) Uani 1 1 d . . .
F4 F 0.3310(2) 0.5955(2) 0.98690(13) 0.0525(6) Uani 1 1 d . . .
N6 N 0.7110(2) 0.3518(2) 0.77321(15) 0.0326(6) Uani 1 1 d . . .
N4 N 0.7083(3) 0.4411(2) 0.85427(16) 0.0323(7) Uani 1 1 d . . .
F1 F 0.1403(2) 0.5849(3) 0.86701(14) 0.0579(7) Uani 1 1 d . . .
C10 C 0.6632(3) 0.7451(3) 0.67945(18) 0.0321(7) Uani 1 1 d . . .
C38 C 0.7385(3) 0.2986(3) 0.82751(18) 0.0330(7) Uani 1 1 d . . .
C35 C 0.6074(3) 0.5817(3) 0.86625(19) 0.0331(7) Uani 1 1 d . . .
C39 C 0.7669(3) 0.1987(3) 0.82778(18) 0.0335(7) Uani 1 1 d . . .
C2 C 0.8493(3) 0.7737(3) 0.7298(2) 0.0370(8) Uani 1 1 d . . .
C24 C 0.4545(3) 0.4447(3) 0.71505(19) 0.0346(8) Uani 1 1 d . . .
H24 H 0.4589 0.4683 0.7561 0.042 Uiso 1 1 calc R U .
C34 C 0.5596(3) 0.6078(3) 0.91185(19) 0.0362(8) Uani 1 1 d . . .
H34 H 0.5832 0.5883 0.9545 0.043 Uiso 1 1 calc R U .
C16 C 0.5209(3) 0.4345(2) 0.62606(18) 0.0334(8) Uani 1 1 d . . .
C31 C 0.4948(3) 0.6616(3) 0.78640(19) 0.0337(7) Uani 1 1 d . . .
H31 H 0.4718 0.6799 0.7434 0.040 Uiso 1 1 calc R U .
C32 C 0.4439(3) 0.6910(3) 0.8296(2) 0.0375(8) Uani 1 1 d . . .
H32 H 0.3888 0.7286 0.8159 0.045 Uiso 1 1 calc R U .
C37 C 0.7373(3) 0.3554(3) 0.87968(19) 0.0360(8) Uani 1 1 d . . .
H37 H 0.7531 0.3380 0.9230 0.043 Uiso 1 1 calc R U .
C25 C 0.6133(4) 0.4461(2) 0.6093(2) 0.0370(9) Uani 1 1 d . . .
C7 C 0.9319(3) 0.7452(3) 0.7790(2) 0.0404(8) Uani 1 1 d . . .
C1 C 0.7595(3) 0.7228(3) 0.72267(18) 0.0322(7) Uani 1 1 d . . .
C36 C 0.7019(3) 0.5301(3) 0.88839(19) 0.0368(8) Uani 1 1 d . . .
H36A H 0.7531 0.5722 0.8836 0.044 Uiso 1 1 calc R U .
H36B H 0.7137 0.5161 0.9340 0.044 Uiso 1 1 calc R U .
C40 C 0.7976(3) 0.1601(3) 0.77723(19) 0.0374(8) Uani 1 1 d . . .
H40 H 0.7963 0.1972 0.7412 0.045 Uiso 1 1 calc R U .
C21 C 0.2838(3) 0.3039(3) 0.5890(2) 0.0461(10) Uani 1 1 d . . .
H21 H 0.2399 0.2824 0.6107 0.055 Uiso 1 1 calc R U .
C22 C 0.3659(3) 0.3580(3) 0.6222(2) 0.0381(8) Uani 1 1 d . . .
C33 C 0.4769(3) 0.6631(3) 0.8935(2) 0.0381(8) Uani 1 1 d . . .
H33 H 0.4441 0.6811 0.9235 0.046 Uiso 1 1 calc R U .
C15 C 0.6352(3) 0.8336(3) 0.6500(2) 0.0370(8) Uani 1 1 d . . .
