#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:40:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048013.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_7048013
loop_
_publ_author_name
'Congrave, Daniel G.'
'Batsanov, Andrei S.'
'Bryce, Martin R.'
_publ_section_title
;
 Highly luminescent 2-phenylpyridine-free diiridium complexes with bulky
 1,2-diarylimidazole cyclometalating ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16524
_journal_page_last               16533
_journal_paper_doi               10.1039/c8dt04043e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C86 H64 F14 Ir2 N10 O2, 6(C H2 Cl2)'
_chemical_formula_sum            'C92 H76 Cl12 F14 Ir2 N10 O2'
_chemical_formula_weight         2429.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-01-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2018-10-02 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.2650(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2045(10)
_cell_length_b                   14.8901(6)
_cell_length_c                   27.9788(12)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.46
_cell_volume                     9459.6(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            101919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.459
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.232
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
; SADABS-2014/5 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.1104 before and 0.0597 after correction. The Ratio of 
 minimum to maximum transmission is 0.7140. The λ/2 correction factor 
 is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       trapetsoid
_exptl_crystal_F_000             4792
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/hexane'
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.055
_refine_diff_density_max         3.041
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         13754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+41.4830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11072
_reflns_number_total             13754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04043e2.cif
_cod_data_source_block           meso7-16s481
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048013--7048014.cif.
;
_cod_database_code               7048013
_shelx_shelxl_version_number     2018/3
_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   0.842
_shelx_estimated_absorpt_t_min   0.498
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(1)
 Uiso(H33A)=Uiso(H33B)=Uiso(H33C)=FVAR(2)
 Uiso(H34A)=Uiso(H34B)=Uiso(H34C)=FVAR(3)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(4)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(5)
 Uiso(H43A)=Uiso(H43B)=Uiso(H43C)=FVAR(6)
 Fixed Sof: Cl4A(0.75) Cl4B(0.25) H45A(0.75) H45B(0.75) H45D(0.25) H45C(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C45(H45D,H45C), C44(H44A,H44B), C46(H46A,H46B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C28(H28), C30(H30), C37(H37), C39(H39)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.93847(2) 0.51080(2) 0.40722(2) 0.01887(5) Uani 1 1 d . . . .
F1 F 0.71417(11) 0.3850(2) 0.33999(12) 0.0440(7) Uani 1 1 d . . . .
F2 F 0.93522(13) 0.5802(2) 0.21644(10) 0.0400(7) Uani 1 1 d . . . .
F3 F 1.15808(12) 0.54434(19) 0.49233(12) 0.0412(7) Uani 1 1 d . . . .
F4 F 1.24758(13) 0.6619(2) 0.53034(15) 0.0583(10) Uani 1 1 d . . . .
F5 F 1.22752(15) 0.8229(2) 0.56729(13) 0.0608(10) Uani 1 1 d . . . .
F6 F 1.11828(18) 0.8670(2) 0.56356(14) 0.0613(10) Uani 1 1 d . . . .
F7 F 1.02878(14) 0.7505(2) 0.52453(13) 0.0483(8) Uani 1 1 d . . . .
O O 1.01397(12) 0.59337(19) 0.43690(10) 0.0235(6) Uani 1 1 d . . . .
N1 N 0.97464(14) 0.4739(2) 0.48605(12) 0.0188(6) Uani 1 1 d . . . .
N2 N 0.98205(14) 0.4087(2) 0.38850(12) 0.0223(7) Uani 1 1 d . . . .
N3 N 0.98406(15) 0.2788(3) 0.35302(14) 0.0295(8) Uani 1 1 d . . . .
N4 N 0.89086(15) 0.6137(2) 0.41972(12) 0.0226(7) Uani 1 1 d . . . .
N5 N 0.84562(15) 0.7425(2) 0.39676(12) 0.0238(7) Uani 1 1 d . . . .
