#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:04:35 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062717.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_7062717
loop_
_publ_author_name
'Gu, Li'
'Li, Shuaibing'
'Han, Huabo'
'Wang, Xinzhong'
'Zhou, Changjiang'
'Lu, Junjian'
'Zhou, Liang'
'Lu, Guangzhao'
_publ_section_title
;
 Asymmetric [Ir(C1^N1)(C2^N2)(L^X)]-tris-heteroleptic iridium(iii)
 complexes enable deep blue phosphorescent emission
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18603
_journal_page_last               18609
_journal_paper_doi               10.1039/D3NJ03513A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C30 H17 F7 Ir N7'
_chemical_formula_sum            'C30 H17 F7 Ir N7'
_chemical_formula_weight         800.71
_chemical_properties_physical    Air-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-11
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-02-20 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.784(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8449(6)
_cell_length_b                   10.4597(4)
_cell_length_c                   34.0306(13)
_cell_measurement_reflns_used    5986
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.9280
_cell_measurement_theta_min      2.5630
_cell_volume                     5611.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  62.00   1.00    6.00    --   11.90 178.00   0.00   26
  2  ω      1.00  78.00   1.00    6.00    --   11.90  57.00 -90.00   77
  3  ω    -21.00  80.00   1.00    6.00    --   11.90  77.00   0.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0381494500
_diffrn_orient_matrix_UB_12      -0.0025599500
_diffrn_orient_matrix_UB_13      0.0092290500
_diffrn_orient_matrix_UB_21      0.0229850000
_diffrn_orient_matrix_UB_22      0.0139026000
_diffrn_orient_matrix_UB_23      0.0184704000
_diffrn_orient_matrix_UB_31      -0.0063265000
_diffrn_orient_matrix_UB_32      0.0663479000
_diffrn_orient_matrix_UB_33      -0.0035262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0193P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5261
_reflns_number_total             6628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03513a2.cif
_cod_data_source_block           ir3
_cod_depositor_comments
'Adding full bibliography for 7062717--7062718.cif.'
_cod_database_code               7062717
_shelx_shelxl_version_number     2017/1
_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.
;
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C12(H12), C14(H14), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_olex2_date_sample_data_collection 2022-01-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.718
_oxdiff_exptl_absorpt_empirical_full_min 0.720
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.38388(2) 0.22189(2) 0.38816(2) 0.02243(6) Uani 1 1 d . . . . .
F1 F 0.3847(2) -0.0049(3) 0.52554(9) 0.0696(10) Uani 1 1 d . . . . .
F2 F 0.40766(19) -0.2799(2) 0.42692(9) 0.0495(8) Uani 1 1 d . . . . .
F3 F 0.70705(17) 0.3353(3) 0.44300(10) 0.0649(10) Uani 1 1 d . . . . .
F4 F 0.66371(17) 0.1149(3) 0.32383(9) 0.0611(9) Uani 1 1 d . . . . .
F5 F 0.4451(2) 0.6862(3) 0.29567(11) 0.0750(11) Uani 1 1 d . . . . .
F6 F 0.3241(3) 0.6846(4) 0.26670(12) 0.1119(18) Uani 1 1 d . . . . .
F7 F 0.3493(3) 0.7817(3) 0.32035(14) 0.1159(18) Uani 1 1 d . . . . .
N1 N 0.3782(2) 0.3018(3) 0.44266(10) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.3975(3) -0.1394(4) 0.47585(13) 0.0444(11) Uani 1 1 d . . . . .
N3 N 0.3991(2) 0.1330(3) 0.33581(10) 0.0256(8) Uani 1 1 d . . . . .
N4 N 0.3576(2) 0.3925(3) 0.35682(10) 0.0255(8) Uani 1 1 d . . . . .
N5 N 0.4030(2) 0.4841(3) 0.34000(10) 0.0285(9) Uani 1 1 d . . . . .
N6 N 0.2622(2) 0.5295(4) 0.32771(11) 0.0342(9) Uani 1 1 d . . . . .
