# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
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data_songwl20211028_1_0m_sq
_audit_block_doi                 10.5517/ccdc.csd.cc297sn0
_database_code_depnum_ccdc_archive 'CCDC 2122652'
loop_
_audit_author_name
_audit_author_address
'Weilin Song'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-12-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_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         'C66 H40 F8 Ir2 N14, 2(F6 P)'
_chemical_formula_sum            'C66 H0.50 F20 Ir2 N14 P2'
_chemical_formula_weight         1815.64
_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'
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'
H H 0.0000 0.0000 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5106(4)
_cell_length_b                   17.8993(7)
_cell_length_c                   20.5010(8)
_cell_angle_alpha                86.048(2)
_cell_angle_beta                 79.912(2)
_cell_angle_gamma                84.680(2)
_cell_volume                     3775.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31756
_cell_measurement_temperature    173.01
_cell_measurement_theta_max      127.694
_cell_measurement_theta_min      4.384
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.992
_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    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1717
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31756
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        63.848
_diffrn_reflns_theta_max         63.847
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10192
_reflns_number_total             12272
_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 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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         12272
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.062
_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)+(0.0520P)²+28.2519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P2-F23 \\sim P2-F17
 with sigma of 0.02
 P2-F18 \\sim P2-F21
 with sigma of 0.02
 P2-F20 \\sim P2-F22
 with sigma of 0.02
 P2-F19 \\sim P2-F24
 with sigma of 0.02
 F15-F21 \\sim F16-F21
 with sigma of 0.02
 F16-F24 \\sim F15-F24
 with sigma of 0.02
 F15-F19 \\sim F16-F19
 with sigma of 0.02
 F15-F22 \\sim F16-F22
 with sigma of 0.02
 F15-F20 \\sim F16-F20
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F12 \\sim F13 \\sim F7
\\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03 within 3.8A
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 F17, F18, F19, F20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F21, F22, F23, F24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: F17(0.65) F18(0.65) F19(0.65) F20(0.65) F21(0.35) F22(0.35)
 F23(0.35) F24(0.35)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C42(H42), C44(H44), C45(H45), C46(H46), C51(H51), C52(H52), C53(H53), C54(H54),
  C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66)
5.b Fitted hexagon refined as free rotating group:
 C36(C41,C38,C37,C56,C33)
;
_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 0.48368(3) 0.89547(2) 0.22374(2) 0.02782(10) Uani 1 1 d . . . . .
Ir2 Ir 0.20382(3) 0.58890(2) 0.79785(2) 0.02542(10) Uani 1 1 d . . . . .
F1 F -0.0215(5) 0.3585(2) 0.9484(2) 0.0495(12) Uani 1 1 d . . . . .
F2 F -0.2167(4) 0.6030(3) 0.9763(2) 0.0511(12) Uani 1 1 d . . . . .
F3 F 0.8960(10) 1.0567(7) 0.1475(5) 0.159(5) Uani 1 1 d . . . . .
F4 F 0.4866(12) 1.1889(4) 0.1834(4) 0.141(4) Uani 1 1 d . . . . .
F5 F 0.3695(8) 0.7073(5) 1.0015(3) 0.106(3) Uani 1 1 d . . . . .
F6 F 0.6731(8) 0.7735(6) 0.0000(4) 0.135(4) Uani 1 1 d . . . . .
F12 F 0.6043(6) 0.4925(5) 0.9075(4) 0.111(3) Uani 1 1 d . . . . .
F13 F 0.3345(8) 0.9585(4) -0.0144(4) 0.110(3) Uani 1 1 d . . . . .
N1 N 0.1216(6) 0.5825(3) 0.7113(3) 0.0281(13) Uani 1 1 d . . . . .
N2 N 0.3693(6) 0.8053(3) 0.2613(3) 0.0270(13) Uani 1 1 d . . . . .
N3 N 0.4872(6) 0.8890(3) 0.3286(3) 0.0320(14) Uani 1 1 d . . . . .
N4 N 0.3344(6) 0.6445(3) 0.7212(3) 0.0310(14) Uani 1 1 d . . . . .
N5 N 0.2811(6) 0.7321(3) 0.3459(3) 0.0272(13) Uani 1 1 d . . . . .
N6 N 0.0763(6) 0.6765(3) 0.8254(3) 0.0319(14) Uani 1 1 d . . . . .
N7 N 0.1321(6) 0.6052(3) 0.6022(3) 0.0308(14) Uani 1 1 d . . . . .
N8 N 0.3335(7) 0.9745(4) 0.2325(4) 0.056(2) Uani 1 1 d . . . . .
N9 N -0.0208(6) 0.6601(3) 0.8764(3) 0.0384(15) Uani 1 1 d . . . . .
N10 N 0.4226(7) 0.4875(4) 0.8222(4) 0.0510(19) Uani 1 1 d . . . . .
N11 N 0.3305(6) 0.4971(4) 0.7828(3) 0.0377(15) Uani 1 1 d . . . . .
N12 N 0.6383(8) 0.8210(4) 0.2040(3) 0.056(2) Uani 1 1 d . . . . .
N13 N 0.6586(8) 0.8002(5) 0.1382(4) 0.064(2) Uani 1 1 d . . . . .
N14 N 0.3695(11) 1.0502(5) 0.2198(4) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.2957(7) 0.7572(4) 0.2367(3) 0.0282(15) Uani 1 1 d . . . . .
C2 C 0.4267(7) 0.8327(4) 0.3657(3) 0.0292(16) Uani 1 1 d . . . . .
C3 C 0.3580(7) 0.7891(4) 0.3259(3) 0.0283(15) Uani 1 1 d . . . . .
C4 C 0.1570(7) 0.6567(4) 0.2814(4) 0.0349(17) Uani 1 1 d . . . . .
H4 H 0.115551 0.627086 0.317856 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3090(8) 0.5981(5) 0.8701(4) 0.0387(19) Uani 1 1 d . . . . .
C6 C 0.1940(7) 0.6065(4) 0.6559(3) 0.0307(16) Uani 1 1 d . . . . .
C7 C 0.3185(7) 0.6371(4) 0.6580(3) 0.0309(16) Uani 1 1 d . . . . .
C8 C 0.0101(7) 0.5809(4) 0.6269(3) 0.0313(16) Uani 1 1 d . . . . .
C9 C 0.2757(7) 0.7490(4) 0.1722(3) 0.0334(17) Uani 1 1 d . . . . .
H9 H 0.314385 0.779934 0.135994 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0055(7) 0.5669(4) 0.6953(3) 0.0276(15) Uani 1 1 d . . . . .
C11 C 0.2405(7) 0.7110(4) 0.2891(3) 0.0269(15) Uani 1 1 d . . . . .
C12 C -0.0266(7) 0.5823(4) 0.8972(3) 0.0288(16) Uani 1 1 d . . . . .
C13 C 0.2412(7) 0.6984(4) 0.4118(3) 0.0302(16) Uani 1 1 d . . . . .
C14 C 0.0735(7) 0.4588(4) 0.8831(3) 0.0309(16) Uani 1 1 d . . . . .
H14 H 0.140015 0.424193 0.862535 0.037 Uiso 1 1 calc R U . . .
C15 C -0.0943(8) 0.5728(4) 0.5954(4) 0.0393(19) Uani 1 1 d . . . . .
H15 H -0.089189 0.582069 0.548864 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5602(8) 0.9249(5) 0.4247(4) 0.0419(19) Uani 1 1 d . . . . .
H16 H 0.605707 0.958010 0.444698 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5530(8) 0.9333(4) 0.3586(4) 0.0364(18) Uani 1 1 d . . . . .
H17 H 0.596530 0.972272 0.332659 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2958(10) 0.6548(6) 0.9154(4) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.227139 0.693440 0.917078 0.063 Uiso 1 1 calc R U . . .
C19 C -0.2055(8) 0.5507(5) 0.6351(4) 0.043(2) Uani 1 1 d . . . . .
H19 H -0.279100 0.544324 0.615636 0.051 Uiso 1 1 calc R U . . .
C20 C -0.1230(7) 0.5545(4) 0.9446(4) 0.0339(17) Uani 1 1 d . . . . .
C21 C 0.4104(8) 0.6579(5) 0.6052(4) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.399361 0.649754 0.561254 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4987(9) 0.8662(5) 0.4616(4) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.502596 0.858091 0.507519 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3958(8) 0.9320(4) 0.0911(4) 0.0408(19) Uani 1 1 d . . . . .
H23 H 0.328292 0.965740 0.112069 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1213(8) 0.7073(5) 0.5202(4) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.064937 0.735360 0.552806 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1086(7) 0.5437(4) 0.7350(4) 0.0349(17) Uani 1 1 d . . . . .
H25 H -0.113086 0.532966 0.781363 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0640(10) 0.7504(5) 0.8133(4) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.118655 0.777480 0.779870 0.061 Uiso 1 1 calc R U . . .
