# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2268063'
loop_
_audit_author_name
_audit_author_address
'Yan Chen'
;DaLian University of Technology
China
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H32 Ir N4), 2(F6 P)'
_chemical_formula_sum            'C88 H64 F12 Ir2 N8 P2'
_chemical_formula_weight         1907.81
_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      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                   13.4045(6)
_cell_length_b                   13.8201(7)
_cell_length_c                   22.0022(11)
_cell_angle_alpha                101.886(2)
_cell_angle_beta                 106.065(2)
_cell_angle_gamma                98.232(2)
_cell_volume                     3744.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.627
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.6905.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14244
_reflns_number_total             17113
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         17113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.020
_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)+(0.0273P)²+3.0066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C19(H19), C21(H21), C25(H25),
 C33(H33), C35(H35), C41(H41), C43(H43), C47(H47), C49(H49), C51(H51), C54(H54),
  C57(H57), C59(H59), C67(H67), C68(H68), C69(H69), C71(H71), C72(H72),
 C73(H73), C74(H74), C76(H76), C77(H77), C79(H79), C81(H81), C82(H82), C85(H85),
  C88(H88), C2(H2), C7(H7), C9(H9), C15(H15), C20(H20), C22(H22), C27(H27),
 C29(H29), C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C45(H45),
  C48(H48), C52(H52), C53(H53), C55(H55), C56(H56), C60(H60), C61(H61),
 C62(H62), C63(H63), C65(H65), C66(H66), C70(H70), C75(H75), C78(H78), C83(H83),
  C86(H86), C87(H87)
;
_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 0.65236(2) 0.92502(2) 0.25605(2) 0.02830(4) Uani 1 1 d . . . . .
N3 N 0.8156(2) 0.9936(2) 0.27977(13) 0.0381(6) Uani 1 1 d . . . . .
N5 N 0.6447(2) 0.98805(19) 0.34691(12) 0.0304(5) Uani 1 1 d . . . . .
N7 N 0.6462(2) 1.0680(2) 0.23359(13) 0.0374(6) Uani 1 1 d . . . . .
N8 N 0.64948(19) 0.8500(2) 0.16529(13) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.4948(2) 0.8830(2) 0.23931(16) 0.0305(6) Uani 1 1 d . . . . .
C3 C 0.6214(3) 1.0788(3) 0.46403(18) 0.0461(9) Uani 1 1 d . . . . .
H3 H 0.612234 1.111593 0.503923 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9122(4) 1.2305(5) 0.6261(3) 0.093(2) Uani 1 1 d . . . . .
H5 H 0.908288 1.258427 0.668402 0.112 Uiso 1 1 calc R U . . .
C6 C 0.6563(2) 0.8951(2) 0.11735(15) 0.0338(7) Uani 1 1 d . . . . .
H6 H 0.664078 0.966474 0.126336 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7293(2) 1.0368(2) 0.39880(15) 0.0313(6) Uani 1 1 d . . . . .
H8 H 0.797625 1.039161 0.393668 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6875(3) 0.6590(3) 0.3313(2) 0.0454(9) Uani 1 1 d . . . . .
H11 H 0.703392 0.641320 0.371856 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8346(3) 1.0914(3) 0.27629(17) 0.0440(9) Uani 1 1 d . . . . .
C14 C 0.4608(2) 0.9220(2) 0.29294(16) 0.0332(7) Uani 1 1 d . . . . .
C18 C 0.5452(2) 0.9808(2) 0.35284(16) 0.0320(6) Uani 1 1 d . . . . .
C19 C 1.0077(4) 1.2411(3) 0.6155(2) 0.0635(12) Uani 1 1 d . . . . .
H19 H 1.070652 1.276698 0.650018 0.076 Uiso 1 1 calc R U . . .
C21 C 1.0017(3) 1.0069(4) 0.3263(2) 0.0678(13) Uani 1 1 d . . . . .
H21 H 1.058501 0.976703 0.344213 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7240(3) 1.0839(2) 0.45929(16) 0.0353(7) Uani 1 1 d . . . . .
C25 C 0.8962(3) 0.9526(3) 0.30329(19) 0.0481(9) Uani 1 1 d . . . . .
H25 H 0.882136 0.883847 0.304624 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6524(2) 0.8423(3) 0.05547(16) 0.0357(7) Uani 1 1 d . . . . .
C32 C 0.6494(2) 0.7116(2) 0.21336(16) 0.0330(7) Uani 1 1 d . . . . .
C33 C 0.5574(3) 1.0967(3) 0.20540(18) 0.0469(9) Uani 1 1 d . . . . .
H33 H 0.491111 1.051494 0.195154 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6420(2) 0.7481(2) 0.15471(16) 0.0339(7) Uani 1 1 d . . . . .
C35 C 0.7108(4) 1.0040(4) -0.0813(2) 0.0626(12) Uani 1 1 d . . . . .
H35 H 0.725264 1.040220 -0.111263 0.075 Uiso 1 1 calc R U . . .
C41 C 0.9197(4) 1.1502(6) 0.5057(2) 0.107(3) Uani 1 1 d . . . . .
H41 H 0.925044 1.123063 0.463663 0.129 Uiso 1 1 calc R U . . .
C43 C 1.0200(3) 1.1050(4) 0.3223(2) 0.0740(15) Uani 1 1 d . . . . .
H43 H 1.090850 1.143444 0.337044 0.089 Uiso 1 1 calc R U . . .
C44 C 0.8218(3) 1.1379(3) 0.51381(17) 0.0408(8) Uani 1 1 d . . . . .
C46 C 0.7404(3) 1.1314(3) 0.24874(17) 0.0422(8) Uani 1 1 d . . . . .
C47 C 0.6591(3) 1.0423(3) -0.03835(19) 0.0534(10) Uani 1 1 d . . . . .
H47 H 0.638151 1.105032 -0.038717 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6888(2) 0.7593(3) 0.33006(17) 0.0375(7) Uani 1 1 d . . . . .
H49 H 0.704970 0.809303 0.370127 0.045 Uiso 1 1 calc R U . . .
C51 C 0.7197(3) 0.8607(3) -0.03686(19) 0.0554(10) Uani 1 1 d . . . . .
H51 H 0.740940 0.798043 -0.036814 0.066 Uiso 1 1 calc R U . . .
C54 C 0.6377(3) 0.9892(3) 0.00510(17) 0.0452(8) Uani 1 1 d . . . . .
H54 H 0.601930 1.015927 0.034281 0.054 Uiso 1 1 calc R U . . .
C57 C 0.6628(3) 0.5845(3) 0.2730(2) 0.0452(9) Uani 1 1 d . . . . .
H57 H 0.657423 0.515402 0.273642 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6669(2) 0.7883(2) 0.27139(16) 0.0327(7) Uani 1 1 d . . . . .
C59 C 0.3093(3) 0.8062(3) 0.17833(19) 0.0458(9) Uani 1 1 d . . . . .
H59 H 0.257565 0.765266 0.139050 0.055 Uiso 1 1 calc R U . . .
C67 C 0.9377(4) 1.1482(4) 0.2972(2) 0.0632(12) Uani 1 1 d . . . . .
H67 H 0.950845 1.216164 0.294104 0.076 Uiso 1 1 calc R U . . .
C68 C 0.4163(3) 0.8252(2) 0.18219(17) 0.0376(7) Uani 1 1 d . . . . .
H68 H 0.436073 0.797980 0.144999 0.045 Uiso 1 1 calc R U . . .
C69 C 0.7454(4) 1.2265(3) 0.2360(2) 0.0601(11) Uani 1 1 d . . . . .
H69 H 0.812117 1.271613 0.247442 0.072 Uiso 1 1 calc R U . . .
C71 C 0.7410(4) 0.9141(4) -0.0802(2) 0.0692(13) Uani 1 1 d . . . . .
H71 H 0.776865 0.887834 -0.109464 0.083 Uiso 1 1 calc R U . . .
C72 C 0.5339(3) 1.0270(3) 0.41167(17) 0.0424(8) Uani 1 1 d . . . . .
H72 H 0.464947 1.023021 0.416029 0.051 Uiso 1 1 calc R U . . .
C73 C 0.3531(3) 0.9047(3) 0.28894(19) 0.0430(8) Uani 1 1 d . . . . .
H73 H 0.332028 0.932586 0.325434 0.052 Uiso 1 1 calc R U . . .
C74 C 0.6461(3) 0.6106(3) 0.21446(19) 0.0413(8) Uani 1 1 d . . . . .
H74 H 0.632462 0.560041 0.174937 0.050 Uiso 1 1 calc R U . . .
C76 C 0.6376(3) 0.7380(3) 0.04357(17) 0.0422(8) Uani 1 1 d . . . . .
H76 H 0.630031 0.698272 0.001193 0.051 Uiso 1 1 calc R U . . .
C77 C 0.5573(4) 1.1886(3) 0.1905(2) 0.0617(11) Uani 1 1 d . . . . .
H77 H 0.492734 1.205941 0.169696 0.074 Uiso 1 1 calc R U . . .
C79 C 0.2782(3) 0.8465(3) 0.2312(2) 0.0486(9) Uani 1 1 d . . . . .
H79 H 0.205052 0.834290 0.227887 0.058 Uiso 1 1 calc R U . . .
C81 C 0.6532(5) 1.2548(3) 0.2066(2) 0.0698(13) Uani 1 1 d . . . . .
H81 H 0.655854 1.319266 0.197627 0.084 Uiso 1 1 calc R U . . .
C82 C 0.8193(4) 1.1787(4) 0.5753(2) 0.0763(16) Uani 1 1 d . . . . .
H82 H 0.753171 1.171783 0.583653 0.092 Uiso 1 1 calc R U . . .
C84 C 0.6676(3) 0.8978(3) 0.00676(16) 0.0391(7) Uani 1 1 d . . . . .
C85 C 1.0119(4) 1.2009(5) 0.5563(2) 0.103(2) Uani 1 1 d . . . . .
H85 H 1.078475 1.206857 0.548512 0.123 Uiso 1 1 calc R U . . .
C88 C 0.6337(3) 0.6914(3) 0.09316(17) 0.0396(8) Uani 1 1 d . . . . .
H88 H 0.625259 0.619989 0.084830 0.048 Uiso 1 1 calc R U . . .
Ir2 Ir 0.83898(2) 0.58270(2) 0.75143(2) 0.02888(4) Uani 1 1 d . . . . .
N1 N 0.72039(19) 0.44965(19) 0.69945(13) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.9461(2) 0.4956(2) 0.77853(14) 0.0385(7) Uani 1 1 d . . . . .
N4 N 0.74184(19) 0.67896(19) 0.72581(12) 0.0288(5) Uani 1 1 d . . . . .
N6 N 0.76279(19) 0.55759(19) 0.82142(12) 0.0289(5) Uani 1 1 d . . . . .
C2 C 0.2841(3) 0.6843(3) 0.5796(2) 0.0488(9) Uani 1 1 d . . . . .
H2 H 0.229005 0.719845 0.581697 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6564(2) 0.4171(2) 0.73271(16) 0.0293(6) Uani 1 1 d . . . . .
C7 C 0.9526(4) 0.3103(4) 0.9849(2) 0.0704(13) Uani 1 1 d . . . . .
H7 H 0.920524 0.335328 1.016653 0.085 Uiso 1 1 calc R U . . .
C9 C 0.6669(3) 0.5007(3) 0.90914(19) 0.0513(10) Uani 1 1 d . . . . .
H9 H 0.633079 0.482140 0.938962 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4670(2) 0.6724(3) 0.62137(16) 0.0341(7) Uani 1 1 d . . . . .
C13 C 1.0123(3) 0.3320(3) 0.8934(2) 0.0531(10) Uani 1 1 d . . . . .
C15 C 0.9426(4) 0.6171(3) 0.5848(2) 0.0644(13) Uani 1 1 d . . . . .
H15 H 0.923038 0.644269 0.548008 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7823(2) 0.7796(2) 0.75439(15) 0.0321(6) Uani 1 1 d . . . . .
C17 C 1.0214(3) 0.3878(3) 0.84355(19) 0.0496(10) Uani 1 1 d . . . . .
C20 C 0.9472(3) 0.4455(3) 0.82477(18) 0.0404(8) Uani 1 1 d . . . . .
H20 H 0.894407 0.449805 0.845876 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5712(3) 0.3354(3) 0.70222(18) 0.0407(8) Uani 1 1 d . . . . .
H22 H 0.528085 0.311578 0.726063 0.049 Uiso 1 1 calc R U . . .
C23 C 1.0181(3) 0.4887(3) 0.74546(18) 0.0449(9) Uani 1 1 d . . . . .
C26 C 0.9373(2) 0.7163(2) 0.80354(16) 0.0358(7) Uani 1 1 d . . . . .
C27 C 0.9507(3) 0.8999(3) 0.8304(2) 0.0489(9) Uani 1 1 d . . . . .
H27 H 0.918909 0.956397 0.826333 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5754(2) 0.7135(2) 0.66897(15) 0.0311(6) Uani 1 1 d . . . . .
C29 C 0.7186(3) 0.8487(2) 0.74064(16) 0.0372(7) Uani 1 1 d . . . . .
H29 H 0.745964 0.918914 0.760693 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6337(3) 0.4460(3) 0.84462(18) 0.0438(8) Uani 1 1 d . . . . .
H31 H 0.576570 0.388569 0.829641 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6415(2) 0.6482(2) 0.68500(15) 0.0314(6) Uani 1 1 d . . . . .
H36 H 0.614487 0.577652 0.666127 0.038 Uiso 1 1 calc R U . . .
C37 C 1.0966(3) 0.4339(3) 0.7645(2) 0.0587(12) Uani 1 1 d . . . . .
H37 H 1.149444 0.430552 0.743327 0.070 Uiso 1 1 calc R U . . .
C38 C 0.2632(3) 0.5957(3) 0.5321(2) 0.0500(9) Uani 1 1 d . . . . .
H38 H 0.193757 0.569630 0.501739 0.060 Uiso 1 1 calc R U . . .
C39 C 1.0435(4) 0.2388(4) 0.8914(3) 0.0830(17) Uani 1 1 d . . . . .
H39 H 1.074714 0.212382 0.859467 0.100 Uiso 1 1 calc R U . . .
C40 C 0.9117(3) 0.5850(3) 0.68306(17) 0.0397(8) Uani 1 1 d . . . . .
C42 C 0.8842(3) 0.6241(3) 0.62842(19) 0.0492(9) Uani 1 1 d . . . . .
H42 H 0.825174 0.655840 0.620930 0.059 Uiso 1 1 calc R U . . .
C45 C 1.0424(3) 0.7339(3) 0.84264(19) 0.0457(9) Uani 1 1 d . . . . .
H45 H 1.075170 0.678098 0.847376 0.055 Uiso 1 1 calc R U . . .
C48 C 0.6998(3) 0.4027(2) 0.63618(16) 0.0371(7) Uani 1 1 d . . . . .