N7 N 0.2465(2) 0.2291(3) 0.38069(11) 0.0273(8) Uani 1 1 d . . . . .
C1 C 0.3733(3) 0.4283(4) 0.44926(14) 0.0308(11) Uani 1 1 d . . . . .
H1 H 0.372634 0.483640 0.427828 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3693(3) 0.4794(5) 0.48610(14) 0.0400(13) Uani 1 1 d . . . . .
H2 H 0.365227 0.567274 0.489582 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3715(4) 0.3973(5) 0.51786(15) 0.0546(16) Uani 1 1 d . . . . .
H3 H 0.369182 0.428800 0.543288 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3771(4) 0.2680(5) 0.51127(15) 0.0483(14) Uani 1 1 d . . . . .
H4 H 0.378352 0.211941 0.532538 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3809(3) 0.2200(4) 0.47399(14) 0.0316(11) Uani 1 1 d . . . . .
C6 C 0.3875(3) 0.0858(4) 0.46205(13) 0.0294(11) Uani 1 1 d . . . . .
C7 C 0.3899(3) -0.0197(5) 0.48647(14) 0.0413(13) Uani 1 1 d . . . . .
C8 C 0.4012(3) -0.1558(4) 0.43794(16) 0.0360(12) Uani 1 1 d . . . . .
C9 C 0.3988(3) -0.0630(4) 0.40954(14) 0.0278(10) Uani 1 1 d . . . . .
H9 H 0.401196 -0.083995 0.383122 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3927(3) 0.0633(4) 0.42134(13) 0.0256(10) Uani 1 1 d . . . . .
C11 C 0.5111(3) 0.2268(4) 0.38954(13) 0.0246(10) Uani 1 1 d . . . . .
C12 C 0.5675(3) 0.2810(4) 0.41906(15) 0.0341(11) Uani 1 1 d . . . . .
H12 H 0.547752 0.317917 0.441255 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6529(3) 0.2789(5) 0.41471(15) 0.0388(12) Uani 1 1 d . . . . .
C14 C 0.6862(3) 0.2262(5) 0.38311(16) 0.0413(13) Uani 1 1 d . . . . .
H14 H 0.744192 0.227767 0.380830 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6300(3) 0.1706(5) 0.35476(14) 0.0350(11) Uani 1 1 d . . . . .
C16 C 0.5432(3) 0.1697(4) 0.35654(13) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.4806(3) 0.1138(4) 0.32698(13) 0.0253(10) Uani 1 1 d . . . . .
C18 C 0.4949(3) 0.0492(4) 0.29258(13) 0.0350(12) Uani 1 1 d . . . . .
H18 H 0.550344 0.036137 0.286780 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4285(3) 0.0039(4) 0.26669(13) 0.0340(11) Uani 1 1 d . . . . .
C20 C 0.3474(3) 0.0292(5) 0.27571(14) 0.0383(12) Uani 1 1 d . . . . .
H20 H 0.301231 0.004232 0.258367 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3342(3) 0.0911(4) 0.31009(14) 0.0352(12) Uani 1 1 d . . . . .
H21 H 0.278862 0.104774 0.315932 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4449(3) -0.0730(5) 0.23086(14) 0.0488(14) Uani 1 1 d . . . . .
H22A H 0.483320 -0.027150 0.215914 0.073 Uiso 1 1 calc R U . . .
H22B H 0.392376 -0.086930 0.214762 0.073 Uiso 1 1 calc R U . . .
H22C H 0.469394 -0.153794 0.239037 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1934(3) 0.1419(4) 0.39297(13) 0.0318(11) Uani 1 1 d . . . . .
H23 H 0.216190 0.067233 0.404496 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1072(3) 0.1570(5) 0.38940(14) 0.0406(13) Uani 1 1 d . . . . .
H24 H 0.072143 0.092676 0.397362 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0732(3) 0.2706(6) 0.37363(16) 0.0492(15) Uani 1 1 d . . . . .
H25 H 0.015067 0.285374 0.372129 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1264(3) 0.3603(6) 0.36033(15) 0.0506(15) Uani 1 1 d . . . . .
