# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_swll_sq
_database_code_depnum_ccdc_archive 'CCDC 2171672'
loop_
_audit_author_name
_audit_author_address
'weilin song'
;Northeast Normal University
China
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H25 F4 Ir N7, F6 P'
_chemical_formula_sum            'C38 H25 F10 Ir N7 P'
_chemical_formula_weight         992.82
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2757(13)
_cell_length_b                   16.345(2)
_cell_length_c                   24.332(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4086.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      63.955
_cell_measurement_theta_min      3.258
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.429
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28875
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        64.485
_diffrn_reflns_theta_max         64.485
_diffrn_reflns_theta_min         4.531
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                6201
_reflns_number_total             6646
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 2531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     1344
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.026
_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)+(0.0359P)²+4.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim N1 \\sim N2 \\sim N3
\\sim N4 \\sim N5 \\sim N6 \\sim N7: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.03
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ir1 Ir 0.47508(3) 0.54465(2) 0.60858(2) 0.03448(11) Uani 1 1 d . . . . .
F1 F 0.3323(7) 0.4399(5) 0.4154(2) 0.084(2) Uani 1 1 d . . . . .
F2 F -0.0151(6) 0.4905(5) 0.5349(3) 0.093(2) Uani 1 1 d . . . . .
F4 F 0.2296(9) 0.8235(5) 0.6165(5) 0.127(4) Uani 1 1 d . . . . .
F6 F 0.5503(11) 0.8114(5) 0.4784(3) 0.119(3) Uani 1 1 d . . . . .
N1 N 0.5005(7) 0.4285(4) 0.6472(3) 0.0434(14) Uani 1 1 d . U . . .
N2 N 0.6524(7) 0.5568(5) 0.6554(3) 0.0423(13) Uani 1 1 d . U . . .
N3 N 0.5799(7) 0.5073(4) 0.5430(3) 0.0416(13) Uani 1 1 d . U . . .
N4 N 0.5097(7) 0.4859(4) 0.4980(3) 0.0438(14) Uani 1 1 d . U . . .
N5 N 0.3547(8) 0.5899(5) 0.6663(4) 0.0543(15) Uani 1 1 d . U . . .
N6 N 0.7034(7) 0.4797(4) 0.6680(3) 0.0451(14) Uani 1 1 d . U . . .
N7 N 0.3033(9) 0.6663(6) 0.6522(4) 0.0608(17) Uani 1 1 d . U . . .
C1 C 0.3308(9) 0.5133(6) 0.5571(4) 0.0457(16) Uani 1 1 d . U . . .
C2 C 0.6154(9) 0.4154(6) 0.6712(4) 0.0460(16) Uani 1 1 d . U . . .
C3 C 0.4506(10) 0.6585(6) 0.5788(4) 0.0526(15) Uani 1 1 d . U . . .
C4 C 0.1959(10) 0.5142(6) 0.5664(4) 0.0524(18) Uani 1 1 d . U . . .
H4 H 0.162320 0.530888 0.600103 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3552(10) 0.7036(6) 0.6059(5) 0.0591(17) Uani 1 1 d . U . . .
C6 C 0.7030(10) 0.5015(6) 0.5294(4) 0.0470(17) Uani 1 1 d . U . . .
H6 H 0.772605 0.512157 0.552760 0.056 Uiso 1 1 calc R . . . .
C7 C 0.7137(10) 0.4776(6) 0.4759(4) 0.054(2) Uani 1 1 d . U . . .
H7 H 0.790526 0.469153 0.456459 0.065 Uiso 1 1 calc R . . . .
C8 C 0.5903(10) 0.4684(6) 0.4564(4) 0.0532(19) Uani 1 1 d . U . . .
H8 H 0.566578 0.452986 0.420977 0.064 Uiso 1 1 calc R . . . .
C9 C 0.7976(12) 0.8210(7) 0.6032(6) 0.072(2) Uani 1 1 d . U . . .
H9 H 0.852054 0.848446 0.578868 0.087 Uiso 1 1 calc R . . . .
C10 C 0.8186(11) 0.7382(6) 0.6138(5) 0.0628(19) Uani 1 1 d . U . . .
H10 H 0.888903 0.710953 0.598218 0.075 Uiso 1 1 calc R . . . .
C11 C 0.7328(10) 0.6973(6) 0.6480(4) 0.0506(17) Uani 1 1 d . U . . .
C12 C 0.5120(10) 0.6964(6) 0.5344(4) 0.0545(16) Uani 1 1 d . U . . .
H12 H 0.573125 0.667143 0.514179 0.065 Uiso 1 1 calc R . . . .
C13 C 0.5503(10) 0.2814(6) 0.6988(4) 0.056(2) Uani 1 1 d . U . . .
H13 H 0.567202 0.231802 0.716058 0.067 Uiso 1 1 calc R . . . .
C14 C 0.8648(10) 0.5666(6) 0.6722(4) 0.0539(18) Uani 1 1 d . U . . .
H14 H 0.946972 0.589692 0.676389 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6421(10) 0.3415(6) 0.6977(4) 0.0547(18) Uani 1 1 d . U . . .
H15 H 0.722369 0.333317 0.714496 0.066 Uiso 1 1 calc R . . . .
C16 C 0.3736(9) 0.4873(6) 0.5056(4) 0.0472(17) Uani 1 1 d . U . . .
C17 C 0.2964(10) 0.5681(7) 0.7128(4) 0.063(2) Uani 1 1 d . U . . .
H17 H 0.310725 0.519686 0.731911 0.076 Uiso 1 1 calc R . . . .
C18 C 0.1149(10) 0.4899(7) 0.5249(5) 0.058(2) Uani 1 1 d . U . . .
C19 C 0.2107(12) 0.6296(8) 0.7281(5) 0.073(2) Uani 1 1 d . U . . .
H19 H 0.157841 0.628733 0.759123 0.088 Uiso 1 1 calc R . . . .
C20 C 0.7511(10) 0.6080(6) 0.6581(4) 0.0485(16) Uani 1 1 d . U . . .
C21 C 0.2862(9) 0.4628(7) 0.4653(4) 0.0517(18) Uani 1 1 d . U . . .
C22 C 0.1567(10) 0.4654(7) 0.4738(4) 0.058(2) Uani 1 1 d . U . . .
H22 H 0.098019 0.451158 0.446297 0.069 Uiso 1 1 calc R . . . .
C23 C 0.6330(10) 0.7387(6) 0.6729(4) 0.0556(17) Uani 1 1 d . U . . .
H23 H 0.577093 0.711230 0.696561 0.067 Uiso 1 1 calc R . . . .
C24 C 0.4097(10) 0.3699(6) 0.6490(4) 0.0546(18) Uani 1 1 d . U . . .
H24 H 0.328952 0.379688 0.633029 0.066 Uiso 1 1 calc R . . . .
C25 C 0.9762(14) 0.4088(8) 0.7433(5) 0.081(2) Uani 1 1 d . U . . .
H25 H 0.962234 0.447801 0.770533 0.098 Uiso 1 1 calc R . . . .
C26 C 0.6148(12) 0.8229(7) 0.6627(4) 0.0624(19) Uani 1 1 d . U . . .
H26 H 0.546960 0.851329 0.679227 0.075 Uiso 1 1 calc R . . . .
C27 C 0.4323(11) 0.2953(6) 0.6739(4) 0.062(2) Uani 1 1 d . U . . .
H27 H 0.368507 0.254938 0.673754 0.074 Uiso 1 1 calc R . . . .
C28 C 0.9162(12) 0.4144(7) 0.6905(5) 0.0651(19) Uani 1 1 d . U . . .
C29 C 0.4850(13) 0.7755(7) 0.5197(5) 0.068(2) Uani 1 1 d . U . . .
C30 C 0.6993(13) 0.8618(8) 0.6278(5) 0.073(2) Uani 1 1 d . U . . .
H30 H 0.688724 0.917413 0.620912 0.087 Uiso 1 1 calc R . . . .
C31 C 0.8337(10) 0.4861(6) 0.6786(4) 0.0547(17) Uani 1 1 d . U . . .
C32 C 0.3231(12) 0.7845(7) 0.5875(5) 0.068(2) Uani 1 1 d . U . . .
C33 C 0.9452(12) 0.3573(8) 0.6519(5) 0.077(2) Uani 1 1 d . U . . .
H33 H 0.908824 0.361311 0.616980 0.092 Uiso 1 1 calc R . . . .
C34 C 0.2156(11) 0.6888(8) 0.6921(5) 0.070(2) Uani 1 1 d . U . . .
H34 H 0.168443 0.737280 0.693258 0.085 Uiso 1 1 calc R . . . .
C35 C 1.0308(15) 0.2912(9) 0.6642(6) 0.093(3) Uani 1 1 d . U . . .
H35 H 1.052552 0.253087 0.637345 0.112 Uiso 1 1 calc R . . . .
C36 C 0.3883(12) 0.8190(8) 0.5447(5) 0.072(2) Uani 1 1 d . U . . .
H36 H 0.367295 0.871391 0.532634 0.086 Uiso 1 1 calc R . . . .
C37 C 1.0599(14) 0.3388(9) 0.7519(6) 0.092(3) Uani 1 1 d . U . . .
H37 H 1.101315 0.332821 0.785652 0.110 Uiso 1 1 calc R . . . .
C38 C 1.0791(14) 0.2848(10) 0.7147(6) 0.092(3) Uani 1 1 d . U . . .
H38 H 1.128964 0.239057 0.723410 0.110 Uiso 1 1 calc R . . . .
P1 P 0.6120(3) 0.5468(2) 0.82561(10) 0.0705(8) Uani 1 1 d . . . . .
F3 F 0.5845(10) 0.4838(5) 0.8735(3) 0.104(3) Uani 1 1 d . . . . .
F5 F 0.6274(15) 0.6114(5) 0.7793(3) 0.147(5) Uani 1 1 d . . . . .
F7 F 0.568(2) 0.4854(6) 0.7835(3) 0.200(9) Uani 1 1 d . . . . .
F8 F 0.4747(15) 0.5821(10) 0.8348(6) 0.217(7) Uani 1 1 d . . . . .
F9 F 0.6640(19) 0.6091(6) 0.8671(4) 0.195(7) Uani 1 1 d . . . . .
F10 F 0.7436(15) 0.5147(10) 0.8202(9) 0.225(8) Uani 1 1 d . . . . .


_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
Ir1 N1 2.134(6) . ?
Ir1 N2 2.158(7) . ?
Ir1 N3 2.020(7) . ?
Ir1 N5 2.013(8) . ?
Ir1 C1 2.008(9) . ?
Ir1 C3 2.013(9) . ?
F1 C21 1.355(11) . ?
F2 C18 1.359(13) . ?
F4 C32 1.353(15) . ?
F6 C29 1.343(14) . ?
N1 C2 1.335(11) . ?
N1 C24 1.338(12) . ?
N2 N6 1.399(10) . ?
N2 C20 1.316(12) . ?
N3 N4 1.357(10) . ?
N3 C6 1.311(12) . ?
N4 C8 1.340(12) . ?
N4 C16 1.410(13) . ?
N5 N7 1.398(12) . ?
N5 C17 1.328(13) . ?
N6 C2 1.388(12) . ?
N6 C31 1.368(12) . ?
N7 C5 1.387(14) . ?
N7 C34 1.374(14) . ?
C1 C4 1.405(14) . ?
C1 C16 1.394(13) . ?
C2 C15 1.396(13) . ?