H48 H 0.745758 0.424680 0.613423 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6831(2) 0.4742(2) 0.80142(16) 0.0316(6) Uani 1 1 d . . . . .
C52 C 0.3438(3) 0.5446(3) 0.52851(19) 0.0519(10) Uani 1 1 d . . . . .
H52 H 0.329830 0.483267 0.495737 0.062 Uiso 1 1 calc R U . . .
C53 C 1.1005(3) 0.8316(3) 0.8750(2) 0.0601(12) Uani 1 1 d . . . . .
H53 H 1.172145 0.841592 0.901725 0.072 Uiso 1 1 calc R U . . .
C55 C 0.9676(3) 0.3658(3) 0.9413(2) 0.0584(11) Uani 1 1 d . . . . .
H55 H 0.946713 0.429024 0.944382 0.070 Uiso 1 1 calc R U . . .
C56 C 0.4441(3) 0.5829(3) 0.57254(18) 0.0467(9) Uani 1 1 d . . . . .
H56 H 0.499044 0.547571 0.569565 0.056 Uiso 1 1 calc R U . . .
C60 C 0.3849(3) 0.7226(3) 0.62474(19) 0.0433(8) Uani 1 1 d . . . . .
H60 H 0.397906 0.783144 0.658013 0.052 Uiso 1 1 calc R U . . .
C61 C 1.0573(3) 0.5310(3) 0.6474(2) 0.0638(13) Uani 1 1 d . . . . .
H61 H 1.116359 0.499306 0.653793 0.077 Uiso 1 1 calc R U . . .
C62 C 0.7955(3) 0.6110(3) 0.88456(16) 0.0379(7) Uani 1 1 d . . . . .
H62 H 0.851014 0.669624 0.898462 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0557(3) 0.9140(3) 0.8687(2) 0.0627(12) Uani 1 1 d . . . . .
H63 H 1.096495 0.980400 0.890615 0.075 Uiso 1 1 calc R U . . .
C64 C 0.8923(3) 0.8017(2) 0.79782(16) 0.0362(7) Uani 1 1 d . . . . .
C65 C 1.0984(3) 0.3853(3) 0.8129(2) 0.0616(12) Uani 1 1 d . . . . .
H65 H 1.152968 0.349553 0.825503 0.074 Uiso 1 1 calc R U . . .
C66 C 0.5501(3) 0.2893(3) 0.63713(19) 0.0454(8) Uani 1 1 d . . . . .
H66 H 0.491530 0.233800 0.615500 0.054 Uiso 1 1 calc R U . . .
C70 C 0.6139(3) 0.3235(3) 0.60323(18) 0.0424(8) Uani 1 1 d . . . . .
H70 H 0.598976 0.293146 0.557944 0.051 Uiso 1 1 calc R U . . .
C75 C 1.0282(4) 0.5714(4) 0.5945(3) 0.0730(15) Uani 1 1 d . . . . .
H75 H 1.067589 0.567634 0.564498 0.088 Uiso 1 1 calc R U . . .
C78 C 0.7513(3) 0.5837(3) 0.92950(18) 0.0470(9) Uani 1 1 d . . . . .
H78 H 0.778123 0.621177 0.974100 0.056 Uiso 1 1 calc R U . . .
C80 C 0.9994(3) 0.5367(3) 0.69189(19) 0.0474(9) Uani 1 1 d . . . . .
C83 C 1.0283(5) 0.1851(4) 0.9368(3) 0.095(2) Uani 1 1 d . . . . .
H83 H 1.050293 0.122475 0.935312 0.114 Uiso 1 1 calc R U . . .
C86 C 0.6165(3) 0.8159(3) 0.69822(16) 0.0376(7) Uani 1 1 d . . . . .
H86 H 0.573877 0.863674 0.688881 0.045 Uiso 1 1 calc R U . . .
C87 C 0.9833(5) 0.2196(4) 0.9827(3) 0.0888(18) Uani 1 1 d . . . . .
H87 H 0.973251 0.181728 1.012799 0.107 Uiso 1 1 calc R U . . .
P1 P 0.33357(8) 0.63680(8) -0.05314(5) 0.0464(2) Uani 1 1 d . . . . .
F2 F 0.2598(3) 0.5428(3) -0.04753(17) 0.1410(19) Uani 1 1 d . . . . .
F3 F 0.2874(3) 0.5903(2) -0.12969(13) 0.1104(13) Uani 1 1 d . . . . .
F5 F 0.4197(3) 0.5736(3) -0.0473(3) 0.169(2) Uani 1 1 d . . . . .
F8 F 0.3805(3) 0.6809(3) 0.02306(13) 0.0976(10) Uani 1 1 d . . . . .
F9 F 0.4112(4) 0.7245(3) -0.05952(17) 0.148(2) Uani 1 1 d . . . . .
F11 F 0.2479(3) 0.6962(4) -0.0583(3) 0.196(3) Uani 1 1 d . . . . .
P2 P 0.69637(8) 0.82298(8) 0.53260(5) 0.0479(2) Uani 1 1 d . . . . .
F1 F 0.5775(2) 0.8042(2) 0.53315(15) 0.0808(8) Uani 1 1 d . . . . .
F4 F 0.6702(3) 0.7157(2) 0.48246(15) 0.0906(10) Uani 1 1 d . . . . .
F6 F 0.7191(2) 0.9310(2) 0.58238(14) 0.0919(10) Uani 1 1 d . . . . .
F7 F 0.8140(3) 0.8436(4) 0.53264(18) 0.1281(15) Uani 1 1 d . . . . .
F10 F 0.6625(3) 0.8702(2) 0.47280(14) 0.1082(13) Uani 1 1 d . . . . .
F12 F 0.7280(2) 0.7759(3) 0.59264(15) 0.0966(11) 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 N3 2.129(3) . ?
Ir1 N5 2.047(2) . ?
Ir1 N7 2.141(3) . ?
Ir1 N8 2.039(2) . ?
Ir1 C1 2.016(3) . ?
Ir1 C58 2.013(3) . ?
N3 C12 1.361(5) . ?
N3 C25 1.320(5) . ?
N5 C8 1.339(4) . ?
N5 C18 1.367(4) . ?
N7 C33 1.337(5) . ?
N7 C46 1.342(4) . ?
N8 C6 1.348(4) . ?
N8 C34 1.363(4) . ?
C1 C14 1.413(4) . ?
C1 C68 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C24 1.401(5) . ?
C3 C72 1.374(5) . ?
C5 H5 0.9500 . ?
C5 C19 1.357(7) . ?
C5 C82 1.399(6) . ?
C6 H6 0.9500 . ?
C6 C30 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C24 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C49 1.389(5) . ?
C11 C57 1.392(5) . ?
C12 C46 1.476(5) . ?
C12 C67 1.388(5) . ?
C14 C18 1.465(4) . ?
C14 C73 1.403(4) . ?
C18 C72 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C85 1.327(6) . ?
C21 H21 0.9500 . ?
C21 C25 1.401(5) . ?
C21 C43 1.368(7) . ?
C24 C44 1.482(5) . ?
C25 H25 0.9500 . ?
C30 C76 1.385(5) . ?
C30 C84 1.481(5) . ?
C32 C34 1.463(5) . ?
C32 C58 1.419(4) . ?
C32 C74 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C77 1.375(5) . ?
C34 C88 1.384(4) . ?
C35 H35 0.9500 . ?
C35 C47 1.383(6) . ?
C35 C71 1.364(6) . ?
C41 H41 0.9500 . ?
C41 C44 1.364(6) . ?
C41 C85 1.388(6) . ?
C43 H43 0.9500 . ?
C43 C67 1.367(7) . ?
C44 C82 1.365(5) . ?
C46 C69 1.397(5) . ?
C47 H47 0.9500 . ?
C47 C54 1.384(5) . ?
C49 H49 0.9500 . ?
C49 C58 1.397(5) . ?
C51 H51 0.9500 . ?
C51 C71 1.383(6) . ?
C51 C84 1.394(5) . ?
C54 H54 0.9500 . ?
C54 C84 1.382(5) . ?
C57 H57 0.9500 . ?
C57 C74 1.377(5) . ?
C59 H59 0.9500 . ?
C59 C68 1.396(5) . ?
C59 C79 1.381(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C81 1.376(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C79 1.382(5) . ?
C74 H74 0.9500 . ?
C76 H76 0.9500 . ?
C76 C88 1.385(5) . ?
C77 H77 0.9500 . ?
C77 C81 1.376(7) . ?
C79 H79 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C85 H85 0.9500 . ?
C88 H88 0.9500 . ?
Ir2 N1 2.123(2) . ?
Ir2 N2 2.045(3) . ?
Ir2 N4 2.045(3) . ?
Ir2 N6 2.127(2) . ?
Ir2 C26 2.014(3) . ?
Ir2 C40 2.009(3) . ?
N1 C4 1.359(4) . ?
N1 C48 1.341(4) . ?
N2 C20 1.341(5) . ?
N2 C23 1.364(4) . ?
N4 C16 1.364(4) . ?
N4 C36 1.344(4) . ?
N6 C50 1.357(4) . ?
N6 C62 1.347(4) . ?
C2 H2 0.9500 . ?
C2 C38 1.373(6) . ?
C2 C60 1.388(5) . ?
C4 C22 1.387(4) . ?
C4 C50 1.471(4) . ?
C7 H7 0.9500 . ?
C7 C55 1.384(6) . ?
C7 C87 1.370(7) . ?
C9 H9 0.9500 . ?
C9 C31 1.377(5) . ?
C9 C78 1.390(6) . ?
C10 C28 1.486(4) . ?
C10 C56 1.392(5) . ?
C10 C60 1.393(5) . ?
C13 C17 1.486(6) . ?
C13 C39 1.406(5) . ?
C13 C55 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C42 1.393(5) . ?
C15 C75 1.374(7) . ?
C16 C29 1.393(4) . ?
C16 C64 1.468(4) . ?
C17 C20 1.390(5) . ?
C17 C65 1.382(6) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C22 C66 1.373(5) . ?
C23 C37 1.403(5) . ?
C23 C80 1.449(6) . ?
C26 C45 1.389(5) . ?
C26 C64 1.412(5) . ?
C27 H27 0.9500 . ?
C27 C63 1.388(5) . ?
C27 C64 1.397(5) . ?
C28 C36 1.383(4) . ?
C28 C86 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C86 1.376(5) . ?
C31 H31 0.9500 . ?
C31 C50 1.386(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C65 1.369(7) . ?
C38 H38 0.9500 . ?
C38 C52 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C83 1.402(8) . ?
C40 C42 1.398(5) . ?
C40 C80 1.420(5) . ?
C42 H42 0.9500 . ?
C45 H45 0.9500 . ?
C45 C53 1.391(5) . ?
C48 H48 0.9500 . ?
C48 C70 1.378(4) . ?
C52 H52 0.9500 . ?
C52 C56 1.375(5) . ?
C53 H53 0.9500 . ?
C53 C63 1.375(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C75 1.378(7) . ?
C61 C80 1.404(5) . ?
C62 H62 0.9500 . ?
C62 C78 1.373(5) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C70 1.376(5) . ?
C70 H70 0.9500 . ?
C75 H75 0.9500 . ?
C78 H78 0.9500 . ?
C83 H83 0.9500 . ?
C83 C87 1.354(9) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
P1 F2 1.564(3) . ?
P1 F3 1.580(3) . ?
P1 F5 1.538(4) . ?
P1 F8 1.570(3) . ?
P1 F9 1.537(3) . ?
P1 F11 1.497(4) . ?
P2 F1 1.581(3) . ?
P2 F4 1.581(3) . ?
P2 F6 1.592(3) . ?
P2 F7 1.562(3) . ?
P2 F10 1.572(3) . ?
P2 F12 1.572(3) . ?

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
N3 Ir1 N7 77.04(11) . . ?
N5 Ir1 N3 93.89(10) . . ?
N5 Ir1 N7 88.84(10) . . ?
N8 Ir1 N3 90.84(10) . . ?
N8 Ir1 N5 174.30(10) . . ?
N8 Ir1 N7 95.33(10) . . ?
C1 Ir1 N3 170.63(12) . . ?
C1 Ir1 N5 80.31(11) . . ?
C1 Ir1 N7 95.38(12) . . ?
C1 Ir1 N8 95.40(11) . . ?
C58 Ir1 N3 99.67(12) . . ?
C58 Ir1 N5 95.90(12) . . ?
C58 Ir1 N7 174.44(11) . . ?
C58 Ir1 N8 80.15(12) . . ?
C58 Ir1 C1 88.30(12) . . ?
C12 N3 Ir1 114.9(2) . . ?
C25 N3 Ir1 125.1(2) . . ?
C25 N3 C12 119.6(3) . . ?
C8 N5 Ir1 124.3(2) . . ?
C8 N5 C18 119.5(3) . . ?
C18 N5 Ir1 116.2(2) . . ?
C33 N7 Ir1 125.1(2) . . ?
C33 N7 C46 119.2(3) . . ?
C46 N7 Ir1 115.7(2) . . ?
C6 N8 Ir1 124.2(2) . . ?
C6 N8 C34 119.8(3) . . ?
C34 N8 Ir1 116.0(2) . . ?
C14 C1 Ir1 114.2(2) . . ?
C68 C1 Ir1 129.0(2) . . ?
C68 C1 C14 116.8(3) . . ?
C24 C3 H3 119.6 . . ?
C72 C3 H3 119.6 . . ?
C72 C3 C24 120.8(3) . . ?
C19 C5 H5 119.7 . . ?
C19 C5 C82 120.6(5) . . ?
C82 C5 H5 119.7 . . ?
N8 C6 H6 118.4 . . ?
N8 C6 C30 123.2(3) . . ?
C30 C6 H6 118.4 . . ?
N5 C8 H8 117.8 . . ?
N5 C8 C24 124.4(3) . . ?
C24 C8 H8 117.8 . . ?
C49 C11 H11 120.0 . . ?
C49 C11 C57 120.0(4) . . ?
C57 C11 H11 120.0 . . ?
N3 C12 C46 116.3(3) . . ?
N3 C12 C67 120.6(4) . . ?
C67 C12 C46 123.1(4) . . ?
C1 C14 C18 115.6(3) . . ?
C73 C14 C1 121.9(3) . . ?
C73 C14 C18 122.4(3) . . ?
N5 C18 C14 113.4(3) . . ?
N5 C18 C72 119.2(3) . . ?
C72 C18 C14 127.4(3) . . ?
C5 C19 H19 120.5 . . ?
C85 C19 C5 119.0(4) . . ?
C85 C19 H19 120.5 . . ?
C25 C21 H21 121.1 . . ?
C43 C21 H21 121.1 . . ?
C43 C21 C25 117.7(4) . . ?
C3 C24 C44 123.6(3) . . ?
C8 C24 C3 115.5(3) . . ?
C8 C24 C44 120.9(3) . . ?
N3 C25 C21 122.3(4) . . ?
N3 C25 H25 118.9 . . ?
C21 C25 H25 118.9 . . ?
