# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1984315'
loop_
_audit_author_name
_audit_author_address
'Mansoor Akhtar'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H31 Ir N7 O2, F6 P'
_chemical_formula_sum            'C46 H31 F6 Ir N7 O2 P'
_chemical_formula_weight         1050.95
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.804(5)
_cell_length_b                   12.6273(15)
_cell_length_c                   27.092(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.688(4)
_cell_angle_gamma                90
_cell_volume                     9445(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    291.48
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52133
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_temperature      291.48
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8041
_reflns_number_total             9297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -2.211
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9297
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+205.8021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N8, C18
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Ir1(0.5) Ir2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C30(H30), C32(H32), C34(H34), C36(H36), C38(H38),
 C40(H40), C44(H44), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C27(H27),
 C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35),
 C9(H9), C37(H37), C19(H19), C39(H39), C5(H5), C41(H41), C21(H21), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.31186(12) 0.53930(18) 0.35084(12) 0.0231(3) Uani 0.5 1 d . . P A 1
O1 O 0.2271(2) 0.6128(5) 0.4137(3) 0.0432(15) Uani 1 1 d . . . . .
O2 O 0.3216(2) 0.3453(5) 0.2376(2) 0.0399(14) Uani 1 1 d . . . . .
N1 N 0.3364(2) 0.4335(5) 0.3149(3) 0.0366(16) Uani 1 1 d . . . . .
N4 N 0.2780(2) 0.6074(5) 0.3858(3) 0.0361(16) Uani 1 1 d . . . . .
N6 N 0.3780(3) 0.3722(6) 0.3318(3) 0.0437(19) Uani 1 1 d . . . . .
N8 N 0.3797(3) 0.5470(7) 0.4348(4) 0.058(2) Uani 1 1 d . U . . .
C1 C 0.3040(3) 0.4130(7) 0.2598(4) 0.0366(19) Uani 1 1 d . . . . .
C4 C 0.2494(3) 0.4391(7) 0.3897(4) 0.041(2) Uani 1 1 d . . . . .
N9 N 0.3461(3) 0.6674(7) 0.3398(4) 0.061(2) Uani 1 1 d . . . . .
N5 N 0.2736(3) 0.7136(5) 0.3968(3) 0.0378(17) Uani 1 1 d . . . . .
C46 C 0.2792(3) 0.4042(6) 0.3706(4) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.2506(3) 0.5516(7) 0.3964(4) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.2436(3) 0.7125(7) 0.4140(4) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.2577(3) 0.4611(7) 0.2314(4) 0.0376(19) Uani 1 1 d . . . . .
C12 C 0.3672(3) 0.3250(7) 0.2840(4) 0.0376(19) Uani 1 1 d . . . . .
C14 C 0.3961(3) 0.2485(7) 0.2749(4) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.4464(4) 0.6396(7) 0.4900(4) 0.067(3) Uani 1 1 d . . . . .
C45 C 0.2536(3) 0.5249(7) 0.2713(4) 0.0389(19) Uani 1 1 d . . . . .
C16 C 0.4129(4) 0.7740(8) 0.3763(5) 0.057(3) Uani 1 1 d . . . . .
H16 H 0.444120 0.788405 0.407662 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4056(3) 0.6326(7) 0.4343(4) 0.039(2) Uani 1 1 d . U . . .
C20 C 0.2244(4) 0.8007(8) 0.4291(4) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.4484(4) 0.5578(7) 0.5248(4) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.3893(4) 0.6970(9) 0.3844(5) 0.063(3) Uani 1 1 d . . . . .
C26 C 0.4800(4) 0.7270(8) 0.5122(5) 0.056(3) Uani 1 1 d . . . . .
C28 C 0.2212(4) 0.4511(8) 0.1727(4) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.225286 0.406717 0.148315 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2228(5) 0.3710(9) 0.4013(5) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.202385 0.396716 0.412488 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2103(3) 0.5799(7) 0.2472(4) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.205517 0.622645 0.271555 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4986(4) 0.9070(9) 0.5449(5) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.490428 0.971143 0.554301 0.074 Uiso 1 1 calc R U . . .
C36 C 0.3922(4) 0.4117(7) 0.5055(5) 0.050(2) Uani 1 1 d . . . . .
H36 H 0.364296 0.372167 0.481931 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3761(4) 0.1984(8) 0.2206(5) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.345241 0.216722 0.189687 0.066 Uiso 1 1 calc R U . . .
C40 C 0.1837(4) 0.7925(10) 0.4310(5) 0.065(3) Uani 1 1 d . . . . .