C3 C5 1.394(14) . ?
C3 C12 1.396(13) . ?
C4 C18 1.368(14) . ?
C5 C32 1.434(15) . ?
C6 C7 1.364(14) . ?
C7 C8 1.363(14) . ?
C9 C10 1.394(15) . ?
C9 C30 1.350(18) . ?
C10 C11 1.384(14) . ?
C11 C20 1.493(13) . ?
C11 C23 1.368(15) . ?
C12 C29 1.369(14) . ?
C13 C15 1.362(14) . ?
C13 C27 1.374(14) . ?
C14 C20 1.393(14) . ?
C14 C31 1.363(14) . ?
C16 C21 1.389(13) . ?
C17 C19 1.387(16) . ?
C18 C22 1.374(15) . ?
C19 C34 1.306(18) . ?
C21 C22 1.347(14) . ?
C23 C26 1.410(14) . ?
C24 C27 1.381(13) . ?
C25 C28 1.428(16) . ?
C25 C37 1.448(18) . ?
C26 C30 1.371(16) . ?
C28 C31 1.476(15) . ?
C28 C33 1.358(16) . ?
C29 C36 1.364(17) . ?
C32 C36 1.361(17) . ?
C33 C35 1.425(17) . ?
C35 C38 1.330(19) . ?
C37 C38 1.279(19) . ?
P1 F3 1.580(7) . ?
P1 F5 1.552(8) . ?
P1 F7 1.506(10) . ?
P1 F8 1.540(14) . ?
P1 F9 1.530(10) . ?
P1 F10 1.457(13) . ?

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 N2 75.3(3) . . ?
N3 Ir1 N1 90.8(3) . . ?
N3 Ir1 N2 89.7(3) . . ?
N5 Ir1 N1 95.4(3) . . ?
N5 Ir1 N2 96.7(3) . . ?
N5 Ir1 N3 172.0(3) . . ?
N5 Ir1 C3 80.5(4) . . ?
C1 Ir1 N1 98.0(3) . . ?
C1 Ir1 N2 167.5(3) . . ?
C1 Ir1 N3 79.8(4) . . ?
C1 Ir1 N5 94.4(4) . . ?
C1 Ir1 C3 85.3(4) . . ?
C3 Ir1 N1 175.0(3) . . ?
C3 Ir1 N2 102.2(3) . . ?
C3 Ir1 N3 93.5(3) . . ?
C2 N1 Ir1 116.4(6) . . ?
C2 N1 C24 119.2(8) . . ?
C24 N1 Ir1 124.5(6) . . ?
N6 N2 Ir1 110.4(5) . . ?
C20 N2 Ir1 137.4(6) . . ?
C20 N2 N6 105.8(7) . . ?
N4 N3 Ir1 115.5(6) . . ?
C6 N3 Ir1 137.4(6) . . ?
C6 N3 N4 106.9(7) . . ?
N3 N4 C16 114.7(7) . . ?
C8 N4 N3 109.6(8) . . ?
C8 N4 C16 135.6(8) . . ?
N7 N5 Ir1 112.9(7) . . ?
C17 N5 Ir1 140.6(8) . . ?
C17 N5 N7 106.1(9) . . ?
C2 N6 N2 116.8(7) . . ?
C31 N6 N2 109.8(7) . . ?
C31 N6 C2 133.3(8) . . ?
C5 N7 N5 116.6(8) . . ?
C34 N7 N5 108.3(10) . . ?
C34 N7 C5 135.0(10) . . ?
C4 C1 Ir1 128.7(8) . . ?
C16 C1 Ir1 113.9(7) . . ?
C16 C1 C4 117.4(9) . . ?
N1 C2 N6 115.4(8) . . ?
N1 C2 C15 121.0(9) . . ?
N6 C2 C15 123.6(8) . . ?
C5 C3 Ir1 113.9(8) . . ?
C5 C3 C12 116.8(9) . . ?
C12 C3 Ir1 129.2(7) . . ?
C18 C4 C1 118.5(10) . . ?
N7 C5 C3 115.0(9) . . ?
N7 C5 C32 124.9(10) . . ?
C3 C5 C32 120.0(11) . . ?
N3 C6 C7 109.9(9) . . ?
C8 C7 C6 106.8(9) . . ?
N4 C8 C7 106.8(8) . . ?
C30 C9 C10 120.9(12) . . ?
C11 C10 C9 118.8(11) . . ?
C10 C11 C20 119.4(10) . . ?
C23 C11 C10 120.3(10) . . ?
C23 C11 C20 120.3(9) . . ?
C29 C12 C3 121.9(10) . . ?
C15 C13 C27 118.9(9) . . ?
C31 C14 C20 107.4(9) . . ?
C13 C15 C2 119.8(9) . . ?
C1 C16 N4 115.8(8) . . ?
C21 C16 N4 123.0(9) . . ?
C21 C16 C1 121.2(9) . . ?
N5 C17 C19 108.7(11) . . ?
F2 C18 C4 117.6(10) . . ?
F2 C18 C22 118.1(9) . . ?
C4 C18 C22 124.3(10) . . ?
C34 C19 C17 109.4(11) . . ?
N2 C20 C11 121.1(9) . . ?
N2 C20 C14 110.5(8) . . ?
C14 C20 C11 128.4(9) . . ?
F1 C21 C16 119.0(9) . . ?
C22 C21 F1 119.4(8) . . ?
C22 C21 C16 121.4(9) . . ?
C21 C22 C18 117.1(9) . . ?
C11 C23 C26 120.3(10) . . ?
N1 C24 C27 121.9(10) . . ?
C28 C25 C37 115.9(13) . . ?
C30 C26 C23 118.5(11) . . ?
C13 C27 C24 119.2(10) . . ?
C25 C28 C31 118.3(11) . . ?
C33 C28 C25 119.0(11) . . ?
C33 C28 C31 122.5(10) . . ?
F6 C29 C12 120.4(11) . . ?
F6 C29 C36 118.0(10) . . ?
C36 C29 C12 121.6(11) . . ?
C9 C30 C26 121.2(12) . . ?
N6 C31 C28 122.5(9) . . ?
C14 C31 N6 106.4(9) . . ?
C14 C31 C28 130.9(10) . . ?
F4 C32 C5 115.7(11) . . ?
F4 C32 C36 123.7(12) . . ?
C36 C32 C5 120.6(11) . . ?
C28 C33 C35 120.7(12) . . ?
C19 C34 N7 107.5(11) . . ?
C38 C35 C33 119.0(14) . . ?
C32 C36 C29 118.9(11) . . ?
C38 C37 C25 122.4(13) . . ?
C37 C38 C35 122.8(14) . . ?
F5 P1 F3 175.3(7) . . ?
F7 P1 F3 90.7(5) . . ?
F7 P1 F5 89.4(5) . . ?
F7 P1 F8 94.1(11) . . ?
F7 P1 F9 177.1(11) . . ?
F8 P1 F3 88.5(6) . . ?
F8 P1 F5 86.8(7) . . ?
F9 P1 F3 90.6(5) . . ?
F9 P1 F5 89.5(5) . . ?
F9 P1 F8 88.6(10) . . ?
F10 P1 F3 89.8(7) . . ?
F10 P1 F5 94.9(8) . . ?
F10 P1 F7 88.8(11) . . ?
F10 P1 F8 176.7(12) . . ?
F10 P1 F9 88.6(12) . . ?

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 C2 N6 0.3(10) . . . . ?
Ir1 N1 C2 C15 -180.0(7) . . . . ?
Ir1 N1 C24 C27 178.9(8) . . . . ?
Ir1 N2 N6 C2 -26.7(9) . . . . ?
Ir1 N2 N6 C31 157.6(6) . . . . ?
Ir1 N2 C20 C11 33.5(14) . . . . ?
Ir1 N2 C20 C14 -147.6(7) . . . . ?
Ir1 N3 N4 C8 175.3(6) . . . . ?
Ir1 N3 N4 C16 -4.5(9) . . . . ?
Ir1 N3 C6 C7 -174.6(7) . . . . ?
Ir1 N5 N7 C5 -8.6(10) . . . . ?
Ir1 N5 N7 C34 175.6(7) . . . . ?
Ir1 N5 C17 C19 -172.5(9) . . . . ?
Ir1 C1 C4 C18 -179.9(8) . . . . ?
Ir1 C1 C16 N4 0.9(10) . . . . ?
Ir1 C1 C16 C21 179.5(8) . . . . ?
Ir1 C3 C5 N7 6.6(11) . . . . ?
Ir1 C3 C5 C32 -177.2(8) . . . . ?
Ir1 C3 C12 C29 -179.2(8) . . . . ?
F1 C21 C22 C18 -179.2(10) . . . . ?
F2 C18 C22 C21 -178.0(10) . . . . ?
F4 C32 C36 C29 177.1(11) . . . . ?
F6 C29 C36 C32 -178.4(11) . . . . ?
N1 C2 C15 C13 0.5(15) . . . . ?
N1 C24 C27 C13 1.7(16) . . . . ?
N2 N6 C2 N1 18.2(12) . . . . ?
N2 N6 C2 C15 -161.5(9) . . . . ?
N2 N6 C31 C14 -0.5(11) . . . . ?
N2 N6 C31 C28 -176.8(9) . . . . ?
N3 N4 C8 C7 1.1(11) . . . . ?
N3 N4 C16 C1 2.3(11) . . . . ?
N3 N4 C16 C21 -176.2(9) . . . . ?
N3 C6 C7 C8 -0.1(12) . . . . ?
N4 N3 C6 C7 0.8(10) . . . . ?
N4 C16 C21 F1 -3.2(15) . . . . ?
N4 C16 C21 C22 -179.6(10) . . . . ?
N5 N7 C5 C3 1.4(13) . . . . ?
N5 N7 C5 C32 -174.7(9) . . . . ?
N5 N7 C34 C19 -1.2(12) . . . . ?
N5 C17 C19 C34 -0.3(14) . . . . ?
N6 N2 C20 C11 -178.8(8) . . . . ?
N6 N2 C20 C14 0.0(10) . . . . ?
N6 C2 C15 C13 -179.8(10) . . . . ?
N7 N5 C17 C19 -0.4(12) . . . . ?
N7 C5 C32 F4 -4.0(16) . . . . ?
N7 C5 C32 C36 173.5(10) . . . . ?
C1 C4 C18 F2 179.4(9) . . . . ?
C1 C4 C18 C22 -0.9(16) . . . . ?
C1 C16 C21 F1 178.4(9) . . . . ?
C1 C16 C21 C22 1.9(16) . . . . ?
C2 N1 C24 C27 -1.6(15) . . . . ?
C2 N6 C31 C14 -175.3(10) . . . . ?
C2 N6 C31 C28 8.5(17) . . . . ?
C3 C5 C32 F4 -179.9(10) . . . . ?
C3 C5 C32 C36 -2.3(16) . . . . ?
C3 C12 C29 F6 176.8(9) . . . . ?
C3 C12 C29 C36 -5.9(17) . . . . ?
C4 C1 C16 N4 -178.9(8) . . . . ?
C4 C1 C16 C21 -0.4(14) . . . . ?
C4 C18 C22 C21 2.3(17) . . . . ?
C5 N7 C34 C19 -175.9(11) . . . . ?
C5 C3 C12 C29 3.1(15) . . . . ?
C5 C32 C36 C29 -0.2(17) . . . . ?
C6 N3 N4 C8 -1.2(10) . . . . ?
