data_1_a_sq
_audit_creation_date               2023-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C44 H30 Ir N4, F6 P'
_chemical_formula_sum              'C44 H30 F6 Ir N4 P'
_chemical_formula_weight           951.89
_chemical_absolute_configuration   AD
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0137 0.0067 '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' 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir' 'Ir' -5.7005 5.2682
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             33
_space_group_name_H-M_alt          'P n a 21'
_space_group_name_Hall             'P 2c -2n'
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'

_cell_length_a                     21.380(4)
_cell_length_b                     7.919(2)
_cell_length_c                     23.029(5)
_cell_angle_alpha                  90.0000(10)
_cell_angle_beta                   90.0000(10)
_cell_angle_gamma                  90.0000(10)
_cell_volume                       3899.0(15)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9711
_cell_measurement_temperature      150.00
_cell_measurement_theta_max        57.144
_cell_measurement_theta_min        5.148
_shelx_estimated_absorpt_T_max     0.634
_shelx_estimated_absorpt_T_min     0.501
_exptl_absorpt_coefficient_mu      5.016
_exptl_absorpt_correction_T_max    0.7512
_exptl_absorpt_correction_T_min    0.6172
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.8216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.622
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1872
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0501
_diffrn_reflns_av_unetI/netI       0.0433
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         26
_diffrn_reflns_limit_h_min         -26
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              43189
_diffrn_reflns_point_group_measured_fraction_full  0.957
_diffrn_reflns_point_group_measured_fraction_max  0.948
_diffrn_reflns_theta_full          53.594
_diffrn_reflns_theta_max           57.032
_diffrn_reflns_theta_min           3.597
_diffrn_ambient_temperature        150.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     ?
_diffrn_source_current             2.85
_diffrn_source_power               0.199101
_diffrn_source_voltage             69.86
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.854
_reflns_Friedel_fraction_full      0.912
_reflns_Friedel_fraction_max       0.896
_reflns_number_gt                  6775
_reflns_number_total               7572
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.144
_refine_diff_density_min           -0.927
_refine_diff_density_rms           0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 2829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.010(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       505
_refine_ls_number_reflns           7572
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0341
_refine_ls_R_factor_gt             0.0261
_refine_ls_restrained_S_all        1.084
_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)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0581
_refine_ls_wR_factor_ref           0.0609
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C19(H19), C1(H1), C18(H18), C43(H43), C8(H8), C15(H15),
 C40(H40), C31(H31), C17(H17), C4(H4), C11(H11), C42(H42), C41(H41), C3(H3),
 C2(H2), C14(H14), C34(H34), C23(H23), C35(H35), C16(H16), C30(H30), C28(H28),
 C29(H29), C25(H25), C26(H26), C24(H24), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Ir01 Ir 0.75643(2) 1.02843(2) 0.48096(3) 0.01781(7) Uani 1 1 d . . . . .
 P1 P 0.56458(7) 1.14328(18) 0.31947(7) 0.0259(3) Uani 1 1 d . . . . .
 C10 C 0.8586(3) 1.3893(9) 0.3418(3) 0.0274(16) Uani 1 1 d . . . . .
 H10 H 0.881293 1.460085 0.316017 0.033 Uiso 1 1 calc R U . . .
 N3 N 0.7152(2) 0.8568(6) 0.54659(19) 0.0180(10) Uani 1 1 d . . . . .
 F2 F 0.53337(16) 1.2466(5) 0.37211(16) 0.0447(9) Uani 1 1 d . . . . .
 F1 F 0.49692(15) 1.0889(5) 0.29686(16) 0.0398(8) Uani 1 1 d . . . . .
 C9 C 0.8002(3) 1.4381(8) 0.3621(3) 0.0283(15) Uani 1 1 d . . . . .
 H9 H 0.781582 1.538864 0.347945 0.034 Uiso 1 1 calc R U . . .
 N2 N 0.6849(2) 1.1829(6) 0.50799(19) 0.0217(10) Uani 1 1 d . . . . .
 C19 C 0.6140(3) 0.6488(7) 0.4459(2) 0.0245(12) Uani 1 1 d . . . . .
 H19 H 0.586020 0.593826 0.471792 0.029 Uiso 1 1 calc R U . . .
 C13 C 0.6579(2) 0.6852(6) 0.3513(2) 0.0215(11) Uani 1 1 d . . . . .