H26 H 0.104627 0.436209 0.349274 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2130(3) 0.3375(5) 0.36344(13) 0.0319(11) Uani 1 1 d . . . . .
C28 C 0.2757(3) 0.4220(4) 0.34906(13) 0.0291(11) Uani 1 1 d . . . . .
C29 C 0.3435(3) 0.5607(4) 0.32338(13) 0.0314(11) Uani 1 1 d . . . . .
C30 C 0.3641(3) 0.6757(5) 0.30117(15) 0.0395(12) 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'
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
_geom_angle_publ_flag
N1 Ir1 N3 174.76(13) . . ?
N1 Ir1 N4 95.10(13) . . ?
N1 Ir1 N7 87.54(13) . . ?
N3 Ir1 N4 88.78(13) . . ?
N3 Ir1 N7 96.82(14) . . ?
N4 Ir1 N7 76.45(13) . . ?
C10 Ir1 N1 80.46(15) . . ?
C10 Ir1 N3 96.13(15) . . ?
C10 Ir1 N4 171.59(15) . . ?
C10 Ir1 N7 96.14(15) . . ?
C10 Ir1 C11 89.73(16) . . ?
C11 Ir1 N1 95.95(16) . . ?
C11 Ir1 N3 79.99(16) . . ?
C11 Ir1 N4 97.86(15) . . ?
C11 Ir1 N7 173.61(15) . . ?
C1 N1 Ir1 124.2(3) . . ?
C1 N1 C5 119.0(4) . . ?
C5 N1 Ir1 116.8(3) . . ?
C8 N2 C7 114.3(4) . . ?
C17 N3 Ir1 117.0(3) . . ?
C21 N3 Ir1 124.2(3) . . ?
C21 N3 C17 118.8(4) . . ?
N5 N4 Ir1 136.7(3) . . ?
C28 N4 Ir1 115.8(3) . . ?
C28 N4 N5 107.4(3) . . ?
C29 N5 N4 102.8(3) . . ?
C28 N6 C29 99.1(4) . . ?
C23 N7 Ir1 126.6(3) . . ?
C23 N7 C27 118.3(4) . . ?
C27 N7 Ir1 115.0(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 119.5(4) . . ?
N1 C5 C6 112.4(4) . . ?
C4 C5 C6 128.1(4) . . ?
C7 C6 C5 126.6(4) . . ?
C7 C6 C10 117.1(4) . . ?
C10 C6 C5 116.3(4) . . ?
F1 C7 C6 120.0(5) . . ?
N2 C7 F1 113.4(4) . . ?
N2 C7 C6 126.5(5) . . ?
F2 C8 C9 118.7(5) . . ?
N2 C8 F2 114.2(4) . . ?
N2 C8 C9 127.1(5) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
C6 C10 Ir1 114.0(3) . . ?
C9 C10 Ir1 128.9(3) . . ?
C9 C10 C6 117.0(4) . . ?
C12 C11 Ir1 126.5(3) . . ?
C12 C11 C16 119.2(4) . . ?
C16 C11 Ir1 114.3(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
F3 C13 C12 118.3(5) . . ?
F3 C13 C14 117.9(4) . . ?
C14 C13 C12 123.8(5) . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 116.8(4) . . ?
C15 C14 H14 121.6 . . ?
F4 C15 C14 116.6(4) . . ?
F4 C15 C16 120.1(4) . . ?
C14 C15 C16 123.3(5) . . ?
C11 C16 C17 116.3(4) . . ?
C15 C16 C11 118.2(4) . . ?
C15 C16 C17 125.6(4) . . ?
N3 C17 C16 112.3(4) . . ?
N3 C17 C18 119.6(4) . . ?
C18 C17 C16 128.1(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C22 121.1(5) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C22 121.7(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
N3 C21 C20 122.2(4) . . ?
N3 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23 118.4 . . ?
N7 C23 C24 123.2(4) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(5) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
N7 C27 C26 121.1(4) . . ?