C6 N3 N4 C16 179.0(7) . . . . ?
C6 C7 C8 N4 -0.6(11) . . . . ?
C8 N4 C16 C1 -177.4(10) . . . . ?
C8 N4 C16 C21 4.1(17) . . . . ?
C9 C10 C11 C20 177.8(10) . . . . ?
C9 C10 C11 C23 -3.1(16) . . . . ?
C10 C9 C30 C26 -2(2) . . . . ?
C10 C11 C20 N2 -133.5(10) . . . . ?
C10 C11 C20 C14 47.9(15) . . . . ?
C10 C11 C23 C26 1.7(15) . . . . ?
C11 C23 C26 C30 -0.4(16) . . . . ?
C12 C3 C5 N7 -175.4(9) . . . . ?
C12 C3 C5 C32 0.9(14) . . . . ?
C12 C29 C36 C32 4.2(17) . . . . ?
C15 C13 C27 C24 -0.7(16) . . . . ?
C16 N4 C8 C7 -179.1(9) . . . . ?
C16 C1 C4 C18 -0.1(14) . . . . ?
C16 C21 C22 C18 -2.8(17) . . . . ?
C17 N5 N7 C5 176.8(9) . . . . ?
C17 N5 N7 C34 1.0(11) . . . . ?
C17 C19 C34 N7 0.9(14) . . . . ?
C20 N2 N6 C2 176.0(8) . . . . ?
C20 N2 N6 C31 0.3(10) . . . . ?
C20 C11 C23 C26 -179.1(9) . . . . ?
C20 C14 C31 N6 0.5(12) . . . . ?
C20 C14 C31 C28 176.4(11) . . . . ?
C23 C11 C20 N2 47.3(14) . . . . ?
C23 C11 C20 C14 -131.3(12) . . . . ?
C23 C26 C30 C9 0.5(18) . . . . ?
C24 N1 C2 N6 -179.3(8) . . . . ?
C24 N1 C2 C15 0.5(14) . . . . ?
C25 C28 C31 N6 -116.6(12) . . . . ?
C25 C28 C31 C14 68.2(17) . . . . ?
C25 C28 C33 C35 2.0(19) . . . . ?
C25 C37 C38 C35 5(3) . . . . ?
C27 C13 C15 C2 -0.4(16) . . . . ?
C28 C25 C37 C38 0(2) . . . . ?
C28 C33 C35 C38 2(2) . . . . ?
C30 C9 C10 C11 3.2(18) . . . . ?
C31 N6 C2 N1 -167.4(10) . . . . ?
C31 N6 C2 C15 12.9(17) . . . . ?
C31 C14 C20 N2 -0.4(12) . . . . ?
C31 C14 C20 C11 178.4(10) . . . . ?
C31 C28 C33 C35 176.6(12) . . . . ?
C33 C28 C31 N6 68.8(16) . . . . ?
C33 C28 C31 C14 -106.5(15) . . . . ?
C33 C35 C38 C37 -5(2) . . . . ?
C34 N7 C5 C3 175.8(11) . . . . ?
C34 N7 C5 C32 -0.3(19) . . . . ?
C37 C25 C28 C31 -177.7(11) . . . . ?
C37 C25 C28 C33 -2.8(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2171674'
loop_
_audit_author_name
_audit_author_address
'weilin song'
;Northeast Normal University
China
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 F4 Ir N8, 2(F3 P0.5)'
_chemical_formula_sum            'C32 H22 F10 Ir N8 P'
_chemical_formula_weight         931.74
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   18.5579(18)
_cell_length_b                   18.5579(18)
_cell_length_c                   42.424(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14611(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.272
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7232
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            32425
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        63.863
_diffrn_reflns_theta_max         63.863
_diffrn_reflns_theta_min         3.961
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                5823
_reflns_number_total             5972
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.072(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     1477
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+41.5994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92806
 0.07194
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5
\\sim N6 \\sim N7 \\sim N8 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14
\\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim P1 \\sim F5 \\sim F9 \\sim F11 \\sim F12 \\sim P2
\\sim F6 \\sim F7 \\sim F8 \\sim F10: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.03 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12), C14(H14), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C31(H31), C32(H32)
3.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C10(C11,C12,C13,C14,C15), C17(C18,C19,C20,N5,C21),
 C22(C23,C24,C25,C26,C27)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ir1 Ir 0.70300(2) 0.90056(2) 0.58084(2) 0.03321(12) Uani 1 1 d . . . . .
F1 F 0.6473(4) 0.6252(3) 0.5772(2) 0.089(2) Uani 1 1 d . U . . .
F2 F 0.8381(4) 0.6867(4) 0.64508(19) 0.088(2) Uani 1 1 d . U . . .
F3 F 0.4830(4) 0.8876(5) 0.6649(2) 0.088(2) Uani 1 1 d . U . . .
F4 F 0.6954(4) 1.0053(5) 0.69494(16) 0.085(2) Uani 1 1 d . U . . .
N1 N 0.6265(5) 0.7726(4) 0.5632(2) 0.0507(15) Uani 1 1 d . U . . .
N2 N 0.6257(4) 0.8438(4) 0.55828(17) 0.0437(14) Uani 1 1 d . U . . .
N3 N 0.7167(4) 1.0149(4) 0.53213(18) 0.0457(14) Uani 1 1 d . U . . .
N4 N 0.6762(4) 1.0010(4) 0.55896(16) 0.0417(13) Uani 1 1 d . U . . .
N6 N 0.7796(4) 0.9497(4) 0.60688(17) 0.0412(13) Uani 1 1 d . U . . .
N7 N 0.6507(5) 1.1105(4) 0.5415(2) 0.0510(16) Uani 1 1 d . U . . .
N8 N 0.7603(4) 0.9657(4) 0.63703(18) 0.0417(14) Uani 1 1 d . U . . .
C1 C 0.6808(3) 0.7476(3) 0.58300(15) 0.0484(14) Uani 1 1 d G U . . .
C2 C 0.6894(3) 0.6754(3) 0.59085(16) 0.059(2) Uani 1 1 d G U . . .
C3 C 0.7438(4) 0.6548(2) 0.61146(17) 0.060(2) Uani 1 1 d G U . . .
H3 H 0.749616 0.606482 0.616706 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7896(3) 0.7064(3) 0.62422(16) 0.060(2) Uani 1 1 d G U . . .
C5 C 0.7810(3) 0.7786(3) 0.61638(15) 0.0493(17) Uani 1 1 d G U . . .
H5 H 0.811658 0.813081 0.624922 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7266(3) 0.7992(2) 0.59577(15) 0.0446(15) Uani 1 1 d G U . . .
C7 C 0.5695(7) 0.7407(6) 0.5469(3) 0.064(2) Uani 1 1 d . U . . .
H7 H 0.557800 0.691942 0.546248 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5697(6) 0.8570(6) 0.5396(2) 0.057(2) Uani 1 1 d . U . . .
H8 H 0.556104 0.902326 0.532394 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5353(7) 0.7944(6) 0.5326(3) 0.068(2) Uani 1 1 d . U . . .
H9 H 0.494613 0.789932 0.519958 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6885(2) 0.9509(3) 0.64482(13) 0.0469(16) Uani 1 1 d G U . . .
C11 C 0.6494(3) 0.9124(3) 0.62249(11) 0.0414(15) Uani 1 1 d G U . . .
C12 C 0.5793(3) 0.8909(3) 0.62904(13) 0.0467(17) Uani 1 1 d G U . . .
H12 H 0.553111 0.865188 0.614102 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5482(3) 0.9078(4) 0.65792(15) 0.056(2) Uani 1 1 d G U . . .
C14 C 0.5873(3) 0.9462(4) 0.68025(12) 0.059(2) Uani 1 1 d G U . . .
H14 H 0.566476 0.957536 0.699575 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6574(3) 0.9678(4) 0.67370(12) 0.0514(18) Uani 1 1 d G U . . .
C16 C 0.6387(5) 1.0586(5) 0.5631(2) 0.0435(17) Uani 1 1 d . U . . .
C17 C 0.8373(4) 0.8443(3) 0.49846(15) 0.062(2) Uani 1 1 d G U . . .
H17 H 0.864460 0.805188 0.491629 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8300(4) 0.9047(3) 0.47936(12) 0.063(2) Uani 1 1 d G U . . .
H18 H 0.852403 0.906041 0.459748 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7894(4) 0.9631(3) 0.48956(13) 0.0568(19) Uani 1 1 d G U . . .
H19 H 0.784562 1.003556 0.476784 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7560(4) 0.9611(3) 0.51887(13) 0.0471(16) Uani 1 1 d G U . . .
N5 N 0.7632(3) 0.9007(3) 0.53797(11) 0.0442(14) Uani 1 1 d G U . . .
C21 C 0.8038(4) 0.8423(2) 0.52777(13) 0.0536(18) Uani 1 1 d G U . . .
H21 H 0.808675 0.801851 0.540547 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8020(4) 1.1481(5) 0.49798(16) 0.069(2) Uani 1 1 d G U . . .
H22 H 0.831369 1.133533 0.514557 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8292(4) 1.1931(5) 0.4746(2) 0.081(3) Uani 1 1 d G U . . .
H23 H 0.876743 1.208635 0.475605 0.098 Uiso 1 1 calc R U . . .
C24 C 0.7852(5) 1.2148(5) 0.44986(18) 0.086(3) Uani 1 1 d G U . . .
H24 H 0.803425 1.244876 0.434245 0.104 Uiso 1 1 calc R U . . .
C25 C 0.7141(5) 1.1915(5) 0.44842(18) 0.085(3) Uani 1 1 d G U . . .
H25 H 0.684732 1.206015 0.431838 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6869(3) 1.1465(5) 0.47176(19) 0.079(2) Uani 1 1 d G U . . .
H26 H 0.639356 1.130913 0.470790 0.095 Uiso 1 1 calc R U . . .
C27 C 0.7309(4) 1.1248(4) 0.49654(16) 0.0592(18) Uani 1 1 d G U . . .
C28 C 0.8496(5) 0.9650(5) 0.6043(3) 0.0528(19) Uani 1 1 d . U . . .
H28 H 0.877252 0.958443 0.586290 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5864(6) 1.0686(6) 0.5892(2) 0.058(2) Uani 1 1 d . U . . .
H29A H 0.540233 1.049900 0.583072 0.086 Uiso 1 1 calc R U . . .
H29B H 0.581947 1.119026 0.593943 0.086 Uiso 1 1 calc R U . . .
H29C H 0.603104 1.043427 0.607589 0.086 Uiso 1 1 calc R U . . .
C30 C 0.6994(5) 1.0818(6) 0.5223(3) 0.0515(17) Uani 1 1 d . U . . .
C31 C 0.8181(6) 0.9916(6) 0.6529(3) 0.058(2) Uani 1 1 d . U . . .
H31 H 0.818870 1.006262 0.673818 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8748(7) 0.9922(6) 0.6326(3) 0.061(2) Uani 1 1 d . U . . .
H32 H 0.921386 1.007776 0.636864 0.074 Uiso 1 1 calc R U . . .
P1 P 1.000000 1.000000 0.53251(10) 0.0624(9) Uani 1 2 d S TU P . .
F5 F 1.000000 1.000000 0.4969(3) 0.153(5) Uani 1 2 d S TU P . .
F9 F 1.0849(5) 0.9893(8) 0.5335(3) 0.133(4) Uani 1 1 d . U . . .
F11 F 0.9836(8) 0.9205(8) 0.5360(4) 0.165(5) Uani 1 1 d . U . . .