H15 H 0.6780 0.8846 0.6591 0.044 Uiso 1 1 calc R U .
C44 C 0.7673(3) 0.1409(3) 0.8809(2) 0.0415(9) Uani 1 1 d . . .
H44 H 0.7447 0.1653 0.9143 0.050 Uiso 1 1 calc R U .
F6 F 0.2090(3) 0.4906(3) 0.95268(17) 0.0775(11) Uani 1 1 d . . .
C12 C 0.5045(3) 0.6831(3) 0.62620(18) 0.0343(7) Uani 1 1 d . . .
H12 H 0.4601 0.6334 0.6181 0.041 Uiso 1 1 calc R U .
C9 C 0.8432(3) 0.6095(3) 0.7981(2) 0.0399(8) Uani 1 1 d . . .
H9 H 0.8425 0.5505 0.8176 0.048 Uiso 1 1 calc R U .
C23 C 0.3794(3) 0.3869(3) 0.6869(2) 0.0383(8) Uani 1 1 d . . .
H23 H 0.3370 0.3663 0.7100 0.046 Uiso 1 1 calc R U .
F5 F 0.1752(2) 0.6450(3) 0.96826(17) 0.0783(11) Uani 1 1 d . . .
C13 C 0.4796(3) 0.7694(3) 0.5942(2) 0.0382(8) Uani 1 1 d . . .
H13 H 0.4199 0.7761 0.5638 0.046 Uiso 1 1 calc R U .
C3 C 0.8619(3) 0.8482(3) 0.6882(2) 0.0414(9) Uani 1 1 d . . .
H3 H 0.8104 0.8666 0.6537 0.050 Uiso 1 1 calc R U .
C8 C 0.9254(3) 0.6604(3) 0.8136(2) 0.0458(9) Uani 1 1 d . . .
H8 H 0.9778 0.6404 0.8468 0.055 Uiso 1 1 calc R U .
C17 C 0.4352(3) 0.3875(3) 0.58962(19) 0.0378(8) Uani 1 1 d . . .
C28 C 0.7988(4) 0.4635(4) 0.5925(2) 0.0479(10) Uani 1 1 d . . .
H28 H 0.8600 0.4709 0.5862 0.057 Uiso 1 1 calc R U .
C14 C 0.5440(3) 0.8454(3) 0.6075(2) 0.0405(9) Uani 1 1 d . . .
H14 H 0.5260 0.9041 0.5879 0.049 Uiso 1 1 calc R U .
C18 C 0.4143(4) 0.3700(3) 0.52220(19) 0.0449(10) Uani 1 1 d . . .
H18 H 0.4557 0.3933 0.4991 0.054 Uiso 1 1 calc R U .
C43 C 0.8006(4) 0.0485(3) 0.8845(2) 0.0472(10) Uani 1 1 d . . .
H43 H 0.8017 0.0113 0.9205 0.057 Uiso 1 1 calc R U .
C27 C 0.7750(3) 0.5107(3) 0.6419(2) 0.0400(9) Uani 1 1 d . . .
H27 H 0.8209 0.5501 0.6686 0.048 Uiso 1 1 calc R U .
C41 C 0.8304(4) 0.0667(3) 0.7797(2) 0.0472(10) Uani 1 1 d . . .
H41 H 0.8505 0.0415 0.7455 0.057 Uiso 1 1 calc R U .
C30 C 0.6395(4) 0.3958(3) 0.5601(2) 0.0453(10) Uani 1 1 d . . .
H30 H 0.5946 0.3563 0.5327 0.054 Uiso 1 1 calc R U .
C4 C 0.9501(4) 0.8934(3) 0.6986(3) 0.0511(11) Uani 1 1 d . . .
H4 H 0.9574 0.9418 0.6708 0.061 Uiso 1 1 calc R U .
C19 C 0.3337(4) 0.3192(3) 0.4910(2) 0.0519(11) Uani 1 1 d . . .
H19 H 0.3211 0.3082 0.4469 0.062 Uiso 1 1 calc R U .