H40 H 0.167922 0.727788 0.423806 0.078 Uiso 1 1 calc R U . . .
C42 C 0.4037(4) 0.5002(8) 0.4867(5) 0.060(3) Uani 1 1 d . . . . .
C44 C 0.3254(4) 0.7257(8) 0.2860(5) 0.059(3) Uani 1 1 d . . . . .
H44 H 0.294956 0.704651 0.255186 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1788(4) 0.5074(8) 0.1507(4) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.153912 0.501061 0.111454 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3467(5) 0.8103(11) 0.2757(7) 0.089(4) Uani 1 1 d . . . . .
H23 H 0.331771 0.847959 0.240646 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4415(4) 0.2172(10) 0.3204(5) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.454881 0.247304 0.357384 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2298(6) 0.9863(10) 0.4545(5) 0.079(4) Uani 1 1 d . . . . .
H25 H 0.246081 1.050651 0.463627 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5441(4) 0.8921(10) 0.5544(6) 0.073(3) Uani 1 1 d . . . . .
H13 H 0.566675 0.946546 0.571563 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1886(6) 0.9769(12) 0.4542(6) 0.088(5) Uani 1 1 d . . . . .
H27 H 0.175749 1.036410 0.461252 0.106 Uiso 1 1 calc R U . . .
C7 C 0.1738(4) 0.5738(9) 0.1881(5) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.145945 0.614322 0.173461 0.067 Uiso 1 1 calc R U . . .
C29 C 0.2272(5) 0.2645(9) 0.3959(6) 0.079(4) Uani 1 1 d . . . . .
H29 H 0.210020 0.217186 0.404245 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1657(5) 0.8829(12) 0.4439(5) 0.077(4) Uani 1 1 d . . . . .
H15 H 0.138066 0.877617 0.445308 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2473(5) 0.8989(9) 0.4410(5) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.274920 0.905788 0.439751 0.073 Uiso 1 1 calc R U . . .
C2 C 0.4660(4) 0.8264(9) 0.5217(5) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.434496 0.836999 0.512051 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2833(4) 0.2962(7) 0.3660(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.303742 0.270456 0.354826 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5253(4) 0.7194(10) 0.5189(7) 0.081(4) Uani 1 1 d . . . . .
H17 H 0.534129 0.656849 0.508949 0.097 Uiso 1 1 calc R U . . .
C35 C 0.4459(5) 0.0894(11) 0.2577(6) 0.081(4) Uani 1 1 d . . . . .
H35 H 0.461431 0.033039 0.252445 0.097 Uiso 1 1 calc R U . . .
C9 C 0.2571(5) 0.2259(10) 0.3779(6) 0.077(4) Uani 1 1 d . . . . .
H9 H 0.259477 0.153429 0.373974 0.092 Uiso 1 1 calc R U . . .
C37 C 0.5568(4) 0.8038(11) 0.5401(6) 0.075(4) Uani 1 1 d . . . . .
H37 H 0.586818 0.798725 0.544239 0.089 Uiso 1 1 calc R U . . .
C19 C 0.4015(5) 0.1232(12) 0.2128(6) 0.087(4) Uani 1 1 d . . . . .
H19 H 0.388355 0.093605 0.175819 0.104 Uiso 1 1 calc R U . . .
C39 C 0.3961(6) 0.8343(12) 0.3270(7) 0.096(5) Uani 1 1 d . . . . .
H39 H 0.414888 0.887958 0.325596 0.115 Uiso 1 1 calc R U . . .
C5 C 0.4672(5) 0.1412(10) 0.3112(6) 0.077(4) Uani 1 1 d . . . . .
H5 H 0.498843 0.124884 0.340958 0.092 Uiso 1 1 calc R U . . .
C41 C 0.4790(6) 0.5248(11) 0.5795(6) 0.086(4) Uani 1 1 d . . . . .
H41 H 0.507817 0.561052 0.603813 0.104 Uiso 1 1 calc R U . . .
C21 C 0.4257(5) 0.3875(11) 0.5620(6) 0.075(4) Uani 1 1 d . . . . .
H21 H 0.419129 0.328736 0.577270 0.090 Uiso 1 1 calc R U . . .
C43 C 0.4684(6) 0.4401(12) 0.5995(6) 0.100(5) Uani 1 1 d . . . . .
H43 H 0.489237 0.416777 0.637801 0.120 Uiso 1 1 calc R U . . .
Ir2 Ir 0.31338(13) 0.51382(19) 0.35909(13) 0.0354(5) Uani 0.5 1 d . . P A 2
P1 P 0.38817(16) 1.0479(3) 0.5608(2) 0.0857(11) Uani 1 1 d . . . . .