 C1 C 0.8451(2) 0.7318(6) 0.4751(3) 0.0283(12) Uani 1 1 d . . . . .
 H1 H 0.816997 0.679099 0.501482 0.034 Uiso 1 1 calc R U . . .
 C7 C 0.7928(3) 1.1882(8) 0.4224(2) 0.0189(13) Uani 1 1 d . . . . .
 C18 C 0.6166(2) 0.6028(7) 0.3892(2) 0.0246(12) Uani 1 1 d . . . . .
 H18 H 0.590468 0.514740 0.375208 0.030 Uiso 1 1 calc R U . . .
 C43 C 0.6255(2) 1.1773(6) 0.4883(3) 0.0216(12) Uani 1 1 d . . . . .
 H43 H 0.616607 1.114208 0.454228 0.026 Uiso 1 1 calc R U . . .
 F5 F 0.56183(19) 1.3103(5) 0.28039(18) 0.0518(10) Uani 1 1 d . . . . .
 F4 F 0.63197(15) 1.1986(4) 0.34270(16) 0.0375(8) Uani 1 1 d . . . . .
 C33 C 0.8045(3) 1.1780(8) 0.5366(3) 0.0224(15) Uani 1 1 d . . . . .
 C8 C 0.7689(3) 1.3413(9) 0.4028(3) 0.0229(15) Uani 1 1 d . . . . .
 H8 H 0.730071 1.380428 0.417729 0.027 Uiso 1 1 calc R U . . .
 C5 C 0.8729(2) 0.9690(7) 0.4187(2) 0.0219(12) Uani 1 1 d . . . . .
 C12 C 0.6964(3) 0.8173(6) 0.3739(2) 0.0212(11) Uani 1 1 d . . . . .
 C15 C 0.7021(3) 0.7243(8) 0.2558(3) 0.0272(15) Uani 1 1 d . . . . .
 H15 H 0.704249 0.694581 0.215906 0.033 Uiso 1 1 calc R U . . .
 C40 C 0.6506(3) 1.3648(7) 0.5845(3) 0.0328(14) Uani 1 1 d . . . . .
 H40 H 0.659690 1.429774 0.618081 0.039 Uiso 1 1 calc R U . . .
 C31 C 0.7951(3) 0.8630(7) 0.6210(2) 0.0247(12) Uani 1 1 d . . . . .
 H31 H 0.825257 0.895559 0.592825 0.030 Uiso 1 1 calc R U . . .
 C17 C 0.7366(2) 0.9028(8) 0.3356(3) 0.0208(13) Uani 1 1 d . . . . .
 H17 H 0.761841 0.992993 0.349361 0.025 Uiso 1 1 calc R U . . .
 C4 C 0.9271(3) 0.8876(8) 0.4012(3) 0.0329(14) Uani 1 1 d . . . . .
 H4 H 0.955968 0.944138 0.376597 0.040 Uiso 1 1 calc R U . . .
 C11 C 0.8834(3) 1.2374(8) 0.3595(3) 0.0256(13) Uani 1 1 d . . . . .
 H11 H 0.922317 1.200382 0.344247 0.031 Uiso 1 1 calc R U . . .
 C42 C 0.5776(3) 1.2598(7) 0.5159(3) 0.0308(14) Uani 1 1 d . . . . .
 H42 H 0.536202 1.253227 0.501072 0.037 Uiso 1 1 calc R U . . .
 C41 C 0.5899(3) 1.3527(7) 0.5656(3) 0.0342(15) Uani 1 1 d . . . . .
 H41 H 0.557063 1.407003 0.586150 0.041 Uiso 1 1 calc R U . . .
 C3 C 0.9394(3) 0.7249(8) 0.4194(3) 0.0353(15) Uani 1 1 d . . . . .
 H3 H 0.976077 0.668319 0.406627 0.042 Uiso 1 1 calc R U . . .
 C39 C 0.6991(3) 1.2833(7) 0.5552(2) 0.0241(12) Uani 1 1 d . . . . .
 C6 C 0.8513(3) 1.1369(7) 0.3998(2) 0.0233(13) Uani 1 1 d . . . . .
 C2 C 0.8982(3) 0.6450(8) 0.4563(3) 0.0356(15) Uani 1 1 d . . . . .
 H2 H 0.905821 0.532479 0.468769 0.043 Uiso 1 1 calc R U . . .