C6 C 1.0206(3) 0.7950(3) 0.7899(3) 0.0479(10) Uani 1 1 d . . .
H6 H 1.0730 0.7781 0.8242 0.058 Uiso 1 1 calc R U .
C5 C 1.0286(4) 0.8680(3) 0.7499(3) 0.0518(11) Uani 1 1 d . . .
H5 H 1.0868 0.9009 0.7569 0.062 Uiso 1 1 calc R U .
C42 C 0.8328(4) 0.0112(3) 0.8337(2) 0.0483(10) Uani 1 1 d . . .
H42 H 0.8558 -0.0509 0.8359 0.058 Uiso 1 1 calc R U .
C20 C 0.2698(4) 0.2836(3) 0.5246(2) 0.0515(11) Uani 1 1 d . . .
H20 H 0.2176 0.2460 0.5032 0.062 Uiso 1 1 calc R U .
C29 C 0.7319(4) 0.4048(3) 0.5523(2) 0.0517(12) Uani 1 1 d . . .
H29 H 0.7488 0.3712 0.5198 0.062 Uiso 1 1 calc R U .
C45 C 0.9649(6) 0.6237(6) 0.5338(4) 0.092(2) Uani 1 1 d . . .
H45A H 0.8998 0.5977 0.5204 0.110 Uiso 1 1 calc R U .
H45B H 1.0084 0.5724 0.5531 0.110 Uiso 1 1 calc R U .
C46 C 0.9786(8) 0.5574(7) 0.9935(5) 0.054(2) Uani 0.5 1 d . . P
H46A H 1.0099 0.6102 0.9783 0.065 Uiso 0.5 1 calc R U P
H46B H 0.9179 0.5811 0.9993 0.065 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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
C26 Ir1 C11 86.75(14) .
C26 Ir1 N1 79.70(15) .
C11 Ir1 N1 97.09(14) .
C26 Ir1 N2 91.99(15) .
C11 Ir1 N2 79.22(15) .
N1 Ir1 N2 171.14(12) .
C26 Ir1 N5 94.04(13) .
C11 Ir1 N5 177.03(14) .
N1 Ir1 N5 85.87(13) .
N2 Ir1 N5 97.89(13) .
C26 Ir1 N3 173.74(15) .
C11 Ir1 N3 93.22(12) .
N1 Ir1 N3 94.10(12) .
N2 Ir1 N3 94.15(12) .
N5 Ir1 N3 86.30(12) .
F2 P1 F3 89.75(16) .
F2 P1 F1 90.60(17) .
F3 P1 F1 90.38(18) .
F2 P1 F6 90.2(2) .
F3 P1 F6 179.5(2) .
F1 P1 F6 90.08(19) .
F2 P1 F5 179.7(2) .
F3 P1 F5 90.1(2) .
F1 P1 F5 89.68(18) .
F6 P1 F5 89.9(3) .
F2 P1 F4 90.10(16) .
F3 P1 F4 90.59(17) .
F1 P1 F4 178.80(18) .
F6 P1 F4 88.94(17) .
F5 P1 F4 89.62(18) .
C46 Cl3 C46 61.4(6) 3_767
N6 N5 N4 108.8(3) .
N6 N5 Ir1 127.3(2) .
N4 N5 Ir1 123.8(2) .
C1 N2 C9 120.6(3) .
C1 N2 Ir1 117.6(3) .
C9 N2 Ir1 121.2(3) .
C31 N3 C35 117.1(3) .
C31 N3 Ir1 118.7(2) .
C35 N3 Ir1 123.8(3) .
C16 N1 C24 120.1(4) .
C16 N1 Ir1 116.2(3) .
C24 N1 Ir1 123.6(3) .
C27 C26 C25 117.7(4) .
C27 C26 Ir1 127.5(3) .
C25 C26 Ir1 114.8(3) .
C12 C11 C10 118.4(3) .
C12 C11 Ir1 126.7(3) .
C10 C11 Ir1 114.9(3) .