F12 F 1.000000 1.000000 0.5688(3) 0.154(5) Uani 1 2 d S TU P . .
P2 P 0.500000 1.000000 0.47407(12) 0.0884(14) Uani 1 2 d S TU P . .
F6 F 0.4946(8) 0.9143(5) 0.4747(3) 0.130(3) Uani 1 1 d . U . . .
F7 F 0.4176(8) 1.0077(8) 0.4795(4) 0.157(5) Uani 1 1 d . U . . .
F8 F 0.500000 1.000000 0.5126(3) 0.138(5) Uani 1 2 d S TU P . .
F10 F 0.500000 1.000000 0.4392(4) 0.173(6) Uani 1 2 d S TU P . .


_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
Ir1 N2 2.021(8) . ?
Ir1 N4 2.141(7) . ?
Ir1 N6 2.019(8) . ?
Ir1 C6 2.032(4) . ?
Ir1 C11 2.039(4) . ?
Ir1 N5 2.134(4) . ?
F1 C2 1.347(8) . ?
F2 C4 1.314(8) . ?
F3 C13 1.301(8) . ?
F4 C15 1.340(8) . ?
N1 N2 1.338(11) . ?
N1 C1 1.390(10) . ?
N1 C7 1.396(14) . ?
N2 C8 1.330(13) . ?
N3 N4 1.389(10) . ?
N3 C20 1.357(9) . ?
N3 C30 1.348(13) . ?
N4 C16 1.287(12) . ?
N6 N8 1.361(11) . ?
N6 C28 1.334(13) . ?
N7 C16 1.348(12) . ?
N7 C30 1.327(13) . ?
N8 C10 1.400(9) . ?
N8 C31 1.353(13) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C7 H7 0.9300 . ?
C7 C9 1.329(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C16 C29 1.487(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C17 C21 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 N5 1.3900 . ?
N5 C21 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 C30 1.475(11) . ?
C28 H28 0.9300 . ?
C28 C32 1.381(16) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.360(17) . ?
C32 H32 0.9300 . ?
P1 F5 1.512(15) . ?
P1 F9 1.589(10) . ?
P1 F9 1.589(10) 10_664 ?
P1 F11 1.513(14) . ?
P1 F11 1.513(14) 10_664 ?
P1 F12 1.538(14) . ?
P2 F6 1.595(10) . ?
P2 F6 1.595(10) 10_564 ?
P2 F7 1.554(15) 10_564 ?
P2 F7 1.554(15) . ?
P2 F8 1.634(15) . ?
P2 F10 1.479(16) . ?

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 Ir1 N4 94.8(3) . . ?
N2 Ir1 C6 79.5(3) . . ?
N2 Ir1 C11 96.9(3) . . ?
N2 Ir1 N5 88.2(3) . . ?
N6 Ir1 N2 174.2(3) . . ?
N6 Ir1 N4 90.4(3) . . ?
N6 Ir1 C6 95.5(3) . . ?
N6 Ir1 C11 79.7(3) . . ?
N6 Ir1 N5 95.6(3) . . ?
C6 Ir1 N4 172.3(3) . . ?
C6 Ir1 C11 86.3(3) . . ?
C6 Ir1 N5 98.9(2) . . ?
C11 Ir1 N4 99.7(3) . . ?
C11 Ir1 N5 173.4(2) . . ?
N5 Ir1 N4 75.6(2) . . ?
N2 N1 C1 115.6(7) . . ?
N2 N1 C7 109.4(8) . . ?
C1 N1 C7 135.0(8) . . ?
N1 N2 Ir1 115.6(6) . . ?
C8 N2 Ir1 137.8(7) . . ?
C8 N2 N1 106.5(8) . . ?
C20 N3 N4 119.6(7) . . ?
C30 N3 N4 107.1(7) . . ?
C30 N3 C20 132.6(8) . . ?
N3 N4 Ir1 113.0(5) . . ?
C16 N4 Ir1 142.2(6) . . ?
C16 N4 N3 104.5(7) . . ?
N8 N6 Ir1 115.3(6) . . ?
C28 N6 Ir1 137.6(7) . . ?
C28 N6 N8 106.6(8) . . ?
C30 N7 C16 103.9(8) . . ?
N6 N8 C10 115.4(7) . . ?
C31 N8 N6 109.6(8) . . ?
C31 N8 C10 135.0(8) . . ?
N1 C1 C2 123.3(5) . . ?
N1 C1 C6 116.7(5) . . ?
C2 C1 C6 120.0 . . ?
F1 C2 C1 119.8(5) . . ?
F1 C2 C3 120.1(5) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
F2 C4 C3 119.3(6) . . ?
F2 C4 C5 120.6(6) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 Ir1 112.6(3) . . ?
C5 C6 Ir1 127.4(3) . . ?
C5 C6 C1 120.0 . . ?
N1 C7 H7 127.2 . . ?
C9 C7 N1 105.7(10) . . ?
C9 C7 H7 127.2 . . ?
N2 C8 H8 125.1 . . ?
N2 C8 C9 109.9(10) . . ?
C9 C8 H8 125.1 . . ?
C7 C9 C8 108.5(11) . . ?
C7 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
C11 C10 N8 115.9(5) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 N8 123.9(5) . . ?
C10 C11 Ir1 113.0(3) . . ?
C10 C11 C12 120.0 . . ?
C12 C11 Ir1 126.8(3) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
F3 C13 C12 121.5(6) . . ?
F3 C13 C14 118.5(6) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
F4 C15 C10 119.4(5) . . ?
F4 C15 C14 120.5(5) . . ?
C14 C15 C10 120.0 . . ?
N4 C16 N7 114.4(8) . . ?
N4 C16 C29 123.9(8) . . ?
N7 C16 C29 121.7(8) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C21 120.0 . . ?
C21 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
N3 C20 C19 126.2(5) . . ?
N3 C20 N5 113.8(5) . . ?
C19 C20 N5 120.0 . . ?
C20 N5 Ir1 116.6(3) . . ?
C21 N5 Ir1 123.3(3) . . ?
C21 N5 C20 120.0 . . ?
C17 C21 H21 120.0 . . ?
N5 C21 C17 120.0 . . ?
N5 C21 H21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C27 120.0 . . ?
C27 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C30 120.8(6) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C30 119.0(6) . . ?
N6 C28 H28 125.1 . . ?
N6 C28 C32 109.7(10) . . ?
C32 C28 H28 125.1 . . ?
C16 C29 H29A 109.5 . . ?
C16 C29 H29B 109.5 . . ?
C16 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C27 129.2(9) . . ?
N7 C30 N3 110.1(8) . . ?
N7 C30 C27 120.5(9) . . ?
N8 C31 H31 126.2 . . ?
N8 C31 C32 107.6(10) . . ?
C32 C31 H31 126.2 . . ?
C28 C32 H32 126.7 . . ?
C31 C32 C28 106.5(10) . . ?
C31 C32 H32 126.7 . . ?
F5 P1 F9 91.5(5) . 10_664 ?
F5 P1 F9 91.5(5) . . ?
F5 P1 F11 95.5(7) . 10_664 ?
F5 P1 F11 95.5(7) . . ?
F5 P1 F12 180.0 . . ?
F9 P1 F9 177.0(10) 10_664 . ?
F11 P1 F9 85.4(9) . 10_664 ?
F11 P1 F9 85.4(9) 10_664 . ?
F11 P1 F9 94.3(9) . . ?
F11 P1 F9 94.3(9) 10_664 10_664 ?
F11 P1 F11 168.9(14) . 10_664 ?
F11 P1 F12 84.5(7) . . ?
F11 P1 F12 84.5(7) 10_664 . ?
F12 P1 F9 88.5(5) . . ?
F12 P1 F9 88.5(5) . 10_664 ?
F6 P2 F6 178.0(10) 10_564 . ?
F6 P2 F8 89.0(5) 10_564 . ?
F6 P2 F8 89.0(5) . . ?
F7 P2 F6 88.1(7) . 10_564 ?
F7 P2 F6 91.6(8) . . ?
F7 P2 F6 88.1(7) 10_564 . ?
F7 P2 F6 91.6(8) 10_564 10_564 ?
F7 P2 F7 162.9(12) . 10_564 ?
F7 P2 F8 81.5(6) 10_564 . ?
F7 P2 F8 81.5(6) . . ?
F10 P2 F6 91.0(5) . . ?
F10 P2 F6 91.0(5) . 10_564 ?
F10 P2 F7 98.5(6) . 10_564 ?
F10 P2 F7 98.5(6) . . ?
F10 P2 F8 180.0 . . ?

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 N2 C8 C9 -177.8(8) . . . . ?
Ir1 N4 C16 N7 171.8(8) . . . . ?
Ir1 N4 C16 C29 -8.0(17) . . . . ?
Ir1 N6 N8 C10 -4.8(8) . . . . ?
Ir1 N6 N8 C31 173.8(6) . . . . ?
Ir1 N6 C28 C32 -172.0(7) . . . . ?
Ir1 C11 C12 C13 -175.0(5) . . . . ?
Ir1 N5 C21 C17 175.2(5) . . . . ?
F1 C2 C3 C4 176.5(8) . . . . ?
F2 C4 C5 C6 -176.0(8) . . . . ?
F3 C13 C14 C15 179.1(7) . . . . ?
N1 N2 C8 C9 -0.2(13) . . . . ?
N1 C1 C2 F1 5.1(8) . . . . ?
N1 C1 C2 C3 -178.3(8) . . . . ?
N1 C1 C6 Ir1 -1.4(6) . . . . ?
N1 C1 C6 C5 178.4(7) . . . . ?
N1 C7 C9 C8 0.2(15) . . . . ?
N2 N1 C1 C2 179.6(6) . . . . ?
N2 N1 C1 C6 1.2(10) . . . . ?
N2 N1 C7 C9 -0.3(13) . . . . ?
N2 C8 C9 C7 0.0(16) . . . . ?
N3 N4 C16 N7 -0.5(11) . . . . ?
N3 N4 C16 C29 179.8(9) . . . . ?
N3 C20 N5 Ir1 6.4(6) . . . . ?
N3 C20 N5 C21 -178.1(7) . . . . ?
N4 N3 C20 C19 168.8(6) . . . . ?
N4 N3 C20 N5 -13.2(10) . . . . ?
N4 N3 C30 N7 0.2(12) . . . . ?
N4 N3 C30 C27 174.6(10) . . . . ?
N6 N8 C10 C11 9.0(8) . . . . ?
N6 N8 C10 C15 -175.6(5) . . . . ?
N6 N8 C31 C32 0.1(11) . . . . ?
N6 C28 C32 C31 1.3(12) . . . . ?
N8 N6 C28 C32 -1.2(11) . . . . ?
N8 C10 C11 Ir1 -8.8(5) . . . . ?
N8 C10 C11 C12 175.6(6) . . . . ?
N8 C10 C15 F4 5.3(8) . . . . ?
N8 C10 C15 C14 -175.2(7) . . . . ?
N8 C31 C32 C28 -0.8(12) . . . . ?
C1 N1 N2 Ir1 -0.4(10) . . . . ?
C1 N1 N2 C8 -178.6(8) . . . . ?
C1 N1 C7 C9 178.3(11) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 Ir1 -179.9(4) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 F2 176.0(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 Ir1 179.9(5) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 F1 -176.6(8) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 N1 N2 Ir1 178.5(7) . . . . ?
