#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:40:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048014.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_7048014
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 H60 F18 Ir2 N10 O2, 2(C H4 O)'
_chemical_formula_sum            'C88 H68 F18 Ir2 N10 O4'
_chemical_formula_weight         2055.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0605(10)
_cell_length_b                   13.1557(6)
_cell_length_c                   30.6755(15)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      2.43
_cell_volume                     8095.6(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 2014/7 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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            175372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        32.000
_diffrn_reflns_theta_max         32.575
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_T_max  0.5354
_exptl_absorpt_correction_T_min  0.3021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2014/5 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.1215 before and 0.0583 after correction. The Ratio of 
 minimum to maximum transmission is 0.5643. The λ/2 correction factor 
 is Not present.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4056
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/methanol'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.116
_refine_diff_density_max         3.658
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         14709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+16.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11317
_reflns_number_total             14709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04043e2.cif
_cod_data_source_block           meso8-16s473
_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               7048014
_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   0.695
_shelx_estimated_absorpt_t_min   0.317
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2C-C44C
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2B)
Uanis(C44B) = Uanis(C44A)
4. Others
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(1)
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(2)
 Uiso(H34A)=Uiso(H34B)=Uiso(H34C)=FVAR(3)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(4)
 Uiso(H43A)=Uiso(H43B)=Uiso(H43C)=FVAR(5)
 Uiso(H33A)=Uiso(H33B)=Uiso(H33C)=FVAR(6)
 Fixed Sof: O2A(0.45) H2A(0.45) C44A(0.45) H44A(0.45) H44B(0.45) H44C(0.45)
 O2B(0.45) H2B(0.45) C44B(0.45) H44D(0.45) H44E(0.45) H44F(0.45) O2C(0.1)
 H2C(0.1) C44C(0.1) H44G(0.1) H44H(0.1) H44I(0.1)
5.a Riding coordinates:
 O2A(H2A), C44A(H44A,H44B,H44C), O2B(H2B), C44B(H44D,H44E,H44F), O2C(H2C),
 C44C(H44G,H44H,H44I)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C12(H12), C14(H14), C18(H18), C19(H19),
 C28(H28), C30(H30), C37(H37), C39(H39)
5.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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.50639(2) 0.51629(2) 0.58216(2) 0.01553(3) Uani 1 1 d . . . .
F1 F 0.50923(9) 0.89319(15) 0.65215(7) 0.0346(5) Uani 1 1 d . . . .
F2 F 0.30400(8) 0.72714(14) 0.64597(7) 0.0303(4) Uani 1 1 d . . . .
F3 F 0.46177(11) 0.34266(15) 0.73977(6) 0.0355(5) Uani 1 1 d . . . .
F4 F 0.68119(10) 0.42853(17) 0.70457(7) 0.0409(5) Uani 1 1 d . . . .
F5 F 0.35536(9) 0.69393(15) 0.52119(6) 0.0324(4) Uani 1 1 d . . . .
F6 F 0.33644(11) 0.88224(17) 0.55398(7) 0.0445(5) Uani 1 1 d . . . .
F7 F 0.44148(13) 1.01205(16) 0.56174(8) 0.0460(6) Uani 1 1 d . . . .
F8 F 0.56472(11) 0.95284(16) 0.53579(7) 0.0386(5) Uani 1 1 d . . . .
F9 F 0.58244(9) 0.76803(14) 0.50054(6) 0.0285(4) Uani 1 1 d . . . .
O1 O 0.53193(10) 0.37614(15) 0.55167(6) 0.0209(4) Uani 1 1 d . . . .
N1 N 0.49607(11) 0.54474(18) 0.51317(7) 0.0160(4) Uani 1 1 d . . . .
N2 N 0.40898(11) 0.47919(18) 0.58614(7) 0.0174(4) Uani 1 1 d . . . .
N3 N 0.30742(12) 0.50137(18) 0.61070(8) 0.0208(5) Uani 1 1 d . . . .