N7 C27 C28 113.8(4) . . ?
C26 C27 C28 125.1(4) . . ?
N4 C28 N6 113.5(4) . . ?
N4 C28 C27 118.6(4) . . ?
N6 C28 C27 127.9(4) . . ?
N5 C29 N6 117.1(4) . . ?
N5 C29 C30 121.9(4) . . ?
N6 C29 C30 121.0(4) . . ?
F5 C30 F7 102.9(5) . . ?
F5 C30 C29 114.2(4) . . ?
F6 C30 F5 105.2(5) . . ?
F6 C30 F7 107.2(5) . . ?
F6 C30 C29 114.5(4) . . ?
F7 C30 C29 111.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.044(3) . ?
Ir1 N3 2.045(3) . ?
Ir1 N4 2.099(3) . ?
Ir1 N7 2.168(4) . ?
Ir1 C10 2.004(4) . ?
Ir1 C11 2.012(4) . ?
F1 C7 1.349(5) . ?
F2 C8 1.358(5) . ?
F3 C13 1.359(5) . ?
F4 C15 1.358(5) . ?
F5 C30 1.320(6) . ?
F6 C30 1.279(6) . ?
F7 C30 1.320(6) . ?
N1 C1 1.346(5) . ?
N1 C5 1.364(5) . ?
N2 C7 1.312(6) . ?
N2 C8 1.308(6) . ?
N3 C17 1.370(5) . ?
N3 C21 1.354(5) . ?
N4 N5 1.358(5) . ?
N4 C28 1.334(5) . ?
N5 C29 1.321(5) . ?
N6 C28 1.345(5) . ?
N6 C29 1.351(6) . ?
N7 C23 1.336(5) . ?
N7 C27 1.360(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(7) . ?
C5 C6 1.468(6) . ?
C6 C7 1.380(6) . ?
C6 C10 1.416(6) . ?
C8 C9 1.367(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
C11 C12 1.396(6) . ?
C11 C16 1.412(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(6) . ?
C13 C14 1.361(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 C16 1.383(6) . ?
C16 C17 1.462(6) . ?
C17 C18 1.390(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(6) . ?
C19 C20 1.377(6) . ?
C19 C22 1.505(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(6) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.369(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(6) . ?
C27 C28 1.451(6) . ?
C29 C30 1.475(6) . ?
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
_geom_torsion_publ_flag
Ir1 N1 C1 C2 179.8(4) . . . . ?
Ir1 N1 C5 C4 -179.8(4) . . . . ?
Ir1 N1 C5 C6 -0.1(5) . . . . ?
Ir1 N3 C17 C16 -3.7(5) . . . . ?
Ir1 N3 C17 C18 177.4(3) . . . . ?
Ir1 N3 C21 C20 -178.4(3) . . . . ?
Ir1 N4 N5 C29 176.7(3) . . . . ?
Ir1 N4 C28 N6 -177.7(3) . . . . ?
Ir1 N4 C28 C27 1.6(5) . . . . ?
Ir1 N7 C23 C24 175.6(4) . . . . ?
Ir1 N7 C27 C26 -173.7(4) . . . . ?
Ir1 N7 C27 C28 6.8(5) . . . . ?
Ir1 C11 C12 C13 -178.3(3) . . . . ?
Ir1 C11 C16 C15 179.0(3) . . . . ?
Ir1 C11 C16 C17 -1.2(5) . . . . ?
F2 C8 C9 C10 -179.6(4) . . . . ?
F3 C13 C14 C15 -179.5(5) . . . . ?
F4 C15 C16 C11 179.0(4) . . . . ?
F4 C15 C16 C17 -0.9(7) . . . . ?
N1 C1 C2 C3 0.8(8) . . . . ?
N1 C5 C6 C7 -178.8(5) . . . . ?
N1 C5 C6 C10 2.0(6) . . . . ?
N2 C8 C9 C10 0.7(8) . . . . ?
N3 C17 C18 C19 0.3(7) . . . . ?
N4 N5 C29 N6 0.5(5) . . . . ?