C6 C30 C84 120.1(3) . . ?
C76 C30 C6 116.7(3) . . ?
C76 C30 C84 123.2(3) . . ?
C58 C32 C34 114.8(3) . . ?
C74 C32 C34 123.8(3) . . ?
C74 C32 C58 121.3(3) . . ?
N7 C33 H33 118.4 . . ?
N7 C33 C77 123.1(4) . . ?
C77 C33 H33 118.4 . . ?
N8 C34 C32 113.8(3) . . ?
N8 C34 C88 119.2(3) . . ?
C88 C34 C32 127.0(3) . . ?
C47 C35 H35 120.2 . . ?
C71 C35 H35 120.2 . . ?
C71 C35 C47 119.6(4) . . ?
C44 C41 H41 118.6 . . ?
C44 C41 C85 122.7(4) . . ?
C85 C41 H41 118.6 . . ?
C21 C43 H43 119.6 . . ?
C67 C43 C21 120.7(4) . . ?
C67 C43 H43 119.6 . . ?
C41 C44 C24 122.2(3) . . ?
C41 C44 C82 115.9(4) . . ?
C82 C44 C24 121.9(3) . . ?
N7 C46 C12 115.6(3) . . ?
N7 C46 C69 120.4(4) . . ?
C69 C46 C12 124.0(4) . . ?
C35 C47 H47 120.0 . . ?
C35 C47 C54 120.1(4) . . ?
C54 C47 H47 120.0 . . ?
C11 C49 H49 119.2 . . ?
C11 C49 C58 121.6(3) . . ?
C58 C49 H49 119.2 . . ?
C71 C51 H51 119.6 . . ?
C71 C51 C84 120.9(4) . . ?
C84 C51 H51 119.6 . . ?
C47 C54 H54 119.4 . . ?
C84 C54 C47 121.1(4) . . ?
C84 C54 H54 119.4 . . ?
C11 C57 H57 119.9 . . ?
C74 C57 C11 120.1(3) . . ?
C74 C57 H57 119.9 . . ?
C32 C58 Ir1 113.9(2) . . ?
C49 C58 Ir1 129.2(3) . . ?
C49 C58 C32 116.9(3) . . ?
C68 C59 H59 119.8 . . ?
C79 C59 H59 119.8 . . ?
C79 C59 C68 120.5(3) . . ?
C12 C67 H67 120.5 . . ?
C43 C67 C12 119.0(4) . . ?
C43 C67 H67 120.5 . . ?
C1 C68 C59 121.5(3) . . ?
C1 C68 H68 119.3 . . ?
C59 C68 H68 119.3 . . ?
C46 C69 H69 120.1 . . ?
C81 C69 C46 119.7(4) . . ?
C81 C69 H69 120.1 . . ?
C35 C71 C51 120.5(4) . . ?
C35 C71 H71 119.7 . . ?
C51 C71 H71 119.7 . . ?
C3 C72 C18 120.6(3) . . ?
C3 C72 H72 119.7 . . ?
C18 C72 H72 119.7 . . ?
C14 C73 H73 120.4 . . ?
C79 C73 C14 119.1(3) . . ?
C79 C73 H73 120.4 . . ?
C32 C74 H74 120.1 . . ?
C57 C74 C32 119.8(3) . . ?
C57 C74 H74 120.1 . . ?
C30 C76 H76 119.8 . . ?
C30 C76 C88 120.4(3) . . ?
C88 C76 H76 119.8 . . ?
C33 C77 H77 120.9 . . ?
C33 C77 C81 118.3(4) . . ?
C81 C77 H77 120.9 . . ?
C59 C79 C73 120.2(3) . . ?
C59 C79 H79 119.9 . . ?
C73 C79 H79 119.9 . . ?
C69 C81 H81 120.4 . . ?
C77 C81 C69 119.3(4) . . ?
C77 C81 H81 120.4 . . ?
C5 C82 H82 119.4 . . ?
C44 C82 C5 121.3(5) . . ?
C44 C82 H82 119.4 . . ?
C51 C84 C30 119.5(3) . . ?
C54 C84 C30 122.6(3) . . ?
C54 C84 C51 117.9(3) . . ?
C19 C85 C41 120.5(5) . . ?
C19 C85 H85 119.7 . . ?
C41 C85 H85 119.7 . . ?
C34 C88 C76 120.5(3) . . ?
C34 C88 H88 119.8 . . ?
C76 C88 H88 119.8 . . ?
N1 Ir2 N6 77.09(10) . . ?
N2 Ir2 N1 89.83(10) . . ?
N2 Ir2 N6 93.33(11) . . ?
N4 Ir2 N1 94.38(10) . . ?
N4 Ir2 N2 175.50(10) . . ?
N4 Ir2 N6 89.16(9) . . ?
C26 Ir2 N1 173.03(11) . . ?
C26 Ir2 N2 95.80(12) . . ?
C26 Ir2 N4 80.12(12) . . ?
C26 Ir2 N6 98.42(12) . . ?
C40 Ir2 N1 97.26(11) . . ?
C40 Ir2 N2 80.40(14) . . ?
C40 Ir2 N4 97.47(13) . . ?
C40 Ir2 N6 171.65(12) . . ?
C40 Ir2 C26 87.76(13) . . ?
C4 N1 Ir2 115.6(2) . . ?
C48 N1 Ir2 124.8(2) . . ?
C48 N1 C4 119.4(3) . . ?
C20 N2 Ir2 124.1(2) . . ?
C20 N2 C23 120.1(3) . . ?
C23 N2 Ir2 115.8(3) . . ?
C16 N4 Ir2 116.6(2) . . ?
C36 N4 Ir2 123.9(2) . . ?
C36 N4 C16 119.5(3) . . ?
C50 N6 Ir2 115.8(2) . . ?
C62 N6 Ir2 124.8(2) . . ?
C62 N6 C50 118.9(3) . . ?
C38 C2 H2 119.6 . . ?
C38 C2 C60 120.8(4) . . ?
C60 C2 H2 119.6 . . ?
N1 C4 C22 120.8(3) . . ?
N1 C4 C50 115.9(3) . . ?
C22 C4 C50 123.4(3) . . ?
C55 C7 H7 119.6 . . ?
C87 C7 H7 119.6 . . ?
C87 C7 C55 120.8(6) . . ?
C31 C9 H9 120.9 . . ?
C31 C9 C78 118.3(3) . . ?
C78 C9 H9 120.9 . . ?
C56 C10 C28 121.4(3) . . ?
C56 C10 C60 118.1(3) . . ?
C60 C10 C28 120.5(3) . . ?
C39 C13 C17 120.9(4) . . ?
C55 C13 C17 122.0(3) . . ?
C55 C13 C39 117.0(5) . . ?
C42 C15 H15 119.6 . . ?
C75 C15 H15 119.6 . . ?
C75 C15 C42 120.8(5) . . ?
N4 C16 C29 119.3(3) . . ?
N4 C16 C64 113.4(3) . . ?
C29 C16 C64 127.4(3) . . ?
C20 C17 C13 119.0(4) . . ?
C65 C17 C13 124.4(4) . . ?
C65 C17 C20 116.5(4) . . ?
N2 C20 C17 123.6(3) . . ?
N2 C20 H20 118.2 . . ?
C17 C20 H20 118.2 . . ?
C4 C22 H22 120.4 . . ?
C66 C22 C4 119.1(3) . . ?
C66 C22 H22 120.4 . . ?
N2 C23 C37 118.0(4) . . ?
N2 C23 C80 113.8(3) . . ?
C37 C23 C80 128.1(4) . . ?
C45 C26 Ir2 128.1(3) . . ?
C45 C26 C64 117.3(3) . . ?
C64 C26 Ir2 114.6(2) . . ?
C63 C27 H27 120.4 . . ?
C63 C27 C64 119.3(4) . . ?
C64 C27 H27 120.4 . . ?
C36 C28 C10 119.6(3) . . ?
C36 C28 C86 116.8(3) . . ?
C86 C28 C10 123.6(3) . . ?
C16 C29 H29 119.8 . . ?
C86 C29 C16 120.4(3) . . ?
C86 C29 H29 119.8 . . ?
C9 C31 H31 119.8 . . ?
C9 C31 C50 120.4(3) . . ?
C50 C31 H31 119.8 . . ?
N4 C36 C28 123.6(3) . . ?
N4 C36 H36 118.2 . . ?
C28 C36 H36 118.2 . . ?
C23 C37 H37 119.4 . . ?
C65 C37 C23 121.2(4) . . ?
C65 C37 H37 119.4 . . ?
C2 C38 H38 120.2 . . ?
C2 C38 C52 119.6(4) . . ?
C52 C38 H38 120.2 . . ?
C13 C39 H39 120.2 . . ?
C83 C39 C13 119.6(5) . . ?
C83 C39 H39 120.2 . . ?
C42 C40 Ir2 128.3(3) . . ?
C42 C40 C80 117.9(3) . . ?
C80 C40 Ir2 113.8(3) . . ?
C15 C42 C40 120.6(4) . . ?
C15 C42 H42 119.7 . . ?
C40 C42 H42 119.7 . . ?
C26 C45 H45 119.4 . . ?
C26 C45 C53 121.2(4) . . ?
C53 C45 H45 119.4 . . ?
N1 C48 H48 119.0 . . ?
N1 C48 C70 121.9(3) . . ?
C70 C48 H48 119.0 . . ?
N6 C50 C4 115.4(3) . . ?
N6 C50 C31 120.7(3) . . ?
C31 C50 C4 123.9(3) . . ?
C38 C52 H52 120.1 . . ?
C56 C52 C38 119.8(4) . . ?
C56 C52 H52 120.1 . . ?
C45 C53 H53 119.6 . . ?
C63 C53 C45 120.8(4) . . ?
C63 C53 H53 119.6 . . ?
C7 C55 H55 119.0 . . ?
C13 C55 C7 121.9(4) . . ?
C13 C55 H55 119.0 . . ?
C10 C56 H56 119.2 . . ?
C52 C56 C10 121.5(3) . . ?
C52 C56 H56 119.2 . . ?
C2 C60 C10 120.2(3) . . ?
C2 C60 H60 119.9 . . ?
C10 C60 H60 119.9 . . ?
C75 C61 H61 120.0 . . ?
C75 C61 C80 120.0(4) . . ?
C80 C61 H61 120.0 . . ?
N6 C62 H62 118.9 . . ?
N6 C62 C78 122.2(3) . . ?
C78 C62 H62 118.9 . . ?
C27 C63 H63 120.0 . . ?
C53 C63 C27 119.9(4) . . ?
C53 C63 H63 120.0 . . ?
C26 C64 C16 115.3(3) . . ?
C27 C64 C16 123.1(3) . . ?
C27 C64 C26 121.5(3) . . ?
C17 C65 H65 119.8 . . ?
C37 C65 C17 120.4(4) . . ?
C37 C65 H65 119.8 . . ?
C22 C66 H66 120.0 . . ?
C22 C66 C70 120.0(3) . . ?
C70 C66 H66 120.0 . . ?
C48 C70 H70 120.6 . . ?
C66 C70 C48 118.8(3) . . ?
C66 C70 H70 120.6 . . ?
C15 C75 C61 120.3(4) . . ?
C15 C75 H75 119.8 . . ?
C61 C75 H75 119.8 . . ?
C9 C78 H78 120.3 . . ?
C62 C78 C9 119.4(3) . . ?
C62 C78 H78 120.3 . . ?
C40 C80 C23 115.7(3) . . ?
C61 C80 C23 123.7(4) . . ?
C61 C80 C40 120.3(4) . . ?
C39 C83 H83 119.0 . . ?
C87 C83 C39 122.0(5) . . ?
C87 C83 H83 119.0 . . ?
C28 C86 H86 119.8 . . ?
C29 C86 C28 120.4(3) . . ?
C29 C86 H86 119.8 . . ?
C7 C87 H87 120.7 . . ?
C83 C87 C7 118.6(6) . . ?
C83 C87 H87 120.7 . . ?
F2 P1 F3 86.30(18) . . ?
F2 P1 F8 93.12(19) . . ?
F5 P1 F2 86.4(3) . . ?
F5 P1 F3 91.6(3) . . ?
F5 P1 F8 87.2(2) . . ?
F8 P1 F3 178.7(2) . . ?
F9 P1 F2 176.2(3) . . ?
F9 P1 F3 92.86(18) . . ?
F9 P1 F5 89.9(3) . . ?
F9 P1 F8 87.64(19) . . ?
F11 P1 F2 92.0(3) . . ?
F11 P1 F3 88.7(2) . . ?
F11 P1 F5 178.4(4) . . ?
F11 P1 F8 92.5(2) . . ?
F11 P1 F9 91.7(3) . . ?
F1 P2 F6 89.34(16) . . ?
F4 P2 F1 89.11(17) . . ?
F4 P2 F6 178.3(2) . . ?
F7 P2 F1 179.0(2) . . ?
F7 P2 F4 91.9(2) . . ?
F7 P2 F6 89.7(2) . . ?
F7 P2 F10 90.2(2) . . ?
F7 P2 F12 90.9(2) . . ?
F10 P2 F1 89.6(2) . . ?
F10 P2 F4 88.63(18) . . ?
F10 P2 F6 90.68(19) . . ?
F12 P2 F1 89.32(17) . . ?
F12 P2 F4 91.6(2) . . ?
F12 P2 F6 89.0(2) . . ?
F12 P2 F10 178.8(2) . . ?

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 N3 C12 C46 -7.6(4) . . . . ?
Ir1 N3 C12 C67 173.1(3) . . . . ?
Ir1 N3 C25 C21 -171.0(3) . . . . ?
Ir1 N5 C8 C24 176.6(2) . . . . ?
Ir1 N5 C18 C14 4.0(3) . . . . ?
Ir1 N5 C18 C72 -176.1(3) . . . . ?
Ir1 N7 C33 C77 -178.5(3) . . . . ?
Ir1 N7 C46 C12 2.3(4) . . . . ?
Ir1 N7 C46 C69 179.8(3) . . . . ?
Ir1 N8 C6 C30 -178.9(2) . . . . ?
Ir1 N8 C34 C32 -6.5(3) . . . . ?
Ir1 N8 C34 C88 176.4(2) . . . . ?
Ir1 C1 C14 C18 -3.6(4) . . . . ?
Ir1 C1 C14 C73 176.8(3) . . . . ?
Ir1 C1 C68 C59 -177.6(3) . . . . ?
N3 C12 C46 N7 3.6(4) . . . . ?
N3 C12 C46 C69 -173.9(3) . . . . ?
N3 C12 C67 C43 -1.0(6) . . . . ?
N5 C8 C24 C3 -0.5(5) . . . . ?
N5 C8 C24 C44 -178.8(3) . . . . ?
N5 C18 C72 C3 -0.8(5) . . . . ?
N7 C33 C77 C81 -1.3(6) . . . . ?
N7 C46 C69 C81 -1.1(6) . . . . ?