N5 N6 C38 108.1(3) .
C37 N4 N5 109.6(3) .
C37 N4 C36 128.1(3) .
N5 N4 C36 122.0(3) .
C15 C10 C11 119.8(4) .
C15 C10 C1 125.3(4) .
C11 C10 C1 114.9(3) .
N6 C38 C37 108.5(3) .
N6 C38 C39 123.4(3) .
C37 C38 C39 128.1(4) .
N3 C35 C34 122.4(4) .
N3 C35 C36 118.7(3) .
C34 C35 C36 118.7(4) .
C40 C39 C44 118.6(4) .
C40 C39 C38 121.3(3) .
C44 C39 C38 120.0(4) .
C7 C2 C3 117.2(4) .
C7 C2 C1 118.7(4) .
C3 C2 C1 124.0(4) .
C23 C24 N1 122.5(4) .
C23 C24 H24 118.8 .
N1 C24 H24 118.8 .
C33 C34 C35 119.7(4) .
C33 C34 H34 120.2 .
C35 C34 H34 120.2 .
N1 C16 C17 119.3(4) .
N1 C16 C25 112.7(4) .
C17 C16 C25 127.9(4) .
N3 C31 C32 123.5(4) .
N3 C31 H31 118.3 .
C32 C31 H31 118.3 .
C33 C32 C31 118.7(4) .
C33 C32 H32 120.7 .
C31 C32 H32 120.7 .
N4 C37 C38 105.0(3) .
N4 C37 H37 127.5 .
C38 C37 H37 127.5 .
C30 C25 C26 119.6(4) .
C30 C25 C16 124.7(4) .
C26 C25 C16 115.0(3) .
C6 C7 C2 121.0(4) .
C6 C7 C8 120.8(4) .
C2 C7 C8 118.0(4) .
N2 C1 C2 119.3(4) .
N2 C1 C10 112.5(3) .
C2 C1 C10 128.1(3) .
N4 C36 C35 115.3(3) .
N4 C36 H36A 108.4 .
C35 C36 H36A 108.4 .
N4 C36 H36B 108.4 .
C35 C36 H36B 108.4 .
H36A C36 H36B 107.5 .
C39 C40 C41 121.0(4) .
C39 C40 H40 119.5 .
C41 C40 H40 119.5 .
C20 C21 C22 119.6(5) .
C20 C21 H21 120.2 .
C22 C21 H21 120.2 .
C23 C22 C21 121.6(4) .
C23 C22 C17 118.2(4) .
C21 C22 C17 120.2(4) .
C34 C33 C32 118.6(4) .
C34 C33 H33 120.7 .
C32 C33 H33 120.7 .
C14 C15 C10 120.5(4) .
C14 C15 H15 119.8 .
C10 C15 H15 119.8 .
C43 C44 C39 121.2(4) .
C43 C44 H44 119.4 .
C39 C44 H44 119.4 .
C13 C12 C11 121.1(4) .
C13 C12 H12 119.5 .
C11 C12 H12 119.5 .
C8 C9 N2 122.6(4) .
C8 C9 H9 118.7 .
N2 C9 H9 118.7 .
C24 C23 C22 119.6(4) .
C24 C23 H23 120.2 .
C22 C23 H23 120.2 .
C14 C13 C12 120.0(4) .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C4 C3 C2 120.3(5) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C9 C8 C7 119.7(4) .
C9 C8 H8 120.1 .
C7 C8 H8 120.1 .
C18 C17 C22 118.0(4) .
C18 C17 C16 123.6(4) .
C22 C17 C16 118.5(4) .
C27 C28 C29 120.0(5) .
C27 C28 H28 120.0 .
C29 C28 H28 120.0 .
C15 C14 C13 119.9(4) .
C15 C14 H14 120.1 .
C13 C14 H14 120.1 .
C19 C18 C17 120.5(5) .
C19 C18 H18 119.7 .
C17 C18 H18 119.7 .
C44 C43 C42 119.4(4) .
C44 C43 H43 120.3 .