 C32 C 0.7313(3) 0.8436(8) 0.6055(3) 0.0217(13) Uani 1 1 d . . . . .
 C14 C 0.6633(3) 0.6405(7) 0.2918(2) 0.0251(12) Uani 1 1 d . . . . .
 H14 H 0.638997 0.549601 0.277122 0.030 Uiso 1 1 calc R U . . .
 F6 F 0.59617(18) 1.0417(5) 0.26775(18) 0.0492(10) Uani 1 1 d . . . . .
 N018 N 0.6944(2) 0.8591(6) 0.43167(19) 0.0187(10) Uani 1 1 d . . . . .
 N1 N 0.83312(19) 0.8909(6) 0.45613(18) 0.0213(10) Uani 1 1 d . . . . .
 C21 C 0.6583(3) 0.8127(6) 0.5297(2) 0.0197(11) Uani 1 1 d . . . . .
 C27 C 0.6212(3) 0.7948(7) 0.6301(2) 0.0250(12) Uani 1 1 d . . . . .
 F3 F 0.56661(19) 0.9792(5) 0.3594(2) 0.0504(11) Uani 1 1 d . . . . .
 C34 C 0.8681(3) 1.1913(8) 0.5453(3) 0.0300(14) Uani 1 1 d . . . . .
 H34 H 0.895250 1.121747 0.523045 0.036 Uiso 1 1 calc R U . . .
 C23 C 0.5440(3) 0.7983(7) 0.5518(3) 0.0276(13) Uani 1 1 d . . . . .
 H23 H 0.534223 0.801640 0.511549 0.033 Uiso 1 1 calc R U . . .
 C35 C 0.8943(3) 1.3030(9) 0.5855(3) 0.0382(17) Uani 1 1 d . . . . .
 H35 H 0.938322 1.309363 0.590362 0.046 Uiso 1 1 calc R U . . .
 C16 C 0.7394(3) 0.8557(8) 0.2777(3) 0.0273(14) Uani 1 1 d . . . . .
 H16 H 0.767073 0.913544 0.252302 0.033 Uiso 1 1 calc R U . . .
 C38 C 0.7652(3) 1.2893(9) 0.5696(3) 0.0262(16) Uani 1 1 d . . . . .
 C30 C 0.7687(3) 0.7886(8) 0.7193(3) 0.0309(14) Uani 1 1 d . . . . .
 H30 H 0.781918 0.766903 0.757997 0.037 Uiso 1 1 calc R U . . .
 C20 C 0.6537(2) 0.7800(7) 0.4661(2) 0.0190(13) Uani 1 1 d . . . . .
 C28 C 0.7070(3) 0.7754(8) 0.7053(3) 0.0280(15) Uani 1 1 d . . . . .
 H28 H 0.677517 0.747855 0.734655 0.034 Uiso 1 1 calc R U . . .
 C22 C 0.6072(3) 0.7974(7) 0.5695(2) 0.0228(12) Uani 1 1 d . . . . .
 C29 C 0.8123(3) 0.8337(7) 0.6775(3) 0.0286(13) Uani 1 1 d . . . . .
 H29 H 0.855034 0.844403 0.688178 0.034 Uiso 1 1 calc R U . . .
 C44 C 0.6859(3) 0.8020(7) 0.6477(2) 0.0245(12) Uani 1 1 d . . . . .
 C25 C 0.5098(3) 0.7889(9) 0.6511(3) 0.0446(17) Uani 1 1 d . . . . .
 H25 H 0.476710 0.784952 0.678563 0.054 Uiso 1 1 calc R U . . .
 C26 C 0.5709(3) 0.7890(8) 0.6696(3) 0.0395(16) Uani 1 1 d . . . . .
 H26 H 0.579466 0.785089 0.710048 0.047 Uiso 1 1 calc R U . . .
 C24 C 0.4967(3) 0.7946(8) 0.5915(3) 0.0360(15) Uani 1 1 d . . . . .
 H24 H 0.454443 0.795971 0.578612 0.043 Uiso 1 1 calc R U . . .
 C36 C 0.8539(4) 1.4068(9) 0.6188(3) 0.037(2) Uani 1 1 d . . . . .
 H36 H 0.870854 1.480131 0.647378 0.045 Uiso 1 1 calc R U . . .