N8 C6 C30 C76 2.0(5) . . . . ?
N8 C6 C30 C84 -175.9(3) . . . . ?
N8 C34 C88 C76 2.8(5) . . . . ?
C1 C14 C18 N5 -0.2(4) . . . . ?
C1 C14 C18 C72 179.8(3) . . . . ?
C1 C14 C73 C79 1.0(5) . . . . ?
C3 C24 C44 C41 -173.1(5) . . . . ?
C3 C24 C44 C82 6.6(6) . . . . ?
C5 C19 C85 C41 1.0(10) . . . . ?
C6 N8 C34 C32 172.3(3) . . . . ?
C6 N8 C34 C88 -4.7(4) . . . . ?
C6 C30 C76 C88 -3.8(5) . . . . ?
C6 C30 C84 C51 145.2(4) . . . . ?
C6 C30 C84 C54 -30.8(5) . . . . ?
C8 N5 C18 C14 -177.7(3) . . . . ?
C8 N5 C18 C72 2.3(5) . . . . ?
C8 C24 C44 C41 5.1(6) . . . . ?
C8 C24 C44 C82 -175.2(4) . . . . ?
C11 C49 C58 Ir1 174.6(2) . . . . ?
C11 C49 C58 C32 -3.7(4) . . . . ?
C11 C57 C74 C32 -2.8(5) . . . . ?
C12 N3 C25 C21 1.3(5) . . . . ?
C12 C46 C69 C81 176.2(4) . . . . ?
C14 C1 C68 C59 -0.3(5) . . . . ?
C14 C18 C72 C3 179.2(3) . . . . ?
C14 C73 C79 C59 0.0(6) . . . . ?
C18 N5 C8 C24 -1.7(5) . . . . ?
C18 C14 C73 C79 -178.5(3) . . . . ?
C19 C5 C82 C44 -0.3(10) . . . . ?
C21 C43 C67 C12 0.5(7) . . . . ?
C24 C3 C72 C18 -1.5(6) . . . . ?
C24 C44 C82 C5 -179.3(5) . . . . ?
C25 N3 C12 C46 179.4(3) . . . . ?
C25 N3 C12 C67 0.1(5) . . . . ?
C25 C21 C43 C67 0.8(7) . . . . ?
C30 C76 C88 C34 1.5(5) . . . . ?
C32 C34 C88 C76 -173.8(3) . . . . ?
C33 N7 C46 C12 -176.7(3) . . . . ?
C33 N7 C46 C69 0.8(5) . . . . ?
C33 C77 C81 C69 0.9(7) . . . . ?
C34 N8 C6 C30 2.3(5) . . . . ?
C34 C32 C58 Ir1 9.9(3) . . . . ?
C34 C32 C58 C49 -171.6(3) . . . . ?
C34 C32 C74 C57 174.4(3) . . . . ?
C35 C47 C54 C84 0.2(6) . . . . ?
C41 C44 C82 C5 0.4(8) . . . . ?
C43 C21 C25 N3 -1.7(6) . . . . ?
C44 C41 C85 C19 -0.9(12) . . . . ?
C46 N7 C33 C77 0.4(5) . . . . ?
C46 C12 C67 C43 179.8(4) . . . . ?
C46 C69 C81 C77 0.2(7) . . . . ?
C47 C35 C71 C51 0.3(8) . . . . ?
C47 C54 C84 C30 175.9(3) . . . . ?
C47 C54 C84 C51 -0.1(6) . . . . ?
C49 C11 C57 C74 4.0(5) . . . . ?
C57 C11 C49 C58 -0.7(5) . . . . ?
C58 C32 C34 N8 -2.2(4) . . . . ?
C58 C32 C34 C88 174.6(3) . . . . ?
C58 C32 C74 C57 -1.7(5) . . . . ?
C67 C12 C46 N7 -177.2(3) . . . . ?
C67 C12 C46 C69 5.4(6) . . . . ?
C68 C1 C14 C18 178.7(3) . . . . ?
C68 C1 C14 C73 -0.8(5) . . . . ?
C68 C59 C79 C73 -1.2(6) . . . . ?
C71 C35 C47 C54 -0.3(7) . . . . ?
C71 C51 C84 C30 -176.0(4) . . . . ?
C71 C51 C84 C54 0.2(6) . . . . ?
C72 C3 C24 C8 2.1(5) . . . . ?
C72 C3 C24 C44 -179.7(3) . . . . ?
C73 C14 C18 N5 179.4(3) . . . . ?
C73 C14 C18 C72 -0.6(5) . . . . ?
C74 C32 C34 N8 -178.6(3) . . . . ?
C74 C32 C34 C88 -1.8(5) . . . . ?
C74 C32 C58 Ir1 -173.7(2) . . . . ?
C74 C32 C58 C49 4.9(4) . . . . ?
C76 C30 C84 C51 -32.6(5) . . . . ?
C76 C30 C84 C54 151.5(3) . . . . ?
C79 C59 C68 C1 1.3(6) . . . . ?
C82 C5 C19 C85 -0.5(10) . . . . ?
C84 C30 C76 C88 174.0(3) . . . . ?
C84 C51 C71 C35 -0.3(8) . . . . ?
C85 C41 C44 C24 179.8(6) . . . . ?
C85 C41 C44 C82 0.1(10) . . . . ?
Ir2 N1 C4 C22 175.3(2) . . . . ?
Ir2 N1 C4 C50 -4.3(3) . . . . ?
Ir2 N1 C48 C70 -172.3(3) . . . . ?
Ir2 N2 C20 C17 -179.0(3) . . . . ?
Ir2 N2 C23 C37 176.9(2) . . . . ?
Ir2 N2 C23 C80 -5.8(4) . . . . ?
Ir2 N4 C16 C29 -177.8(2) . . . . ?
Ir2 N4 C16 C64 2.0(3) . . . . ?
Ir2 N4 C36 C28 178.5(2) . . . . ?
Ir2 N6 C50 C4 -3.9(3) . . . . ?
Ir2 N6 C50 C31 174.8(2) . . . . ?
Ir2 N6 C62 C78 -171.7(2) . . . . ?
Ir2 C26 C45 C53 179.0(3) . . . . ?
Ir2 C26 C64 C16 -0.8(4) . . . . ?
Ir2 C26 C64 C27 -179.3(3) . . . . ?
Ir2 C40 C42 C15 -178.5(3) . . . . ?
Ir2 C40 C80 C23 3.7(4) . . . . ?
Ir2 C40 C80 C61 179.1(3) . . . . ?
N1 C4 C22 C66 -2.0(5) . . . . ?
N1 C4 C50 N6 5.5(4) . . . . ?
N1 C4 C50 C31 -173.2(3) . . . . ?
N1 C48 C70 C66 -2.7(5) . . . . ?
N2 C23 C37 C65 2.7(5) . . . . ?
N2 C23 C80 C40 1.4(4) . . . . ?
N2 C23 C80 C61 -173.8(3) . . . . ?
N4 C16 C29 C86 -0.6(5) . . . . ?
N4 C16 C64 C26 -0.8(4) . . . . ?
N4 C16 C64 C27 177.7(3) . . . . ?
N6 C62 C78 C9 -2.8(5) . . . . ?
C2 C38 C52 C56 -0.1(6) . . . . ?
C4 N1 C48 C70 1.5(5) . . . . ?
C4 C22 C66 C70 0.8(5) . . . . ?
C9 C31 C50 N6 -1.9(5) . . . . ?
C9 C31 C50 C4 176.7(3) . . . . ?
C10 C28 C36 N4 177.7(3) . . . . ?
C10 C28 C86 C29 -178.4(3) . . . . ?
C13 C17 C20 N2 -177.4(3) . . . . ?
C13 C17 C65 C37 175.8(4) . . . . ?
C13 C39 C83 C87 0.6(8) . . . . ?
C16 N4 C36 C28 0.9(4) . . . . ?
C16 C29 C86 C28 0.5(5) . . . . ?
C17 C13 C39 C83 -176.3(4) . . . . ?
C17 C13 C55 C7 175.5(4) . . . . ?
C20 N2 C23 C37 -4.2(5) . . . . ?
C20 N2 C23 C80 173.1(3) . . . . ?
C20 C17 C65 C37 -3.1(6) . . . . ?
C22 C4 C50 N6 -174.1(3) . . . . ?
C22 C4 C50 C31 7.2(5) . . . . ?
C22 C66 C70 C48 1.5(6) . . . . ?
C23 N2 C20 C17 2.2(5) . . . . ?
C23 C37 C65 C17 1.1(6) . . . . ?
C26 C45 C53 C63 -0.5(7) . . . . ?
C28 C10 C56 C52 179.9(3) . . . . ?
C28 C10 C60 C2 179.2(3) . . . . ?
C29 C16 C64 C26 179.0(3) . . . . ?
C29 C16 C64 C27 -2.5(5) . . . . ?
C31 C9 C78 C62 2.8(6) . . . . ?
C36 N4 C16 C29 0.0(4) . . . . ?
C36 N4 C16 C64 179.8(3) . . . . ?
C36 C28 C86 C29 0.4(5) . . . . ?
C37 C23 C80 C40 178.3(3) . . . . ?
C37 C23 C80 C61 3.1(6) . . . . ?
C38 C2 C60 C10 1.4(6) . . . . ?
C38 C52 C56 C10 0.4(6) . . . . ?
C39 C13 C17 C20 147.5(4) . . . . ?
C39 C13 C17 C65 -31.3(6) . . . . ?
C39 C13 C55 C7 -1.0(6) . . . . ?
C39 C83 C87 C7 -0.5(9) . . . . ?
C42 C15 C75 C61 0.5(7) . . . . ?
C42 C40 C80 C23 -174.1(3) . . . . ?
C42 C40 C80 C61 1.3(5) . . . . ?
C45 C26 C64 C16 178.2(3) . . . . ?
C45 C26 C64 C27 -0.4(5) . . . . ?
C45 C53 C63 C27 0.8(7) . . . . ?
C48 N1 C4 C22 0.9(4) . . . . ?
C48 N1 C4 C50 -178.7(3) . . . . ?
C50 N6 C62 C78 0.4(5) . . . . ?
C50 C4 C22 C66 177.5(3) . . . . ?
C55 C7 C87 C83 -0.3(8) . . . . ?
C55 C13 C17 C20 -28.8(5) . . . . ?
C55 C13 C17 C65 152.4(4) . . . . ?
C55 C13 C39 C83 0.1(7) . . . . ?
C56 C10 C28 C36 -28.0(5) . . . . ?
C56 C10 C28 C86 150.6(3) . . . . ?
C56 C10 C60 C2 -1.0(5) . . . . ?
C60 C2 C38 C52 -0.8(6) . . . . ?
C60 C10 C28 C36 151.7(3) . . . . ?
C60 C10 C28 C86 -29.6(5) . . . . ?
C60 C10 C56 C52 0.2(6) . . . . ?
C62 N6 C50 C4 -176.7(3) . . . . ?
C62 N6 C50 C31 2.0(4) . . . . ?
C63 C27 C64 C16 -177.7(4) . . . . ?
C63 C27 C64 C26 0.7(6) . . . . ?
C64 C16 C29 C86 179.6(3) . . . . ?
C64 C26 C45 C53 0.3(6) . . . . ?
C64 C27 C63 C53 -0.9(7) . . . . ?
C65 C17 C20 N2 1.5(5) . . . . ?
C75 C15 C42 C40 0.2(6) . . . . ?
C75 C61 C80 C23 174.3(4) . . . . ?
C75 C61 C80 C40 -0.7(6) . . . . ?
C78 C9 C31 C50 -0.5(6) . . . . ?
C80 C23 C37 C65 -174.2(4) . . . . ?
C80 C40 C42 C15 -1.0(5) . . . . ?
C80 C61 C75 C15 -0.2(7) . . . . ?
C86 C28 C36 N4 -1.1(4) . . . . ?
C87 C7 C55 C13 1.1(7) . . . . ?

_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_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2268065'
loop_
_audit_author_name
_audit_author_address
'Yan Chen'
;DaLian University of Technology
China
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Ir N4 O4, F6 P, 2(H2 O)'
_chemical_formula_sum            'C50 H44 F6 Ir N4 O6 P'
_chemical_formula_weight         1134.06
_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'
O O 0.0106 0.0060 '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      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                   8.5229(9)
_cell_length_b                   15.1560(16)
_cell_length_c                   20.5241(19)
_cell_angle_alpha                70.301(3)
_cell_angle_beta                 88.507(3)
_cell_angle_gamma                78.356(3)
_cell_volume                     2442.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8965
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.8438.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.623
_exptl_transmission_factor_min   0.214
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46844
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.298
_diffrn_reflns_theta_min         2.069
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7364
_reflns_number_total             8755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O5, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim O6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4.a Riding coordinates:
 O6(H6A,H6B), O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C39(H39A,H39B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36), C40(H40),
 C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.43828(3) 0.65570(2) 0.71421(2) 0.02268(10) Uani 1 1 d . . . . .
O1 O 0.7357(13) 0.4084(6) 1.0360(4) 0.115(3) Uani 1 1 d . . . . .
O2 O 0.7202(8) 0.5614(5) 0.9729(3) 0.0630(18) Uani 1 1 d . . . . .
O3 O 0.3610(10) 0.4193(5) 0.5047(3) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.2198(8) 0.5609(5) 0.5021(3) 0.0648(19) Uani 1 1 d . . . . .
N1 N 0.2462(6) 0.6673(4) 0.7754(3) 0.0275(12) Uani 1 1 d . . . . .
N2 N 0.6250(6) 0.6626(4) 0.6487(3) 0.0246(11) Uani 1 1 d . . . . .
N3 N 0.5477(6) 0.5337(4) 0.8010(3) 0.0292(13) Uani 1 1 d . . . . .
N4 N 0.4101(6) 0.5347(4) 0.6875(3) 0.0288(12) Uani 1 1 d . . . . .
C1 C 0.3273(7) 0.7558(4) 0.6275(3) 0.0264(14) Uani 1 1 d . . . . .
C2 C 0.5385(9) 0.8774(6) 0.8210(4) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.560596 0.916095 0.846292 0.054 Uiso 1 1 calc R U . . .
C3 C -0.054(2) 1.0148(14) 0.8860(14) 0.154(10) Uani 1 1 d . . . . .
H3 H -0.085256 1.072145 0.896575 0.185 Uiso 1 1 calc R U . . .
C4 C 0.4247(8) 0.7766(4) 0.5693(3) 0.0271(14) Uani 1 1 d . . . . .
C5 C 0.7346(10) 0.8752(6) 0.3481(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.757988 0.859832 0.307196 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5963(7) 0.7297(4) 0.5841(3) 0.0237(13) Uani 1 1 d . . . . .
C7 C 0.6510(10) 0.3726(6) 0.9150(4) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.688629 0.316987 0.953978 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7707(8) 0.6069(5) 0.6690(4) 0.0326(16) Uani 1 1 d . . . . .