C1 C 1.04012(17) 0.5828(3) 0.48483(14) 0.0200(7) Uani 1 1 d . . . .
C2 C 0.87147(16) 0.4261(3) 0.37543(13) 0.0186(7) Uani 1 1 d . . . .
C3 C 0.81204(17) 0.4378(3) 0.36858(15) 0.0241(8) Uani 1 1 d . . . .
H3 H 0.7992 0.4913 0.3800 0.029 Uiso 1 1 calc R . . .
C4 C 0.77185(18) 0.3713(3) 0.34520(16) 0.0289(9) Uani 1 1 d . . . .
C5 C 0.78605(18) 0.2923(3) 0.32750(15) 0.0267(8) Uani 1 1 d . . . .
H5 H 0.7568 0.2484 0.3120 0.032 Uiso 1 1 calc R . . .
C6 C 0.84475(18) 0.2782(3) 0.33296(15) 0.0257(8) Uani 1 1 d . . . .
H6 H 0.8564 0.2240 0.3211 0.031 Uiso 1 1 calc R . . .
C7 C 0.88661(17) 0.3444(3) 0.35604(14) 0.0214(8) Uani 1 1 d . . . .
C8 C 0.94947(17) 0.3404(3) 0.36465(14) 0.0221(8) Uani 1 1 d . . . .
C9 C 1.04160(19) 0.3121(3) 0.37134(18) 0.0332(10) Uani 1 1 d . . . .
H9 H 1.0757 0.2837 0.3690 0.040 Uiso 1 1 calc R . . .
C10 C 1.03933(18) 0.3922(3) 0.39303(15) 0.0277(9) Uani 1 1 d . . . .
H10 H 1.0719 0.4306 0.4088 0.033 Uiso 1 1 calc R . . .
C11 C 0.91669(16) 0.5740(3) 0.33962(14) 0.0196(7) Uani 1 1 d . . . .
C12 C 0.93244(18) 0.5493(3) 0.29796(15) 0.0241(8) Uani 1 1 d . . . .
H12 H 0.9526 0.4944 0.2982 0.029 Uiso 1 1 calc R . . .
C13 C 0.91822(19) 0.6059(3) 0.25622(15) 0.0296(9) Uani 1 1 d . . . .
C14 C 0.8901(2) 0.6864(3) 0.25265(16) 0.0327(10) Uani 1 1 d . . . .
H14 H 0.8820 0.7234 0.2234 0.039 Uiso 1 1 calc R . . .
C15 C 0.87375(19) 0.7117(3) 0.29359(15) 0.0279(9) Uani 1 1 d . . . .
H15 H 0.8537 0.7669 0.2926 0.034 Uiso 1 1 calc R . . .
C16 C 0.88666(17) 0.6562(3) 0.33620(14) 0.0218(8) Uani 1 1 d . . . .
C17 C 0.87326(17) 0.6749(3) 0.38221(14) 0.0213(8) Uani 1 1 d . . . .
C18 C 0.8455(2) 0.7234(3) 0.44510(15) 0.0281(9) Uani 1 1 d . . . .
H18 H 0.8288 0.7592 0.4648 0.034 Uiso 1 1 calc R . . .
C19 C 0.8734(2) 0.6444(3) 0.45883(16) 0.0281(9) Uani 1 1 d . . . .
H19 H 0.8800 0.6146 0.4904 0.034 Uiso 1 1 calc R . . .
C20 C 1.09097(18) 0.6440(3) 0.50823(14) 0.0227(8) Uani 1 1 d . . . .
C21 C 1.14721(19) 0.6241(3) 0.50980(16) 0.0280(9) Uani 1 1 d . . . .
C22 C 1.19332(19) 0.6842(3) 0.52871(18) 0.0351(11) Uani 1 1 d . . . .
C23 C 1.1829(2) 0.7651(3) 0.54666(18) 0.0384(12) Uani 1 1 d . . . .