 C37 C 0.7915(4) 1.4018(8) 0.6100(3) 0.0343(17) Uani 1 1 d . . . . .
 H37 H 0.764957 1.475266 0.631391 0.041 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Ir01 N3 2.215(4) . ?
 Ir01 N2 2.055(4) . ?
 Ir01 C7 2.006(6) . ?
 Ir01 C33 2.025(6) . ?
 Ir01 N018 2.201(5) . ?
 Ir01 N1 2.050(4) . ?
 P1 F2 1.607(4) . ?
 P1 F1 1.596(4) . ?
 P1 F5 1.601(4) . ?
 P1 F4 1.598(4) . ?
 P1 F6 1.588(4) . ?
 P1 F3 1.593(4) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.389(9) . ?
 C10 C11 1.375(9) . ?
 N3 C32 1.404(8) . ?
 N3 C21 1.324(7) . ?
 C9 H9 0.9500 . ?
 C9 C8 1.383(9) . ?
 N2 C43 1.349(6) . ?
 N2 C39 1.382(7) . ?
 C19 H19 0.9500 . ?
 C19 C18 1.357(8) . ?
 C19 C20 1.420(7) . ?
 C13 C18 1.404(8) . ?
 C13 C12 1.429(7) . ?
 C13 C14 1.418(8) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.397(8) . ?
 C1 N1 1.358(7) . ?
 C7 C8 1.391(9) . ?
 C7 C6 1.414(8) . ?
 C18 H18 0.9500 . ?
 C43 H43 0.9500 . ?
 C43 C42 1.371(7) . ?
 C33 C34 1.380(9) . ?
 C33 C38 1.434(10) . ?
 C8 H8 0.9500 . ?
 C5 C4 1.387(7) . ?
 C5 C6 1.474(8) . ?
 C5 N1 1.359(7) . ?
 C12 C17 1.406(8) . ?
 C12 N018 1.372(7) . ?
 C15 H15 0.9500 . ?
 C15 C14 1.348(9) . ?
 C15 C16 1.405(9) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.370(9) . ?
 C40 C39 1.395(8) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.418(9) . ?
 C31 C29 1.372(8) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.385(9) . ?
 C4 H4 0.9500 . ?
 C4 C3 1.381(9) . ?
 C11 H11 0.9500 . ?
 C11 C6 1.402(8) . ?
 C42 H42 0.9500 . ?
 C42 C41 1.386(9) . ?
 C41 H41 0.9500 . ?
 C3 H3 0.9500 . ?
 C3 C2 1.377(9) . ?
 C39 C38 1.453(9) . ?
 C2 H2 0.9500 . ?
 C32 C44 1.412(8) . ?
 C14 H14 0.9500 . ?
 N018 C20 1.334(7) . ?
 C21 C20 1.491(8) . ?
 C21 C22 1.431(8) . ?
 C27 C22 1.429(8) . ?
 C27 C44 1.442(8) . ?
 C27 C26 1.409(8) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.397(9) . ?
 C23 H23 0.9500 . ?
 C23 C22 1.413(7) . ?
 C23 C24 1.363(8) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.417(10) . ?
 C16 H16 0.9500 . ?
 C38 C37 1.404(10) . ?
 C30 H30 0.9500 . ?
 C30 C28 1.362(9) . ?
 C30 C29 1.388(9) . ?
 C28 H28 0.9500 . ?
 C28 C44 1.416(8) . ?
 C29 H29 0.9500 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.373(9) . ?
 C25 C24 1.403(10) . ?
 C26 H26 0.9500 . ?
 C24 H24 0.9500 . ?
 C36 H36 0.9500 . ?
 C36 C37 1.351(11) . ?
 C37 H37 0.9500 . ?

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
 N2 Ir01 N3 82.09(17) . . ?
 N2 Ir01 N018 94.04(17) . . ?
 C7 Ir01 N3 178.7(2) . . ?
 C7 Ir01 N2 96.7(2) . . ?
 C7 Ir01 C33 82.01(19) . . ?
 C7 Ir01 N018 105.7(2) . . ?
 C7 Ir01 N1 80.6(2) . . ?
 C33 Ir01 N3 97.4(2) . . ?
 C33 Ir01 N2 80.6(2) . . ?
 C33 Ir01 N018 171.2(2) . . ?
 C33 Ir01 N1 94.7(2) . . ?