N4 N5 C29 C30 -179.8(4) . . . . ?
N5 N4 C28 N6 -0.1(5) . . . . ?
N5 N4 C28 C27 179.2(4) . . . . ?
N5 C29 C30 F5 7.4(7) . . . . ?
N5 C29 C30 F6 128.8(5) . . . . ?
N5 C29 C30 F7 -109.0(6) . . . . ?
N6 C29 C30 F5 -172.9(4) . . . . ?
N6 C29 C30 F6 -51.5(7) . . . . ?
N6 C29 C30 F7 70.7(6) . . . . ?
N7 C23 C24 C25 -2.5(8) . . . . ?
N7 C27 C28 N4 -5.7(6) . . . . ?
N7 C27 C28 N6 173.5(4) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C1 N1 C5 C6 -179.2(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
C3 C4 C5 C6 179.7(5) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C4 C5 C6 C10 -178.3(5) . . . . ?
C5 N1 C1 C2 -1.2(7) . . . . ?
C5 C6 C7 F1 1.2(8) . . . . ?
C5 C6 C7 N2 -178.5(5) . . . . ?
C5 C6 C10 Ir1 -3.0(5) . . . . ?
C5 C6 C10 C9 -179.9(4) . . . . ?
C7 N2 C8 F2 -179.0(4) . . . . ?
C7 N2 C8 C9 0.7(8) . . . . ?
C7 C6 C10 Ir1 177.7(4) . . . . ?
C7 C6 C10 C9 0.8(7) . . . . ?
C8 N2 C7 F1 178.9(4) . . . . ?
C8 N2 C7 C6 -1.5(8) . . . . ?
C8 C9 C10 Ir1 -177.8(3) . . . . ?
C8 C9 C10 C6 -1.4(6) . . . . ?
C10 C6 C7 F1 -179.6(4) . . . . ?
C10 C6 C7 N2 0.7(8) . . . . ?
C11 C12 C13 F3 178.0(4) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C11 C16 C17 N3 3.2(5) . . . . ?
C11 C16 C17 C18 -178.1(4) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C12 C11 C16 C17 179.4(4) . . . . ?
C12 C13 C14 C15 -1.2(8) . . . . ?
C13 C14 C15 F4 -178.2(4) . . . . ?
C13 C14 C15 C16 2.0(8) . . . . ?
C14 C15 C16 C11 -1.2(7) . . . . ?
C14 C15 C16 C17 179.0(5) . . . . ?
C15 C16 C17 N3 -177.0(4) . . . . ?
C15 C16 C17 C18 1.7(8) . . . . ?
C16 C11 C12 C13 1.1(7) . . . . ?
C16 C17 C18 C19 -178.4(4) . . . . ?
C17 N3 C21 C20 0.6(7) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C17 C18 C19 C22 -176.2(4) . . . . ?
C18 C19 C20 C21 -3.3(7) . . . . ?
C19 C20 C21 N3 2.0(7) . . . . ?
C21 N3 C17 C16 177.2(4) . . . . ?
C21 N3 C17 C18 -1.7(6) . . . . ?
C22 C19 C20 C21 175.0(4) . . . . ?
C23 N7 C27 C26 3.1(7) . . . . ?
C23 N7 C27 C28 -176.4(4) . . . . ?
C23 C24 C25 C26 3.4(8) . . . . ?
C24 C25 C26 C27 -1.1(8) . . . . ?
C25 C26 C27 N7 -2.2(8) . . . . ?
C25 C26 C27 C28 177.3(5) . . . . ?
C26 C27 C28 N4 174.8(5) . . . . ?
C26 C27 C28 N6 -6.0(8) . . . . ?
C27 N7 C23 C24 -0.7(7) . . . . ?
C28 N4 N5 C29 -0.2(5) . . . . ?
C28 N6 C29 N5 -0.5(6) . . . . ?
C28 N6 C29 C30 179.8(4) . . . . ?
C29 N6 C28 N4 0.3(5) . . . . ?
C29 N6 C28 C27 -178.9(5) . . . . ?