C24 C 1.1281(2) 0.7875(3) 0.54540(18) 0.0372(11) Uani 1 1 d . . . .
C25 C 1.0821(2) 0.7278(3) 0.52568(17) 0.0304(9) Uani 1 1 d . . . .
C26 C 0.96653(19) 0.1982(3) 0.32307(18) 0.0327(10) Uani 1 1 d . . . .
C27 C 0.9811(2) 0.1150(4) 0.34710(19) 0.0373(11) Uani 1 1 d . . . .
C28 C 0.9633(2) 0.0388(4) 0.3167(2) 0.0439(12) Uani 1 1 d . . . .
H28 H 0.9730 -0.0188 0.3319 0.053 Uiso 1 1 calc R . . .
C29 C 0.9325(2) 0.0448(4) 0.2657(2) 0.0485(14) Uani 1 1 d . . . .
C30 C 0.9199(2) 0.1279(4) 0.2436(2) 0.0471(14) Uani 1 1 d . . . .
H30 H 0.8989 0.1314 0.2080 0.057 Uiso 1 1 calc R . . .
C31 C 0.9364(2) 0.2073(4) 0.27065(18) 0.0368(11) Uani 1 1 d . . . .
C32 C 1.0143(2) 0.1070(4) 0.4033(2) 0.0450(13) Uani 1 1 d . . . .
H32A H 1.0527 0.1365 0.4117 0.064(11) Uiso 1 1 calc GR . . .
H32B H 1.0201 0.0434 0.4127 0.064(11) Uiso 1 1 calc GR . . .
H32C H 0.9918 0.1358 0.4222 0.064(11) Uiso 1 1 calc GR . . .
C33 C 0.9133(3) -0.0399(5) 0.2332(3) 0.073(2) Uani 1 1 d . . . .
H33A H 0.9395 -0.0498 0.2137 0.12(2) Uiso 1 1 calc GR . . .
H33B H 0.8728 -0.0325 0.2097 0.12(2) Uiso 1 1 calc GR . . .
H33C H 0.9154 -0.0916 0.2554 0.12(2) Uiso 1 1 calc GR . . .
C34 C 0.9217(2) 0.2979(4) 0.24614(19) 0.0426(12) Uani 1 1 d . . . .
H34A H 0.8930 0.3277 0.2584 0.059(11) Uiso 1 1 calc GR . . .
H34B H 0.9048 0.2908 0.2091 0.059(11) Uiso 1 1 calc GR . . .
H34C H 0.9575 0.3343 0.2549 0.059(11) Uiso 1 1 calc GR . . .
C35 C 0.82178(18) 0.8218(3) 0.36753(14) 0.0222(8) Uani 1 1 d . . . .
C36 C 0.85422(19) 0.9007(3) 0.37804(16) 0.0272(9) Uani 1 1 d . . . .
C37 C 0.8322(2) 0.9739(3) 0.34659(18) 0.0309(9) Uani 1 1 d . . . .
H37 H 0.8537 1.0287 0.3532 0.037 Uiso 1 1 calc R . . .
C38 C 0.7792(2) 0.9694(3) 0.30550(17) 0.0304(9) Uani 1 1 d . . . .
C39 C 0.74734(19) 0.8898(3) 0.29709(16) 0.0281(9) Uani 1 1 d . . . .
H39 H 0.7107 0.8868 0.2698 0.034 Uiso 1 1 calc R . . .
C40 C 0.76761(19) 0.8146(3) 0.32743(15) 0.0257(8) Uani 1 1 d . . . .
C41 C 0.9120(2) 0.9072(4) 0.4220(2) 0.0419(12) Uani 1 1 d . . . .
H41A H 0.9312 0.9643 0.4200 0.062(11) Uiso 1 1 calc GR . . .
H41B H 0.9376 0.8573 0.4202 0.062(11) Uiso 1 1 calc GR . . .