 N018 Ir01 N3 74.84(18) . . ?
 N1 Ir01 N3 100.52(17) . . ?
 N1 Ir01 N2 174.95(17) . . ?
 N1 Ir01 N018 90.82(16) . . ?
 F1 P1 F2 90.41(19) . . ?
 F1 P1 F5 90.3(2) . . ?
 F1 P1 F4 179.4(2) . . ?
 F5 P1 F2 89.3(2) . . ?
 F4 P1 F2 89.0(2) . . ?
 F4 P1 F5 89.7(2) . . ?
 F6 P1 F2 179.3(2) . . ?
 F6 P1 F1 90.2(2) . . ?
 F6 P1 F5 90.7(2) . . ?
 F6 P1 F4 90.4(2) . . ?
 F6 P1 F3 90.5(2) . . ?
 F3 P1 F2 89.5(2) . . ?
 F3 P1 F1 89.6(2) . . ?
 F3 P1 F5 178.8(3) . . ?
 F3 P1 F4 90.3(2) . . ?
 C9 C10 H10 120.3 . . ?
 C11 C10 H10 120.3 . . ?
 C11 C10 C9 119.3(6) . . ?
 C32 N3 Ir01 127.4(4) . . ?
 C21 N3 Ir01 109.1(3) . . ?
 C21 N3 C32 119.3(5) . . ?
 C10 C9 H9 119.7 . . ?
 C8 C9 C10 120.6(6) . . ?
 C8 C9 H9 119.7 . . ?
 C43 N2 Ir01 125.4(4) . . ?
 C43 N2 C39 119.4(5) . . ?
 C39 N2 Ir01 114.7(4) . . ?
 C18 C19 H19 120.4 . . ?
 C18 C19 C20 119.2(5) . . ?
 C20 C19 H19 120.4 . . ?
 C18 C13 C12 118.4(5) . . ?
 C18 C13 C14 122.4(5) . . ?
 C14 C13 C12 119.2(5) . . ?
 C2 C1 H1 119.7 . . ?
 N1 C1 H1 119.7 . . ?
 N1 C1 C2 120.6(6) . . ?
 C8 C7 Ir01 128.7(5) . . ?
 C8 C7 C6 117.1(6) . . ?
 C6 C7 Ir01 114.1(4) . . ?
 C19 C18 C13 120.0(5) . . ?
 C19 C18 H18 120.0 . . ?
 C13 C18 H18 120.0 . . ?
 N2 C43 H43 118.9 . . ?
 N2 C43 C42 122.2(5) . . ?
 C42 C43 H43 118.9 . . ?
 C34 C33 Ir01 129.5(5) . . ?
 C34 C33 C38 116.9(6) . . ?
 C38 C33 Ir01 113.5(5) . . ?
 C9 C8 C7 121.6(6) . . ?
 C9 C8 H8 119.2 . . ?
 C7 C8 H8 119.2 . . ?
 C4 C5 C6 126.5(5) . . ?
 N1 C5 C4 119.7(5) . . ?
 N1 C5 C6 113.7(4) . . ?
 C17 C12 C13 118.4(5) . . ?
 N018 C12 C13 120.8(5) . . ?
 N018 C12 C17 120.8(5) . . ?
 C14 C15 H15 120.2 . . ?
 C14 C15 C16 119.6(5) . . ?
 C16 C15 H15 120.2 . . ?
 C41 C40 H40 119.4 . . ?
 C41 C40 C39 121.2(6) . . ?
 C39 C40 H40 119.4 . . ?
 C32 C31 H31 120.7 . . ?
 C29 C31 H31 120.7 . . ?
 C29 C31 C32 118.5(5) . . ?
 C12 C17 H17 120.0 . . ?
 C16 C17 C12 120.1(6) . . ?
 C16 C17 H17 120.0 . . ?
 C5 C4 H4 119.8 . . ?
 C3 C4 C5 120.3(6) . . ?
 C3 C4 H4 119.8 . . ?
 C10 C11 H11 119.9 . . ?
 C10 C11 C6 120.3(5) . . ?
 C6 C11 H11 119.9 . . ?
 C43 C42 H42 120.2 . . ?
 C43 C42 C41 119.6(6) . . ?
 C41 C42 H42 120.2 . . ?
 C40 C41 C42 118.6(6) . . ?
 C40 C41 H41 120.7 . . ?