C42 C43 H43 120.3 .
C28 C27 C26 121.9(5) .
C28 C27 H27 119.0 .
C26 C27 H27 119.0 .
C40 C41 C42 119.6(4) .
C40 C41 H41 120.2 .
C42 C41 H41 120.2 .
C29 C30 C25 120.2(5) .
C29 C30 H30 119.9 .
C25 C30 H30 119.9 .
C3 C4 C5 121.3(5) .
C3 C4 H4 119.3 .
C5 C4 H4 119.3 .
C18 C19 C20 121.0(4) .
C18 C19 H19 119.5 .
C20 C19 H19 119.5 .
C5 C6 C7 119.6(5) .
C5 C6 H6 120.2 .
C7 C6 H6 120.2 .
C6 C5 C4 120.3(4) .
C6 C5 H5 119.8 .
C4 C5 H5 119.8 .
C41 C42 C43 120.2(4) .
C41 C42 H42 119.9 .
C43 C42 H42 119.9 .
C21 C20 C19 120.4(5) .
C21 C20 H20 119.8 .
C19 C20 H20 119.8 .
C28 C29 C30 120.3(4) .
C28 C29 H29 119.8 .
C30 C29 H29 119.8 .
Cl2 C45 Cl1 114.2(5) .
Cl2 C45 H45A 108.7 .
Cl1 C45 H45A 108.7 .
Cl2 C45 H45B 108.7 .
Cl1 C45 H45B 108.7 .
H45A C45 H45B 107.6 .
Cl3 C46 Cl3 118.6(6) 3_767
Cl3 C46 H46A 107.7 3_767
Cl3 C46 H46A 107.7 .
Cl3 C46 H46B 107.7 3_767
Cl3 C46 H46B 107.7 .
H46A C46 H46B 107.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C26 2.004(4) .
Ir1 C11 2.012(4) .
Ir1 N1 2.051(3) .
Ir1 N2 2.053(3) .
Ir1 N5 2.144(3) .
Ir1 N3 2.218(3) .
P1 F2 1.582(3) .
P1 F3 1.583(3) .
P1 F1 1.602(3) .
P1 F6 1.603(3) .
P1 F5 1.606(3) .
P1 F4 1.613(3) .
Cl3 C46 1.672(10) 3_767
Cl3 C46 1.703(11) .
Cl2 C45 1.718(8) .
N5 N6 1.306(4) .
N5 N4 1.346(5) .
N2 C1 1.340(5) .
N2 C9 1.373(5) .
N3 C31 1.348(5) .
N3 C35 1.354(5) .
N1 C16 1.357(5) .
N1 C24 1.368(5) .
Cl1 C45 1.728(10) .
C26 C27 1.404(6) .
C26 C25 1.413(6) .
C11 C12 1.402(6) .
C11 C10 1.412(5) .
N6 C38 1.353(5) .
N4 C37 1.342(5) .
N4 C36 1.466(5) .
C10 C15 1.404(5) .
C10 C1 1.474(6) .
C38 C37 1.381(5) .
C38 C39 1.462(5) .
C35 C34 1.389(5) .
C35 C36 1.496(6) .
C39 C40 1.389(5) .
C39 C44 1.400(5) .
C2 C7 1.416(7) .
C2 C3 1.421(6) .
C2 C1 1.446(5) .
C24 C23 1.354(6) .
C24 H24 0.9300 .
C34 C33 1.383(6) .
C34 H34 0.9300 .
C16 C17 1.428(6) .
C16 C25 1.473(6) .
C31 C32 1.391(5) .
C31 H31 0.9300 .
C32 C33 1.383(6) .
C32 H32 0.9300 .
C37 H37 0.9300 .
C25 C30 1.405(5) .
C7 C6 1.414(6) .
C7 C8 1.420(6) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C40 C41 1.390(6) .
C40 H40 0.9300 .
C21 C20 1.375(7) .
C21 C22 1.420(6) .
C21 H21 0.9300 .
C22 C23 1.412(6) .