H41C H 0.9046 0.9042 0.4542 0.062(11) Uiso 1 1 calc GR . . .
C42 C 0.7561(3) 1.0489(3) 0.2708(2) 0.0469(13) Uani 1 1 d . . . .
H42A H 0.7363 1.0904 0.2867 0.084(14) Uiso 1 1 calc GR . . .
H42B H 0.7281 1.0281 0.2382 0.084(14) Uiso 1 1 calc GR . . .
H42C H 0.7890 1.0798 0.2650 0.084(14) Uiso 1 1 calc GR . . .
C43 C 0.7334(2) 0.7289(3) 0.31754(18) 0.0368(11) Uani 1 1 d . . . .
H43A H 0.7583 0.6799 0.3133 0.045(9) Uiso 1 1 calc GR . . .
H43B H 0.6988 0.7350 0.2865 0.045(9) Uiso 1 1 calc GR . . .
H43C H 0.7206 0.7156 0.3464 0.045(9) Uiso 1 1 calc GR . . .
Cl3 Cl 1.13038(7) 0.73610(14) 0.38943(7) 0.0672(5) Uani 1 1 d . . . .
Cl4A Cl 1.02114(14) 0.8167(2) 0.38369(18) 0.1092(13) Uani 0.75 1 d . P A 1
Cl4B Cl 1.0178(3) 0.8066(6) 0.3289(4) 0.082(3) Uani 0.25 1 d . P A 2
C45 C 1.0535(2) 0.7245(3) 0.3660(2) 0.0394(11) Uani 1 1 d . . . .
H45A H 1.0394 0.7197 0.3284 0.047 Uiso 0.75 1 calc R P A 1
H45B H 1.0422 0.6690 0.3797 0.047 Uiso 0.75 1 calc R P A 1
H45D H 1.0434 0.6675 0.3467 0.047 Uiso 0.25 1 calc R P A 2
H45C H 1.0396 0.7200 0.3952 0.047 Uiso 0.25 1 calc R P A 2
Cl1 Cl 0.64542(9) 0.47702(14) 0.47679(7) 0.0699(5) Uani 1 1 d . . . .
Cl2 Cl 0.68375(13) 0.5925(2) 0.41188(10) 0.1213(11) Uani 1 1 d . . . .
C44 C 0.6521(4) 0.4890(5) 0.4173(3) 0.070(2) Uani 1 1 d . . . .
H44A H 0.6127 0.4843 0.3906 0.085 Uiso 1 1 calc R . . .
H44B H 0.6769 0.4398 0.4120 0.085 Uiso 1 1 calc R . . .
Cl5 Cl 1.16238(8) 0.49639(12) 0.36618(8) 0.0655(5) Uani 1 1 d . . . .
Cl6 Cl 1.20603(7) 0.35066(13) 0.43743(7) 0.0646(4) Uani 1 1 d . . . .
C46 C 1.2225(3) 0.4551(5) 0.4168(3) 0.0543(15) Uani 1 1 d . . . .
H46A H 1.2570 0.4488 0.4057 0.065 Uiso 1 1 calc R . . .
H46B H 1.2329 0.4983 0.4455 0.065 Uiso 1 1 calc R . . .
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0100
1.00 0.00 -1.00 0.0270
-1.00 0.00 0.00 0.0220
0.00 -1.00 1.00 0.0920
-2.00 1.00 -3.00 0.0280
-1.00 2.00 3.00 0.0700
0.00 0.00 1.00 0.0180
0.00 0.00 -1.00 0.0350
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
O Ir N1 75.87(11) . .
N2 Ir O 94.66(12) . .
N2 Ir N1 90.59(13) . .
N4 Ir O 87.61(12) . .
N4 Ir N1 94.03(13) . .
N4 Ir N2 175.24(12) . .
C2 Ir O 174.30(13) . .
C2 Ir N1 105.96(13) . .