C7 N1 N2 C8 0.3(11) . . . . ?
C7 N1 C1 C2 1.0(15) . . . . ?
C7 N1 C1 C6 -177.3(11) . . . . ?
C10 N8 C31 C32 178.3(9) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C15 F4 -179.5(7) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C12 C13 F3 -179.1(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 F4 179.5(8) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C15 C10 C11 Ir1 175.6(4) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C16 N7 C30 N3 -0.5(12) . . . . ?
C16 N7 C30 C27 -175.4(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C21 N5 0.0 . . . . ?
C18 C19 C20 N3 177.9(8) . . . . ?
C18 C19 C20 N5 0.0 . . . . ?
C19 C20 N5 Ir1 -175.5(5) . . . . ?
C19 C20 N5 C21 0.0 . . . . ?
C20 N3 N4 Ir1 13.5(10) . . . . ?
C20 N3 N4 C16 -171.7(8) . . . . ?
C20 N3 C30 N7 170.6(9) . . . . ?
C20 N3 C30 C27 -15.0(19) . . . . ?
C20 N5 C21 C17 0.0 . . . . ?
C21 C17 C18 C19 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C27 C30 N3 -65.3(14) . . . . ?
C22 C27 C30 N7 108.5(10) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C22 C27 C30 -175.1(9) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C25 C26 C27 C30 175.2(9) . . . . ?
C26 C27 C30 N3 119.5(11) . . . . ?
C26 C27 C30 N7 -66.6(12) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C28 N6 N8 C10 -177.9(7) . . . . ?
C28 N6 N8 C31 0.7(10) . . . . ?
C30 N3 N4 Ir1 -174.7(7) . . . . ?
C30 N3 N4 C16 0.2(10) . . . . ?
C30 N3 C20 C19 -0.6(14) . . . . ?
C30 N3 C20 N5 177.4(10) . . . . ?
C30 N7 C16 N4 0.6(12) . . . . ?
C30 N7 C16 C29 -179.6(10) . . . . ?
C31 N8 C10 C11 -169.1(9) . . . . ?
C31 N8 C10 C15 6.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92806
2 0.07194

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2171673'
loop_
_audit_author_name
_audit_author_address
'weilin song'
;Northeast Normal University
China
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H24 F4 Ir N8, F6 P'
_chemical_formula_sum            'C37 H24 F10 Ir N8 P'
_chemical_formula_weight         993.81
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   10.2934(19)
_cell_length_b                   16.296(3)
_cell_length_c                   24.178(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4055.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9311
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      62.660
_cell_measurement_theta_min      3.271
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.494
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30745
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        62.756
_diffrn_reflns_theta_max         62.756
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6037
_reflns_number_total             6484
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     1596
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.077
_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)+(0.0395P)²+7.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.985(16)
 0.015(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C18
\\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C29 \\sim C31 \\sim C33 \\sim C34 \\sim C35 \\sim C28 \\sim C30
\\sim C32 \\sim C37 \\sim C17 \\sim C36 \\sim N1 \\sim N2 \\sim N3 \\sim N4
\\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim
F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9 \\sim F10: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.03
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C29(H29),
  C33(H33), C34(H34), C35(H35), C28(H28), C32(H32), C37(H37), C17(H17), C36(H36)
4.b Fitted hexagon refined as free rotating group:
 C35(C28,C30,C32,C37,C17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ir1 Ir 0.03289(3) -0.04451(2) 1.10947(2) 0.03943(13) Uani 1 1 d . . . . .
F1 F 0.1821(8) 0.0638(5) 0.9167(3) 0.092(2) Uani 1 1 d . U . . .
F2 F 0.5250(7) 0.0105(5) 1.0375(4) 0.100(2) Uani 1 1 d . U . . .
F3 F 0.2758(9) -0.3247(5) 1.1173(5) 0.124(3) Uani 1 1 d . U . . .
F4 F -0.0484(11) -0.3123(5) 0.9797(4) 0.116(3) Uani 1 1 d . U . . .
N1 N 0.0051(7) 0.0724(5) 1.1483(3) 0.0496(15) Uani 1 1 d . U . . .
N2 N -0.1454(8) -0.0576(5) 1.1558(3) 0.0515(15) Uani 1 1 d . U . . .
N3 N 0.0009(8) 0.0158(5) 0.9990(3) 0.0536(16) Uani 1 1 d . U . . .
N4 N -0.0702(7) -0.0076(5) 1.0438(3) 0.0490(15) Uani 1 1 d . U . . .
N5 N -0.3594(9) -0.0673(6) 1.1720(4) 0.0628(18) Uani 1 1 d . U . . .
N6 N -0.1964(8) 0.0199(5) 1.1687(4) 0.0537(16) Uani 1 1 d . U . . .
N7 N 0.1521(9) -0.0908(6) 1.1673(4) 0.0624(17) Uani 1 1 d . U . . .
N8 N 0.2058(9) -0.1664(6) 1.1522(4) 0.0657(18) Uani 1 1 d . U . . .
C1 C 0.1773(10) -0.0130(7) 1.0593(5) 0.0544(17) Uani 1 1 d . U . . .
C2 C 0.0562(11) -0.1582(7) 1.0786(5) 0.0600(17) Uani 1 1 d . U . . .
C3 C 0.3114(10) -0.0130(7) 1.0689(5) 0.0582(19) Uani 1 1 d . U . . .
H3 H 0.344501 -0.028972 1.103038 0.070 Uiso 1 1 calc R . . . .
C4 C -0.2463(11) -0.1060(7) 1.1586(5) 0.0561(18) Uani 1 1 d . U . . .
C5 C -0.1091(10) 0.0848(7) 1.1721(5) 0.0554(18) Uani 1 1 d . U . . .
C6 C 0.1517(11) -0.2040(7) 1.1068(6) 0.0670(18) Uani 1 1 d . U . . .
C7 C -0.1942(11) -0.0019(7) 1.0286(5) 0.0550(19) Uani 1 1 d . U . . .
H7 H -0.264605 -0.013036 1.051471 0.066 Uiso 1 1 calc R . . . .
C8 C -0.0786(10) 0.0327(7) 0.9566(5) 0.062(2) Uani 1 1 d . U . . .
H8 H -0.053787 0.048381 0.921113 0.074 Uiso 1 1 calc R . . . .
C9 C -0.0485(11) 0.2182(7) 1.2009(5) 0.061(2) Uani 1 1 d . U . . .
H9 H -0.066755 0.267533 1.218507 0.073 Uiso 1 1 calc R . . . .
C10 C 0.1368(10) 0.0136(7) 1.0070(5) 0.0533(18) Uani 1 1 d . U . . .
C11 C -0.1396(11) 0.1577(7) 1.1995(5) 0.062(2) Uani 1 1 d . U . . .
H11 H -0.220024 0.164825 1.216334 0.074 Uiso 1 1 calc R . . . .
C12 C -0.3137(14) -0.3175(8) 1.1043(6) 0.081(3) Uani 1 1 d . U . . .
H12 H -0.371279 -0.344364 1.080825 0.097 Uiso 1 1 calc R . . . .
C13 C -0.2035(11) 0.0224(7) 0.9752(5) 0.061(2) Uani 1 1 d . U . . .
H13 H -0.279512 0.030582 0.955132 0.073 Uiso 1 1 calc R . . . .
C14 C 0.3554(11) 0.0368(8) 0.9756(5) 0.066(2) Uani 1 1 d . U . . .
H14 H 0.414633 0.051852 0.948416 0.079 Uiso 1 1 calc R . . . .
C15 C -0.3326(13) -0.2333(8) 1.1170(5) 0.073(2) Uani 1 1 d . U . . .
H15 H -0.405127 -0.204761 1.104570 0.087 Uiso 1 1 calc R . . . .
C16 C 0.2253(10) 0.0393(8) 0.9666(4) 0.059(2) Uani 1 1 d . U . . .
C18 C -0.2366(12) -0.1953(7) 1.1492(5) 0.0601(19) Uani 1 1 d . U . . .
C19 C -0.0075(11) -0.1962(7) 1.0352(5) 0.0612(19) Uani 1 1 d . U . . .
H19 H -0.068495 -0.166686 1.014973 0.073 Uiso 1 1 calc R . . . .
C20 C 0.2112(11) -0.0670(8) 1.2134(5) 0.071(2) Uani 1 1 d . U . . .
H20 H 0.195563 -0.018351 1.232387 0.085 Uiso 1 1 calc R . . . .
C21 C -0.1349(12) -0.2387(7) 1.1696(5) 0.0641(19) Uani 1 1 d . U . . .
H21 H -0.073895 -0.211705 1.191392 0.077 Uiso 1 1 calc R . . . .
C22 C 0.3949(11) 0.0113(8) 1.0263(5) 0.065(2) Uani 1 1 d . U . . .
C23 C 0.0964(11) 0.1312(7) 1.1505(5) 0.0599(19) Uani 1 1 d . U . . .
H23 H 0.177626 0.121864 1.134906 0.072 Uiso 1 1 calc R . . . .
C24 C -0.2111(14) -0.3589(9) 1.1265(5) 0.082(3) Uani 1 1 d . U . . .
H24 H -0.203299 -0.414694 1.119219 0.098 Uiso 1 1 calc R . . . .
C25 C 0.0172(14) -0.2761(8) 1.0214(5) 0.076(2) Uani 1 1 d . U . . .
C26 C 0.1813(13) -0.2846(8) 1.0886(6) 0.072(2) Uani 1 1 d . U . . .
C27 C 0.3008(13) -0.1272(9) 1.2285(6) 0.082(3) Uani 1 1 d . U . . .
H27 H 0.354479 -0.125585 1.259448 0.098 Uiso 1 1 calc R . . . .
C29 C 0.0703(11) 0.2065(7) 1.1763(5) 0.064(2) Uani 1 1 d . U . . .
H29 H 0.132511 0.247862 1.176677 0.076 Uiso 1 1 calc R . . . .
C31 C -0.3263(11) 0.0107(7) 1.1776(5) 0.0637(19) Uani 1 1 d . U . . .
C33 C -0.1186(13) -0.3220(8) 1.1593(5) 0.072(2) Uani 1 1 d . U . . .
H33 H -0.048805 -0.351237 1.173757 0.086 Uiso 1 1 calc R . . . .
C34 C 0.1151(14) -0.3196(8) 1.0470(6) 0.077(2) Uani 1 1 d . U . . .
H34 H 0.134990 -0.372585 1.035600 0.092 Uiso 1 1 calc R . . . .
C35 C -0.5634(9) 0.1487(6) 1.2520(3) 0.096(3) Uani 1 1 d . U . . .
H35 H -0.606770 0.151393 1.285717 0.115 Uiso 1 1 calc R . . . .
C28 C -0.4814(9) 0.0830(5) 1.2407(3) 0.088(2) Uani 1 1 d G U . . .
H28 H -0.470000 0.041746 1.266867 0.106 Uiso 1 1 calc R . . . .
C30 C -0.4166(8) 0.0789(5) 1.1904(4) 0.072(2) Uani 1 1 d G U . . .
C32 C -0.4337(8) 0.1406(6) 1.1513(3) 0.084(2) Uani 1 1 d G U . . .
H32 H -0.390319 0.137876 1.117625 0.101 Uiso 1 1 calc R . . . .
C37 C -0.5156(9) 0.2063(5) 1.1626(4) 0.100(3) Uani 1 1 d G U . . .
H37 H -0.527088 0.247524 1.136474 0.119 Uiso 1 1 calc R . . . .