C22 C17 1.423(6) .
C33 H33 0.9300 .
C15 C14 1.388(6) .
C15 H15 0.9300 .
C44 C43 1.379(6) .
C44 H44 0.9300 .
C12 C13 1.392(6) .
C12 H12 0.9300 .
C9 C8 1.341(7) .
C9 H9 0.9300 .
C23 H23 0.9300 .
C13 C14 1.391(6) .
C13 H13 0.9300 .
C3 C4 1.378(7) .
C3 H3 0.9300 .
C8 H8 0.9300 .
C17 C18 1.421(5) .
C28 C27 1.371(6) .
C28 C29 1.378(8) .
C28 H28 0.9300 .
C14 H14 0.9300 .
C18 C19 1.370(7) .
C18 H18 0.9300 .
C43 C42 1.399(7) .
C43 H43 0.9300 .
C27 H27 0.9300 .
C41 C42 1.391(7) .
C41 H41 0.9300 .
C30 C29 1.385(7) .
C30 H30 0.9300 .
C4 C5 1.393(8) .
C4 H4 0.9300 .
C19 C20 1.404(8) .
C19 H19 0.9300 .
C6 C5 1.364(7) .
C6 H6 0.9300 .
C5 H5 0.9300 .
C42 H42 0.9300 .
C20 H20 0.9300 .
C29 H29 0.9300 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 Cl3 1.672(10) 3_767
C46 H46A 0.9700 .
C46 H46B 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_4
N4 N5 N6 C38 -0.4(4) . .
Ir1 N5 N6 C38 -176.6(3) . .
N6 N5 N4 C37 0.6(5) . .
Ir1 N5 N4 C37 177.0(3) . .
N6 N5 N4 C36 175.1(4) . .
Ir1 N5 N4 C36 -8.5(5) . .
C12 C11 C10 C15 7.1(5) . .
Ir1 C11 C10 C15 -170.5(3) . .
C12 C11 C10 C1 -175.2(3) . .
Ir1 C11 C10 C1 7.2(4) . .
N5 N6 C38 C37 0.0(4) . .
N5 N6 C38 C39 -178.2(4) . .
C31 N3 C35 C34 0.0(5) . .
Ir1 N3 C35 C34 -173.2(3) . .
C31 N3 C35 C36 -174.3(3) . .
Ir1 N3 C35 C36 12.5(5) . .
N6 C38 C39 C40 21.1(6) . .
C37 C38 C39 C40 -156.7(4) . .
N6 C38 C39 C44 -161.5(4) . .
C37 C38 C39 C44 20.7(7) . .
C16 N1 C24 C23 -1.5(6) . .
Ir1 N1 C24 C23 -179.3(3) . .
N3 C35 C34 C33 -0.2(6) . .
C36 C35 C34 C33 174.1(4) . .
C24 N1 C16 C17 12.5(5) . .
Ir1 N1 C16 C17 -169.6(3) . .
C24 N1 C16 C25 -164.0(3) . .
Ir1 N1 C16 C25 14.0(4) . .
C35 N3 C31 C32 0.5(6) . .
Ir1 N3 C31 C32 174.1(3) . .
N3 C31 C32 C33 -0.9(6) . .
N5 N4 C37 C38 -0.5(5) . .
C36 N4 C37 C38 -174.6(4) . .
N6 C38 C37 N4 0.3(5) . .
C39 C38 C37 N4 178.4(4) . .
C27 C26 C25 C30 5.8(5) . .
Ir1 C26 C25 C30 -172.8(3) . .
C27 C26 C25 C16 176.5(3) . .
Ir1 C26 C25 C16 -2.1(4) . .
N1 C16 C25 C30 162.4(4) . .
C17 C16 C25 C30 -13.7(6) . .
N1 C16 C25 C26 -7.7(5) . .
C17 C16 C25 C26 176.1(4) . .
C3 C2 C7 C6 5.9(6) . .
C1 C2 C7 C6 -177.3(4) . .