H8 H 0.785899 0.559124 0.713678 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7107(11) 0.4726(8) 0.9818(4) 0.057(2) Uani 1 1 d . . . . .
C10 C 0.7095(8) 0.8236(5) 0.4722(3) 0.0299(15) Uani 1 1 d . . . . .
C11 C 0.7739(15) 0.5844(10) 1.0320(5) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.892059 0.565462 1.038905 0.097 Uiso 1 1 calc R U . . .
H11B H 0.725172 0.550169 1.074980 0.097 Uiso 1 1 calc R U . . .
C12 C 0.4813(8) 0.7580(5) 0.7487(3) 0.0282(14) Uani 1 1 d . . . . .
C13 C 0.4337(9) 0.3741(6) 0.6504(4) 0.0425(19) Uani 1 1 d . . . . .
H13 H 0.443695 0.318751 0.637398 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6046(8) 0.5405(5) 0.8594(3) 0.0324(16) Uani 1 1 d . . . . .
H14 H 0.610314 0.602033 0.860347 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6605(10) 0.9911(5) 0.4036(4) 0.0441(19) Uani 1 1 d . . . . .
H15 H 0.631921 1.056330 0.400556 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6704(9) 0.9191(5) 0.4677(4) 0.0348(16) Uani 1 1 d . . . . .
H16 H 0.650504 0.935150 0.508479 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0248(9) 0.7017(6) 0.8441(4) 0.0402(18) Uani 1 1 d . . . . .
H17 H -0.120631 0.714610 0.866892 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7241(8) 0.7454(5) 0.5408(3) 0.0259(14) Uani 1 1 d . . . . .
C19 C 0.6413(9) 0.8599(5) 0.7725(4) 0.0426(19) Uani 1 1 d . . . . .
H19 H 0.732881 0.888338 0.763363 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3537(8) 0.8339(5) 0.5042(4) 0.0339(16) Uani 1 1 d . . . . .
H20 H 0.417605 0.844764 0.464761 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0251(11) 0.9374(7) 0.8045(7) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.046697 0.942634 0.757843 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5421(8) 0.4466(5) 0.7988(4) 0.0322(16) Uani 1 1 d . . . . .
C23 C 0.7208(19) 0.6895(11) 1.0143(6) 0.107(5) Uani 1 1 d . . . . .
H23A H 0.755076 0.722000 0.967924 0.161 Uiso 1 1 calc R U . . .
H23B H 0.768631 0.710016 1.048207 0.161 Uiso 1 1 calc R U . . .
H23C H 0.603658 0.705849 1.014974 0.161 Uiso 1 1 calc R U . . .
C24 C 0.8985(8) 0.6171(5) 0.6271(4) 0.0333(16) Uani 1 1 d . . . . .
H24 H 1.000831 0.576506 0.641698 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0997(9) 0.8597(5) 0.5532(4) 0.0420(19) Uani 1 1 d . . . . .
H25 H -0.010019 0.890882 0.548117 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2291(8) 0.7383(5) 0.8035(3) 0.0294(15) Uani 1 1 d . . . . .
C27 C 0.4883(9) 0.3663(5) 0.7147(4) 0.0417(18) Uani 1 1 d . . . . .
H27 H 0.533831 0.305193 0.747017 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1649(8) 0.7992(5) 0.6180(4) 0.0353(16) Uani 1 1 d . . . . .
H28 H 0.097881 0.787074 0.656373 0.042 Uiso 1 1 calc R U . . .
C29 C 0.0024(9) 0.6256(5) 0.8211(4) 0.0349(16) Uani 1 1 d . . . . .
H29 H -0.070083 0.583180 0.830279 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4771(8) 0.4466(5) 0.7324(4) 0.0306(15) Uani 1 1 d . . . . .
C31 C 0.3641(8) 0.4633(6) 0.6047(4) 0.0360(17) Uani 1 1 d . . . . .
C32 C 0.1365(8) 0.6114(5) 0.7845(3) 0.0308(15) Uani 1 1 d . . . . .
H32 H 0.152567 0.561527 0.765251 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4029(9) 0.8389(6) 0.8334(4) 0.0402(18) Uani 1 1 d . . . . .
H33 H 0.331936 0.850487 0.867437 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6541(9) 0.4631(6) 0.9171(4) 0.0437(19) Uani 1 1 d . . . . .
C35 C 0.6923(10) 0.9678(6) 0.3440(4) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.684349 1.017171 0.300186 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7442(9) 0.8011(6) 0.4127(3) 0.0376(17) Uani 1 1 d . . . . .
H36 H 0.774315 0.736069 0.415323 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3122(10) 0.4764(6) 0.5319(4) 0.045(2) Uani 1 1 d . . . . .
C38 C 0.3697(8) 0.7823(5) 0.7953(3) 0.0273(14) Uani 1 1 d . . . . .
C39 C 0.1717(13) 0.5900(8) 0.4286(5) 0.070(3) Uani 1 1 d . . . . .
H39A H 0.064797 0.576098 0.423874 0.084 Uiso 1 1 calc R U . . .
H39B H 0.249518 0.553711 0.405499 0.084 Uiso 1 1 calc R U . . .
C40 C 0.6144(9) 0.8014(5) 0.7362(4) 0.0366(17) Uani 1 1 d . . . . .
H40 H 0.687152 0.790824 0.702445 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0425(9) 0.8498(7) 0.8543(5) 0.051(2) Uani 1 1 d . . . . .
C42 C 0.5920(9) 0.3648(6) 0.8552(4) 0.0445(19) Uani 1 1 d . . . . .
H42 H 0.586030 0.303876 0.853208 0.053 Uiso 1 1 calc R U . . .
C43 C 0.1662(13) 0.6944(9) 0.3955(5) 0.072(3) Uani 1 1 d . . . . .
H43A H 0.140112 0.713649 0.345834 0.108 Uiso 1 1 calc R U . . .
H43B H 0.270825 0.708106 0.402426 0.108 Uiso 1 1 calc R U . . .
H43C H 0.083888 0.730107 0.416601 0.108 Uiso 1 1 calc R U . . .
C44 C 0.3534(8) 0.5416(5) 0.6254(4) 0.0315(15) Uani 1 1 d . . . . .
H44 H 0.303847 0.602836 0.594475 0.038 Uiso 1 1 calc R U . . .
C45 C 0.0143(14) 0.8398(10) 0.9238(7) 0.093(4) Uani 1 1 d . . . . .
H45 H 0.029347 0.778819 0.959205 0.112 Uiso 1 1 calc R U . . .
C46 C 0.8737(8) 0.6885(5) 0.5627(4) 0.0325(16) Uani 1 1 d . . . . .
H46 H 0.961064 0.698404 0.533324 0.039 Uiso 1 1 calc R U . . .
C47 C -0.0243(14) 1.0189(9) 0.8219(10) 0.112(6) Uani 1 1 d . . . . .
H47 H -0.037447 1.079769 0.786488 0.134 Uiso 1 1 calc R U . . .
C48 C 0.1929(9) 0.8748(6) 0.4964(4) 0.0414(18) Uani 1 1 d . . . . .
H48 H 0.146338 0.913458 0.451767 0.050 Uiso 1 1 calc R U . . .
C49 C -0.038(2) 0.9266(16) 0.9381(11) 0.144(8) Uani 1 1 d . . . . .
H49 H -0.063178 0.923930 0.984071 0.172 Uiso 1 1 calc R U . . .
C50 C 0.0864(8) 0.7613(5) 0.8346(4) 0.0335(16) Uani 1 1 d . . . . .
P1 P 1.0440(2) 0.33608(15) 0.78825(11) 0.0424(5) Uani 1 1 d . . . . .
F1 F 1.0041(8) 0.2636(4) 0.8584(4) 0.101(2) Uani 1 1 d . . . . .
F2 F 0.9584(8) 0.4199(4) 0.8155(4) 0.089(2) Uani 1 1 d . . . . .
F3 F 1.2106(7) 0.3319(6) 0.8205(3) 0.102(2) Uani 1 1 d . . . . .
F4 F 1.1239(10) 0.2547(6) 0.7608(5) 0.126(3) Uani 1 1 d . . . . .
F5 F 0.8745(7) 0.3465(7) 0.7541(4) 0.123(3) Uani 1 1 d . . . . .
F6 F 1.0866(8) 0.4120(5) 0.7196(3) 0.109(3) Uani 1 1 d . . . . .
O6 O 0.343(2) 1.0670(15) 0.9046(10) 0.266(10) Uani 1 1 d . . . . .
H6A H 0.251918 1.049817 0.917117 0.319 Uiso 1 1 d R U . . .
H6B H 0.412128 1.018427 0.901137 0.319 Uiso 1 1 d R U . . .
O5 O 0.550(3) 1.1204(10) 0.9471(14) 0.41(2) Uani 1 1 d . . . . .
H5A H 0.488286 1.083393 0.971607 0.492 Uiso 1 1 d R U . . .
H5B H 0.490946 1.173593 0.920337 0.492 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.053(5) . ?
Ir1 N2 2.052(5) . ?
Ir1 N3 2.152(6) . ?
Ir1 N4 2.140(5) . ?
Ir1 C1 2.013(6) . ?
Ir1 C12 2.004(6) . ?
O1 C9 1.195(11) . ?
O2 C9 1.315(12) . ?
O2 C11 1.475(11) . ?
O3 C37 1.184(9) . ?
O4 C37 1.314(11) . ?
O4 C39 1.465(10) . ?
N1 C26 1.365(9) . ?
N1 C32 1.354(8) . ?
N2 C6 1.364(8) . ?
N2 C8 1.340(8) . ?
N3 C14 1.348(9) . ?
N3 C22 1.346(9) . ?
N4 C30 1.360(9) . ?
N4 C44 1.339(9) . ?
C1 C4 1.419(9) . ?
C1 C28 1.395(9) . ?
C2 H2 0.9500 . ?
C2 C19 1.368(11) . ?
C2 C33 1.377(11) . ?
C3 H3 0.9500 . ?
C3 C47 1.32(2) . ?
C3 C49 1.39(3) . ?
C4 C6 1.481(9) . ?
C4 C20 1.398(9) . ?
C5 H5 0.9500 . ?
C5 C35 1.351(12) . ?
C5 C36 1.410(10) . ?
C6 C18 1.393(9) . ?
C7 H7 0.9500 . ?
C7 C34 1.391(12) . ?
C7 C42 1.388(12) . ?
C8 H8 0.9500 . ?
C8 C24 1.371(9) . ?
C9 C34 1.485(12) . ?
C10 C16 1.390(10) . ?
C10 C18 1.493(9) . ?
C10 C36 1.385(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C23 1.484(17) . ?
C12 C38 1.416(9) . ?
C12 C40 1.400(10) . ?
C13 H13 0.9500 . ?
C13 C27 1.370(11) . ?
C13 C31 1.382(11) . ?
C14 H14 0.9500 . ?
C14 C34 1.358(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(10) . ?
C15 C35 1.390(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C29 1.364(10) . ?
C17 C50 1.403(10) . ?
C18 C46 1.377(9) . ?
C19 H19 0.9500 . ?
C19 C40 1.389(10) . ?
C20 H20 0.9500 . ?
C20 C48 1.375(10) . ?
C21 H21 0.9500 . ?
C21 C41 1.357(14) . ?
C21 C47 1.383(15) . ?
C22 C30 1.484(10) . ?
C22 C42 1.380(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C46 1.385(10) . ?
C25 H25 0.9500 . ?
C25 C28 1.389(10) . ?
C25 C48 1.374(11) . ?
C26 C38 1.464(9) . ?
C26 C50 1.395(9) . ?
C27 H27 0.9500 . ?
C27 C30 1.367(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C32 1.371(9) . ?
C31 C37 1.504(11) . ?
C31 C44 1.376(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C38 1.410(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C43 1.487(15) . ?
C40 H40 0.9500 . ?
C41 C45 1.403(14) . ?
C41 C50 1.503(10) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C49 1.427(19) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
P1 F1 1.566(6) . ?
P1 F2 1.594(6) . ?
P1 F3 1.563(6) . ?
P1 F4 1.552(6) . ?
P1 F5 1.577(7) . ?
P1 F6 1.577(6) . ?
O6 H6A 0.8698 . ?
O6 H6B 0.8698 . ?
O5 H5A 0.8698 . ?
O5 H5B 0.8701 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N3 86.0(2) . . ?
N1 Ir1 N4 100.7(2) . . ?
N2 Ir1 N1 172.8(2) . . ?
N2 Ir1 N3 99.6(2) . . ?
N2 Ir1 N4 85.2(2) . . ?
N4 Ir1 N3 75.5(2) . . ?
C1 Ir1 N1 95.2(2) . . ?
C1 Ir1 N2 79.9(2) . . ?
C1 Ir1 N3 171.6(2) . . ?
C1 Ir1 N4 96.1(2) . . ?
C12 Ir1 N1 79.6(2) . . ?
C12 Ir1 N2 95.0(2) . . ?
C12 Ir1 N3 97.8(2) . . ?
C12 Ir1 N4 173.2(2) . . ?
C12 Ir1 C1 90.6(3) . . ?
C9 O2 C11 119.1(8) . . ?
C37 O4 C39 118.9(7) . . ?
C26 N1 Ir1 116.5(4) . . ?
C32 N1 Ir1 122.1(4) . . ?
C32 N1 C26 121.3(6) . . ?
C6 N2 Ir1 117.0(4) . . ?
C8 N2 Ir1 121.9(4) . . ?
C8 N2 C6 121.1(5) . . ?
C14 N3 Ir1 123.5(5) . . ?
C22 N3 Ir1 117.0(5) . . ?
C22 N3 C14 119.1(6) . . ?
C30 N4 Ir1 117.1(5) . . ?
C44 N4 Ir1 123.5(5) . . ?
C44 N4 C30 118.5(6) . . ?
C4 C1 Ir1 114.9(4) . . ?
C28 C1 Ir1 126.7(5) . . ?
C28 C1 C4 118.1(6) . . ?
C19 C2 H2 120.0 . . ?
C19 C2 C33 120.1(7) . . ?
C33 C2 H2 120.0 . . ?
C47 C3 H3 120.1 . . ?
C47 C3 C49 119.7(14) . . ?
C49 C3 H3 120.1 . . ?
C1 C4 C6 114.8(5) . . ?
C20 C4 C1 119.4(6) . . ?
C20 C4 C6 125.8(6) . . ?
C35 C5 H5 119.8 . . ?
C35 C5 C36 120.5(8) . . ?
C36 C5 H5 119.8 . . ?
N2 C6 C4 112.6(5) . . ?
N2 C6 C18 119.0(6) . . ?
C18 C6 C4 128.4(6) . . ?
C34 C7 H7 120.5 . . ?
C42 C7 H7 120.5 . . ?
C42 C7 C34 119.0(7) . . ?
N2 C8 H8 119.1 . . ?
N2 C8 C24 121.8(6) . . ?
C24 C8 H8 119.1 . . ?
O1 C9 O2 124.3(9) . . ?
O1 C9 C34 123.9(10) . . ?