C2 Ir N2 79.99(14) . .
C2 Ir N4 97.58(15) . .
C2 Ir C11 88.21(15) . .
C11 Ir O 90.38(13) . .
C11 Ir N1 165.35(14) . .
C11 Ir N2 95.64(14) . .
C11 Ir N4 80.14(14) . .
C1 O Ir 112.7(2) . .
N1 N1 Ir 112.9(3) 5_766 .
C1 N1 Ir 134.8(3) 5_766 .
C1 N1 N1 112.2(4) 5_766 5_766
C8 N2 Ir 115.9(3) . .
C8 N2 C10 108.5(4) . .
C10 N2 Ir 135.5(3) . .
C8 N3 C9 106.9(4) . .
C8 N3 C26 128.4(4) . .
C9 N3 C26 124.3(4) . .
C17 N4 Ir 115.2(3) . .
C17 N4 C19 107.0(3) . .
C19 N4 Ir 137.6(3) . .
C17 N5 C18 108.1(3) . .
C17 N5 C35 125.8(3) . .
C18 N5 C35 126.1(3) . .
O C1 N1 126.2(3) . 5_766
O C1 C20 114.8(3) . .
N1 C1 C20 119.0(3) 5_766 .
C3 C2 Ir 128.3(3) . .
C3 C2 C7 116.2(4) . .
C7 C2 Ir 115.4(3) . .
C4 C3 C2 119.9(4) . .
F1 C4 C3 117.9(4) . .
C5 C4 F1 117.8(4) . .
C5 C4 C3 124.3(4) . .
C4 C5 C6 117.8(4) . .
C5 C6 C7 119.5(4) . .
C2 C7 C8 111.2(3) . .
C6 C7 C2 122.3(4) . .
C6 C7 C8 126.4(4) . .
N2 C8 N3 109.4(3) . .
N2 C8 C7 117.3(4) . .
N3 C8 C7 133.2(4) . .
C10 C9 N3 106.8(4) . .
C9 C10 N2 108.4(4) . .
C12 C11 Ir 127.1(3) . .
C12 C11 C16 117.1(3) . .
C16 C11 Ir 115.5(3) . .
C13 C12 C11 119.0(4) . .
F2 C13 C12 117.3(4) . .
C14 C13 F2 118.0(4) . .
C14 C13 C12 124.6(4) . .
C13 C14 C15 117.1(4) . .
C14 C15 C16 120.1(4) . .
C11 C16 C17 111.9(3) . .
C15 C16 C11 122.0(4) . .
C15 C16 C17 126.0(4) . .
N4 C17 N5 109.1(3) . .
N4 C17 C16 116.8(4) . .
N5 C17 C16 134.0(4) . .
C19 C18 N5 106.7(4) . .
C18 C19 N4 109.0(4) . .
C21 C20 C1 122.6(4) . .
C21 C20 C25 117.1(4) . .
C25 C20 C1 120.1(4) . .
F3 C21 C20 119.6(4) . .
F3 C21 C22 118.5(4) . .
C20 C21 C22 122.0(4) . .
F4 C22 C21 120.2(5) . .
F4 C22 C23 120.8(4) . .
C23 C22 C21 119.0(5) . .
F5 C23 C22 120.0(5) . .
F5 C23 C24 119.1(5) . .
C24 C23 C22 120.9(4) . .
F6 C24 C23 120.5(4) . .
F6 C24 C25 119.7(5) . .
C23 C24 C25 119.8(5) . .
F7 C25 C20 119.5(4) . .
F7 C25 C24 119.3(4) . .
C20 C25 C24 121.2(4) . .
C27 C26 N3 119.0(4) . .
C27 C26 C31 122.9(4) . .
C31 C26 N3 118.1(4) . .
C26 C27 C32 122.0(4) . .
C28 C27 C26 117.1(5) . .
C28 C27 C32 120.9(5) . .