C3 C2 C7 C8 -169.0(4) . .
C1 C2 C7 C8 7.8(6) . .
C9 N2 C1 C2 5.6(5) . .
Ir1 N2 C1 C2 -165.5(3) . .
C9 N2 C1 C10 -178.8(3) . .
Ir1 N2 C1 C10 10.1(4) . .
C7 C2 C1 N2 -11.3(5) . .
C3 C2 C1 N2 165.2(4) . .
C7 C2 C1 C10 173.8(4) . .
C3 C2 C1 C10 -9.7(6) . .
C15 C10 C1 N2 166.4(3) . .
C11 C10 C1 N2 -11.2(4) . .
C15 C10 C1 C2 -18.5(6) . .
C11 C10 C1 C2 164.0(3) . .
C37 N4 C36 C35 -129.7(4) . .
N5 N4 C36 C35 56.9(5) . .
N3 C35 C36 N4 -57.8(5) . .
C34 C35 C36 N4 127.6(4) . .
C44 C39 C40 C41 -1.6(7) . .
C38 C39 C40 C41 175.9(4) . .
C20 C21 C22 C23 175.0(4) . .
C20 C21 C22 C17 -2.6(6) . .
C35 C34 C33 C32 -0.1(6) . .
C31 C32 C33 C34 0.6(6) . .
C11 C10 C15 C14 -5.9(6) . .
C1 C10 C15 C14 176.7(3) . .
C40 C39 C44 C43 2.4(7) . .
C38 C39 C44 C43 -175.1(4) . .
C10 C11 C12 C13 -3.1(5) . .
Ir1 C11 C12 C13 174.2(3) . .
C1 N2 C9 C8 4.0(6) . .
Ir1 N2 C9 C8 174.7(4) . .
N1 C24 C23 C22 -6.4(6) . .
C21 C22 C23 C24 -174.8(4) . .
C17 C22 C23 C24 2.9(6) . .
C11 C12 C13 C14 -2.3(6) . .
C7 C2 C3 C4 -3.7(6) . .
C1 C2 C3 C4 179.8(4) . .
N2 C9 C8 C7 -7.5(7) . .
C6 C7 C8 C9 -173.6(4) . .
C2 C7 C8 C9 1.3(7) . .
C23 C22 C17 C18 -171.2(4) . .
C21 C22 C17 C18 6.5(6) . .
C23 C22 C17 C16 7.7(6) . .
C21 C22 C17 C16 -174.6(4) . .
N1 C16 C17 C18 163.4(4) . .
C25 C16 C17 C18 -20.8(6) . .
N1 C16 C17 C22 -15.5(5) . .
C25 C16 C17 C22 160.4(4) . .
C10 C15 C14 C13 0.4(6) . .
C12 C13 C14 C15 3.6(6) . .
C22 C17 C18 C19 -5.3(6) . .
C16 C17 C18 C19 175.8(4) . .
C39 C44 C43 C42 -1.3(8) . .
C29 C28 C27 C26 0.1(7) . .
C25 C26 C27 C28 -4.0(6) . .
Ir1 C26 C27 C28 174.4(3) . .
C39 C40 C41 C42 -0.2(8) . .
C26 C25 C30 C29 -3.8(6) . .
C16 C25 C30 C29 -173.6(4) . .
C2 C3 C4 C5 -0.3(7) . .
C17 C18 C19 C20 0.2(7) . .
C2 C7 C6 C5 -4.2(7) . .
C8 C7 C6 C5 170.6(4) . .
C7 C6 C5 C4 0.0(7) . .
C3 C4 C5 C6 2.3(7) . .
C40 C41 C42 C43 1.3(8) . .
C44 C43 C42 C41 -0.5(8) . .
C22 C21 C20 C19 -2.6(7) . .
C18 C19 C20 C21 3.9(7) . .
C27 C28 C29 C30 2.1(7) . .
C25 C30 C29 C28 -0.2(7) . .
C46 Cl3 C46 Cl3 0.001(1) 3_767 3_767
