#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:07:35 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/91/7059190.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_7059190
loop_
_publ_author_name
'Lu, Jun-Jian'
'Liang, Xiao'
'Luo, Xu-Feng'
'Wu, Zheng-Guang'
'Zheng, You-Xuan'
_publ_section_title
;
 Efficient blue, green and red iridium(iii) complexes with
 noncovalently-linked pyrazole/pyrazolide rings for organic light-emitting
 diodes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              530
_journal_page_last               536
_journal_paper_doi               10.1039/C9NJ05218F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H19 F4 Ir N6'
_chemical_formula_sum            'C28 H19 F4 Ir N6'
_chemical_formula_weight         707.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-06
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.10.03 svn.r3666 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.849(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.558(2)
_cell_length_b                   13.064(2)
_cell_length_c                   15.875(3)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.28
_cell_volume                     2539.2(7)
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.653
_diffrn_reflns_theta_min         1.877
_exptl_absorpt_coefficient_mu    5.318
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0347
_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)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4275
_reflns_number_total             5891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05218f2.cif
_cod_data_source_block           20181219zyx_lu01_0m_a
_cod_depositor_comments          'Adding full bibliography for 7059190.cif.'
_cod_original_cell_volume        2539.3(7)
_cod_database_code               7059190
_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   0.646
_shelx_estimated_absorpt_t_min   0.503
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.5853(4) -0.3592(3) -0.7508(3) 0.0369(11) Uani 1 1 d . . . .
C2 C -0.6531(4) -0.2994(4) -0.7121(4) 0.0468(13) Uani 1 1 d . . . .
H2 H -0.626029 -0.242068 -0.679627 0.056 Uiso 1 1 calc R U . .
C3 C -0.7606(4) -0.3270(4) -0.7230(4) 0.0577(15) Uani 1 1 d . . . .
C4 C -0.8055(4) -0.4123(4) -0.7672(4) 0.0572(16) Uani 1 1 d . . . .
H4 H -0.878146 -0.430401 -0.771338 0.069 Uiso 1 1 calc R U . .
C5 C -0.7379(4) -0.4688(4) -0.8047(4) 0.0469(13) Uani 1 1 d . . . .
C6 C -0.6290(4) -0.4456(3) -0.8000(3) 0.0391(12) Uani 1 1 d . . . .
C7 C -0.5554(4) -0.5014(3) -0.8422(3) 0.0397(12) Uani 1 1 d . . . .
C8 C -0.5796(5) -0.5836(4) -0.8984(4) 0.0531(14) Uani 1 1 d . . . .
H8 H -0.650288 -0.609562 -0.912313 0.064 Uiso 1 1 calc R U . .
C9 C -0.5002(6) -0.6265(4) -0.9334(4) 0.0626(17) Uani 1 1 d . . . .
H9 H -0.516916 -0.681539 -0.971187 0.075 Uiso 1 1 calc R U . .
C10 C -0.3952(5) -0.5885(4) -0.9127(4) 0.0622(17) Uani 1 1 d . . . .
H10 H -0.340058 -0.618112 -0.935114 0.075 Uiso 1 1 calc R U . .
C11 C -0.3743(4) -0.5062(4) -0.8586(4) 0.0523(14) Uani 1 1 d . . . .
H11 H -0.304252 -0.478771 -0.845840 0.063 Uiso 1 1 calc R U . .
C12 C -0.3978(4) -0.4210(4) -0.6309(4) 0.0433(13) Uani 1 1 d . . . .
C13 C -0.3916(4) -0.5275(4) -0.6222(4) 0.0497(13) Uani 1 1 d . . . .
H13 H -0.400185 -0.569364 -0.670636 0.060 Uiso 1 1 calc R U . .
C14 C -0.3727(5) -0.5691(5) -0.5411(5) 0.0685(18) Uani 1 1 d . . . .
C15 C -0.3553(5) -0.5138(5) -0.4671(4) 0.0681(18) Uani 1 1 d . . . .