C27 C 0.4137(8) 0.5437(6) 0.8692(4) 0.050(2) Uani 1 1 d . . . . .
C28 C -0.0250(8) 0.4334(4) 0.9309(4) 0.0337(17) Uani 1 1 d . . . . .
C29 C 0.1556(8) 0.7381(5) 0.4569(4) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.119704 0.786679 0.444748 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2501(9) 0.5937(4) 0.4894(4) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.278865 0.543140 0.500073 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5177(8) 0.6903(5) 0.6154(4) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.580724 0.705477 0.579042 0.062 Uiso 1 1 calc R U . . .
C32 C -0.1258(8) 0.4794(5) 0.9622(4) 0.0373(18) Uani 1 1 d . . . . .
H32 H -0.193498 0.460290 0.994172 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4138(11) 0.9201(6) 0.0203(6) 0.071(3) Uani 1 1 d . . . . .
C35 C 0.2137(10) 0.9853(6) 0.2526(5) 0.060(3) Uani 1 1 d . . . . .
H35 H 0.165842 0.945432 0.273974 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7184(6) 0.9873(4) 0.1806(3) 0.069(3) Uani 1 1 d G U . . .
H36 H 0.771059 0.941145 0.180098 0.083 Uiso 1 1 calc R U . . .
C41 C 0.7751(6) 1.0545(5) 0.1627(4) 0.088(4) Uani 1 1 d G U . . .
C38 C 0.6980(8) 1.1220(4) 0.1633(4) 0.089(4) Uani 1 1 d G U . . .
H38 H 0.736760 1.167895 0.151136 0.107 Uiso 1 1 calc R U . . .
C37 C 0.5643(8) 1.1222(3) 0.1819(4) 0.079(3) Uani 1 1 d G U . . .
C56 C 0.5076(5) 1.0550(3) 0.1998(3) 0.062(3) Uani 1 1 d G . . . .
C33 C 0.5847(6) 0.9875(3) 0.1991(3) 0.044(2) Uani 1 1 d G . . . .
C39 C -0.0400(10) 0.7821(5) 0.8563(5) 0.062(3) Uani 1 1 d . . . . .
H39 H -0.069519 0.833815 0.858036 0.075 Uiso 1 1 calc R U . . .
C40 C 0.3512(9) 0.4403(5) 0.7434(5) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.301555 0.433701 0.710002 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7674(11) 0.7508(7) 0.1287(6) 0.079(3) Uani 1 1 d . . . . .
H42 H 0.805949 0.728920 0.088307 0.094 Uiso 1 1 calc R U . . .
C43 C 0.5001(10) 0.5446(8) 0.9113(6) 0.072(3) Uani 1 1 d . . . . .
C44 C 0.4544(10) 0.3918(6) 0.7571(7) 0.078(3) Uani 1 1 d . . . . .
H44 H 0.487910 0.346890 0.735859 0.093 Uiso 1 1 calc R U . . .
C45 C 0.4876(13) 0.6001(10) 0.9552(6) 0.095(5) Uani 1 1 d . . . . .
H45 H 0.549262 0.601827 0.983748 0.114 Uiso 1 1 calc R U . . .
C46 C 0.2600(16) 1.0982(8) 0.2263(7) 0.104(5) Uani 1 1 d . . . . .
H46 H 0.254860 1.151429 0.220376 0.125 Uiso 1 1 calc R U . . .
C47 C 0.5837(12) 0.8273(8) 0.0295(6) 0.080(4) Uani 1 1 d . . . . .
C48 C 0.3848(12) 0.6528(8) 0.9572(5) 0.071(3) Uani 1 1 d . . . . .
C49 C 0.0749(7) 0.5357(4) 0.8651(3) 0.0255(14) Uani 1 1 d . . . . .
C50 C 0.1694(8) 0.6357(4) 0.5358(3) 0.0327(17) Uani 1 1 d . . . . .
C51 C 0.1974(8) 0.6940(4) 0.1632(4) 0.0373(18) Uani 1 1 d . . . . .
H51 H 0.182634 0.686385 0.119800 0.045 Uiso 1 1 calc R U . . .
C52 C -0.2122(8) 0.5373(5) 0.7051(4) 0.043(2) Uani 1 1 d . . . . .
H52 H -0.291153 0.523441 0.731391 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4326(8) 0.8205(5) 0.4313(4) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.390804 0.780119 0.456097 0.051 Uiso 1 1 calc R U . . .
C54 C 0.2890(8) 0.6270(4) 0.4260(4) 0.0396(19) Uani 1 1 d . . . . .
H54 H 0.347871 0.600213 0.393443 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4833(7) 0.8911(4) 0.1262(3) 0.0318(17) Uani 1 1 d . . . . .
C57 C 0.4387(8) 0.6767(5) 0.7318(4) 0.043(2) Uani 1 1 d . . . . .
H57 H 0.449053 0.683707 0.776057 0.051 Uiso 1 1 calc R U . . .
C58 C 0.4980(9) 0.4219(6) 0.8073(7) 0.072(3) Uani 1 1 d . . . . .
H58 H 0.568089 0.401310 0.828312 0.086 Uiso 1 1 calc R U . . .
C59 C 0.1395(8) 0.6493(4) 0.2168(4) 0.0390(19) Uani 1 1 d . . . . .
H59 H 0.085794 0.612372 0.208575 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5764(8) 0.8414(5) 0.0925(5) 0.053(2) Uani 1 1 d . . . . .
C61 C -0.0915(9) 0.7244(5) 0.8955(5) 0.061(3) Uani 1 1 d . . . . .
H61 H -0.164249 0.728496 0.930175 0.073 Uiso 1 1 calc R U . . .
C62 C 0.7212(9) 0.7789(6) 0.2315(5) 0.059(3) Uani 1 1 d . . . . .
H62 H 0.719516 0.776261 0.278121 0.071 Uiso 1 1 calc R U . . .
C63 C 0.5104(13) 0.8669(7) -0.0080(5) 0.076(3) Uani 1 1 d . . . . .
H63 H 0.522745 0.859589 -0.054195 0.092 Uiso 1 1 calc R U . . .
C64 C 0.5323(9) 0.7003(6) 0.6793(5) 0.054(2) Uani 1 1 d . . . . .
H64 H 0.605530 0.723051 0.687800 0.065 Uiso 1 1 calc R U . . .
C65 C 0.8113(13) 0.7385(7) 0.1898(6) 0.085(4) Uani 1 1 d . . . . .
H65 H 0.886213 0.708934 0.199462 0.102 Uiso 1 1 calc R U . . .
C66 C 0.1555(13) 1.0523(9) 0.2438(8) 0.104(5) Uani 1 1 d . . . . .
H66 H 0.065235 1.066457 0.248032 0.125 Uiso 1 1 calc R U . . .
P1 P 0.2672(5) 0.3596(2) 0.58408(17) 0.1104(15) Uani 1 1 d . . . . .
F7 F 0.3811(12) 0.3376(6) 0.6208(7) 0.172(4) Uani 1 1 d . U . . .
F8 F 0.1902(13) 0.3519(8) 0.6557(5) 0.180(4) Uani 1 1 d . U . . .
F9 F 0.1242(16) 0.3735(9) 0.5603(6) 0.211(5) Uani 1 1 d . U . . .
F10 F 0.2772(16) 0.4423(6) 0.5997(5) 0.189(4) Uani 1 1 d . U . . .
F11 F 0.3099(17) 0.3877(9) 0.5130(6) 0.217(5) Uani 1 1 d . U . . .
F14 F 0.2671(15) 0.2810(7) 0.5658(8) 0.205(4) Uani 1 1 d . U . . .
P2 P 0.2185(3) 0.87363(18) 0.63362(14) 0.0712(8) Uani 1 1 d D . . . .
F15 F 0.2816(8) 0.8206(4) 0.5780(4) 0.112(2) Uani 1 1 d D U . . .
F16 F 0.1597(11) 0.9245(6) 0.6915(5) 0.163(3) Uani 1 1 d D U . . .
F17 F 0.2444(17) 0.8137(9) 0.6867(7) 0.131(5) Uani 0.65 1 d D U P A 1
F18 F 0.3614(14) 0.8939(10) 0.6332(8) 0.130(4) Uani 0.65 1 d D U P A 1
F19 F 0.0850(13) 0.8788(9) 0.6127(8) 0.136(4) Uani 0.65 1 d D U P A 1
F20 F 0.231(2) 0.9474(8) 0.5787(7) 0.146(4) Uani 0.65 1 d D U P A 1
F21 F 0.319(3) 0.9277(12) 0.6121(11) 0.115(5) Uani 0.35 1 d D U P A 2
F22 F 0.129(3) 0.9187(16) 0.5836(10) 0.134(5) Uani 0.35 1 d D U P A 2
F23 F 0.303(3) 0.8357(16) 0.6838(13) 0.115(5) Uani 0.35 1 d D U P A 2
F24 F 0.115(2) 0.8118(11) 0.6589(9) 0.114(5) Uani 0.35 1 d D U P A 2


_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 2.123(5) . ?