C17 C -0.5805(9) 0.2103(5) 1.2130(4) 0.100(3) Uani 1 1 d G U . . .
H17 H -0.635314 0.254284 1.220519 0.120 Uiso 1 1 calc R . . . .
C36 C 0.2967(13) -0.1886(9) 1.1906(6) 0.079(2) Uani 1 1 d . U . . .
H36 H 0.346123 -0.236414 1.190740 0.095 Uiso 1 1 calc R . . . .
P1 P -0.3872(5) 0.0467(2) 0.82517(12) 0.0843(11) Uani 1 1 d . . . . .
F5 F -0.4142(11) -0.0148(5) 0.8742(3) 0.115(3) Uani 1 1 d . U . . .
F6 F -0.3708(15) 0.1100(6) 0.7778(3) 0.143(4) Uani 1 1 d . U . . .
F7 F -0.4514(19) -0.0130(7) 0.7839(4) 0.180(5) Uani 1 1 d . U . . .
F8 F -0.5200(17) 0.0882(9) 0.8391(6) 0.205(5) Uani 1 1 d . U . . .
F9 F -0.3226(17) 0.1077(7) 0.8651(4) 0.168(4) Uani 1 1 d . U . . .
F10 F -0.2653(18) 0.0041(10) 0.8115(8) 0.214(6) Uani 1 1 d . 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
Ir1 N1 2.142(8) . ?
Ir1 N2 2.161(8) . ?
Ir1 N4 2.003(8) . ?
Ir1 N7 2.007(10) . ?
Ir1 C1 1.986(11) . ?
Ir1 C2 2.012(11) . ?
F1 C16 1.346(13) . ?
F2 C22 1.367(13) . ?
F3 C26 1.362(16) . ?
F4 C25 1.348(16) . ?
N1 C5 1.324(13) . ?
N1 C23 1.344(13) . ?
N2 N6 1.403(12) . ?
N2 C4 1.306(13) . ?
N3 N4 1.362(11) . ?
N3 C8 1.341(13) . ?
N3 C10 1.413(13) . ?
N4 C7 1.331(13) . ?
N5 C4 1.363(14) . ?
N5 C31 1.323(15) . ?
N6 C5 1.390(14) . ?
N6 C31 1.362(14) . ?
N7 N8 1.399(13) . ?
N7 C20 1.328(15) . ?
N8 C6 1.376(16) . ?
N8 C36 1.368(16) . ?
C1 C3 1.400(15) . ?
C1 C10 1.399(16) . ?
C2 C6 1.410(16) . ?
C2 C19 1.383(15) . ?
C3 C22 1.398(16) . ?
C4 C18 1.476(16) . ?
C5 C11 1.397(15) . ?
C6 C26 1.418(17) . ?
C7 C13 1.353(15) . ?
C8 C13 1.373(15) . ?
C9 C11 1.360(16) . ?
C9 C29 1.373(16) . ?
C10 C16 1.400(15) . ?
C12 C15 1.418(18) . ?
C12 C24 1.36(2) . ?
C14 C16 1.358(14) . ?
C14 C22 1.355(17) . ?
C15 C18 1.402(16) . ?
C18 C21 1.356(16) . ?
C19 C25 1.369(16) . ?
C20 C27 1.396(18) . ?
C21 C33 1.390(16) . ?
C23 C29 1.401(15) . ?
C24 C33 1.378(18) . ?
C25 C34 1.378(19) . ?
C26 C34 1.342(19) . ?
C27 C36 1.36(2) . ?
C31 C30 1.482(13) . ?
C35 C28 1.3900 . ?
C35 C17 1.3900 . ?
C28 C30 1.3900 . ?
C30 C32 1.3900 . ?
C32 C37 1.3900 . ?
C37 C17 1.3900 . ?
P1 F5 1.577(8) . ?
P1 F6 1.551(9) . ?
P1 F7 1.541(12) . ?
P1 F8 1.563(15) . ?
P1 F9 1.537(12) . ?
P1 F10 1.470(15) . ?

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 N2 75.4(3) . . ?
N4 Ir1 N1 90.6(3) . . ?
N4 Ir1 N2 89.5(3) . . ?
N4 Ir1 N7 171.6(4) . . ?
N4 Ir1 C2 92.6(4) . . ?
N7 Ir1 N1 96.3(4) . . ?
N7 Ir1 N2 96.9(4) . . ?
N7 Ir1 C2 80.8(4) . . ?
C1 Ir1 N1 97.9(4) . . ?
C1 Ir1 N2 167.9(4) . . ?
C1 Ir1 N4 80.5(4) . . ?
C1 Ir1 N7 93.7(4) . . ?
C1 Ir1 C2 85.5(4) . . ?
C2 Ir1 N1 175.7(4) . . ?
C2 Ir1 N2 101.7(4) . . ?
C5 N1 Ir1 116.4(7) . . ?
C5 N1 C23 119.6(9) . . ?
C23 N1 Ir1 123.9(7) . . ?
N6 N2 Ir1 110.1(6) . . ?
C4 N2 Ir1 139.7(7) . . ?
C4 N2 N6 103.6(8) . . ?
N4 N3 C10 114.6(8) . . ?
C8 N3 N4 109.7(8) . . ?
C8 N3 C10 135.6(9) . . ?
N3 N4 Ir1 115.5(6) . . ?
C7 N4 Ir1 138.4(7) . . ?
C7 N4 N3 106.0(8) . . ?
C31 N5 C4 104.4(9) . . ?
C5 N6 N2 117.2(8) . . ?
C31 N6 N2 107.6(8) . . ?
C31 N6 C5 135.1(9) . . ?
N8 N7 Ir1 113.0(8) . . ?
C20 N7 Ir1 139.0(9) . . ?
C20 N7 N8 107.1(10) . . ?
C6 N8 N7 116.1(9) . . ?
C36 N8 N7 109.1(11) . . ?
C36 N8 C6 134.5(11) . . ?
C3 C1 Ir1 129.5(9) . . ?
C10 C1 Ir1 114.1(8) . . ?
C10 C1 C3 116.3(10) . . ?
C6 C2 Ir1 113.0(9) . . ?
C19 C2 Ir1 129.5(9) . . ?
C19 C2 C6 117.4(11) . . ?
C22 C3 C1 118.9(11) . . ?
N2 C4 N5 114.3(10) . . ?
N2 C4 C18 122.2(10) . . ?
N5 C4 C18 123.5(10) . . ?
N1 C5 N6 115.6(9) . . ?
N1 C5 C11 122.4(10) . . ?
N6 C5 C11 122.0(9) . . ?
N8 C6 C2 115.6(10) . . ?
N8 C6 C26 125.0(12) . . ?
C2 C6 C26 119.4(13) . . ?
N4 C7 C13 110.6(10) . . ?
N3 C8 C13 107.2(10) . . ?
C11 C9 C29 120.2(10) . . ?
C1 C10 N3 115.3(9) . . ?
C1 C10 C16 122.0(10) . . ?
C16 C10 N3 122.7(10) . . ?
C9 C11 C5 118.2(11) . . ?
C24 C12 C15 119.9(14) . . ?
C7 C13 C8 106.4(10) . . ?
C22 C14 C16 116.7(11) . . ?
C18 C15 C12 116.8(13) . . ?
F1 C16 C10 120.0(10) . . ?
F1 C16 C14 118.6(10) . . ?
C14 C16 C10 121.4(11) . . ?
C15 C18 C4 118.3(11) . . ?
C21 C18 C4 120.6(11) . . ?
C21 C18 C15 121.1(11) . . ?
C25 C19 C2 121.5(12) . . ?
N7 C20 C27 108.5(12) . . ?
C18 C21 C33 122.5(12) . . ?
F2 C22 C3 116.9(12) . . ?
C14 C22 F2 118.4(11) . . ?
C14 C22 C3 124.6(11) . . ?
N1 C23 C29 120.6(10) . . ?
C12 C24 C33 123.1(14) . . ?
F4 C25 C19 120.4(13) . . ?
F4 C25 C34 118.5(12) . . ?
C19 C25 C34 121.0(13) . . ?
F3 C26 C6 116.1(13) . . ?
C34 C26 F3 122.8(13) . . ?
C34 C26 C6 121.1(13) . . ?
C36 C27 C20 108.7(13) . . ?
C9 C29 C23 119.0(11) . . ?
N5 C31 N6 110.0(10) . . ?
N5 C31 C30 125.5(10) . . ?
N6 C31 C30 124.5(10) . . ?
C24 C33 C21 116.5(13) . . ?
C26 C34 C25 119.4(13) . . ?
C28 C35 C17 120.0 . . ?
C35 C28 C30 120.0 . . ?
C28 C30 C31 121.3(7) . . ?
C32 C30 C31 118.7(7) . . ?
C32 C30 C28 120.0 . . ?
C37 C32 C30 120.0 . . ?
C32 C37 C17 120.0 . . ?
C37 C17 C35 120.0 . . ?
C27 C36 N8 106.5(12) . . ?
F6 P1 F5 175.6(7) . . ?
F6 P1 F8 88.0(7) . . ?
F7 P1 F5 90.6(5) . . ?
F7 P1 F6 89.3(6) . . ?
F7 P1 F8 92.1(10) . . ?
F8 P1 F5 87.6(7) . . ?
F9 P1 F5 90.9(5) . . ?
F9 P1 F6 89.2(6) . . ?
F9 P1 F7 178.5(6) . . ?
F9 P1 F8 87.9(9) . . ?
F10 P1 F5 91.2(7) . . ?
F10 P1 F6 93.2(8) . . ?
F10 P1 F7 85.6(10) . . ?
F10 P1 F8 177.4(11) . . ?
F10 P1 F9 94.4(11) . . ?

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 C5 N6 0.0(13) . . . . ?
Ir1 N1 C5 C11 179.2(9) . . . . ?
Ir1 N1 C23 C29 179.4(8) . . . . ?
Ir1 N2 N6 C5 -26.0(11) . . . . ?
Ir1 N2 N6 C31 156.7(7) . . . . ?
Ir1 N2 C4 N5 -146.0(9) . . . . ?
Ir1 N2 C4 C18 35.3(18) . . . . ?
Ir1 N4 C7 C13 -174.7(8) . . . . ?
Ir1 N7 N8 C6 -11.8(12) . . . . ?
Ir1 N7 N8 C36 172.9(8) . . . . ?
Ir1 N7 C20 C27 -169.4(10) . . . . ?
Ir1 C1 C3 C22 179.2(9) . . . . ?
Ir1 C1 C10 N3 1.6(12) . . . . ?
Ir1 C1 C10 C16 179.1(9) . . . . ?
Ir1 C2 C6 N8 4.3(13) . . . . ?
Ir1 C2 C6 C26 -178.3(9) . . . . ?
Ir1 C2 C19 C25 -176.9(9) . . . . ?
F3 C26 C34 C25 177.4(12) . . . . ?
F4 C25 C34 C26 -179.9(12) . . . . ?
N1 C5 C11 C9 0.9(18) . . . . ?
N1 C23 C29 C9 2.3(18) . . . . ?
N2 N6 C5 N1 18.0(14) . . . . ?
N2 N6 C5 C11 -161.2(10) . . . . ?
N2 N6 C31 N5 1.1(13) . . . . ?
N2 N6 C31 C30 -177.7(10) . . . . ?
N2 C4 C18 C15 -137.1(12) . . . . ?
N2 C4 C18 C21 40.8(17) . . . . ?