H15 H -0.340834 -0.544910 -0.413067 0.082 Uiso 1 1 calc R U . .
C16 C -0.3602(5) -0.4104(5) -0.4763(4) 0.0586(16) Uani 1 1 d . . . .
C17 C -0.3804(4) -0.3613(4) -0.5549(3) 0.0437(13) Uani 1 1 d . . . .
C18 C -0.3878(4) -0.2503(4) -0.5688(3) 0.0453(13) Uani 1 1 d . . . .
C19 C -0.3787(5) -0.1742(5) -0.5069(4) 0.0661(17) Uani 1 1 d . . . .
H19 H -0.366766 -0.192076 -0.448855 0.079 Uiso 1 1 calc R U . .
C20 C -0.3871(5) -0.0721(5) -0.5301(5) 0.0682(18) Uani 1 1 d . . . .
H20 H -0.380652 -0.021442 -0.488143 0.082 Uiso 1 1 calc R U . .
C21 C -0.4051(4) -0.0464(4) -0.6158(4) 0.0599(16) Uani 1 1 d . . . .
H21 H -0.411571 0.021813 -0.632808 0.072 Uiso 1 1 calc R U . .
C22 C -0.4134(4) -0.1227(4) -0.6757(4) 0.0494(14) Uani 1 1 d . . . .
H22 H -0.424183 -0.104979 -0.733741 0.059 Uiso 1 1 calc R U . .
C23 C -0.4215(5) -0.1319(4) -0.9456(4) 0.0600(17) Uani 1 1 d . . . .
H23 H -0.384357 -0.093133 -0.978948 0.072 Uiso 1 1 calc R U . .
C24 C -0.5298(6) -0.1283(4) -0.9514(4) 0.0655(18) Uani 1 1 d . . . .
H24 H -0.580611 -0.087819 -0.988404 0.079 Uiso 1 1 calc R U . .
C25 C -0.5498(5) -0.1966(4) -0.8913(4) 0.0552(15) Uani 1 1 d . . . .
H25 H -0.617960 -0.210153 -0.880018 0.066 Uiso 1 1 calc R U . .
C26 C -0.1698(4) -0.3844(4) -0.6800(4) 0.0558(15) Uani 1 1 d . . . .
H26 H -0.179552 -0.430178 -0.637529 0.067 Uiso 1 1 calc R U . .
C27 C -0.0707(4) -0.3593(4) -0.6960(4) 0.0602(17) Uani 1 1 d . . . .
H27 H -0.002362 -0.382983 -0.667314 0.072 Uiso 1 1 calc R U . .
C28 C -0.0934(4) -0.2930(4) -0.7623(4) 0.0574(16) Uani 1 1 d . . . .
H28 H -0.042291 -0.262011 -0.788384 0.069 Uiso 1 1 calc R U . .
F1 F -0.8261(3) -0.2694(3) -0.6845(3) 0.0965(14) Uani 1 1 d . . . .
F2 F -0.7836(2) -0.5539(2) -0.8483(2) 0.0719(10) Uani 1 1 d . . . .
F3 F -0.3682(4) -0.6734(2) -0.5343(3) 0.0975(14) Uani 1 1 d . . . .
F4 F -0.3446(4) -0.3536(3) -0.4020(2) 0.0921(13) Uani 1 1 d . . . .
Ir01 Ir -0.42392(2) -0.33998(2) -0.74161(2) 0.03437(7) Uani 1 1 d . . . .
N1 N -0.4554(3) -0.2410(3) -0.8512(3) 0.0425(10) Uani 1 1 d . . . .
N2 N -0.3744(4) -0.1996(3) -0.8847(3) 0.0520(12) Uani 1 1 d . . . .
N3 N -0.4513(3) -0.4632(3) -0.8229(3) 0.0399(10) Uani 1 1 d . . . .
N4 N -0.4067(3) -0.2229(3) -0.6542(3) 0.0411(10) Uani 1 1 d . . . .