Ir1 N3 2.151(6) . ?
Ir1 N8 2.012(8) . ?
Ir1 N12 2.005(7) . ?
Ir1 C33 2.030(4) . ?
Ir1 C55 2.007(7) . ?
Ir2 N1 2.119(5) . ?
Ir2 N4 2.150(6) . ?
Ir2 N6 2.011(6) . ?
Ir2 N11 2.022(6) . ?
Ir2 C5 2.021(7) . ?
Ir2 C49 2.012(7) . ?
F1 C28 1.363(8) . ?
F2 C20 1.356(9) . ?
F3 C41 1.258(10) . ?
F4 C37 1.381(11) . ?
F5 C48 1.358(13) . ?
F6 C47 1.375(13) . ?
F12 C43 1.365(14) . ?
F13 C34 1.307(12) . ?
N1 C6 1.321(9) . ?
N1 C10 1.375(9) . ?
N2 C1 1.384(9) . ?
N2 C3 1.323(8) . ?
N3 C2 1.357(9) . ?
N3 C17 1.343(9) . ?
N4 C7 1.352(9) . ?
N4 C57 1.342(10) . ?
N5 C3 1.355(9) . ?
N5 C11 1.396(9) . ?
N5 C13 1.450(8) . ?
N6 N9 1.364(8) . ?
N6 C26 1.327(10) . ?
N7 C6 1.377(9) . ?
N7 C8 1.391(9) . ?
N7 C50 1.434(9) . ?
N8 N14 1.436(11) . ?
N8 C35 1.255(12) . ?
N9 C12 1.430(9) . ?
N9 C61 1.354(11) . ?
N10 N11 1.359(10) . ?
N10 C27 1.426(13) . ?
N10 C58 1.376(12) . ?
N11 C40 1.319(11) . ?
N12 N13 1.398(11) . ?
N12 C62 1.281(11) . ?
N13 C42 1.374(13) . ?
N13 C60 1.497(13) . ?
N14 C56 1.446(12) . ?
N14 C46 1.364(15) . ?
C1 C9 1.394(10) . ?
C1 C11 1.386(9) . ?
C2 C3 1.481(10) . ?
C2 C53 1.360(10) . ?
C4 H4 0.9500 . ?
C4 C11 1.402(10) . ?
C4 C59 1.386(10) . ?
C5 C18 1.404(12) . ?
C5 C27 1.398(13) . ?
C6 C7 1.473(10) . ?
C7 C21 1.375(10) . ?
C8 C10 1.400(10) . ?
C8 C15 1.391(10) . ?
C9 H9 0.9500 . ?
C9 C51 1.383(10) . ?
C10 C25 1.407(10) . ?
C12 C20 1.379(10) . ?
C12 C49 1.391(10) . ?
C13 C29 1.360(11) . ?
C13 C54 1.360(10) . ?
C14 H14 0.9500 . ?
C14 C28 1.382(10) . ?
C14 C49 1.401(10) . ?
C15 H15 0.9500 . ?
C15 C19 1.375(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(10) . ?
C16 C22 1.393(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C48 1.371(14) . ?
C19 H19 0.9500 . ?
C19 C52 1.430(11) . ?
C20 C32 1.370(11) . ?
C21 H21 0.9500 . ?
C21 C31 1.368(12) . ?
C22 H22 0.9500 . ?
C22 C53 1.366(11) . ?
C23 H23 0.9500 . ?
C23 C34 1.458(14) . ?
C23 C55 1.390(11) . ?
C24 H24 0.9500 . ?
C24 C29 1.376(11) . ?
C24 C50 1.371(11) . ?
C25 H25 0.9500 . ?
C25 C52 1.357(11) . ?
C26 H26 0.9500 . ?
C26 C39 1.383(13) . ?
C27 C43 1.359(13) . ?
C28 C32 1.374(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C50 1.374(11) . ?
C30 C54 1.402(10) . ?
C31 H31 0.9500 . ?
C31 C64 1.371(12) . ?
C32 H32 0.9500 . ?
C34 C63 1.402(17) . ?
C35 H35 0.9500 . ?
C35 C66 1.309(16) . ?
C36 H36 0.9500 . ?
C36 C41 1.3900 . ?
C36 C33 1.3900 . ?
C41 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C56 1.3900 . ?
C56 C33 1.3900 . ?
C39 H39 0.9500 . ?
C39 C61 1.356(13) . ?
C40 H40 0.9500 . ?
C40 C44 1.382(14) . ?
C42 H42 0.9500 . ?
C42 C65 1.405(17) . ?
C43 C45 1.369(19) . ?
C44 H44 0.9500 . ?
C44 C58 1.359(17) . ?
C45 H45 0.9500 . ?
C45 C48 1.364(19) . ?
C46 H46 0.9500 . ?
C46 C66 1.41(2) . ?
C47 C60 1.321(14) . ?
C47 C63 1.310(17) . ?
C51 H51 0.9500 . ?
C51 C59 1.396(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.383(11) . ?
C57 H57 0.9500 . ?
C57 C64 1.395(11) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C65 1.351(15) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
P1 F7 1.531(13) . ?
P1 F8 1.551(12) . ?
P1 F9 1.652(14) . ?
P1 F10 1.553(12) . ?
P1 F11 1.514(13) . ?
P1 F14 1.482(12) . ?
P2 F15 1.552(7) . ?
P2 F16 1.551(9) . ?
P2 F17 1.516(11) . ?
P2 F18 1.576(13) . ?
P2 F19 1.531(14) . ?
P2 F20 1.675(15) . ?
P2 F21 1.487(16) . ?
P2 F22 1.632(19) . ?
P2 F23 1.555(17) . ?
P2 F24 1.622(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 N3 75.9(2) . . ?
N8 Ir1 N2 94.9(3) . . ?
N8 Ir1 N3 92.7(3) . . ?
N8 Ir1 C33 81.5(3) . . ?
N12 Ir1 N2 89.1(3) . . ?
N12 Ir1 N3 93.5(3) . . ?
N12 Ir1 N8 173.3(3) . . ?
N12 Ir1 C33 95.2(3) . . ?
N12 Ir1 C55 82.7(3) . . ?
C33 Ir1 N2 172.7(2) . . ?
C33 Ir1 N3 97.9(2) . . ?
C55 Ir1 N2 100.3(2) . . ?
C55 Ir1 N3 174.7(3) . . ?
C55 Ir1 N8 91.3(3) . . ?
C55 Ir1 C33 86.1(2) . . ?
N1 Ir2 N4 76.1(2) . . ?
N6 Ir2 N1 90.0(2) . . ?
N6 Ir2 N4 99.6(2) . . ?
N6 Ir2 N11 172.6(2) . . ?
N6 Ir2 C5 94.5(3) . . ?
N6 Ir2 C49 80.4(3) . . ?
N11 Ir2 N1 96.2(2) . . ?
N11 Ir2 N4 85.9(2) . . ?
C5 Ir2 N1 170.7(3) . . ?
C5 Ir2 N4 95.1(3) . . ?
C5 Ir2 N11 80.0(3) . . ?
C49 Ir2 N1 100.2(2) . . ?
C49 Ir2 N4 176.3(2) . . ?
C49 Ir2 N11 94.4(3) . . ?
C49 Ir2 C5 88.5(3) . . ?
C6 N1 Ir2 114.4(5) . . ?
C6 N1 C10 107.0(6) . . ?
C10 N1 Ir2 138.2(4) . . ?
C1 N2 Ir1 137.2(4) . . ?
C3 N2 Ir1 115.9(4) . . ?
C3 N2 C1 106.9(6) . . ?
C2 N3 Ir1 117.4(4) . . ?
C17 N3 Ir1 124.3(5) . . ?
C17 N3 C2 118.2(6) . . ?
C7 N4 Ir2 116.6(5) . . ?
C57 N4 Ir2 124.0(5) . . ?
C57 N4 C7 118.7(6) . . ?
C3 N5 C11 106.2(5) . . ?
C3 N5 C13 129.9(6) . . ?
C11 N5 C13 123.9(5) . . ?
N9 N6 Ir2 114.6(4) . . ?
C26 N6 Ir2 138.3(6) . . ?
C26 N6 N9 106.6(6) . . ?
C6 N7 C8 106.3(6) . . ?
C6 N7 C50 128.9(6) . . ?
C8 N7 C50 123.9(6) . . ?
N14 N8 Ir1 114.5(6) . . ?
C35 N8 Ir1 143.6(7) . . ?
C35 N8 N14 101.3(8) . . ?
N6 N9 C12 116.0(6) . . ?
C61 N9 N6 109.2(6) . . ?
C61 N9 C12 134.8(7) . . ?
N11 N10 C27 114.5(7) . . ?