N3 N4 C7 C13 1.5(12) . . . . ?
N3 C8 C13 C7 -1.0(14) . . . . ?
N3 C10 C16 F1 -3.2(18) . . . . ?
N3 C10 C16 C14 179.7(11) . . . . ?
N4 N3 C8 C13 2.0(13) . . . . ?
N4 N3 C10 C1 0.7(13) . . . . ?
N4 N3 C10 C16 -176.8(10) . . . . ?
N4 C7 C13 C8 -0.3(14) . . . . ?
N5 C4 C18 C15 44.2(16) . . . . ?
N5 C4 C18 C21 -137.9(12) . . . . ?
N5 C31 C30 C28 65.3(15) . . . . ?
N5 C31 C30 C32 -116.1(12) . . . . ?
N6 N2 C4 N5 0.2(12) . . . . ?
N6 N2 C4 C18 -178.5(10) . . . . ?
N6 C5 C11 C9 180.0(11) . . . . ?
N6 C31 C30 C28 -116.1(11) . . . . ?
N6 C31 C30 C32 62.5(14) . . . . ?
N7 N8 C6 C2 5.0(15) . . . . ?
N7 N8 C6 C26 -172.3(11) . . . . ?
N7 N8 C36 C27 -0.8(14) . . . . ?
N7 C20 C27 C36 0.4(16) . . . . ?
N8 N7 C20 C27 -0.9(13) . . . . ?
N8 C6 C26 F3 -3.7(18) . . . . ?
N8 C6 C26 C34 173.5(12) . . . . ?
C1 C3 C22 F2 179.8(10) . . . . ?
C1 C3 C22 C14 1.2(19) . . . . ?
C1 C10 C16 F1 179.5(10) . . . . ?
C1 C10 C16 C14 2.4(19) . . . . ?
C2 C6 C26 F3 179.1(11) . . . . ?
C2 C6 C26 C34 -3.7(18) . . . . ?
C2 C19 C25 F4 178.5(11) . . . . ?
C2 C19 C25 C34 -6.0(19) . . . . ?
C3 C1 C10 N3 -177.9(9) . . . . ?
C3 C1 C10 C16 -0.4(16) . . . . ?
C4 N2 N6 C5 176.5(10) . . . . ?
C4 N2 N6 C31 -0.8(11) . . . . ?
C4 N5 C31 N6 -0.9(14) . . . . ?
C4 N5 C31 C30 177.9(11) . . . . ?
C4 C18 C21 C33 -176.7(11) . . . . ?
C5 N1 C23 C29 -2.1(17) . . . . ?
C5 N6 C31 N5 -175.5(12) . . . . ?
C5 N6 C31 C30 6(2) . . . . ?
C6 N8 C36 C27 -174.8(13) . . . . ?
C6 C2 C19 C25 2.5(17) . . . . ?
C6 C26 C34 C25 0(2) . . . . ?
C8 N3 N4 Ir1 175.0(7) . . . . ?
C8 N3 N4 C7 -2.2(11) . . . . ?
C8 N3 C10 C1 -176.2(11) . . . . ?
C8 N3 C10 C16 6.3(19) . . . . ?
C10 N3 N4 Ir1 -2.6(10) . . . . ?
C10 N3 N4 C7 -179.9(9) . . . . ?
C10 N3 C8 C13 179.0(11) . . . . ?
C10 C1 C3 C22 -1.3(16) . . . . ?
C11 C9 C29 C23 -0.8(19) . . . . ?
C12 C15 C18 C4 174.2(12) . . . . ?
C12 C15 C18 C21 -3.7(18) . . . . ?
C12 C24 C33 C21 1(2) . . . . ?
C15 C12 C24 C33 -3(2) . . . . ?
C15 C18 C21 C33 1.2(18) . . . . ?
C16 C14 C22 F2 -177.8(11) . . . . ?
C16 C14 C22 C3 1(2) . . . . ?
C18 C21 C33 C24 0.4(18) . . . . ?
C19 C2 C6 N8 -175.3(10) . . . . ?
C19 C2 C6 C26 2.2(16) . . . . ?
C19 C25 C34 C26 4(2) . . . . ?
C20 N7 N8 C6 176.3(10) . . . . ?
C20 N7 N8 C36 1.1(13) . . . . ?
C20 C27 C36 N8 0.3(16) . . . . ?
C22 C14 C16 F1 -179.6(11) . . . . ?
C22 C14 C16 C10 -2(2) . . . . ?
C23 N1 C5 N6 -178.6(9) . . . . ?
C23 N1 C5 C11 0.5(17) . . . . ?
C24 C12 C15 C18 5(2) . . . . ?
C29 C9 C11 C5 -0.7(18) . . . . ?
C31 N5 C4 N2 0.4(14) . . . . ?
C31 N5 C4 C18 179.1(11) . . . . ?
C31 N6 C5 N1 -165.7(12) . . . . ?
C31 N6 C5 C11 15(2) . . . . ?
C31 C30 C32 C37 -178.6(9) . . . . ?
C35 C28 C30 C31 178.6(9) . . . . ?
C35 C28 C30 C32 0.0 . . . . ?
C28 C35 C17 C37 0.0 . . . . ?
C28 C30 C32 C37 0.0 . . . . ?
C30 C32 C37 C17 0.0 . . . . ?
C32 C37 C17 C35 0.0 . . . . ?
C17 C35 C28 C30 0.0 . . . . ?
C36 N8 C6 C2 178.7(12) . . . . ?
C36 N8 C6 C26 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.985(16)
2 0.015(16)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2171675'
loop_
_audit_author_name
_audit_author_address
'weilin song'
;Northeast Normal University
China
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 F4 Ir N7, 2(F3 P0.5)'
_chemical_formula_sum            'C33 H23 F10 Ir N7 P'
_chemical_formula_weight         930.75
_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 0.0033 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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   20.520(6)
_cell_length_b                   29.923(8)
_cell_length_c                   13.743(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.583(10)
_cell_angle_gamma                90
_cell_volume                     7547(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.065
_cell_measurement_theta_min      2.324
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44731
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.140
_diffrn_reflns_theta_max         25.140
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_temperature      290.56
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5723
_reflns_number_total             6714
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     1393
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.123
_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)+(0.0696P)²+303.4836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_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. Restrained distances
 C18-C19
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F5 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5
\\sim N6 \\sim N7 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim F4 \\sim F6 \\sim F7 \\sim F8 \\sim F9 \\sim F10:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
4.b Fitted pentagon refined as free rotating group:
 N1(C1,C2,C3,N2), C16(C17,N3,N4,C18), C25(C26,N6,N7,C27)
4.c Fitted hexagon refined as free rotating group:
 C4(C5,C6,C7,C8,C9), C10(C11,C12,C13,C14,C15), C20(C21,C22,C23,C24,N5),
 C28(C29,C30,C31,C32,C33)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ir1 Ir 0.22511(3) 0.59900(2) 0.39317(4) 0.0415(2) Uani 1 1 d . . . . .
F1 F 0.2244(7) 0.7174(3) 0.1147(9) 0.085(3) Uani 1 1 d . U . . .
F2 F 0.3347(7) 0.7458(4) 0.6444(10) 0.111(4) Uani 1 1 d . U . . .
F3 F -0.0028(6) 0.6992(4) 0.1137(10) 0.106(4) Uani 1 1 d . U . . .
F5 F 0.1245(7) 0.6801(4) 0.6344(10) 0.105(3) Uani 1 1 d . U . . .
N1 N 0.1300(5) 0.6155(3) 0.4930(9) 0.0661(19) Uani 1 1 d . U . . .
C1 C 0.0668(6) 0.6023(4) 0.5030(9) 0.068(2) Uani 1 1 d G U . . .
H1 H 0.047592 0.616564 0.544454 0.082 Uiso 1 1 calc R . . . .
C2 C 0.0382(5) 0.5634(4) 0.4386(10) 0.067(3) Uani 1 1 d G U . . .
H2 H -0.003069 0.547759 0.430452 0.081 Uiso 1 1 calc R . . . .
C3 C 0.0837(6) 0.5526(3) 0.3887(9) 0.069(2) Uani 1 1 d G U . . .
H3 H 0.077436 0.528675 0.342250 0.083 Uiso 1 1 calc R . . . .
N2 N 0.1404(5) 0.5848(3) 0.4224(9) 0.0639(19) Uani 1 1 d G U . . .
C4 C 0.2339(6) 0.6494(3) 0.4982(9) 0.0648(19) Uani 1 1 d . U . . .
C5 C 0.2867(6) 0.6827(4) 0.5357(10) 0.068(2) Uani 1 1 d G U . . .
H5 H 0.323042 0.683359 0.512810 0.082 Uiso 1 1 calc R . . . .
C6 C 0.2852(6) 0.7150(3) 0.6074(10) 0.077(3) Uani 1 1 d G U . . .
C7 C 0.2309(7) 0.7139(3) 0.6416(9) 0.076(3) Uani 1 1 d G U . . .
H7 H 0.229930 0.735529 0.689618 0.092 Uiso 1 1 calc R . . . .
C8 C 0.1781(6) 0.6806(4) 0.6041(10) 0.070(2) Uani 1 1 d G U . . .
C9 C 0.1796(6) 0.6484(3) 0.5324(10) 0.067(2) Uani 1 1 d G U . . .
C10 C 0.2118(4) 0.6645(4) 0.2321(9) 0.065(2) Uani 1 1 d . U . . .
C11 C 0.1818(6) 0.6970(3) 0.1519(9) 0.067(2) Uani 1 1 d G U . . .
C12 C 0.1087(6) 0.7084(3) 0.1121(8) 0.069(3) Uani 1 1 d G U . . .
H12 H 0.088646 0.730154 0.058494 0.083 Uiso 1 1 calc R . . . .
C13 C 0.0655(4) 0.6873(4) 0.1525(9) 0.071(3) Uani 1 1 d G U . . .
C14 C 0.0955(5) 0.6548(3) 0.2327(9) 0.068(2) Uani 1 1 d G U . . .
H14 H 0.066601 0.640627 0.259699 0.081 Uiso 1 1 calc R . . . .
C15 C 0.1686(6) 0.6434(3) 0.2725(8) 0.0653(19) Uani 1 1 d G U . . .
C16 C 0.3502(7) 0.4946(4) 0.6301(8) 0.080(3) Uani 1 1 d . U . . .
H16 H 0.380311 0.480575 0.695251 0.096 Uiso 1 1 calc R . . . .
C17 C 0.3088(7) 0.4731(2) 0.5288(10) 0.077(2) Uani 1 1 d G U . . .
N3 N 0.2706(6) 0.5064(3) 0.4504(7) 0.0721(19) Uani 1 1 d G U . . .
N4 N 0.2883(6) 0.5486(3) 0.5033(9) 0.0654(18) Uani 1 1 d G U . . .
C18 C 0.3375(7) 0.5413(3) 0.6143(8) 0.078(3) Uani 1 1 d DG U . . .
C19 C 0.3650(12) 0.5799(6) 0.6805(18) 0.099(5) Uani 1 1 d D U . . .
H19A H 0.327267 0.592817 0.694808 0.149 Uiso 1 1 calc GR . . . .
H19B H 0.380658 0.601322 0.643380 0.149 Uiso 1 1 calc GR . . . .
H19C H 0.405444 0.571699 0.748011 0.149 Uiso 1 1 calc GR . . . .
C20 C 0.2378(6) 0.5039(3) 0.3402(7) 0.071(2) Uani 1 1 d . U . . .