O2 C9 C34 111.7(7) . . ?
C16 C10 C18 120.7(6) . . ?
C36 C10 C16 119.4(7) . . ?
C36 C10 C18 119.8(6) . . ?
O2 C11 H11A 110.5 . . ?
O2 C11 H11B 110.5 . . ?
O2 C11 C23 106.2(9) . . ?
H11A C11 H11B 108.7 . . ?
C23 C11 H11A 110.5 . . ?
C23 C11 H11B 110.5 . . ?
C38 C12 Ir1 115.2(5) . . ?
C40 C12 Ir1 127.3(5) . . ?
C40 C12 C38 117.2(6) . . ?
C27 C13 H13 120.4 . . ?
C27 C13 C31 119.3(7) . . ?
C31 C13 H13 120.4 . . ?
N3 C14 H14 118.6 . . ?
N3 C14 C34 122.8(7) . . ?
C34 C14 H14 118.6 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C35 120.0(7) . . ?
C35 C15 H15 120.0 . . ?
C10 C16 H16 120.0 . . ?
C15 C16 C10 120.1(7) . . ?
C15 C16 H16 120.0 . . ?
C29 C17 H17 119.4 . . ?
C29 C17 C50 121.1(7) . . ?
C50 C17 H17 119.4 . . ?
C6 C18 C10 123.4(6) . . ?
C46 C18 C6 119.1(6) . . ?
C46 C18 C10 117.4(6) . . ?
C2 C19 H19 119.4 . . ?
C2 C19 C40 121.2(7) . . ?
C40 C19 H19 119.4 . . ?
C4 C20 H20 119.5 . . ?
C48 C20 C4 121.0(7) . . ?
C48 C20 H20 119.5 . . ?
C41 C21 H21 120.1 . . ?
C41 C21 C47 119.8(12) . . ?
C47 C21 H21 120.1 . . ?
N3 C22 C30 115.1(6) . . ?
N3 C22 C42 121.2(7) . . ?
C42 C22 C30 123.7(7) . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C24 H24 121.0 . . ?
C8 C24 C46 117.9(6) . . ?
C46 C24 H24 121.0 . . ?
C28 C25 H25 119.8 . . ?
C48 C25 H25 119.8 . . ?
C48 C25 C28 120.4(7) . . ?
N1 C26 C38 112.8(6) . . ?
N1 C26 C50 119.0(6) . . ?
C50 C26 C38 128.2(6) . . ?
C13 C27 H27 120.0 . . ?
C30 C27 C13 120.0(7) . . ?
C30 C27 H27 120.0 . . ?
C1 C28 H28 119.5 . . ?
C25 C28 C1 121.0(7) . . ?
C25 C28 H28 119.5 . . ?
C17 C29 H29 120.6 . . ?
C17 C29 C32 118.7(7) . . ?
C32 C29 H29 120.6 . . ?
N4 C30 C22 114.6(6) . . ?
N4 C30 C27 121.2(7) . . ?
C27 C30 C22 124.1(7) . . ?
C13 C31 C37 121.3(7) . . ?
C44 C31 C13 118.4(7) . . ?
C44 C31 C37 120.1(7) . . ?
N1 C32 C29 121.0(6) . . ?
N1 C32 H32 119.5 . . ?
C29 C32 H32 119.5 . . ?
C2 C33 H33 120.1 . . ?
C2 C33 C38 119.8(7) . . ?
C38 C33 H33 120.1 . . ?
C7 C34 C9 119.5(8) . . ?
C14 C34 C7 118.6(8) . . ?
C14 C34 C9 121.8(8) . . ?
C5 C35 C15 120.3(7) . . ?
C5 C35 H35 119.9 . . ?
C15 C35 H35 119.9 . . ?
C5 C36 H36 120.2 . . ?
C10 C36 C5 119.7(7) . . ?
C10 C36 H36 120.2 . . ?
O3 C37 O4 125.6(9) . . ?
O3 C37 C31 122.6(9) . . ?
O4 C37 C31 111.5(7) . . ?
C12 C38 C26 114.7(6) . . ?
C33 C38 C12 120.5(6) . . ?
C33 C38 C26 124.7(6) . . ?
O4 C39 H39A 109.9 . . ?
O4 C39 H39B 109.9 . . ?
O4 C39 C43 109.0(8) . . ?
H39A C39 H39B 108.3 . . ?
C43 C39 H39A 109.9 . . ?
C43 C39 H39B 109.9 . . ?
C12 C40 H40 119.6 . . ?
C19 C40 C12 120.9(7) . . ?
C19 C40 H40 119.6 . . ?
C21 C41 C45 121.4(9) . . ?
C21 C41 C50 119.7(8) . . ?
C45 C41 C50 118.8(9) . . ?
C7 C42 H42 120.4 . . ?
C22 C42 C7 119.2(8) . . ?
C22 C42 H42 120.4 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C31 122.6(7) . . ?
N4 C44 H44 118.7 . . ?
C31 C44 H44 118.7 . . ?
C41 C45 H45 122.0 . . ?
C41 C45 C49 116.0(15) . . ?
C49 C45 H45 122.0 . . ?
C18 C46 C24 120.9(6) . . ?
C18 C46 H46 119.5 . . ?
C24 C46 H46 119.5 . . ?
C3 C47 C21 122.1(16) . . ?
C3 C47 H47 119.0 . . ?
C21 C47 H47 119.0 . . ?
C20 C48 H48 120.1 . . ?
C25 C48 C20 119.9(7) . . ?
C25 C48 H48 120.1 . . ?
C3 C49 C45 121.0(15) . . ?
C3 C49 H49 119.5 . . ?
C45 C49 H49 119.5 . . ?
C17 C50 C41 118.7(6) . . ?
C26 C50 C17 118.2(7) . . ?
C26 C50 C41 123.0(6) . . ?
F1 P1 F2 87.5(4) . . ?
F1 P1 F5 92.2(5) . . ?
F1 P1 F6 177.2(5) . . ?
F3 P1 F1 90.0(4) . . ?
F3 P1 F2 92.1(4) . . ?
F3 P1 F5 176.8(5) . . ?
F3 P1 F6 88.2(4) . . ?
F4 P1 F1 92.7(4) . . ?
F4 P1 F2 178.8(5) . . ?
F4 P1 F3 89.1(5) . . ?
F4 P1 F5 93.1(5) . . ?
F4 P1 F6 89.4(4) . . ?
F5 P1 F2 85.7(4) . . ?
F6 P1 F2 90.5(4) . . ?
F6 P1 F5 89.6(5) . . ?
H6A O6 H6B 109.5 . . ?
H5A O5 H5B 109.5 . . ?

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 C26 C38 -10.9(7) . . . . ?
Ir1 N1 C26 C50 168.2(5) . . . . ?
Ir1 N1 C32 C29 -174.8(5) . . . . ?
Ir1 N2 C6 C4 -8.7(7) . . . . ?
Ir1 N2 C6 C18 172.0(4) . . . . ?
Ir1 N2 C8 C24 -174.5(5) . . . . ?
Ir1 N3 C14 C34 171.2(5) . . . . ?
Ir1 N3 C22 C30 6.8(7) . . . . ?
Ir1 N3 C22 C42 -172.3(5) . . . . ?
Ir1 N4 C30 C22 7.9(7) . . . . ?
Ir1 N4 C30 C27 -169.2(5) . . . . ?
Ir1 N4 C44 C31 167.4(5) . . . . ?
Ir1 C1 C4 C6 -6.8(7) . . . . ?
Ir1 C1 C4 C20 170.3(5) . . . . ?
Ir1 C1 C28 C25 -172.9(6) . . . . ?
Ir1 C12 C38 C26 -7.9(8) . . . . ?
Ir1 C12 C38 C33 167.6(5) . . . . ?
Ir1 C12 C40 C19 -169.4(6) . . . . ?
O1 C9 C34 C7 -9.8(15) . . . . ?
O1 C9 C34 C14 170.1(10) . . . . ?
O2 C9 C34 C7 174.1(8) . . . . ?
O2 C9 C34 C14 -6.0(12) . . . . ?
N1 C26 C38 C12 12.1(8) . . . . ?
N1 C26 C38 C33 -163.2(7) . . . . ?
N1 C26 C50 C17 8.6(10) . . . . ?
N1 C26 C50 C41 -167.6(7) . . . . ?
N2 C6 C18 C10 -173.5(6) . . . . ?
N2 C6 C18 C46 4.2(9) . . . . ?
N2 C8 C24 C46 1.1(11) . . . . ?
N3 C14 C34 C7 2.2(11) . . . . ?
N3 C14 C34 C9 -177.7(7) . . . . ?
N3 C22 C30 N4 -9.6(9) . . . . ?
N3 C22 C30 C27 167.4(6) . . . . ?
N3 C22 C42 C7 -0.9(11) . . . . ?
C1 C4 C6 N2 10.0(8) . . . . ?
C1 C4 C6 C18 -170.8(6) . . . . ?
C1 C4 C20 C48 3.8(11) . . . . ?
C2 C19 C40 C12 -0.5(12) . . . . ?
C2 C33 C38 C12 5.4(11) . . . . ?
C2 C33 C38 C26 -179.6(7) . . . . ?
C4 C1 C28 C25 1.1(10) . . . . ?
C4 C6 C18 C10 7.3(10) . . . . ?
C4 C6 C18 C46 -175.0(6) . . . . ?
C4 C20 C48 C25 0.2(12) . . . . ?
C6 N2 C8 C24 2.5(11) . . . . ?
C6 C4 C20 C48 -179.4(7) . . . . ?
C6 C18 C46 C24 -0.6(10) . . . . ?
C8 N2 C6 C4 174.1(6) . . . . ?
C8 N2 C6 C18 -5.2(9) . . . . ?
C8 C24 C46 C18 -2.0(11) . . . . ?
C9 O2 C11 C23 -161.3(10) . . . . ?
C10 C18 C46 C24 177.2(6) . . . . ?
C11 O2 C9 O1 3.7(16) . . . . ?
C11 O2 C9 C34 179.8(8) . . . . ?
C13 C27 C30 N4 1.0(11) . . . . ?
C13 C27 C30 C22 -175.8(7) . . . . ?
C13 C31 C37 O3 -18.9(12) . . . . ?
C13 C31 C37 O4 166.6(7) . . . . ?
C13 C31 C44 N4 1.2(10) . . . . ?
C14 N3 C22 C30 179.7(6) . . . . ?
C14 N3 C22 C42 0.6(10) . . . . ?
C16 C10 C18 C6 63.8(9) . . . . ?
C16 C10 C18 C46 -114.0(8) . . . . ?
C16 C10 C36 C5 -2.0(11) . . . . ?
C16 C15 C35 C5 -0.7(13) . . . . ?
C17 C29 C32 N1 4.7(11) . . . . ?
C18 C10 C16 C15 178.7(7) . . . . ?
C18 C10 C36 C5 -178.2(7) . . . . ?
C19 C2 C33 C38 -0.6(12) . . . . ?
C20 C4 C6 N2 -166.9(6) . . . . ?
C20 C4 C6 C18 12.3(11) . . . . ?
C21 C41 C45 C49 1.9(16) . . . . ?
C21 C41 C50 C17 -114.8(9) . . . . ?
C21 C41 C50 C26 61.4(11) . . . . ?
C22 N3 C14 C34 -1.3(10) . . . . ?
C26 N1 C32 C29 1.4(10) . . . . ?
C27 C13 C31 C37 176.0(7) . . . . ?
C27 C13 C31 C44 0.6(11) . . . . ?
C28 C1 C4 C6 178.6(6) . . . . ?
C28 C1 C4 C20 -4.3(10) . . . . ?
C28 C25 C48 C20 -3.5(12) . . . . ?
C29 C17 C50 C26 -2.6(11) . . . . ?
C29 C17 C50 C41 173.7(8) . . . . ?
C30 N4 C44 C31 -1.8(10) . . . . ?
C30 C22 C42 C7 -179.9(7) . . . . ?
C31 C13 C27 C30 -1.6(11) . . . . ?
C32 N1 C26 C38 172.7(6) . . . . ?
C32 N1 C26 C50 -8.2(10) . . . . ?
C33 C2 C19 C40 -1.8(13) . . . . ?
C34 C7 C42 C22 1.8(12) . . . . ?
C35 C5 C36 C10 0.2(13) . . . . ?
C35 C15 C16 C10 -1.1(12) . . . . ?
C36 C5 C35 C15 1.1(13) . . . . ?
C36 C10 C16 C15 2.4(11) . . . . ?
C36 C10 C18 C6 -120.0(7) . . . . ?
C36 C10 C18 C46 62.2(9) . . . . ?
C37 O4 C39 C43 -143.7(9) . . . . ?
C37 C31 C44 N4 -174.3(6) . . . . ?
C38 C12 C40 C19 5.0(11) . . . . ?
C38 C26 C50 C17 -172.4(7) . . . . ?
C38 C26 C50 C41 11.4(12) . . . . ?
C39 O4 C37 O3 -0.6(14) . . . . ?
C39 O4 C37 C31 173.7(7) . . . . ?
C40 C12 C38 C26 177.0(6) . . . . ?
C40 C12 C38 C33 -7.4(10) . . . . ?
C41 C21 C47 C3 0.8(19) . . . . ?
C41 C45 C49 C3 -2(2) . . . . ?
C42 C7 C34 C9 177.5(7) . . . . ?
C42 C7 C34 C14 -2.4(12) . . . . ?
C42 C22 C30 N4 169.5(6) . . . . ?
C42 C22 C30 C27 -13.5(11) . . . . ?
C44 N4 C30 C22 177.7(6) . . . . ?
C44 N4 C30 C27 0.7(9) . . . . ?
C44 C31 C37 O3 156.5(8) . . . . ?
C44 C31 C37 O4 -18.0(10) . . . . ?
C45 C41 C50 C17 62.8(11) . . . . ?
C45 C41 C50 C26 -121.1(9) . . . . ?
C47 C3 C49 C45 2(3) . . . . ?
C47 C21 C41 C45 -1.2(15) . . . . ?
C47 C21 C41 C50 176.3(9) . . . . ?
C48 C25 C28 C1 2.9(12) . . . . ?
C49 C3 C47 C21 -1(3) . . . . ?
C50 C17 C29 C32 -4.0(12) . . . . ?
C50 C26 C38 C12 -166.9(7) . . . . ?
C50 C26 C38 C33 17.8(12) . . . . ?
C50 C41 C45 C49 -175.6(10) . . . . ?