C29 C28 C27 121.8(6) . .
C28 C29 C30 119.1(5) . .
C28 C29 C33 120.7(7) . .
C30 C29 C33 120.2(6) . .
C29 C30 C31 123.1(5) . .
C26 C31 C34 121.4(5) . .
C30 C31 C26 116.0(5) . .
C30 C31 C34 122.6(5) . .
C36 C35 N5 119.3(4) . .
C36 C35 C40 122.5(4) . .
C40 C35 N5 118.2(4) . .
C35 C36 C41 121.5(4) . .
C37 C36 C35 117.8(4) . .
C37 C36 C41 120.7(4) . .
C36 C37 C38 121.8(4) . .
C37 C38 C42 121.4(4) . .
C39 C38 C37 118.6(4) . .
C39 C38 C42 120.0(4) . .
C38 C39 C40 121.8(4) . .
C35 C40 C43 121.2(4) . .
C39 C40 C35 117.5(4) . .
C39 C40 C43 121.3(4) . .
Cl4A C45 Cl3 109.9(3) . .
Cl4B C45 Cl3 114.9(4) . .
Cl1 C44 Cl2 111.3(5) . .
Cl6 C46 Cl5 110.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir O 2.119(3) .
Ir N1 2.143(3) .
Ir N2 2.020(3) .
Ir N4 2.019(4) .
Ir C2 2.003(4) .
Ir C11 2.012(4) .
F1 C4 1.368(5) .
F2 C13 1.368(5) .
F3 C21 1.345(5) .
F4 C22 1.340(6) .
F5 C23 1.346(5) .
F6 C24 1.341(6) .
F7 C25 1.323(5) .
O C1 1.279(4) .
N1 N1 1.433(6) 5_766
N1 C1 1.307(5) 5_766
N2 C8 1.318(5) .
N2 C10 1.370(5) .
N3 C8 1.355(5) .
N3 C9 1.398(6) .
N3 C26 1.440(6) .
N4 C17 1.344(5) .
N4 C19 1.381(5) .
N5 C17 1.347(5) .
N5 C18 1.384(5) .
N5 C35 1.438(5) .
C1 N1 1.307(5) 5_766
C1 C20 1.489(5) .
C2 C3 1.395(5) .
C2 C7 1.430(5) .
C3 C4 1.383(6) .
C4 C5 1.366(6) .
C5 C6 1.391(6) .
C6 C7 1.401(5) .
C7 C8 1.457(5) .
C9 C10 1.348(7) .
C11 C12 1.395(5) .
C11 C16 1.410(6) .
C12 C13 1.384(6) .
C13 C14 1.365(7) .
C14 C15 1.387(6) .
C15 C16 1.394(5) .
C16 C17 1.460(5) .
C18 C19 1.345(6) .
C20 C21 1.379(6) .
C20 C25 1.383(6) .
C21 C22 1.385(6) .
C22 C23 1.361(8) .
C23 C24 1.356(8) .
C24 C25 1.383(6) .
C26 C27 1.396(7) .
C26 C31 1.400(7) .
C27 C28 1.394(7) .
C27 C32 1.502(7) .
C28 C29 1.366(8) .
C29 C30 1.370(9) .
C29 C33 1.529(8) .
C30 C31 1.385(7) .
C31 C34 1.499(8) .
C35 C36 1.388(6) .
C35 C40 1.404(6) .
C36 C37 1.386(6) .
C36 C41 1.512(6) .
C37 C38 1.396(7) .
C38 C39 1.388(6) .
C38 C42 1.510(6) .
C39 C40 1.388(6) .
C40 C43 1.494(6) .
Cl3 C45 1.754(6) .
Cl4A C45 1.735(6) .
Cl4B C45 1.641(8) .
Cl1 C44 1.736(7) .
Cl2 C44 1.751(8) .
Cl5 C46 1.754(7) .
Cl6 C46 1.752(7) .