N4 N 0.60478(11) 0.5542(2) 0.58624(8) 0.0207(5) Uani 1 1 d . . . .
N5 N 0.69759(12) 0.5710(2) 0.62404(8) 0.0271(6) Uani 1 1 d . . . .
C1 C 0.47831(13) 0.6230(2) 0.48973(9) 0.0172(5) Uani 1 1 d . . . .
C2 C 0.47022(13) 0.6416(2) 0.61074(8) 0.0167(5) Uani 1 1 d . . . .
C3 C 0.50592(13) 0.7279(2) 0.62294(9) 0.0200(5) Uani 1 1 d . . . .
H3 H 0.552690 0.730839 0.618250 0.024 Uiso 1 1 calc R . . .
C4 C 0.47334(15) 0.8089(2) 0.64179(10) 0.0233(6) Uani 1 1 d . . . .
C5 C 0.40575(15) 0.8116(2) 0.64988(10) 0.0234(6) Uani 1 1 d . . . .
H5 H 0.384643 0.869067 0.662529 0.028 Uiso 1 1 calc R . . .
C6 C 0.37074(13) 0.7252(2) 0.63839(9) 0.0202(5) Uani 1 1 d . . . .
C7 C 0.39991(13) 0.6404(2) 0.61977(8) 0.0164(5) Uani 1 1 d . . . .
C8 C 0.36866(13) 0.5451(2) 0.60634(9) 0.0173(5) Uani 1 1 d . . . .
C9 C 0.31075(15) 0.4052(2) 0.59265(10) 0.0240(6) Uani 1 1 d . . . .
H9 H 0.275538 0.356989 0.591186 0.029 Uiso 1 1 calc R . . .
C10 C 0.37378(14) 0.3924(2) 0.57742(9) 0.0216(5) Uani 1 1 d . . . .
H10 H 0.390515 0.333590 0.563203 0.026 Uiso 1 1 calc R . . .
C11 C 0.52698(14) 0.4666(2) 0.64284(8) 0.0182(5) Uani 1 1 d . . . .
C12 C 0.48285(15) 0.4198(2) 0.67191(9) 0.0213(5) Uani 1 1 d . . . .
H12 H 0.437076 0.412818 0.664557 0.026 Uiso 1 1 calc R . . .
C13 C 0.50620(16) 0.3837(2) 0.71139(9) 0.0258(6) Uani 1 1 d . . . .
C14 C 0.57210(18) 0.3855(2) 0.72328(10) 0.0301(7) Uani 1 1 d . . . .
H14 H 0.587068 0.356905 0.749979 0.036 Uiso 1 1 calc R . . .
C15 C 0.61539(16) 0.4310(2) 0.69440(10) 0.0280(6) Uani 1 1 d . . . .
C16 C 0.59490(14) 0.4759(2) 0.65584(9) 0.0218(5) Uani 1 1 d . . . .
C17 C 0.63489(14) 0.5310(2) 0.62402(9) 0.0219(6) Uani 1 1 d . . . .
C18 C 0.70712(15) 0.6186(3) 0.58425(11) 0.0328(7) Uani 1 1 d . . . .
H18 H 0.746222 0.653038 0.574896 0.039 Uiso 1 1 calc R . . .
C19 C 0.64983(15) 0.6068(3) 0.56112(10) 0.0289(7) Uani 1 1 d . . . .
H19 H 0.642199 0.630802 0.532347 0.035 Uiso 1 1 calc R . . .
C20 C 0.46961(14) 0.7236(2) 0.51178(9) 0.0199(5) Uani 1 1 d . . . .
C21 C 0.40731(15) 0.7568(2) 0.52505(10) 0.0242(6) Uani 1 1 d . . . .
C22 C 0.39742(17) 0.8535(3) 0.54160(11) 0.0305(7) Uani 1 1 d . . . .