_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_a_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2268064'
loop_
_audit_author_name
_audit_author_address
'Yan Chen'
;DaLian University of Technology
China
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Ir N4, F6 P, C2 H3 N'
_chemical_formula_sum            'C46 H35 F6 Ir N5 P'
_chemical_formula_weight         994.96
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1348(12)
_cell_length_b                   11.7006(5)
_cell_length_c                   15.5194(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.085(2)
_cell_angle_gamma                90
_cell_volume                     3930.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.6905.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7197
_reflns_number_total             8553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.483
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.066
_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)+(0.0420P)²+8.2271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1003
_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.a Aromatic/amide H refined with riding coordinates:
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C018(H018), C01A(H01A), C01B(H01B), C00C(H00C), C01C(H01C),
 C01D(H01D), C00E(H00E), C01E(H01E), C00F(H00F), C01F(H01F), C01G(H01G),
 C00H(H00H), C01I(H01I), C00J(H00J), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C01L(H01H,H01J,H01K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.70532(2) 0.24544(2) 0.32643(2) 0.02012(7) Uani 1 1 d . . . . .
N1 N 0.75368(14) 0.1161(3) 0.2834(2) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.67141(14) 0.3893(3) 0.3743(2) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.62174(15) 0.2212(3) 0.2311(2) 0.0253(6) Uani 1 1 d . . . . .
N4 N 0.65429(14) 0.1258(3) 0.3875(2) 0.0239(6) Uani 1 1 d . . . . .
C009 C 0.83341(16) 0.1871(3) 0.3975(2) 0.0223(7) Uani 1 1 d . . . . .
C010 C 0.65516(19) 0.5801(3) 0.4704(3) 0.0332(9) Uani 1 1 d . . . . .
H010 H 0.650265 0.644867 0.505167 0.040 Uiso 1 1 calc R U . . .
C011 C 0.94647(19) 0.1691(4) 0.2778(3) 0.0316(9) Uani 1 1 d . . . . .
H011 H 0.918755 0.228573 0.253834 0.038 Uiso 1 1 calc R U . . .
C012 C 0.82855(19) -0.0318(3) 0.2144(3) 0.0319(9) Uani 1 1 d . . . . .
H012 H 0.854224 -0.081310 0.189373 0.038 Uiso 1 1 calc R U . . .
C013 C 0.52748(19) 0.1162(4) 0.1904(3) 0.0353(9) Uani 1 1 d . . . . .
H013 H 0.500179 0.059462 0.203833 0.042 Uiso 1 1 calc R U . . .
C014 C 0.9637(2) -0.0232(4) 0.3304(3) 0.0371(10) Uani 1 1 d . . . . .
H014 H 0.948368 -0.096122 0.342340 0.044 Uiso 1 1 calc R U . . .
C015 C 0.7716(2) 0.8767(4) 0.4251(3) 0.0400(10) Uani 1 1 d . . . . .
H015 H 0.759684 0.953559 0.410914 0.048 Uiso 1 1 calc R U . . .
C016 C 0.5656(2) 0.0053(4) 0.3696(3) 0.0378(10) Uani 1 1 d . . . . .
H016 H 0.528175 -0.021741 0.333674 0.045 Uiso 1 1 calc R U . . .
C018 C 0.8059(2) 0.6526(4) 0.4655(3) 0.0366(10) Uani 1 1 d . . . . .
H018 H 0.817998 0.575729 0.479139 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7845(2) 0.2536(3) 0.4173(3) 0.0225(8) Uani 1 1 d . . . . .
C20 C 0.74460(17) 0.3659(3) 0.2638(2) 0.0221(7) Uani 1 1 d . . . . .
C00A C 0.81617(17) 0.1151(3) 0.3182(2) 0.0230(7) Uani 1 1 d . . . . .
C01A C 0.7275(2) 0.7899(4) 0.4101(3) 0.0359(9) Uani 1 1 d . . . . .
H01A H 0.685490 0.808146 0.386536 0.043 Uiso 1 1 calc R U . . .
C00B C 0.73770(17) 0.4788(3) 0.2930(2) 0.0248(7) Uani 1 1 d . . . . .
C01B C 0.8326(2) 0.8510(4) 0.4606(3) 0.0411(11) Uani 1 1 d . . . . .
H01B H 0.862651 0.910200 0.470373 0.049 Uiso 1 1 calc R U . . .
C00C C 0.77498(17) 0.3527(3) 0.1935(2) 0.0268(8) Uani 1 1 d . . . . .
H00C H 0.782073 0.278029 0.173681 0.032 Uiso 1 1 calc R U . . .
C01C C 0.5854(2) -0.0372(4) 0.4536(3) 0.0394(10) Uani 1 1 d . . . . .
H01C H 0.561876 -0.093632 0.476073 0.047 Uiso 1 1 calc R U . . .
C00D C 0.70255(17) 0.4876(3) 0.3638(2) 0.0248(7) Uani 1 1 d . . . . .
C01D C 0.5135(2) 0.1744(4) 0.1118(3) 0.0392(10) Uani 1 1 d . . . . .
H01D H 0.476290 0.158074 0.070614 0.047 Uiso 1 1 calc R U . . .
C00E C 0.79691(18) 0.3189(3) 0.4942(2) 0.0265(8) Uani 1 1 d . . . . .
H00E H 0.764815 0.363349 0.509553 0.032 Uiso 1 1 calc R U . . .
C01E C 1.0270(2) -0.0035(5) 0.3461(3) 0.0468(12) Uani 1 1 d . . . . .
H01E H 1.054833 -0.062772 0.369984 0.056 Uiso 1 1 calc R U . . .
C00F C 0.9027(2) 0.2543(3) 0.5292(3) 0.0299(9) Uani 1 1 d . . . . .
H00F H 0.942525 0.256097 0.566832 0.036 Uiso 1 1 calc R U . . .
C01F C 0.8501(3) 0.7396(4) 0.4819(4) 0.0431(12) Uani 1 1 d . . . . .
H01F H 0.891959 0.722221 0.507623 0.052 Uiso 1 1 calc R U . . .
C00G C 0.58190(16) 0.1414(3) 0.2500(2) 0.0251(8) Uani 1 1 d . . . . .
C01G C 1.0496(2) 0.1006(5) 0.3274(3) 0.0482(12) Uani 1 1 d . . . . .
H01G H 1.092931 0.112958 0.338103 0.058 Uiso 1 1 calc R U . . .
C00H C 0.79476(18) 0.4465(4) 0.1525(3) 0.0296(8) Uani 1 1 d . . . . .
H00H H 0.815356 0.435425 0.105232 0.035 Uiso 1 1 calc R U . . .
C00I C 0.60011(17) 0.0874(3) 0.3374(3) 0.0267(8) Uani 1 1 d . . . . .
C01I C 1.0092(2) 0.1881(4) 0.2927(3) 0.0411(10) Uani 1 1 d . . . . .
H01I H 1.024727 0.260299 0.279542 0.049 Uiso 1 1 calc R U . . .
C00J C 0.85504(18) 0.3203(3) 0.5486(3) 0.0286(8) Uani 1 1 d . . . . .
H00J H 0.862475 0.366797 0.599929 0.034 Uiso 1 1 calc R U . . .
C00K C 0.85495(17) 0.0473(3) 0.2783(2) 0.0242(7) Uani 1 1 d . . . . .
C00L C 0.69880(17) 0.5818(3) 0.4179(3) 0.0273(8) Uani 1 1 d . . . . .
C00M C 0.92308(17) 0.0637(3) 0.2973(2) 0.0259(8) Uani 1 1 d . . . . .
C00N C 0.67272(19) 0.0843(3) 0.4694(3) 0.0298(8) Uani 1 1 d . . . . .
H00N H 0.710192 0.111986 0.504657 0.036 Uiso 1 1 calc R U . . .
C00O C 0.78475(19) 0.5569(4) 0.1798(3) 0.0314(9) Uani 1 1 d . . . . .
H00O H 0.797343 0.620838 0.150250 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.89181(18) 0.1858(3) 0.4544(3) 0.0281(8) Uani 1 1 d . . . . .
H00Q H 0.923686 0.138307 0.441761 0.034 Uiso 1 1 calc R U . . .
C00R C 0.72929(19) 0.0399(3) 0.2205(3) 0.0299(8) Uani 1 1 d . . . . .
H00R H 0.685894 0.040204 0.198440 0.036 Uiso 1 1 calc R U . . .
C00S C 0.62908(18) 0.3895(3) 0.4253(3) 0.0304(8) Uani 1 1 d . . . . .
H00S H 0.605805 0.322074 0.428773 0.037 Uiso 1 1 calc R U . . .
C00T C 0.75640(18) 0.5730(3) 0.2503(3) 0.0294(8) Uani 1 1 d . . . . .
H00T H 0.749697 0.648167 0.269510 0.035 Uiso 1 1 calc R U . . .
C00U C 0.74448(19) 0.6777(3) 0.4293(3) 0.0289(8) Uani 1 1 d . . . . .
C00V C 0.6397(2) 0.0033(4) 0.5045(3) 0.0353(9) Uani 1 1 d . . . . .
H00V H 0.654200 -0.024062 0.562843 0.042 Uiso 1 1 calc R U . . .
C00W C 0.7647(2) -0.0383(4) 0.1872(3) 0.0351(9) Uani 1 1 d . . . . .
H00W H 0.746021 -0.095290 0.146603 0.042 Uiso 1 1 calc R U . . .
C00X C 0.6070(2) 0.2765(4) 0.1539(3) 0.0320(9) Uani 1 1 d . . . . .
H00X H 0.634954 0.332425 0.140889 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.6185(2) 0.4839(4) 0.4722(3) 0.0361(10) Uani 1 1 d . . . . .
H00Y H 0.586963 0.483642 0.505313 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.5535(2) 0.2563(4) 0.0927(3) 0.0364(10) Uani 1 1 d . . . . .
H00Z H 0.544409 0.297640 0.038844 0.044 Uiso 1 1 calc R U . . .
P1 P 0.42344(6) 0.27104(11) 0.33223(8) 0.0368(3) Uani 1 1 d . . . . .
F1 F 0.4683(4) 0.1781(6) 0.3792(5) 0.180(4) Uani 1 1 d . . . . .
F2 F 0.4057(3) 0.1903(8) 0.2580(5) 0.194(4) Uani 1 1 d . . . . .
F3 F 0.3699(3) 0.2320(4) 0.3745(5) 0.137(3) Uani 1 1 d . . . . .
F4 F 0.3856(2) 0.3758(4) 0.2930(4) 0.135(2) Uani 1 1 d . . . . .
F5 F 0.4461(3) 0.3577(7) 0.4100(4) 0.159(3) Uani 1 1 d . . . . .
F6 F 0.48044(19) 0.3149(4) 0.2934(3) 0.0972(14) Uani 1 1 d . . . . .
N5 N 1.0365(2) 0.4512(4) 0.4011(3) 0.0625(13) Uani 1 1 d . . . . .
C01J C 0.9847(3) 0.4641(4) 0.3889(3) 0.0468(12) Uani 1 1 d . . . . .
C01L C 0.9176(3) 0.4812(5) 0.3735(4) 0.0557(13) Uani 1 1 d . . . . .
H01H H 0.897800 0.443412 0.318464 0.084 Uiso 1 1 calc R U . . .
H01J H 0.908428 0.563194 0.369158 0.084 Uiso 1 1 calc R U . . .
H01K H 0.901849 0.448456 0.422566 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.045(3) . ?
Ir1 N2 2.045(3) . ?
Ir1 N3 2.132(3) . ?
Ir1 N4 2.140(3) . ?
Ir1 C19 2.008(4) . ?
Ir1 C20 2.011(4) . ?
N1 C00A 1.376(5) . ?
N1 C00R 1.349(5) . ?
N2 C00D 1.368(5) . ?
N2 C00S 1.347(5) . ?
N3 C00G 1.358(5) . ?
N3 C00X 1.341(5) . ?
N4 C00I 1.362(5) . ?
N4 C00N 1.342(5) . ?
C009 C19 1.419(5) . ?
C009 C00A 1.474(5) . ?
C009 C00Q 1.405(5) . ?
C010 H010 0.9500 . ?
C010 C00L 1.387(6) . ?
C010 C00Y 1.391(6) . ?
C011 H011 0.9500 . ?
C011 C01I 1.377(6) . ?
C011 C00M 1.396(6) . ?
C012 H012 0.9500 . ?
C012 C00K 1.392(5) . ?
C012 C00W 1.390(6) . ?
C013 H013 0.9500 . ?
C013 C01D 1.374(6) . ?
C013 C00G 1.388(5) . ?
C014 H014 0.9500 . ?
C014 C01E 1.390(6) . ?
C014 C00M 1.383(5) . ?
C015 H015 0.9500 . ?
C015 C01A 1.393(7) . ?
C015 C01B 1.381(7) . ?
C016 H016 0.9500 . ?
C016 C01C 1.379(6) . ?
C016 C00I 1.384(5) . ?
C018 H018 0.9500 . ?
C018 C01F 1.398(6) . ?
C018 C00U 1.389(6) . ?
C19 C00E 1.396(5) . ?
C20 C00B 1.414(5) . ?
C20 C00C 1.405(5) . ?
C00A C00K 1.404(5) . ?
C01A H01A 0.9500 . ?
C01A C00U 1.382(6) . ?
C00B C00D 1.477(5) . ?
C00B C00T 1.393(5) . ?
C01B H01B 0.9500 . ?
C01B C01F 1.380(6) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.385(6) . ?
C01C H01C 0.9500 . ?
C01C C00V 1.379(6) . ?
C00D C00L 1.400(5) . ?
C01D H01D 0.9500 . ?
C01D C00Z 1.380(7) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.383(5) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.371(7) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.390(6) . ?
C00F C00Q 1.390(6) . ?
C01F H01F 0.9500 . ?
C00G C00I 1.473(5) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.392(7) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.391(6) . ?
C01I H01I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00M 1.487(5) . ?
C00L C00U 1.495(5) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.376(6) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.383(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.374(6) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.370(6) . ?
C00T H00T 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.375(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
P1 F1 1.548(5) . ?
P1 F2 1.478(5) . ?
P1 F3 1.540(5) . ?
P1 F4 1.537(4) . ?
P1 F5 1.576(5) . ?
P1 F6 1.592(4) . ?
N5 C01J 1.131(7) . ?
C01J C01L 1.468(8) . ?
C01L H01H 0.9800 . ?
C01L H01J 0.9800 . ?
C01L H01K 0.9800 . ?

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 170.01(12) . . ?
N1 Ir1 N3 96.46(13) . . ?
N1 Ir1 N4 91.25(13) . . ?
N2 Ir1 N3 91.74(13) . . ?
N2 Ir1 N4 96.29(12) . . ?
N3 Ir1 N4 76.02(12) . . ?
C19 Ir1 N1 79.94(14) . . ?
C19 Ir1 N2 92.20(14) . . ?
C19 Ir1 N3 175.08(13) . . ?
C19 Ir1 N4 100.61(13) . . ?
C19 Ir1 C20 84.49(14) . . ?
C20 Ir1 N1 92.98(15) . . ?
C20 Ir1 N2 80.04(14) . . ?
C20 Ir1 N3 99.10(14) . . ?
C20 Ir1 N4 173.89(13) . . ?
C00A N1 Ir1 115.5(2) . . ?
C00R N1 Ir1 124.6(3) . . ?
C00R N1 C00A 119.7(3) . . ?