 C42 C41 H41 120.7 . . ?
 C4 C3 H3 120.2 . . ?
 C2 C3 C4 119.6(5) . . ?
 C2 C3 H3 120.2 . . ?
 N2 C39 C40 118.8(5) . . ?
 N2 C39 C38 114.3(5) . . ?
 C40 C39 C38 126.8(6) . . ?
 C7 C6 C5 115.3(5) . . ?
 C11 C6 C7 120.9(5) . . ?
 C11 C6 C5 123.7(5) . . ?
 C1 C2 H2 120.5 . . ?
 C3 C2 C1 119.0(6) . . ?
 C3 C2 H2 120.5 . . ?
 N3 C32 C31 118.0(5) . . ?
 N3 C32 C44 121.0(6) . . ?
 C44 C32 C31 120.9(5) . . ?
 C13 C14 H14 119.3 . . ?
 C15 C14 C13 121.4(5) . . ?
 C15 C14 H14 119.3 . . ?
 C12 N018 Ir01 128.9(4) . . ?
 C20 N018 Ir01 111.9(3) . . ?
 C20 N018 C12 118.9(5) . . ?
 C1 N1 Ir01 123.6(4) . . ?
 C1 N1 C5 120.6(5) . . ?
 C5 N1 Ir01 115.8(4) . . ?
 N3 C21 C20 113.3(5) . . ?
 N3 C21 C22 122.4(5) . . ?
 C22 C21 C20 124.3(5) . . ?
 C22 C27 C44 118.3(5) . . ?
 C26 C27 C22 118.1(5) . . ?
 C26 C27 C44 123.6(5) . . ?
 C33 C34 H34 118.7 . . ?
 C33 C34 C35 122.6(6) . . ?
 C35 C34 H34 118.7 . . ?
 C22 C23 H23 119.4 . . ?
 C24 C23 H23 119.4 . . ?
 C24 C23 C22 121.1(6) . . ?
 C34 C35 H35 120.6 . . ?
 C34 C35 C36 118.8(7) . . ?
 C36 C35 H35 120.6 . . ?
 C15 C16 H16 119.3 . . ?
 C17 C16 C15 121.4(6) . . ?
 C17 C16 H16 119.3 . . ?
 C33 C38 C39 115.4(6) . . ?
 C37 C38 C33 120.5(7) . . ?
 C37 C38 C39 124.0(7) . . ?
 C28 C30 H30 119.8 . . ?
 C28 C30 C29 120.3(6) . . ?
 C29 C30 H30 119.8 . . ?
 C19 C20 C21 119.3(5) . . ?
 N018 C20 C19 122.6(5) . . ?
 N018 C20 C21 117.3(5) . . ?
 C30 C28 H28 119.4 . . ?
 C30 C28 C44 121.3(6) . . ?
 C44 C28 H28 119.4 . . ?
 C27 C22 C21 117.8(5) . . ?
 C23 C22 C21 123.1(5) . . ?
 C23 C22 C27 118.9(5) . . ?
 C31 C29 C30 121.5(6) . . ?
 C31 C29 H29 119.3 . . ?
 C30 C29 H29 119.3 . . ?
 C32 C44 C27 118.4(5) . . ?
 C32 C44 C28 117.4(6) . . ?
 C28 C44 C27 124.2(5) . . ?
 C26 C25 H25 120.2 . . ?
 C26 C25 C24 119.6(6) . . ?
 C24 C25 H25 120.2 . . ?
 C27 C26 H26 119.1 . . ?
 C25 C26 C27 121.8(6) . . ?
 C25 C26 H26 119.1 . . ?
 C23 C24 C25 120.5(6) . . ?
 C23 C24 H24 119.7 . . ?
 C25 C24 H24 119.7 . . ?
 C35 C36 H36 119.9 . . ?
 C37 C36 C35 120.2(7) . . ?
 C37 C36 H36 119.9 . . ?
 C38 C37 H37 119.6 . . ?
 C36 C37 C38 120.8(7) . . ?
 C36 C37 H37 119.6 . . ?

_platon_squeeze_details            ?
_platon_squeeze_special_details    ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 0.049 0.195 0.725 129 45 ' '
 2 0.951 -0.195 0.225 128 45 ' '
 3 0.549 0.305 0.725 128 45 ' '
 4 0.451 0.694 0.225 128 45 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