C23 C 0.45034(18) 0.9184(2) 0.54544(10) 0.0309(7) Uani 1 1 d . . . .
C24 C 0.51292(17) 0.8890(2) 0.53229(10) 0.0274(6) Uani 1 1 d . . . .
C25 C 0.52146(15) 0.7932(2) 0.51505(9) 0.0226(6) Uani 1 1 d . . . .
C26 C 0.24752(14) 0.5367(2) 0.63205(10) 0.0224(6) Uani 1 1 d . . . .
C27 C 0.20192(14) 0.5947(2) 0.60858(11) 0.0246(6) Uani 1 1 d . . . .
C28 C 0.14349(15) 0.6235(2) 0.62988(12) 0.0292(7) Uani 1 1 d . . . .
H28 H 0.111605 0.663288 0.614602 0.035 Uiso 1 1 calc R . . .
C29 C 0.13051(15) 0.5960(2) 0.67255(12) 0.0311(7) Uani 1 1 d . . . .
C30 C 0.17734(16) 0.5382(3) 0.69482(11) 0.0304(7) Uani 1 1 d . . . .
H30 H 0.168972 0.520114 0.724302 0.036 Uiso 1 1 calc R . . .
C31 C 0.23634(14) 0.5060(2) 0.67511(10) 0.0253(6) Uani 1 1 d . . . .
C32 C 0.21491(16) 0.6252(3) 0.56230(11) 0.0315(7) Uani 1 1 d . . . .
H32A H 0.247692 0.680392 0.561674 0.056(8) Uiso 1 1 calc GR . . .
H32B H 0.173271 0.648337 0.548864 0.056(8) Uiso 1 1 calc GR . . .
H32C H 0.232271 0.566720 0.546072 0.056(8) Uiso 1 1 calc GR . . .
C33 C 0.06507(18) 0.6236(3) 0.69384(14) 0.0448(10) Uani 1 1 d . . . .
H33A H 0.034717 0.565333 0.692498 0.078(10) Uiso 1 1 calc GR . . .
H33B H 0.045138 0.681413 0.678466 0.078(10) Uiso 1 1 calc GR . . .
H33C H 0.072907 0.642045 0.724367 0.078(10) Uiso 1 1 calc GR . . .
C34 C 0.28401(16) 0.4366(3) 0.69885(11) 0.0322(7) Uani 1 1 d . . . .
H34A H 0.271529 0.432976 0.729694 0.050(7) Uiso 1 1 calc GR . . .
H34B H 0.329440 0.463286 0.696250 0.050(7) Uiso 1 1 calc GR . . .
H34C H 0.282000 0.368450 0.686002 0.050(7) Uiso 1 1 calc GR . . .
C35 C 0.74690(14) 0.5761(3) 0.65826(10) 0.0266(6) Uani 1 1 d . . . .
C36 C 0.80261(15) 0.5122(3) 0.65518(10) 0.0277(6) Uani 1 1 d . . . .
C37 C 0.85171(14) 0.5230(3) 0.68689(10) 0.0279(6) Uani 1 1 d . . . .
H37 H 0.889607 0.479709 0.686014 0.033 Uiso 1 1 calc R . . .
C38 C 0.84690(15) 0.5951(3) 0.71973(10) 0.0271(6) Uani 1 1 d . . . .
C39 C 0.79021(16) 0.6551(3) 0.72185(11) 0.0294(7) Uani 1 1 d . . . .
H39 H 0.786132 0.703255 0.744767 0.035 Uiso 1 1 calc R . . .
C40 C 0.73904(15) 0.6469(2) 0.69138(11) 0.0282(6) Uani 1 1 d . . . .
C41 C 0.80901(19) 0.4362(3) 0.61906(13) 0.0434(9) Uani 1 1 d . . . .
H41A H 0.810253 0.471828 0.591007 0.068(9) Uiso 1 1 calc GR . . .