N11 N10 C58 108.8(9) . . ?
C58 N10 C27 136.7(9) . . ?
N10 N11 Ir2 115.9(5) . . ?
C40 N11 Ir2 137.4(6) . . ?
C40 N11 N10 106.7(7) . . ?
N13 N12 Ir1 111.9(6) . . ?
C62 N12 Ir1 142.5(7) . . ?
C62 N12 N13 105.2(8) . . ?
N12 N13 C60 117.7(7) . . ?
C42 N13 N12 107.9(9) . . ?
C42 N13 C60 133.7(9) . . ?
N8 N14 C56 113.4(8) . . ?
C46 N14 N8 109.0(11) . . ?
C46 N14 C56 137.5(11) . . ?
N2 C1 C9 131.0(6) . . ?
N2 C1 C11 108.1(6) . . ?
C11 C1 C9 120.9(6) . . ?
N3 C2 C3 111.9(6) . . ?
N3 C2 C53 121.5(7) . . ?
C53 C2 C3 126.6(6) . . ?
N2 C3 N5 112.0(6) . . ?
N2 C3 C2 118.8(6) . . ?
N5 C3 C2 129.2(6) . . ?
C11 C4 H4 122.5 . . ?
C59 C4 H4 122.5 . . ?
C59 C4 C11 115.1(7) . . ?
C18 C5 Ir2 128.0(7) . . ?
C27 C5 Ir2 113.6(6) . . ?
C27 C5 C18 118.1(8) . . ?
N1 C6 N7 111.6(6) . . ?
N1 C6 C7 120.2(6) . . ?
N7 C6 C7 127.9(6) . . ?
N4 C7 C6 111.2(6) . . ?
N4 C7 C21 121.3(7) . . ?
C21 C7 C6 127.5(7) . . ?
N7 C8 C10 106.2(6) . . ?
N7 C8 C15 130.9(6) . . ?
C15 C8 C10 122.9(7) . . ?
C1 C9 H9 121.4 . . ?
C51 C9 C1 117.2(7) . . ?
C51 C9 H9 121.4 . . ?
N1 C10 C8 108.8(6) . . ?
N1 C10 C25 131.4(6) . . ?
C8 C10 C25 119.8(6) . . ?
N5 C11 C4 130.4(6) . . ?
C1 C11 N5 106.8(6) . . ?
C1 C11 C4 122.8(6) . . ?
C20 C12 N9 124.2(7) . . ?
C20 C12 C49 121.8(7) . . ?
C49 C12 N9 114.0(6) . . ?
C29 C13 N5 119.4(6) . . ?
C29 C13 C54 122.1(7) . . ?
C54 C13 N5 118.5(7) . . ?
C28 C14 H14 120.1 . . ?
C28 C14 C49 119.8(7) . . ?
C49 C14 H14 120.1 . . ?
C8 C15 H15 121.7 . . ?
C19 C15 C8 116.6(7) . . ?
C19 C15 H15 121.7 . . ?
C17 C16 H16 121.2 . . ?
C17 C16 C22 117.7(7) . . ?
C22 C16 H16 121.2 . . ?
N3 C17 C16 123.1(7) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C5 C18 H18 120.9 . . ?
C48 C18 C5 118.1(11) . . ?
C48 C18 H18 120.9 . . ?
C15 C19 H19 119.4 . . ?
C15 C19 C52 121.2(7) . . ?
C52 C19 H19 119.4 . . ?
F2 C20 C12 119.3(7) . . ?
F2 C20 C32 118.5(7) . . ?
C32 C20 C12 122.2(7) . . ?
C7 C21 H21 119.8 . . ?
C31 C21 C7 120.3(8) . . ?
C31 C21 H21 119.8 . . ?
C16 C22 H22 120.2 . . ?
C53 C22 C16 119.5(7) . . ?
C53 C22 H22 120.2 . . ?
C34 C23 H23 121.9 . . ?
C55 C23 H23 121.9 . . ?
C55 C23 C34 116.1(9) . . ?
C29 C24 H24 120.3 . . ?
C50 C24 H24 120.3 . . ?
C50 C24 C29 119.3(7) . . ?
C10 C25 H25 121.0 . . ?
C52 C25 C10 117.9(7) . . ?
C52 C25 H25 121.0 . . ?
N6 C26 H26 125.0 . . ?
N6 C26 C39 110.1(8) . . ?
C39 C26 H26 125.0 . . ?
C5 C27 N10 115.8(7) . . ?
C43 C27 N10 122.6(10) . . ?
C43 C27 C5 121.5(10) . . ?
F1 C28 C14 118.2(7) . . ?
F1 C28 C32 118.0(7) . . ?
C32 C28 C14 123.8(7) . . ?
C13 C29 C24 119.5(7) . . ?
C13 C29 H29 120.3 . . ?
C24 C29 H29 120.3 . . ?
C50 C30 H30 120.8 . . ?
C50 C30 C54 118.5(7) . . ?
C54 C30 H30 120.8 . . ?
C21 C31 H31 120.7 . . ?
C21 C31 C64 118.7(8) . . ?
C64 C31 H31 120.7 . . ?
C20 C32 C28 116.0(7) . . ?
C20 C32 H32 122.0 . . ?
C28 C32 H32 122.0 . . ?
F13 C34 C23 117.8(12) . . ?
F13 C34 C63 122.0(12) . . ?
C63 C34 C23 120.1(9) . . ?
N8 C35 H35 120.3 . . ?
N8 C35 C66 119.3(11) . . ?
C66 C35 H35 120.3 . . ?
C41 C36 H36 120.0 . . ?
C41 C36 C33 120.0 . . ?
C33 C36 H36 120.0 . . ?
F3 C41 C36 121.8(8) . . ?
F3 C41 C38 118.1(8) . . ?
C36 C41 C38 120.0 . . ?
C41 C38 H38 120.0 . . ?
C37 C38 C41 120.0 . . ?
C37 C38 H38 120.0 . . ?
F4 C37 C38 120.7(7) . . ?
F4 C37 C56 119.3(7) . . ?
C38 C37 C56 120.0 . . ?
C37 C56 N14 123.6(5) . . ?
C37 C56 C33 120.0 . . ?
C33 C56 N14 116.4(6) . . ?
C36 C33 Ir1 125.8(3) . . ?
C56 C33 Ir1 114.1(3) . . ?
C56 C33 C36 120.0 . . ?
C26 C39 H39 126.9 . . ?
C61 C39 C26 106.2(8) . . ?
C61 C39 H39 126.9 . . ?
N11 C40 H40 124.4 . . ?
N11 C40 C44 111.1(10) . . ?
C44 C40 H40 124.4 . . ?
N13 C42 H42 126.3 . . ?
N13 C42 C65 107.5(10) . . ?
C65 C42 H42 126.3 . . ?
F12 C43 C45 119.3(11) . . ?
C27 C43 F12 120.3(12) . . ?
C27 C43 C45 120.3(12) . . ?
C40 C44 H44 127.2 . . ?
C58 C44 C40 105.6(10) . . ?
C58 C44 H44 127.2 . . ?
C43 C45 H45 120.7 . . ?
C48 C45 C43 118.6(11) . . ?
C48 C45 H45 120.7 . . ?
N14 C46 H46 127.1 . . ?
N14 C46 C66 105.7(11) . . ?
C66 C46 H46 127.1 . . ?
C60 C47 F6 121.2(13) . . ?
C63 C47 F6 117.7(11) . . ?
C63 C47 C60 121.0(11) . . ?
F5 C48 C18 117.5(13) . . ?
F5 C48 C45 119.4(11) . . ?
C45 C48 C18 123.2(11) . . ?
C12 C49 Ir2 114.7(5) . . ?
C12 C49 C14 116.5(6) . . ?
C14 C49 Ir2 128.9(5) . . ?
C24 C50 N7 118.0(7) . . ?
C24 C50 C30 121.5(7) . . ?
C30 C50 N7 120.5(7) . . ?
C9 C51 H51 119.4 . . ?
C9 C51 C59 121.1(7) . . ?
C59 C51 H51 119.4 . . ?
C19 C52 H52 119.2 . . ?
C25 C52 C19 121.6(8) . . ?
C25 C52 H52 119.2 . . ?
C2 C53 C22 120.0(7) . . ?
C2 C53 H53 120.0 . . ?
C22 C53 H53 120.0 . . ?
C13 C54 C30 118.9(7) . . ?
C13 C54 H54 120.5 . . ?
C30 C54 H54 120.5 . . ?
C23 C55 Ir1 125.4(6) . . ?
C60 C55 Ir1 116.2(6) . . ?
C60 C55 C23 118.4(8) . . ?
N4 C57 H57 119.2 . . ?
N4 C57 C64 121.5(8) . . ?
C64 C57 H57 119.2 . . ?
N10 C58 H58 126.1 . . ?
C44 C58 N10 107.8(9) . . ?