N5 N -0.2012(3) -0.2789(3) -0.7845(3) 0.0472(11) Uani 1 1 d . . . .
H5 H -0.259(4) -0.241(4) -0.833(3) 0.057 Uiso 1 1 d . U A 1
N6 N -0.2505(3) -0.3352(3) -0.7327(3) 0.0416(10) 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_publ_flag
C2 C1 C6 119.4(4) ?
C2 C1 Ir01 127.0(4) ?
C6 C1 Ir01 113.6(3) ?
C1 C2 H2 120.7 ?
C3 C2 C1 118.6(5) ?
C3 C2 H2 120.7 ?
C4 C3 C2 124.1(5) ?
F1 C3 C2 118.4(5) ?
F1 C3 C4 117.4(5) ?
C3 C4 H4 121.9 ?
C5 C4 C3 116.1(5) ?
C5 C4 H4 121.9 ?
C4 C5 C6 124.2(5) ?
C4 C5 F2 115.5(5) ?
F2 C5 C6 120.2(5) ?
C1 C6 C7 116.6(4) ?
C5 C6 C1 117.5(5) ?
C5 C6 C7 125.9(4) ?
C8 C7 C6 127.9(5) ?
N3 C7 C6 112.8(4) ?
N3 C7 C8 119.3(5) ?
C7 C8 H8 119.9 ?
C9 C8 C7 120.3(5) ?
C9 C8 H8 119.9 ?
C8 C9 H9 120.0 ?
C8 C9 C10 120.1(6) ?
C10 C9 H9 120.0 ?
C9 C10 H10 120.9 ?
C11 C10 C9 118.2(6) ?
C11 C10 H10 120.9 ?
C10 C11 H11 118.7 ?
N3 C11 C10 122.6(5) ?
N3 C11 H11 118.7 ?
C13 C12 C17 118.0(5) ?
C13 C12 Ir01 127.1(4) ?
C17 C12 Ir01 114.8(3) ?
C12 C13 H13 120.6 ?
C14 C13 C12 118.8(6) ?
C14 C13 H13 120.6 ?
C15 C14 C13 124.4(6) ?
C15 C14 F3 117.9(6) ?
F3 C14 C13 117.7(7) ?
C14 C15 H15 121.9 ?
C14 C15 C16 116.2(6) ?
C16 C15 H15 121.9 ?
C15 C16 C17 123.8(6) ?
C15 C16 F4 116.8(6) ?
F4 C16 C17 119.4(5) ?
C12 C17 C18 115.1(5) ?
C16 C17 C12 118.7(5) ?
C16 C17 C18 126.2(5) ?
C19 C18 C17 127.6(5) ?
N4 C18 C17 113.5(5) ?
N4 C18 C19 118.8(5) ?
C18 C19 H19 119.5 ?
C20 C19 C18 121.0(6) ?
C20 C19 H19 119.5 ?
C19 C20 H20 120.4 ?
C21 C20 C19 119.2(6) ?
C21 C20 H20 120.4 ?
C20 C21 H21 120.6 ?
C22 C21 C20 118.9(6) ?
C22 C21 H21 120.6 ?
C21 C22 H22 118.7 ?
N4 C22 C21 122.7(6) ?
N4 C22 H22 118.7 ?
C24 C23 H23 124.8 ?
C24 C23 N2 110.4(5) ?
N2 C23 H23 124.8 ?
C23 C24 H24 127.2 ?
C23 C24 C25 105.6(5) ?
C25 C24 H24 127.2 ?
C24 C25 H25 125.3 ?
N1 C25 C24 109.4(6) ?
N1 C25 H25 125.3 ?
C27 C26 H26 124.2 ?
N6 C26 H26 124.2 ?
N6 C26 C27 111.5(5) ?
C26 C27 H27 127.6 ?
C28 C27 C26 104.9(5) ?
C28 C27 H27 127.6 ?
C27 C28 H28 125.6 ?
N5 C28 C27 108.8(5) ?
N5 C28 H28 125.6 ?