H41B H 0.770741 0.389963 0.619666 0.068(9) Uiso 1 1 calc GR . . .
H41C H 0.850222 0.397250 0.622874 0.068(9) Uiso 1 1 calc GR . . .
C42 C 0.90309(16) 0.6093(3) 0.75176(11) 0.0345(7) Uani 1 1 d . . . .
H42A H 0.925768 0.544180 0.756385 0.052(7) Uiso 1 1 calc GR . . .
H42B H 0.885157 0.633885 0.779543 0.052(7) Uiso 1 1 calc GR . . .
H42C H 0.934883 0.658980 0.740194 0.052(7) Uiso 1 1 calc GR . . .
C43 C 0.67768(18) 0.7124(3) 0.69504(14) 0.0424(9) Uani 1 1 d . . . .
H43A H 0.640171 0.670977 0.705237 0.078(10) Uiso 1 1 calc GR . . .
H43B H 0.667005 0.741220 0.666426 0.078(10) Uiso 1 1 calc GR . . .
H43C H 0.685948 0.767488 0.715836 0.078(10) Uiso 1 1 calc GR . . .
O2A O 0.6480(6) 0.2725(7) 0.5860(4) 0.056(2) Uani 0.45 1 d . P A 1
H2A H 0.625597 0.310423 0.569551 0.085 Uiso 0.45 1 d R P A 1
C44A C 0.6048(9) 0.2188(11) 0.6157(6) 0.065(4) Uani 0.45 1 d . P A 1
H44A H 0.589182 0.155716 0.602071 0.098 Uiso 0.45 1 d R P A 1
H44B H 0.566422 0.262266 0.622351 0.098 Uiso 0.45 1 d R P A 1
H44C H 0.628672 0.202716 0.642671 0.098 Uiso 0.45 1 d R P A 1
O2B O 0.6314(6) 0.2277(7) 0.5807(4) 0.056(2) Uani 0.45 1 d . P B 2
H2B H 0.615126 0.268608 0.562584 0.085 Uiso 0.45 1 d R P B 2
C44B C 0.5785(9) 0.1841(12) 0.6063(6) 0.065(4) Uani 0.45 1 d . P B 2
H44D H 0.535978 0.195335 0.591376 0.098 Uiso 0.45 1 d R P B 2
H44E H 0.577248 0.216215 0.635116 0.098 Uiso 0.45 1 d R P B 2
H44F H 0.586138 0.110905 0.609646 0.098 Uiso 0.45 1 d R P B 2
O2C O 0.6507(13) 0.184(2) 0.5604(9) 0.043(6) Uiso 0.1 1 d D P C 3
H2C H 0.639525 0.218280 0.538410 0.064 Uiso 0.1 1 d R P C 3
C44C C 0.5936(19) 0.157(4) 0.5844(16) 0.057(12) Uiso 0.1 1 d D P C 3
H44G H 0.557914 0.139665 0.563971 0.086 Uiso 0.1 1 d R P C 3
H44H H 0.603764 0.098385 0.602831 0.086 Uiso 0.1 1 d R P C 3
H44I H 0.579164 0.214115 0.602831 0.086 Uiso 0.1 1 d R P C 3
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'
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
0.00 0.00 1.00 0.0580
0.00 0.00 -1.00 0.0580
-1.00 -1.00 -1.00 0.0950
-1.00 -1.00 1.00 0.0980
1.00 1.00 0.00 0.1280
-1.00 1.00 1.00 0.0870
1.00 -1.00 -1.00 0.1150
0.00 -1.00 1.00 0.0770
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
O1 Ir1 N1 75.09(8) . .
N2 Ir1 O1 92.88(9) . .
N2 Ir1 N1 90.48(8) . .
N2 Ir1 N4 173.01(9) . .
N4 Ir1 O1 90.34(9) . .
N4 Ir1 N1 96.35(9) . .