C44 C58 H58 126.1 . . ?
C4 C59 C51 122.8(7) . . ?
C4 C59 H59 118.6 . . ?
C51 C59 H59 118.6 . . ?
C47 C60 N13 124.4(10) . . ?
C47 C60 C55 124.1(10) . . ?
C55 C60 N13 111.2(8) . . ?
N9 C61 C39 107.9(8) . . ?
N9 C61 H61 126.0 . . ?
C39 C61 H61 126.0 . . ?
N12 C62 H62 122.3 . . ?
N12 C62 C65 115.4(10) . . ?
C65 C62 H62 122.3 . . ?
C34 C63 H63 120.1 . . ?
C47 C63 C34 119.8(10) . . ?
C47 C63 H63 120.1 . . ?
C31 C64 C57 119.4(8) . . ?
C31 C64 H64 120.3 . . ?
C57 C64 H64 120.3 . . ?
C42 C65 H65 128.4 . . ?
C62 C65 C42 103.3(10) . . ?
C62 C65 H65 128.4 . . ?
C35 C66 C46 103.0(11) . . ?
C35 C66 H66 128.5 . . ?
C46 C66 H66 128.5 . . ?
F7 P1 F8 81.3(7) . . ?
F7 P1 F9 166.2(8) . . ?
F7 P1 F10 87.7(7) . . ?
F8 P1 F9 86.0(7) . . ?
F8 P1 F10 85.3(7) . . ?
F10 P1 F9 96.5(8) . . ?
F11 P1 F7 112.8(9) . . ?
F11 P1 F8 161.8(9) . . ?
F11 P1 F9 80.7(8) . . ?
F11 P1 F10 83.9(7) . . ?
F14 P1 F7 90.6(7) . . ?
F14 P1 F8 98.4(9) . . ?
F14 P1 F9 86.0(8) . . ?
F14 P1 F10 175.7(10) . . ?
F14 P1 F11 93.1(8) . . ?
F15 P2 F18 84.8(7) . . ?
F15 P2 F20 90.0(5) . . ?
F15 P2 F22 90.4(6) . . ?
F15 P2 F23 93.1(13) . . ?
F15 P2 F24 87.9(6) . . ?
F16 P2 F15 177.1(6) . . ?
F16 P2 F18 93.8(8) . . ?
F16 P2 F20 92.1(6) . . ?
F16 P2 F22 92.5(6) . . ?
F16 P2 F23 84.1(13) . . ?
F16 P2 F24 92.0(6) . . ?
F17 P2 F15 91.1(8) . . ?
F17 P2 F16 86.3(8) . . ?
F17 P2 F18 85.6(10) . . ?
F17 P2 F19 117.0(10) . . ?
F17 P2 F20 163.4(11) . . ?
F18 P2 F20 78.0(9) . . ?
F19 P2 F15 93.6(5) . . ?
F19 P2 F16 88.7(6) . . ?
F19 P2 F18 157.3(10) . . ?
F19 P2 F20 79.4(9) . . ?
F21 P2 F15 91.4(6) . . ?
F21 P2 F16 88.6(6) . . ?
F21 P2 F22 89.3(17) . . ?
F21 P2 F23 88.7(18) . . ?
F21 P2 F24 177.0(17) . . ?
F23 P2 F22 176.1(14) . . ?
F23 P2 F24 88.4(15) . . ?
F24 P2 F22 93.6(17) . . ?

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 C1 C9 4.1(13) . . . . ?
Ir1 N2 C1 C11 -178.0(5) . . . . ?
Ir1 N2 C3 N5 178.6(5) . . . . ?
Ir1 N2 C3 C2 -1.4(9) . . . . ?
Ir1 N3 C2 C3 -5.0(8) . . . . ?
Ir1 N3 C2 C53 174.7(6) . . . . ?
Ir1 N3 C17 C16 -175.8(6) . . . . ?
Ir1 N8 N14 C56 2.9(9) . . . . ?
Ir1 N8 N14 C46 179.2(8) . . . . ?
Ir1 N8 C35 C66 -177.0(11) . . . . ?
Ir1 N12 N13 C42 178.7(7) . . . . ?
Ir1 N12 N13 C60 7.0(10) . . . . ?
Ir1 N12 C62 C65 -179.2(10) . . . . ?
Ir1 C55 C60 N13 0.5(9) . . . . ?
Ir1 C55 C60 C47 174.7(9) . . . . ?
Ir2 N1 C6 N7 -176.3(4) . . . . ?
Ir2 N1 C6 C7 -2.2(9) . . . . ?
Ir2 N1 C10 C8 173.3(5) . . . . ?
Ir2 N1 C10 C25 -4.0(13) . . . . ?
Ir2 N4 C7 C6 13.3(8) . . . . ?
Ir2 N4 C7 C21 -167.6(6) . . . . ?
Ir2 N4 C57 C64 168.6(7) . . . . ?
Ir2 N6 N9 C12 -7.3(8) . . . . ?
Ir2 N6 N9 C61 173.2(6) . . . . ?
Ir2 N6 C26 C39 -170.9(7) . . . . ?
Ir2 N11 C40 C44 -178.7(7) . . . . ?
Ir2 C5 C18 C48 -175.0(6) . . . . ?
Ir2 C5 C27 N10 -5.4(9) . . . . ?
Ir2 C5 C27 C43 175.4(7) . . . . ?
F1 C28 C32 C20 177.9(6) . . . . ?
F2 C20 C32 C28 -176.8(6) . . . . ?
F3 C41 C38 C37 -178.0(8) . . . . ?
F4 C37 C56 N14 0.5(8) . . . . ?
F4 C37 C56 C33 -179.4(7) . . . . ?
F6 C47 C60 N13 -2.0(18) . . . . ?
F6 C47 C60 C55 -175.5(10) . . . . ?
F6 C47 C63 C34 177.1(10) . . . . ?
F12 C43 C45 C48 178.3(9) . . . . ?
F13 C34 C63 C47 -176.9(11) . . . . ?
N1 C6 C7 N4 -7.4(10) . . . . ?
N1 C6 C7 C21 173.5(8) . . . . ?
N1 C10 C25 C52 175.8(7) . . . . ?
N2 C1 C9 C51 178.7(7) . . . . ?
N2 C1 C11 N5 0.4(8) . . . . ?
N2 C1 C11 C4 178.4(7) . . . . ?
N3 C2 C3 N2 4.3(10) . . . . ?
N3 C2 C3 N5 -175.7(7) . . . . ?
N3 C2 C53 C22 1.2(13) . . . . ?
N4 C7 C21 C31 -3.4(13) . . . . ?
N4 C57 C64 C31 0.0(15) . . . . ?
N5 C13 C29 C24 -177.5(7) . . . . ?
N5 C13 C54 C30 -179.4(7) . . . . ?
N6 N9 C12 C20 -175.3(7) . . . . ?
N6 N9 C12 C49 4.8(9) . . . . ?
N6 N9 C61 C39 0.4(11) . . . . ?
N6 C26 C39 C61 -0.1(12) . . . . ?
N7 C6 C7 N4 165.6(7) . . . . ?
N7 C6 C7 C21 -13.5(13) . . . . ?
N7 C8 C10 N1 0.1(8) . . . . ?
N7 C8 C10 C25 177.8(6) . . . . ?
N7 C8 C15 C19 -176.7(8) . . . . ?
N8 N14 C56 C37 176.9(5) . . . . ?
N8 N14 C56 C33 -3.3(9) . . . . ?
N8 N14 C46 C66 0.6(14) . . . . ?
N8 C35 C66 C46 -13.7(18) . . . . ?
N9 N6 C26 C39 0.3(10) . . . . ?
N9 C12 C20 F2 -2.6(11) . . . . ?
N9 C12 C20 C32 179.0(7) . . . . ?
N9 C12 C49 Ir2 -0.1(8) . . . . ?
N9 C12 C49 C14 -179.5(6) . . . . ?
N10 N11 C40 C44 1.4(10) . . . . ?
N10 C27 C43 F12 3.4(14) . . . . ?
N10 C27 C43 C45 179.7(9) . . . . ?
N11 N10 C27 C5 2.9(10) . . . . ?
N11 N10 C27 C43 -177.9(8) . . . . ?
N11 N10 C58 C44 1.6(11) . . . . ?
N11 C40 C44 C58 -0.4(13) . . . . ?
N12 N13 C42 C65 2.5(13) . . . . ?
N12 N13 C60 C47 -179.2(10) . . . . ?
N12 N13 C60 C55 -5.0(11) . . . . ?
N12 C62 C65 C42 -8.1(15) . . . . ?
N13 N12 C62 C65 9.7(13) . . . . ?
N13 C42 C65 C62 2.8(14) . . . . ?
N14 N8 C35 C66 13.7(15) . . . . ?
N14 C56 C33 Ir1 2.1(6) . . . . ?
N14 C56 C33 C36 -179.9(6) . . . . ?