C21 C 0.2309(7) 0.4667(3) 0.2758(10) 0.076(2) Uani 1 1 d G U . . .
H21 H 0.250515 0.439426 0.308082 0.091 Uiso 1 1 calc R . . . .
C22 C 0.1945(7) 0.4702(3) 0.1631(9) 0.079(3) Uani 1 1 d G U . . .
H22 H 0.189802 0.445261 0.119990 0.095 Uiso 1 1 calc R . . . .
C23 C 0.1651(7) 0.5109(4) 0.1148(7) 0.079(3) Uani 1 1 d G U . . .
H23 H 0.140758 0.513258 0.039373 0.094 Uiso 1 1 calc R . . . .
C24 C 0.1721(6) 0.5482(3) 0.1792(9) 0.073(2) Uani 1 1 d G U . . .
H24 H 0.152429 0.575420 0.146846 0.088 Uiso 1 1 calc R . . . .
N5 N 0.2085(6) 0.5447(3) 0.2919(8) 0.0652(18) Uani 1 1 d G U . . .
C25 C 0.4031(5) 0.6352(4) 0.3279(11) 0.073(3) Uani 1 1 d . U . . .
H25 H 0.449736 0.634908 0.332561 0.088 Uiso 1 1 calc R . . . .
C26 C 0.3438(6) 0.6618(4) 0.2558(9) 0.073(3) Uani 1 1 d G U . . .
H26 H 0.344811 0.681981 0.204925 0.087 Uiso 1 1 calc R . . . .
N6 N 0.2828(5) 0.6523(3) 0.2749(8) 0.0644(19) Uani 1 1 d G U . . .
N7 N 0.3043(5) 0.6197(3) 0.3588(9) 0.0637(18) Uani 1 1 d G U . . .
C27 C 0.3787(5) 0.6092(3) 0.3916(9) 0.069(2) Uani 1 1 d G U . . .
H27 H 0.406503 0.588872 0.445323 0.083 Uiso 1 1 calc R . . . .
C28 C 0.2991(7) 0.4239(3) 0.4954(12) 0.083(2) Uani 1 1 d . U . . .
C29 C 0.2323(6) 0.4025(4) 0.4605(13) 0.087(2) Uani 1 1 d G U . . .
H29 H 0.191531 0.418623 0.453096 0.104 Uiso 1 1 calc R . . . .
C30 C 0.2263(6) 0.3571(4) 0.4368(12) 0.092(3) Uani 1 1 d G U . . .
H30 H 0.181576 0.342828 0.413500 0.110 Uiso 1 1 calc R . . . .
C31 C 0.2872(7) 0.3331(3) 0.4479(13) 0.093(3) Uani 1 1 d G U . . .
H31 H 0.283215 0.302680 0.432038 0.111 Uiso 1 1 calc R . . . .
C32 C 0.3541(6) 0.3544(4) 0.4827(13) 0.093(3) Uani 1 1 d G U . . .
H32 H 0.394809 0.338328 0.490173 0.111 Uiso 1 1 calc R . . . .
C33 C 0.3600(6) 0.3998(4) 0.5065(12) 0.089(3) Uani 1 1 d G U . . .
H33 H 0.404764 0.414123 0.529769 0.107 Uiso 1 1 calc R . . . .
P1 P 0.500000 0.500000 0.500000 0.082(2) Uani 1 2 d S T P . .
F4 F 0.4901(7) 0.5415(5) 0.5644(13) 0.122(4) Uani 1 1 d . U . . .
F6 F 0.5865(5) 0.5025(5) 0.5670(12) 0.109(4) Uani 1 1 d . U . . .
F7 F 0.4985(7) 0.4686(5) 0.5911(13) 0.120(4) Uani 1 1 d . U . . .
P2 P 0.000000 0.4286(3) 0.250000 0.085(2) Uani 1 2 d S T P . .
F8 F -0.0452(11) 0.4269(8) 0.1245(16) 0.186(7) Uani 1 1 d . U . . .
F9 F -0.0518(11) 0.3927(6) 0.2652(16) 0.163(6) Uani 1 1 d . U . . .
F10 F 0.0470(9) 0.4643(5) 0.2304(15) 0.139(4) Uani 1 1 d . 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
Ir1 N2 1.996(8) . ?
Ir1 C4 2.039(7) . ?
Ir1 C15 2.034(7) . ?
Ir1 N4 2.119(9) . ?
Ir1 N5 2.067(8) . ?
Ir1 N7 1.983(8) . ?
F1 C11 1.343(12) . ?
F2 C6 1.296(13) . ?
F3 C13 1.307(13) . ?
F5 C8 1.338(14) . ?
N1 C1 1.4200 . ?
N1 N2 1.4200 . ?
N1 C9 1.342(11) . ?
C1 C2 1.4200 . ?
C2 C3 1.4200 . ?
C3 N2 1.4200 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 N6 1.355(11) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C16 C17 1.4200 . ?
C16 C18 1.4200 . ?
C17 N3 1.4200 . ?
C17 C28 1.528(12) . ?
N3 N4 1.4200 . ?
N3 C20 1.358(12) . ?
N4 C18 1.4200 . ?
C18 C19 1.422(15) . ?
C20 C21 1.3900 . ?
C20 N5 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 N5 1.3900 . ?
C25 C26 1.4200 . ?
C25 C27 1.4200 . ?
C26 N6 1.4200 . ?
N6 N7 1.4200 . ?
N7 C27 1.4200 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
P1 F4 1.591(13) 5_666 ?
P1 F4 1.591(13) . ?
P1 F6 1.594(10) . ?
P1 F6 1.594(10) 5_666 ?
P1 F7 1.577(15) 5_666 ?
P1 F7 1.577(15) . ?
P2 F8 1.55(2) 2 ?
P2 F8 1.55(2) . ?
P2 F9 1.590(16) 2 ?
P2 F9 1.590(16) . ?
P2 F10 1.542(16) . ?
P2 F10 1.542(15) 2 ?

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 Ir1 C4 79.9(4) . . ?
N2 Ir1 C15 94.2(4) . . ?
N2 Ir1 N4 90.9(4) . . ?
N2 Ir1 N5 94.1(4) . . ?
C4 Ir1 N4 100.9(4) . . ?
C4 Ir1 N5 173.8(4) . . ?
C15 Ir1 C4 86.1(5) . . ?
C15 Ir1 N4 172.1(4) . . ?
C15 Ir1 N5 95.9(4) . . ?
N5 Ir1 N4 77.6(4) . . ?
N7 Ir1 N2 173.6(4) . . ?
N7 Ir1 C4 96.6(4) . . ?
N7 Ir1 C15 80.2(4) . . ?
N7 Ir1 N4 95.0(4) . . ?
N7 Ir1 N5 89.5(4) . . ?
N2 N1 C1 108.0 . . ?
C9 N1 C1 136.5(8) . . ?
C9 N1 N2 115.5(8) . . ?
C2 C1 N1 108.0 . . ?
C1 C2 C3 108.0 . . ?
C2 C3 N2 108.0 . . ?
N1 N2 Ir1 114.3(6) . . ?
N1 N2 C3 108.0 . . ?
C3 N2 Ir1 137.7(6) . . ?
C5 C4 Ir1 126.9(6) . . ?
C5 C4 C9 120.0 . . ?
C9 C4 Ir1 113.1(6) . . ?
C6 C5 C4 120.0 . . ?
F2 C6 C5 120.7(10) . . ?
F2 C6 C7 119.2(10) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C8 120.0 . . ?
F5 C8 C7 120.4(10) . . ?
F5 C8 C9 119.5(10) . . ?
C9 C8 C7 120.0 . . ?
N1 C9 C4 117.2(8) . . ?
N1 C9 C8 122.8(8) . . ?
C8 C9 C4 120.0 . . ?
C11 C10 C15 120.0 . . ?
N6 C10 C11 122.8(8) . . ?
N6 C10 C15 117.2(8) . . ?
F1 C11 C10 119.2(9) . . ?
F1 C11 C12 120.8(9) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
F3 C13 C12 118.2(10) . . ?
F3 C13 C14 121.8(9) . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C10 C15 Ir1 113.0(6) . . ?
C14 C15 Ir1 127.0(6) . . ?
C14 C15 C10 120.0 . . ?
C17 C16 C18 108.0 . . ?
C16 C17 N3 108.0 . . ?
C16 C17 C28 132.2(10) . . ?
N3 C17 C28 119.8(10) . . ?
N4 N3 C17 108.0 . . ?
C20 N3 C17 129.5(9) . . ?
C20 N3 N4 120.4(9) . . ?
N3 N4 Ir1 109.4(6) . . ?
N3 N4 C18 108.0 . . ?
C18 N4 Ir1 142.3(6) . . ?
C16 C18 N4 108.0 . . ?
C16 C18 C19 135.2(13) . . ?
N4 C18 C19 116.7(13) . . ?
N3 C20 C21 127.9(8) . . ?
N3 C20 N5 112.1(8) . . ?
C21 C20 N5 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
N5 C24 C23 120.0 . . ?
C20 N5 Ir1 117.5(6) . . ?
C24 N5 Ir1 122.4(6) . . ?
C24 N5 C20 120.0 . . ?
C26 C25 C27 108.0 . . ?
N6 C26 C25 108.0 . . ?
C10 N6 C26 137.0(8) . . ?
C10 N6 N7 114.9(8) . . ?
C26 N6 N7 108.0 . . ?
N6 N7 Ir1 114.7(6) . . ?
C27 N7 Ir1 137.2(6) . . ?
C27 N7 N6 108.0 . . ?
N7 C27 C25 108.0 . . ?
C29 C28 C17 121.5(9) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C17 118.4(9) . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C28 120.0 . . ?
F4 P1 F4 180.0(10) 5_666 . ?
F4 P1 F6 88.4(7) 5_666 . ?
F4 P1 F6 88.4(7) . 5_666 ?
F4 P1 F6 91.6(7) . . ?
F4 P1 F6 91.6(7) 5_666 5_666 ?
F6 P1 F6 180.0(10) 5_666 . ?
F7 P1 F4 88.3(8) 5_666 5_666 ?
F7 P1 F4 88.3(8) . . ?
F7 P1 F4 91.7(8) . 5_666 ?
F7 P1 F4 91.7(8) 5_666 . ?
F7 P1 F6 91.0(7) 5_666 . ?
F7 P1 F6 91.0(7) . 5_666 ?
F7 P1 F6 89.0(7) . . ?
F7 P1 F6 89.0(7) 5_666 5_666 ?
F7 P1 F7 180.0 5_666 . ?
F8 P2 F8 176.2(19) . 2 ?
F8 P2 F9 86.2(12) 2 . ?
F8 P2 F9 91.3(11) . . ?
F8 P2 F9 86.2(12) . 2 ?
F8 P2 F9 91.3(11) 2 2 ?
F9 P2 F9 94.9(16) . 2 ?
F10 P2 F8 96.2(12) . 2 ?
F10 P2 F8 86.4(10) 2 2 ?
F10 P2 F8 96.2(12) 2 . ?
F10 P2 F8 86.4(10) . . ?
F10 P2 F9 177.2(11) 2 2 ?
F10 P2 F9 86.4(10) 2 . ?
F10 P2 F9 86.4(10) . 2 ?
F10 P2 F9 177.2(11) . . ?
F10 P2 F10 92.3(13) 2 . ?

_olex2_submission_special_instructions 'No special instructions were received'