C2 Ir1 O1 172.60(10) . .
C2 Ir1 N1 104.57(9) . .
C2 Ir1 N2 79.73(10) . .
C2 Ir1 N4 97.04(10) . .
C2 Ir1 C11 86.38(10) . .
C11 Ir1 O1 94.34(9) . .
C11 Ir1 N1 168.84(9) . .
C11 Ir1 N2 93.68(10) . .
C11 Ir1 N4 79.88(10) . .
C1 O1 Ir1 112.82(17) 5_666 .
N1 N1 Ir1 113.5(2) 5_666 .
C1 N1 Ir1 134.64(19) . .
C1 N1 N1 111.5(3) . 5_666
C8 N2 Ir1 117.19(18) . .
C8 N2 C10 108.6(2) . .
C10 N2 Ir1 133.59(19) . .
C8 N3 C9 107.7(2) . .
C8 N3 C26 131.1(2) . .
C9 N3 C26 121.1(2) . .
C17 N4 Ir1 115.66(19) . .
C17 N4 C19 107.6(2) . .
C19 N4 Ir1 136.5(2) . .
C17 N5 C18 107.5(2) . .
C17 N5 C35 130.5(3) . .
C18 N5 C35 121.7(3) . .
O1 C1 N1 126.4(3) 5_666 .
O1 C1 C20 114.9(2) 5_666 .
N1 C1 C20 118.7(2) . .
C3 C2 Ir1 127.0(2) . .
C3 C2 C7 117.5(2) . .
C7 C2 Ir1 115.51(19) . .
C4 C3 C2 119.9(3) . .
F1 C4 C3 118.6(3) . .
F1 C4 C5 117.2(3) . .
C3 C4 C5 124.2(3) . .
C4 C5 C6 115.7(3) . .
F2 C6 C5 116.3(2) . .
F2 C6 C7 120.1(2) . .
C5 C6 C7 123.6(3) . .
C2 C7 C8 112.1(2) . .
C6 C7 C2 119.0(2) . .
C6 C7 C8 128.8(2) . .
N2 C8 N3 108.5(2) . .
N2 C8 C7 115.3(2) . .
N3 C8 C7 136.2(2) . .
C10 C9 N3 107.2(3) . .
C9 C10 N2 108.1(2) . .
C12 C11 Ir1 127.0(2) . .
C12 C11 C16 117.7(2) . .
C16 C11 Ir1 115.2(2) . .
C13 C12 C11 119.7(3) . .
F3 C13 C12 118.4(3) . .
F3 C13 C14 118.0(3) . .
C14 C13 C12 123.6(3) . .
C13 C14 C15 116.4(3) . .
F4 C15 C14 117.1(3) . .
F4 C15 C16 119.7(3) . .
C14 C15 C16 123.2(3) . .
C11 C16 C17 112.5(2) . .
C15 C16 C11 119.1(3) . .
C15 C16 C17 128.4(3) . .
N4 C17 N5 109.1(3) . .
N4 C17 C16 116.3(3) . .
N5 C17 C16 134.4(3) . .
C19 C18 N5 106.9(3) . .
C18 C19 N4 108.7(3) . .
C21 C20 C1 121.1(3) . .
C21 C20 C25 116.5(3) . .
C25 C20 C1 121.9(2) . .
F5 C21 C20 118.9(3) . .
F5 C21 C22 119.3(3) . .
C22 C21 C20 121.8(3) . .
F6 C22 C21 119.7(3) . .
F6 C22 C23 120.6(3) . .
C23 C22 C21 119.6(3) . .
F7 C23 C22 120.2(3) . .
F7 C23 C24 119.3(3) . .
C22 C23 C24 120.5(3) . .
F8 C24 C23 120.5(3) . .
F8 C24 C25 120.5(3) . .
C23 C24 C25 119.0(3) . .
F9 C25 C20 119.7(3) . .
F9 C25 C24 117.8(3) . .