N14 C46 C66 C35 6.6(16) . . . . ?
C1 N2 C3 N5 0.5(8) . . . . ?
C1 N2 C3 C2 -179.5(6) . . . . ?
C1 C9 C51 C59 0.8(12) . . . . ?
C2 N3 C17 C16 -0.9(12) . . . . ?
C3 N2 C1 C9 -178.5(8) . . . . ?
C3 N2 C1 C11 -0.5(8) . . . . ?
C3 N5 C11 C1 -0.2(8) . . . . ?
C3 N5 C11 C4 -177.9(8) . . . . ?
C3 N5 C13 C29 70.8(11) . . . . ?
C3 N5 C13 C54 -110.6(9) . . . . ?
C3 C2 C53 C22 -179.1(8) . . . . ?
C5 C18 C48 F5 -178.9(7) . . . . ?
C5 C18 C48 C45 2.4(14) . . . . ?
C5 C27 C43 F12 -177.4(8) . . . . ?
C5 C27 C43 C45 -1.2(15) . . . . ?
C6 N1 C10 C8 1.1(8) . . . . ?
C6 N1 C10 C25 -176.2(8) . . . . ?
C6 N7 C8 C10 -1.3(8) . . . . ?
C6 N7 C8 C15 176.5(8) . . . . ?
C6 N7 C50 C24 -92.5(10) . . . . ?
C6 N7 C50 C30 88.0(10) . . . . ?
C6 C7 C21 C31 175.7(8) . . . . ?
C7 N4 C57 C64 -2.2(12) . . . . ?
C7 C21 C31 C64 1.1(14) . . . . ?
C8 N7 C6 N1 2.1(8) . . . . ?
C8 N7 C6 C7 -171.4(7) . . . . ?
C8 N7 C50 C24 74.4(10) . . . . ?
C8 N7 C50 C30 -105.1(9) . . . . ?
C8 C10 C25 C52 -1.3(11) . . . . ?
C8 C15 C19 C52 0.2(12) . . . . ?
C9 C1 C11 N5 178.6(7) . . . . ?
C9 C1 C11 C4 -3.5(11) . . . . ?
C9 C51 C59 C4 -0.4(13) . . . . ?
C10 N1 C6 N7 -2.0(8) . . . . ?
C10 N1 C6 C7 172.1(6) . . . . ?
C10 C8 C15 C19 0.7(12) . . . . ?
C10 C25 C52 C19 2.2(12) . . . . ?
C11 N5 C3 N2 -0.2(8) . . . . ?
C11 N5 C3 C2 179.8(7) . . . . ?
C11 N5 C13 C29 -107.2(8) . . . . ?
C11 N5 C13 C54 71.5(10) . . . . ?
C11 C1 C9 C51 1.0(11) . . . . ?
C11 C4 C59 C51 -1.7(12) . . . . ?
C12 N9 C61 C39 -179.1(9) . . . . ?
C12 C20 C32 C28 1.6(11) . . . . ?
C13 N5 C3 N2 -178.4(7) . . . . ?
C13 N5 C3 C2 1.6(13) . . . . ?
C13 N5 C11 C1 178.2(6) . . . . ?
C13 N5 C11 C4 0.5(12) . . . . ?
C14 C28 C32 C20 -1.6(11) . . . . ?
C15 C8 C10 N1 -177.9(7) . . . . ?
C15 C8 C10 C25 -0.2(11) . . . . ?
C15 C19 C52 C25 -1.8(13) . . . . ?
C16 C22 C53 C2 -0.4(14) . . . . ?
C17 N3 C2 C3 179.7(7) . . . . ?
C17 N3 C2 C53 -0.6(11) . . . . ?
C17 C16 C22 C53 -1.0(13) . . . . ?
C18 C5 C27 N10 -179.9(7) . . . . ?
C18 C5 C27 C43 0.8(12) . . . . ?
C20 C12 C49 Ir2 -180.0(5) . . . . ?
C20 C12 C49 C14 0.6(10) . . . . ?
C21 C31 C64 C57 0.6(15) . . . . ?
C22 C16 C17 N3 1.6(13) . . . . ?
C23 C34 C63 C47 0.7(17) . . . . ?
C23 C55 C60 N13 -177.8(7) . . . . ?
C23 C55 C60 C47 -3.6(14) . . . . ?
C26 N6 N9 C12 179.2(7) . . . . ?
C26 N6 N9 C61 -0.4(10) . . . . ?
C26 C39 C61 N9 -0.2(13) . . . . ?
C27 N10 N11 Ir2 1.0(8) . . . . ?
C27 N10 N11 C40 -179.1(7) . . . . ?
C27 N10 C58 C44 177.9(10) . . . . ?
C27 C5 C18 C48 -1.4(11) . . . . ?
C27 C43 C45 C48 2.0(17) . . . . ?
C28 C14 C49 Ir2 -179.9(5) . . . . ?
C28 C14 C49 C12 -0.6(10) . . . . ?
C29 C13 C54 C30 -0.8(13) . . . . ?
C29 C24 C50 N7 179.9(7) . . . . ?
C29 C24 C50 C30 -0.6(13) . . . . ?
C34 C23 C55 Ir1 179.9(6) . . . . ?
C34 C23 C55 C60 -2.0(11) . . . . ?
C35 N8 N14 C56 176.0(8) . . . . ?
C35 N8 N14 C46 -7.8(11) . . . . ?
C36 C41 C38 C37 0.0 . . . . ?
C41 C36 C33 Ir1 177.8(4) . . . . ?
C41 C36 C33 C56 0.0 . . . . ?
C41 C38 C37 F4 179.4(7) . . . . ?
C41 C38 C37 C56 0.0 . . . . ?
C38 C37 C56 N14 179.9(7) . . . . ?
C38 C37 C56 C33 0.0 . . . . ?
C37 C56 C33 Ir1 -178.1(4) . . . . ?
C37 C56 C33 C36 0.0 . . . . ?
C56 N14 C46 C66 175.4(11) . . . . ?
C33 C36 C41 F3 177.9(9) . . . . ?
C33 C36 C41 C38 0.0 . . . . ?
C40 C44 C58 N10 -0.7(13) . . . . ?
C42 N13 C60 C47 11.8(18) . . . . ?
C42 N13 C60 C55 -174.0(11) . . . . ?
C43 C45 C48 F5 178.6(9) . . . . ?
C43 C45 C48 C18 -2.7(17) . . . . ?
C46 N14 C56 C37 2.2(15) . . . . ?
C46 N14 C56 C33 -178.0(12) . . . . ?
C49 C12 C20 F2 177.3(6) . . . . ?
C49 C12 C20 C32 -1.2(11) . . . . ?
C49 C14 C28 F1 -178.4(6) . . . . ?
C49 C14 C28 C32 1.2(11) . . . . ?
C50 N7 C6 N1 170.8(7) . . . . ?
C50 N7 C6 C7 -2.7(13) . . . . ?
C50 N7 C8 C10 -170.7(6) . . . . ?
C50 N7 C8 C15 7.1(12) . . . . ?
C50 C24 C29 C13 -3.1(13) . . . . ?
C50 C30 C54 C13 -2.8(13) . . . . ?
C53 C2 C3 N2 -175.4(8) . . . . ?
C53 C2 C3 N5 4.6(13) . . . . ?
C54 C13 C29 C24 3.9(13) . . . . ?
C54 C30 C50 N7 -177.0(7) . . . . ?
C54 C30 C50 C24 3.6(13) . . . . ?
C55 C23 C34 F13 -179.0(7) . . . . ?
C55 C23 C34 C63 3.3(12) . . . . ?
C57 N4 C7 C6 -175.3(7) . . . . ?
C57 N4 C7 C21 3.9(11) . . . . ?
C58 N10 N11 Ir2 178.2(6) . . . . ?
C58 N10 N11 C40 -1.9(9) . . . . ?
C58 N10 C27 C5 -173.2(9) . . . . ?
C58 N10 C27 C43 6.0(16) . . . . ?
C59 C4 C11 N5 -178.9(7) . . . . ?
C59 C4 C11 C1 3.7(11) . . . . ?
C60 N13 C42 C65 172.3(11) . . . . ?
C60 C47 C63 C34 -6.3(19) . . . . ?
C61 N9 C12 C20 4.2(14) . . . . ?
C61 N9 C12 C49 -175.7(9) . . . . ?
C62 N12 N13 C42 -7.2(11) . . . . ?
C62 N12 N13 C60 -178.8(8) . . . . ?
C63 C47 C60 N13 -178.5(11) . . . . ?
C63 C47 C60 C55 8.0(19) . . . . ?