C1 Ir01 C12 87.94(18) y
C1 Ir01 N1 90.88(17) y
C1 Ir01 N3 80.26(17) y
C1 Ir01 N4 95.47(17) y
C1 Ir01 N6 174.50(16) y
C12 Ir01 N1 174.02(18) y
C12 Ir01 N3 96.25(19) y
C12 Ir01 N4 80.15(19) y
C12 Ir01 N6 89.53(17) y
N1 Ir01 N6 92.14(15) y
N3 Ir01 N1 89.31(15) y
N3 Ir01 N4 174.56(16) y
N3 Ir01 N6 95.17(15) y
N4 Ir01 N1 94.14(16) y
N4 Ir01 N6 88.90(15) y
C25 N1 Ir01 129.2(4) ?
C25 N1 N2 107.4(4) ?
N2 N1 Ir01 122.8(3) ?
C23 N2 N1 107.2(5) ?
C7 N3 Ir01 116.6(3) ?
C11 N3 C7 119.5(4) ?
C11 N3 Ir01 123.9(3) ?
C18 N4 Ir01 116.4(3) ?
C22 N4 C18 119.4(5) ?
C22 N4 Ir01 124.2(4) ?
C28 N5 H5 138(3) ?
C28 N5 N6 109.9(5) ?
N6 N5 H5 112(3) ?
C26 N6 Ir01 130.3(4) ?
C26 N6 N5 104.9(4) ?
N5 N6 Ir01 124.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.395(7) ?
C1 C6 1.412(6) ?
C1 Ir01 2.015(4) y
C2 H2 0.9300 ?
C2 C3 1.370(7) ?
C3 C4 1.369(7) ?
C3 F1 1.356(6) ?
C4 H4 0.9300 ?
C4 C5 1.359(7) ?
C5 C6 1.387(6) ?
C5 F2 1.366(5) ?
C6 C7 1.453(7) ?
C7 C8 1.385(7) ?
C7 N3 1.368(6) ?
C8 H8 0.9300 ?
C8 C9 1.366(8) ?
C9 H9 0.9300 ?
C9 C10 1.378(8) ?
C10 H10 0.9300 ?
C10 C11 1.365(7) ?
C11 H11 0.9300 ?
C11 N3 1.348(6) ?
C12 C13 1.399(6) ?
C12 C17 1.413(7) ?
C12 Ir01 2.015(5) y
C13 H13 0.9300 ?
C13 C14 1.369(8) ?
C14 C15 1.354(9) ?
C14 F3 1.367(6) ?
C15 H15 0.9300 ?
C15 C16 1.359(8) ?
C16 C17 1.374(7) ?
C16 F4 1.370(7) ?
C17 C18 1.467(7) ?
C18 C19 1.384(7) ?
C18 N4 1.371(6) ?
C19 H19 0.9300 ?
C19 C20 1.382(8) ?
C20 H20 0.9300 ?
C20 C21 1.369(8) ?
C21 H21 0.9300 ?
C21 C22 1.367(7) ?
C22 H22 0.9300 ?
C22 N4 1.350(6) ?
C23 H23 0.9300 ?
C23 C24 1.343(8) ?
C23 N2 1.345(6) ?
C24 H24 0.9300 ?
C24 C25 1.369(8) ?
C25 H25 0.9300 ?
C25 N1 1.346(6) ?
C26 H26 0.9300 ?
C26 C27 1.364(8) ?
C26 N6 1.328(6) ?
C27 H27 0.9300 ?
C27 C28 1.344(8) ?
C28 H28 0.9300 ?
C28 N5 1.334(6) ?
Ir01 N1 2.132(4) y
Ir01 N3 2.044(4) y
Ir01 N4 2.045(4) y
Ir01 N6 2.152(4) y
N1 N2 1.361(6) ?
N5 H5 1.06(5) ?
N5 N6 1.351(5) ?