C24 C25 C20 122.5(3) . .
C27 C26 N3 119.2(3) . .
C27 C26 C31 122.8(3) . .
C31 C26 N3 117.9(3) . .
C26 C27 C28 117.3(3) . .
C26 C27 C32 121.5(3) . .
C28 C27 C32 121.2(3) . .
C29 C28 C27 122.0(3) . .
C28 C29 C30 118.8(3) . .
C28 C29 C33 120.6(3) . .
C30 C29 C33 120.5(3) . .
C29 C30 C31 121.8(3) . .
C26 C31 C34 121.9(3) . .
C30 C31 C26 117.2(3) . .
C30 C31 C34 120.8(3) . .
C36 C35 N5 118.0(3) . .
C40 C35 N5 119.0(3) . .
C40 C35 C36 122.9(3) . .
C35 C36 C41 121.2(3) . .
C37 C36 C35 117.1(3) . .
C37 C36 C41 121.6(3) . .
C38 C37 C36 121.9(3) . .
C37 C38 C42 120.4(3) . .
C39 C38 C37 118.7(3) . .
C39 C38 C42 120.8(3) . .
C38 C39 C40 122.0(3) . .
C35 C40 C39 117.4(3) . .
C35 C40 C43 122.1(3) . .
C39 C40 C43 120.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.1300(19) .
Ir1 N1 2.159(2) .
Ir1 N2 2.018(2) .
Ir1 N4 2.040(2) .
Ir1 C2 2.003(3) .
Ir1 C11 2.016(3) .
F1 C4 1.360(3) .
F2 C6 1.359(3) .
F3 C13 1.358(3) .
F4 C15 1.357(4) .
F5 C21 1.335(4) .
F6 C22 1.336(4) .
F7 C23 1.341(4) .
F8 C24 1.341(4) .
F9 C25 1.343(3) .
O1 C1 1.286(3) 5_666
N1 N1 1.436(5) 5_666
N1 C1 1.306(3) .
N2 C8 1.338(3) .
N2 C10 1.368(4) .
N3 C8 1.363(3) .
N3 C9 1.383(4) .
N3 C26 1.445(4) .
N4 C17 1.342(4) .
N4 C19 1.374(4) .
N5 C17 1.364(4) .
N5 C18 1.385(4) .
N5 C35 1.444(4) .
C1 C20 1.496(4) .
C2 C3 1.393(4) .
C2 C7 1.437(4) .
C3 C4 1.377(4) .
C4 C5 1.379(4) .
C5 C6 1.381(4) .
C6 C7 1.384(4) .
C7 C8 1.461(4) .
C9 C10 1.358(4) .
C11 C12 1.399(4) .
C11 C16 1.425(4) .
C12 C13 1.382(4) .
C13 C14 1.372(5) .
C14 C15 1.377(5) .
C15 C16 1.385(4) .
C16 C17 1.457(4) .
C18 C19 1.360(4) .
C20 C21 1.385(4) .
C20 C25 1.389(4) .
C21 C22 1.384(4) .
C22 C23 1.367(5) .
C23 C24 1.374(5) .
C24 C25 1.377(4) .
C26 C27 1.392(4) .
C26 C31 1.400(4) .
C27 C28 1.394(4) .
C27 C32 1.498(5) .
C28 C29 1.383(5) .
C29 C30 1.388(5) .
C29 C33 1.511(4) .
C30 C31 1.395(4) .
C31 C34 1.509(5) .
C35 C36 1.401(4) .
C35 C40 1.387(5) .
C36 C37 1.391(4) .
C36 C41 1.497(5) .
C37 C38 1.387(5) .
C38 C39 1.386(4) .
C38 C42 1.507(4) .
C39 C40 1.392(4) .
C40 C43 1.507(5) .
O2A C44A 1.44(2) .
O2B C44B 1.44(3) .
O2C C44C 1.408(19) .