_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_11_sq
_audit_block_doi                 10.5517/ccdc.csd.cc297sp1
_database_code_depnum_ccdc_archive 'CCDC 2122653'
loop_
_audit_author_name
_audit_author_address
'Weilin Song'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-12-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_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         'C36 H23 F4 Ir N7, F6 P'
_chemical_formula_sum            'C36 H23 F10 Ir N7 P'
_chemical_formula_weight         966.78
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9140(4)
_cell_length_b                   13.7335(5)
_cell_length_c                   16.7474(6)
_cell_angle_alpha                67.455(2)
_cell_angle_beta                 88.131(2)
_cell_angle_gamma                73.286(2)
_cell_volume                     2211.87(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.624
_cell_measurement_theta_min      2.868
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.847
_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    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16159
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        63.781
_diffrn_reflns_theta_max         63.781
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5806
_reflns_number_total             7141
_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         2.253
_refine_diff_density_min         -4.329
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7141
_refine_ls_number_restraints     1254
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+50.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2283
_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 C17 \\sim C18
\\sim C19 \\sim C22 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C31 \\sim C20 \\sim C21 \\sim C23 \\sim C16 \\sim C30 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\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:
 C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C17(H17),
 C18(H18), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C20(H20), C16(H16), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
3.b Fitted pentagon refined as free rotating group:
 C7(N1,N2,C8,C9), C17(C18,N3,N4,C19)
3.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C10(C11,C12,C13,C14,C15), C24(C25,C26,C27,C28,C29),
 C31(C20,C21,C23,C16,C30), C32(C33,C34,C35,C36,N7)
;
_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 0.71136(6) 0.29471(4) 0.79722(4) 0.0493(2) Uani 1 1 d . . . . .
F1 F 0.9462(9) 0.0494(8) 0.6317(6) 0.074(3) Uani 1 1 d . . . . .
F2 F 0.6716(11) -0.1027(8) 0.8287(6) 0.086(3) Uani 1 1 d . . . . .
F4 F 1.1834(8) 0.1142(9) 0.9762(7) 0.086(3) Uani 1 1 d . . . . .
F5 F 0.8252(11) 0.0652(10) 1.1287(6) 0.098(4) Uani 1 1 d . . . . .
C1 C 0.7950(6) 0.1638(8) 0.9771(5) 0.0560(19) Uani 1 1 d . U . . .
C2 C 0.8744(8) 0.1058(8) 1.0539(4) 0.057(2) Uani 1 1 d G U . . .
C3 C 1.0060(8) 0.0899(8) 1.0526(4) 0.060(3) Uani 1 1 d G U . . .
H3 H 1.060362 0.050196 1.105109 0.072 Uiso 1 1 calc R . . . .
C4 C 1.0582(6) 0.1319(8) 0.9744(6) 0.056(3) Uani 1 1 d G U . . .
C5 C 0.9787(8) 0.1900(8) 0.8976(4) 0.054(2) Uani 1 1 d G U . . .
H5 H 1.014317 0.218722 0.844156 0.064 Uiso 1 1 calc R . . . .
C6 C 0.8471(7) 0.2059(7) 0.8989(4) 0.0532(18) Uani 1 1 d G U . . .
C7 C 0.9015(10) 0.3982(6) 0.6672(6) 0.059(2) Uani 1 1 d . U . . .
H7 H 0.892333 0.463739 0.676778 0.071 Uiso 1 1 calc R . . . .
N1 N 0.8371(8) 0.3180(7) 0.7088(5) 0.0563(19) Uani 1 1 d G U . . .
N2 N 0.8778(8) 0.2335(6) 0.6762(5) 0.0498(18) Uani 1 1 d G U . . .
C8 C 0.9673(9) 0.2615(7) 0.6144(5) 0.055(2) Uani 1 1 d G U . . .
H8 H 1.009866 0.219504 0.582451 0.066 Uiso 1 1 calc R . . . .
C9 C 0.9819(9) 0.3633(7) 0.6089(6) 0.059(3) Uani 1 1 d G U . . .
H9 H 1.036032 0.401340 0.572566 0.071 Uiso 1 1 calc R . . . .
C10 C 0.6882(8) 0.0696(7) 0.8144(5) 0.056(2) Uani 1 1 d . U . . .
H10 H 0.629672 0.073305 0.857147 0.067 Uiso 1 1 calc R . . . .
C11 C 0.7199(9) -0.0210(6) 0.7913(6) 0.055(2) Uani 1 1 d G U . . .
C12 C 0.8056(9) -0.0264(6) 0.7287(6) 0.057(2) Uani 1 1 d G U . . .
H12 H 0.827207 -0.088305 0.712924 0.068 Uiso 1 1 calc R . . . .
C13 C 0.8596(8) 0.0588(7) 0.6894(5) 0.052(2) Uani 1 1 d G U . . .
C14 C 0.8279(9) 0.1495(6) 0.7125(5) 0.0536(19) Uani 1 1 d G U . . .
C15 C 0.7423(9) 0.1548(6) 0.7750(6) 0.0527(18) Uani 1 1 d G U . . .
C17 C 0.4558(7) 0.1856(9) 0.9859(6) 0.063(3) Uani 1 1 d . U . . .
H17 H 0.378422 0.172529 1.008458 0.076 Uiso 1 1 calc R . . . .
C18 C 0.5788(9) 0.1401(8) 1.0325(4) 0.059(2) Uani 1 1 d G U . . .
H18 H 0.598262 0.091243 1.091833 0.070 Uiso 1 1 calc R . . . .
N3 N 0.6678(6) 0.1804(7) 0.9750(5) 0.0553(19) Uani 1 1 d G U . . .
N4 N 0.5997(8) 0.2508(7) 0.8927(4) 0.0598(19) Uani 1 1 d G U . . .
C19 C 0.4687(7) 0.2540(8) 0.8995(5) 0.062(3) Uani 1 1 d G U . . .
H19 H 0.401433 0.294774 0.854119 0.075 Uiso 1 1 calc R . . . .
N5 N 0.4368(15) 0.5795(12) 0.6313(10) 0.085(2) Uani 1 1 d . U . . .
C22 C 0.5310(17) 0.5150(14) 0.7025(11) 0.078(2) Uani 1 1 d . U . . .
N6 N 0.5628(13) 0.4012(11) 0.7029(8) 0.0705(19) Uani 1 1 d . U . . .
C24 C 0.3800(11) 0.6960(7) 0.5967(9) 0.087(2) Uani 1 1 d . U . . .
C25 C 0.4518(9) 0.7692(10) 0.5630(9) 0.095(3) Uani 1 1 d G U . . .
H25 H 0.541967 0.741823 0.561409 0.114 Uiso 1 1 calc R . . . .
C26 C 0.3918(12) 0.8824(9) 0.5315(9) 0.097(3) Uani 1 1 d G U . . .
H26 H 0.440849 0.932373 0.508395 0.117 Uiso 1 1 calc R . . . .
C27 C 0.2599(12) 0.9224(7) 0.5337(9) 0.101(4) Uani 1 1 d G U . . .
H27 H 0.218864 0.999727 0.512209 0.121 Uiso 1 1 calc R . . . .
C28 C 0.1881(9) 0.8492(10) 0.5675(9) 0.102(3) Uani 1 1 d G U . . .
H28 H 0.097996 0.876532 0.569036 0.122 Uiso 1 1 calc R . . . .
C29 C 0.2482(11) 0.7360(9) 0.5990(9) 0.092(3) Uani 1 1 d G U . . .
H29 H 0.199112 0.685982 0.622051 0.110 Uiso 1 1 calc R . . . .
C31 C 0.3171(10) 0.4377(9) 0.5158(6) 0.084(3) Uani 1 1 d . U . . .
H31 H 0.257798 0.448381 0.470708 0.101 Uiso 1 1 calc R . . . .
C20 C 0.3227(10) 0.5272(7) 0.5338(7) 0.079(2) Uani 1 1 d G U . . .
H20 H 0.267254 0.598952 0.501021 0.095 Uiso 1 1 calc R . . . .
C21 C 0.4095(12) 0.5116(7) 0.5997(7) 0.080(2) Uani 1 1 d G U . . .
C23 C 0.4906(10) 0.4066(9) 0.6476(6) 0.075(2) Uani 1 1 d G U . . .
C16 C 0.4850(10) 0.3172(7) 0.6296(7) 0.068(2) Uani 1 1 d G U . . .
H16 H 0.540447 0.245429 0.662357 0.082 Uiso 1 1 calc R . . . .
C30 C 0.3982(11) 0.3327(8) 0.5637(7) 0.081(3) Uani 1 1 d G U . . .
H30 H 0.394396 0.271617 0.551377 0.098 Uiso 1 1 calc R . . . .
C32 C 0.5874(10) 0.5424(9) 0.7566(6) 0.082(2) Uani 1 1 d . U . . .
C33 C 0.5571(10) 0.6460(7) 0.7602(7) 0.089(3) Uani 1 1 d G U . . .
H33 H 0.490167 0.705517 0.721503 0.106 Uiso 1 1 calc R . . . .