C00D N2 Ir1 114.6(2) . . ?
C00S N2 Ir1 124.6(3) . . ?
C00S N2 C00D 119.9(3) . . ?
C00G N3 Ir1 116.8(3) . . ?
C00X N3 Ir1 124.7(3) . . ?
C00X N3 C00G 118.6(3) . . ?
C00I N4 Ir1 116.5(2) . . ?
C00N N4 Ir1 124.9(3) . . ?
C00N N4 C00I 118.6(3) . . ?
C19 C009 C00A 114.7(3) . . ?
C00Q C009 C19 120.9(3) . . ?
C00Q C009 C00A 124.1(3) . . ?
C00L C010 H010 119.9 . . ?
C00L C010 C00Y 120.3(4) . . ?
C00Y C010 H010 119.9 . . ?
C01I C011 H011 119.6 . . ?
C01I C011 C00M 120.9(4) . . ?
C00M C011 H011 119.6 . . ?
C00K C012 H012 119.9 . . ?
C00W C012 H012 119.9 . . ?
C00W C012 C00K 120.1(4) . . ?
C01D C013 H013 120.3 . . ?
C01D C013 C00G 119.3(4) . . ?
C00G C013 H013 120.3 . . ?
C01E C014 H014 120.1 . . ?
C00M C014 H014 120.1 . . ?
C00M C014 C01E 119.7(4) . . ?
C01A C015 H015 120.0 . . ?
C01B C015 H015 120.0 . . ?
C01B C015 C01A 120.0(4) . . ?
C01C C016 H016 119.9 . . ?
C01C C016 C00I 120.1(4) . . ?
C00I C016 H016 119.9 . . ?
C01F C018 H018 119.7 . . ?
C00U C018 H018 119.7 . . ?
C00U C018 C01F 120.6(4) . . ?
C009 C19 Ir1 114.5(3) . . ?
C00E C19 Ir1 127.9(3) . . ?
C00E C19 C009 117.5(4) . . ?
C00B C20 Ir1 114.4(3) . . ?
C00C C20 Ir1 128.6(3) . . ?
C00C C20 C00B 116.9(3) . . ?
N1 C00A C009 112.7(3) . . ?
N1 C00A C00K 119.3(3) . . ?
C00K C00A C009 128.0(3) . . ?
C015 C01A H01A 119.7 . . ?
C00U C01A C015 120.5(4) . . ?
C00U C01A H01A 119.7 . . ?
C20 C00B C00D 114.3(3) . . ?
C00T C00B C20 121.6(3) . . ?
C00T C00B C00D 123.7(3) . . ?
C015 C01B H01B 119.9 . . ?
C01F C01B C015 120.3(4) . . ?
C01F C01B H01B 119.9 . . ?
C20 C00C H00C 119.4 . . ?
C00H C00C C20 121.2(4) . . ?
C00H C00C H00C 119.4 . . ?
C016 C01C H01C 120.5 . . ?
C00V C01C C016 118.9(4) . . ?
C00V C01C H01C 120.5 . . ?
N2 C00D C00B 112.8(3) . . ?
N2 C00D C00L 119.7(3) . . ?
C00L C00D C00B 127.5(3) . . ?
C013 C01D H01D 120.0 . . ?
C013 C01D C00Z 119.9(4) . . ?
C00Z C01D H01D 120.0 . . ?
C19 C00E H00E 119.3 . . ?
C00J C00E C19 121.4(4) . . ?
C00J C00E H00E 119.3 . . ?
C014 C01E H01E 119.7 . . ?
C01G C01E C014 120.6(4) . . ?
C01G C01E H01E 119.7 . . ?
C00J C00F H00F 120.2 . . ?
C00Q C00F H00F 120.2 . . ?
C00Q C00F C00J 119.6(4) . . ?
C018 C01F H01F 120.2 . . ?
C01B C01F C018 119.5(5) . . ?
C01B C01F H01F 120.2 . . ?
N3 C00G C013 120.9(4) . . ?
N3 C00G C00I 115.4(3) . . ?
C013 C00G C00I 123.7(4) . . ?
C01E C01G H01G 119.9 . . ?
C01E C01G C01I 120.2(4) . . ?
C01I C01G H01G 119.9 . . ?
C00C C00H H00H 119.7 . . ?
C00C C00H C00O 120.6(4) . . ?
C00O C00H H00H 119.7 . . ?
N4 C00I C016 120.7(4) . . ?
N4 C00I C00G 115.0(3) . . ?
C016 C00I C00G 124.3(4) . . ?
C011 C01I C01G 119.3(4) . . ?
C011 C01I H01I 120.3 . . ?
C01G C01I H01I 120.3 . . ?
C00E C00J C00F 120.8(4) . . ?
C00E C00J H00J 119.6 . . ?
C00F C00J H00J 119.6 . . ?
C012 C00K C00A 119.0(3) . . ?
C012 C00K C00M 119.0(3) . . ?
C00A C00K C00M 121.8(3) . . ?
C010 C00L C00D 118.5(4) . . ?
C010 C00L C00U 118.6(4) . . ?
C00D C00L C00U 122.6(3) . . ?
C011 C00M C00K 118.6(3) . . ?
C014 C00M C011 119.3(4) . . ?
C014 C00M C00K 122.1(4) . . ?
N4 C00N H00N 118.5 . . ?
N4 C00N C00V 122.9(4) . . ?
C00V C00N H00N 118.5 . . ?
C00H C00O H00O 120.1 . . ?
C00T C00O C00H 119.7(4) . . ?
C00T C00O H00O 120.1 . . ?
C009 C00Q H00Q 120.2 . . ?
C00F C00Q C009 119.6(4) . . ?
C00F C00Q H00Q 120.2 . . ?
N1 C00R H00R 118.7 . . ?
N1 C00R C00W 122.7(4) . . ?
C00W C00R H00R 118.7 . . ?
N2 C00S H00S 119.0 . . ?
N2 C00S C00Y 122.1(4) . . ?
C00Y C00S H00S 119.0 . . ?
C00B C00T H00T 120.1 . . ?
C00O C00T C00B 119.8(4) . . ?
C00O C00T H00T 120.1 . . ?
C018 C00U C00L 118.1(4) . . ?
C01A C00U C018 119.1(4) . . ?
C01A C00U C00L 122.8(4) . . ?
C01C C00V H00V 120.6 . . ?
C00N C00V C01C 118.8(4) . . ?
C00N C00V H00V 120.6 . . ?
C012 C00W H00W 120.9 . . ?
C00R C00W C012 118.2(4) . . ?
C00R C00W H00W 120.9 . . ?
N3 C00X H00X 118.4 . . ?
N3 C00X C00Z 123.2(4) . . ?
C00Z C00X H00X 118.4 . . ?
C010 C00Y H00Y 120.8 . . ?
C00S C00Y C010 118.5(4) . . ?
C00S C00Y H00Y 120.8 . . ?
C01D C00Z H00Z 121.0 . . ?
C00X C00Z C01D 118.1(4) . . ?
C00X C00Z H00Z 121.0 . . ?
F1 P1 F5 91.2(5) . . ?
F1 P1 F6 85.6(3) . . ?
F2 P1 F1 87.6(5) . . ?
F2 P1 F3 92.2(4) . . ?
F2 P1 F4 99.7(5) . . ?
F2 P1 F5 176.8(3) . . ?
F2 P1 F6 90.8(3) . . ?
F3 P1 F1 93.8(4) . . ?
F3 P1 F5 90.8(3) . . ?
F3 P1 F6 176.9(3) . . ?
F4 P1 F1 171.7(5) . . ?
F4 P1 F3 90.1(3) . . ?
F4 P1 F5 81.3(4) . . ?
F4 P1 F6 90.1(3) . . ?
F5 P1 F6 86.1(3) . . ?
N5 C01J C01L 179.6(7) . . ?
C01J C01L H01H 109.5 . . ?
C01J C01L H01J 109.5 . . ?
C01J C01L H01K 109.5 . . ?
H01H C01L H01J 109.5 . . ?
H01H C01L H01K 109.5 . . ?
H01J C01L H01K 109.5 . . ?

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 C00A C009 16.0(4) . . . . ?
Ir1 N1 C00A C00K -165.4(3) . . . . ?
Ir1 N1 C00R C00W 173.1(3) . . . . ?
Ir1 N2 C00D C00B 21.6(4) . . . . ?
Ir1 N2 C00D C00L -158.1(3) . . . . ?
Ir1 N2 C00S C00Y 164.4(3) . . . . ?
Ir1 N3 C00G C013 -177.3(3) . . . . ?
Ir1 N3 C00G C00I 4.0(4) . . . . ?
Ir1 N3 C00X C00Z 177.9(3) . . . . ?
Ir1 N4 C00I C016 176.5(3) . . . . ?
Ir1 N4 C00I C00G -4.8(4) . . . . ?
Ir1 N4 C00N C00V -176.9(3) . . . . ?
Ir1 C19 C00E C00J -176.6(3) . . . . ?
Ir1 C20 C00B C00D -0.4(4) . . . . ?
Ir1 C20 C00B C00T -173.1(3) . . . . ?
Ir1 C20 C00C C00H 174.1(3) . . . . ?
N1 C00A C00K C012 -10.9(5) . . . . ?
N1 C00A C00K C00M 164.2(3) . . . . ?
N1 C00R C00W C012 -5.4(7) . . . . ?
N2 C00D C00L C010 -11.1(5) . . . . ?
N2 C00D C00L C00U 161.6(3) . . . . ?
N2 C00S C00Y C010 -3.4(7) . . . . ?
N3 C00G C00I N4 0.5(5) . . . . ?
N3 C00G C00I C016 179.2(4) . . . . ?
N3 C00X C00Z C01D -0.6(7) . . . . ?
N4 C00N C00V C01C 0.1(7) . . . . ?
C009 C19 C00E C00J 0.9(5) . . . . ?
C009 C00A C00K C012 167.4(4) . . . . ?
C009 C00A C00K C00M -17.4(6) . . . . ?
C010 C00L C00U C018 111.0(5) . . . . ?
C010 C00L C00U C01A -65.3(5) . . . . ?
C012 C00K C00M C011 114.6(4) . . . . ?
C012 C00K C00M C014 -62.9(5) . . . . ?
C013 C01D C00Z C00X 0.5(7) . . . . ?
C013 C00G C00I N4 -178.1(4) . . . . ?
C013 C00G C00I C016 0.6(6) . . . . ?
C014 C01E C01G C01I 0.3(8) . . . . ?
C015 C01A C00U C018 1.3(6) . . . . ?
C015 C01A C00U C00L 177.5(4) . . . . ?
C015 C01B C01F C018 1.5(8) . . . . ?
C016 C01C C00V C00N -0.6(7) . . . . ?
C19 C009 C00A N1 -6.8(4) . . . . ?
C19 C009 C00A C00K 174.7(4) . . . . ?
C19 C009 C00Q C00F -2.8(6) . . . . ?
C19 C00E C00J C00F -1.4(6) . . . . ?
C20 C00B C00D N2 -13.9(5) . . . . ?
C20 C00B C00D C00L 165.8(4) . . . . ?
C20 C00B C00T C00O -2.7(6) . . . . ?
C20 C00C C00H C00O -0.3(6) . . . . ?
C00A N1 C00R C00W -1.9(6) . . . . ?
C00A C009 C19 Ir1 -5.6(4) . . . . ?
C00A C009 C19 C00E 176.5(3) . . . . ?
C00A C009 C00Q C00F -177.7(4) . . . . ?
C00A C00K C00M C011 -60.5(5) . . . . ?
C00A C00K C00M C014 122.0(4) . . . . ?
C01A C015 C01B C01F -0.5(7) . . . . ?
C00B C20 C00C C00H -2.7(5) . . . . ?
C00B C00D C00L C010 169.2(4) . . . . ?
C00B C00D C00L C00U -18.1(6) . . . . ?
C01B C015 C01A C00U -0.9(7) . . . . ?
C00C C20 C00B C00D 176.9(3) . . . . ?
C00C C20 C00B C00T 4.2(5) . . . . ?
C00C C00H C00O C00T 1.9(6) . . . . ?
C01C C016 C00I N4 1.0(6) . . . . ?
C01C C016 C00I C00G -177.6(4) . . . . ?
C00D N2 C00S C00Y -4.2(6) . . . . ?
C00D C00B C00T C00O -174.7(4) . . . . ?
C00D C00L C00U C018 -61.7(5) . . . . ?
C00D C00L C00U C01A 122.1(4) . . . . ?
C01D C013 C00G N3 -1.0(6) . . . . ?
C01D C013 C00G C00I 177.6(4) . . . . ?
C01E C014 C00M C011 1.9(6) . . . . ?
C01E C014 C00M C00K 179.3(4) . . . . ?
C01E C01G C01I C011 0.2(7) . . . . ?
C01F C018 C00U C01A -0.3(7) . . . . ?
C01F C018 C00U C00L -176.7(4) . . . . ?
C00G N3 C00X C00Z -0.1(6) . . . . ?
C00G C013 C01D C00Z 0.3(7) . . . . ?
C00H C00O C00T C00B -0.4(6) . . . . ?
C00I N4 C00N C00V 1.0(6) . . . . ?
C00I C016 C01C C00V 0.0(7) . . . . ?
C01I C011 C00M C014 -1.4(6) . . . . ?
C01I C011 C00M C00K -178.9(4) . . . . ?
C00J C00F C00Q C009 2.4(6) . . . . ?
C00K C012 C00W C00R 4.3(6) . . . . ?
C00L C010 C00Y C00S 3.7(7) . . . . ?
C00M C011 C01I C01G 0.3(7) . . . . ?
C00M C014 C01E C01G -1.3(7) . . . . ?
C00N N4 C00I C016 -1.5(6) . . . . ?
C00N N4 C00I C00G 177.2(3) . . . . ?
C00Q C009 C19 Ir1 179.1(3) . . . . ?
C00Q C009 C19 C00E 1.2(5) . . . . ?
C00Q C009 C00A N1 168.4(3) . . . . ?
C00Q C009 C00A C00K -10.1(6) . . . . ?
C00Q C00F C00J C00E -0.3(6) . . . . ?
C00R N1 C00A C009 -168.5(3) . . . . ?
C00R N1 C00A C00K 10.1(5) . . . . ?
C00S N2 C00D C00B -168.7(3) . . . . ?
C00S N2 C00D C00L 11.6(5) . . . . ?
C00T C00B C00D N2 158.6(4) . . . . ?
C00T C00B C00D C00L -21.6(6) . . . . ?
C00U C018 C01F C01B -1.1(8) . . . . ?
C00W C012 C00K C00A 3.7(6) . . . . ?
C00W C012 C00K C00M -171.6(4) . . . . ?
C00X N3 C00G C013 0.9(6) . . . . ?
C00X N3 C00G C00I -177.8(4) . . . . ?
C00Y C010 C00L C00D 3.5(6) . . . . ?
C00Y C010 C00L C00U -169.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