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_publ_flag
C8 H8 F2 0.93 2.26 2.872(7) 122.5 yes
C19 H19 F4 0.93 2.23 2.852(7) 123.2 yes
N5 H5 N2 1.06(5) 1.60(5) 2.608(6) 159(5) yes
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
C1 C2 C3 C4 2.4(9)
C1 C2 C3 F1 179.3(5)
C1 C6 C7 C8 -175.1(5)
C1 C6 C7 N3 3.4(6)
C2 C1 C6 C5 -2.3(7)
C2 C1 C6 C7 176.9(4)
C2 C3 C4 C5 -2.7(9)
C3 C4 C5 C6 0.4(9)
C3 C4 C5 F2 179.7(5)
C4 C5 C6 C1 2.0(8)
C4 C5 C6 C7 -177.1(5)
C5 C6 C7 C8 4.0(8)
C5 C6 C7 N3 -177.4(4)
C6 C1 C2 C3 0.2(8)
C6 C7 C8 C9 179.1(5)
C6 C7 N3 C11 -178.9(4)
C6 C7 N3 Ir01 0.0(5)
C7 C8 C9 C10 0.2(9)
C8 C7 N3 C11 -0.2(7)
C8 C7 N3 Ir01 178.7(4)
C8 C9 C10 C11 -1.5(9)
C9 C10 C11 N3 2.0(9)
C10 C11 N3 C7 -1.2(8)
C10 C11 N3 Ir01 -180.0(4)
C12 C13 C14 C15 -2.5(9)
C12 C13 C14 F3 179.3(5)
C12 C17 C18 C19 177.3(5)
C12 C17 C18 N4 -2.3(6)
C13 C12 C17 C16 -1.1(7)
C13 C12 C17 C18 179.9(4)
C13 C14 C15 C16 1.7(10)
C14 C15 C16 C17 -0.6(10)
C14 C15 C16 F4 178.9(5)
C15 C16 C17 C12 0.4(9)
C15 C16 C17 C18 179.2(5)
C16 C17 C18 C19 -1.6(9)
C16 C17 C18 N4 178.8(5)
C17 C12 C13 C14 2.1(8)
C17 C18 C19 C20 179.7(5)
C17 C18 N4 C22 -178.9(4)
C17 C18 N4 Ir01 1.6(5)
C18 C19 C20 C21 0.2(10)
C19 C18 N4 C22 1.5(7)
C19 C18 N4 Ir01 -178.1(4)
C19 C20 C21 C22 -0.5(9)
C20 C21 C22 N4 1.3(9)
C21 C22 N4 C18 -1.8(7)
C21 C22 N4 Ir01 177.7(4)
C23 C24 C25 N1 -0.7(7)
C24 C23 N2 N1 0.5(6)
C24 C25 N1 Ir01 171.8(4)
C24 C25 N1 N2 1.0(6)
C25 N1 N2 C23 -1.0(6)
C26 C27 C28 N5 0.2(7)
C27 C26 N6 Ir01 -180.0(4)
C27 C26 N6 N5 1.1(6)
C27 C28 N5 N6 0.4(6)
C28 N5 N6 C26 -0.9(6)
C28 N5 N6 Ir01 -179.9(3)
F1 C3 C4 C5 -179.7(5)
F2 C5 C6 C1 -177.3(4)
F2 C5 C6 C7 3.6(8)
F3 C14 C15 C16 179.8(5)
F4 C16 C17 C12 -179.2(5)
F4 C16 C17 C18 -0.3(9)
Ir01 C1 C2 C3 -177.3(4)
Ir01 C1 C6 C5 175.6(4)
Ir01 C1 C6 C7 -5.2(5)
Ir01 C12 C13 C14 179.7(4)
Ir01 C12 C17 C16 -179.0(4)
Ir01 C12 C17 C18 2.0(6)
Ir01 N1 N2 C23 -172.5(3)
N2 C23 C24 C25 0.1(7)
N3 C7 C8 C9 0.6(8)
N4 C18 C19 C20 -0.7(9)
N6 C26 C27 C28 -0.9(7)