C34 C 0.6246(12) 0.6625(7) 0.8204(8) 0.089(3) Uani 1 1 d G U . . .
H34 H 0.603923 0.733364 0.822830 0.107 Uiso 1 1 calc R . . . .
C35 C 0.7225(12) 0.5754(9) 0.8770(7) 0.091(3) Uani 1 1 d G U . . .
H35 H 0.768709 0.586754 0.918114 0.109 Uiso 1 1 calc R . . . .
C36 C 0.7528(9) 0.4718(8) 0.8734(6) 0.073(2) Uani 1 1 d G U . . .
H36 H 0.819740 0.412297 0.912071 0.087 Uiso 1 1 calc R . . . .
N7 N 0.6853(10) 0.4553(7) 0.8132(7) 0.076(2) Uani 1 1 d G U . . .
P1 P 0.8578(4) 0.7303(3) 0.6013(2) 0.0548(9) Uani 1 1 d . . . . .
F3 F 0.9796(10) 0.6409(8) 0.5939(7) 0.089(3) Uani 1 1 d . . . . .
F6 F 0.7347(11) 0.8194(8) 0.6099(9) 0.106(4) Uani 1 1 d . . . . .
F7 F 0.8019(17) 0.6416(9) 0.6589(12) 0.170(8) Uani 1 1 d . . . . .
F8 F 0.9127(16) 0.8232(10) 0.5370(12) 0.159(7) Uani 1 1 d . . . . .
F9 F 0.9279(16) 0.7394(17) 0.6761(13) 0.181(9) Uani 1 1 d . . . . .
F10 F 0.7962(15) 0.7356(19) 0.5180(10) 0.186(9) 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 C6 2.029(6) . ?
Ir1 N1 1.984(6) . ?
Ir1 C15 2.027(6) . ?
Ir1 N4 1.991(6) . ?
Ir1 N6 2.072(13) . ?
Ir1 N7 2.259(9) . ?
F1 C13 1.345(10) . ?
F2 C11 1.308(10) . ?
F4 C4 1.316(10) . ?
F5 C2 1.327(11) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 N3 1.340(9) . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C7 H7 0.9500 . ?
C7 N1 1.4200 . ?
C7 C9 1.4200 . ?
N1 N2 1.4200 . ?
N2 C8 1.4200 . ?
N2 C14 1.342(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.4200 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.4200 . ?
C17 C19 1.4200 . ?
C18 H18 0.9500 . ?
C18 N3 1.4200 . ?
N3 N4 1.4200 . ?
N4 C19 1.4200 . ?
C19 H19 0.9500 . ?
N5 C22 1.42(2) . ?
N5 C24 1.422(17) . ?
N5 C21 1.336(19) . ?
C22 N6 1.50(2) . ?
C22 C32 1.33(2) . ?
N6 C23 1.202(16) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C20 1.3900 . ?
C31 C30 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 C23 1.3900 . ?
C23 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C30 1.3900 . ?
C30 H30 0.9500 . ?
C32 C33 1.3900 . ?
C32 N7 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 N7 1.3900 . ?
P1 F3 1.568(10) . ?
P1 F6 1.581(11) . ?
P1 F7 1.508(11) . ?
P1 F8 1.579(12) . ?
P1 F9 1.550(13) . ?
P1 F10 1.536(14) . ?

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
C6 Ir1 N6 171.4(5) . . ?
C6 Ir1 N7 93.8(4) . . ?
N1 Ir1 C6 94.5(4) . . ?
N1 Ir1 C15 80.2(3) . . ?
N1 Ir1 N4 172.5(4) . . ?
N1 Ir1 N6 90.1(5) . . ?
N1 Ir1 N7 95.5(4) . . ?
C15 Ir1 C6 87.3(4) . . ?
C15 Ir1 N6 100.6(5) . . ?
C15 Ir1 N7 175.7(4) . . ?
N4 Ir1 C6 80.1(3) . . ?
N4 Ir1 C15 94.1(4) . . ?
N4 Ir1 N6 95.9(4) . . ?
N4 Ir1 N7 90.2(4) . . ?
N6 Ir1 N7 78.5(5) . . ?
C2 C1 C6 120.0 . . ?
N3 C1 C2 122.2(7) . . ?
N3 C1 C6 117.8(7) . . ?
F5 C2 C1 120.2(7) . . ?
F5 C2 C3 119.8(7) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
F4 C4 C3 117.9(7) . . ?
F4 C4 C5 122.1(7) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 Ir1 112.7(4) . . ?
C5 C6 Ir1 127.2(4) . . ?
C5 C6 C1 120.0 . . ?
N1 C7 H7 126.0 . . ?
C9 C7 H7 126.0 . . ?
C9 C7 N1 108.0 . . ?
C7 N1 Ir1 137.3(5) . . ?
N2 N1 Ir1 114.7(5) . . ?
N2 N1 C7 108.0 . . ?
C8 N2 N1 108.0 . . ?
C14 N2 N1 114.5(7) . . ?
C14 N2 C8 137.4(7) . . ?
N2 C8 H8 126.0 . . ?
C9 C8 N2 108.0 . . ?
C9 C8 H8 126.0 . . ?
C7 C9 H9 126.0 . . ?
C8 C9 C7 108.0 . . ?
C8 C9 H9 126.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C15 120.0 . . ?
C15 C10 H10 120.0 . . ?
F2 C11 C10 120.8(8) . . ?
F2 C11 C12 119.2(8) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
F1 C13 C12 118.7(7) . . ?
F1 C13 C14 121.2(7) . . ?
C14 C13 C12 120.0 . . ?
N2 C14 C13 122.0(7) . . ?
N2 C14 C15 118.0(7) . . ?
C15 C14 C13 120.0 . . ?
C10 C15 Ir1 127.4(5) . . ?
C14 C15 Ir1 112.6(5) . . ?
C14 C15 C10 120.0 . . ?
C18 C17 H17 126.0 . . ?
C19 C17 H17 126.0 . . ?
C19 C17 C18 108.0 . . ?
C17 C18 H18 126.0 . . ?
N3 C18 C17 108.0 . . ?
N3 C18 H18 126.0 . . ?
C1 N3 C18 137.1(7) . . ?
C1 N3 N4 114.7(7) . . ?
N4 N3 C18 108.0 . . ?
N3 N4 Ir1 114.3(5) . . ?
N3 N4 C19 108.0 . . ?
C19 N4 Ir1 136.5(5) . . ?
C17 C19 H19 126.0 . . ?
N4 C19 C17 108.0 . . ?
N4 C19 H19 126.0 . . ?
C22 N5 C24 127.5(16) . . ?
C21 N5 C22 108.1(14) . . ?
C21 N5 C24 124.4(13) . . ?
N5 C22 N6 103.5(16) . . ?
C32 C22 N5 131.6(16) . . ?
C32 C22 N6 124.8(14) . . ?
C22 N6 Ir1 109.8(11) . . ?
C23 N6 Ir1 143.8(12) . . ?
C23 N6 C22 106.4(12) . . ?
C25 C24 N5 122.4(10) . . ?
C25 C24 C29 120.0 . . ?
C29 C24 N5 117.6(10) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C20 C31 H31 120.0 . . ?
C20 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C20 H20 120.0 . . ?
C21 C20 C31 120.0 . . ?
C21 C20 H20 120.0 . . ?
N5 C21 C20 133.6(9) . . ?
N5 C21 C23 106.4(9) . . ?
C20 C21 C23 120.0 . . ?
N6 C23 C21 115.4(10) . . ?
N6 C23 C16 124.6(10) . . ?
C16 C23 C21 120.0 . . ?
C23 C16 H16 120.0 . . ?
C30 C16 C23 120.0 . . ?
C30 C16 H16 120.0 . . ?
C31 C30 H30 120.0 . . ?
C16 C30 C31 120.0 . . ?
C16 C30 H30 120.0 . . ?
C22 C32 C33 126.3(10) . . ?
C22 C32 N7 113.7(10) . . ?
C33 C32 N7 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 N7 120.0 . . ?
N7 C36 H36 120.0 . . ?
C32 N7 Ir1 113.1(5) . . ?
C36 N7 Ir1 126.8(5) . . ?
C36 N7 C32 120.0 . . ?
F3 P1 F6 179.3(7) . . ?
F3 P1 F8 89.1(7) . . ?
F7 P1 F3 90.9(6) . . ?
F7 P1 F6 88.5(7) . . ?
F7 P1 F8 177.1(12) . . ?
F7 P1 F9 95.9(12) . . ?
F7 P1 F10 92.8(13) . . ?
F8 P1 F6 91.6(7) . . ?
F9 P1 F3 91.4(8) . . ?
F9 P1 F6 88.4(8) . . ?
F9 P1 F8 87.0(12) . . ?
F10 P1 F3 88.8(8) . . ?
F10 P1 F6 91.6(8) . . ?
F10 P1 F8 84.2(12) . . ?
F10 P1 F9 171.2(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