F1 F 0.3458(4) 0.9929(9) 0.5594(6) 0.154(4) Uani 1 1 d . U . . .
F2 F 0.4375(5) 1.0978(11) 0.5744(7) 0.184(5) Uani 1 1 d . U . . .
F3 F 0.4198(5) 0.9509(10) 0.5937(7) 0.188(6) Uani 1 1 d . U . . .
F4 F 0.3811(6) 0.9983(15) 0.5067(7) 0.226(7) Uani 1 1 d . U . . .
F5 F 0.3971(7) 1.0957(17) 0.6173(8) 0.241(8) Uani 1 1 d . U . . .
F8 F 0.3605(9) 1.1407(14) 0.5304(12) 0.318(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.057(7) . ?
Ir1 N4 2.002(7) . ?
Ir1 N8 2.161(9) . ?
Ir1 N9 2.081(10) . ?
Ir1 C46 2.229(10) . ?
Ir1 C45 1.970(9) . ?
O1 C6 1.342(9) . ?
O1 C8 1.369(11) . ?
O2 C1 1.342(10) . ?
O2 C12 1.362(10) . ?
N1 N6 1.413(9) . ?
N1 C1 1.308(11) . ?
N1 Ir2 2.003(7) . ?
N4 N5 1.399(9) . ?
N4 C6 1.291(11) . ?
N4 Ir2 2.043(7) . ?
N6 C12 1.290(11) . ?
N8 C18 1.380(13) . ?
N8 C42 1.322(13) . ?
N8 Ir2 2.073(9) . ?
C1 C10 1.417(12) . ?
C4 C46 1.399(12) . ?
C4 C6 1.429(12) . ?
C4 C30 1.377(14) . ?
N9 C24 1.327(14) . ?
N9 C44 1.435(14) . ?
N9 Ir2 2.407(10) . ?
N5 C8 1.297(11) . ?
C46 C33 1.384(11) . ?
C46 Ir2 1.911(10) . ?
C8 C20 1.443(12) . ?
C10 C45 1.413(11) . ?
C10 C28 1.385(12) . ?
C12 C14 1.465(12) . ?
C14 C38 1.397(13) . ?
C14 C3 1.384(14) . ?
N7 C18 1.377(12) . ?
N7 C22 1.375(13) . ?
N7 C26 1.442(13) . ?
C45 C32 1.386(12) . ?
C45 Ir2 2.117(10) . ?
C16 H16 0.9300 . ?
C16 C24 1.332(15) . ?
C16 C39 1.369(17) . ?
C18 C24 1.411(14) . ?
C20 C40 1.368(15) . ?
C20 C31 1.394(15) . ?
C22 C42 1.453(15) . ?
C22 C41 1.331(15) . ?
C26 C2 1.407(14) . ?
C26 C17 1.399(15) . ?
C28 H28 0.9300 . ?
C28 C11 1.378(13) . ?
C30 H30 0.9300 . ?
C30 C29 1.369(15) . ?
C32 H32 0.9300 . ?
C32 C7 1.390(14) . ?
C34 H34 0.9300 . ?
C34 C13 1.385(16) . ?
C34 C2 1.359(15) . ?
C36 H36 0.9300 . ?
C36 C42 1.363(14) . ?
C36 C21 1.351(16) . ?
C38 H38 0.9300 . ?
C38 C19 1.351(15) . ?
C40 H40 0.9300 . ?
C40 C15 1.412(15) . ?
C44 H44 0.9300 . ?
C44 C23 1.384(16) . ?
C11 H11 0.9300 . ?
C11 C7 1.391(14) . ?
C23 H23 0.9300 . ?
C23 C39 1.49(2) . ?
C3 H3 0.9300 . ?
C3 C5 1.387(15) . ?
C25 H25 0.9300 . ?
C25 C27 1.35(2) . ?
C25 C31 1.381(14) . ?
C13 H13 0.9300 . ?
C13 C37 1.319(17) . ?
C27 H27 0.9300 . ?
C27 C15 1.35(2) . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C29 C9 1.397(17) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
C33 C9 1.389(16) . ?
C17 H17 0.9300 . ?
C17 C37 1.377(16) . ?
C35 H35 0.9300 . ?
C35 C19 1.367(18) . ?
C35 C5 1.386(18) . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C41 C43 1.33(2) . ?
C21 H21 0.9300 . ?
C21 C43 1.378(19) . ?
C43 H43 0.9300 . ?
P1 F1 1.536(11) . ?
P1 F2 1.583(13) . ?
P1 F3 1.541(12) . ?
P1 F4 1.493(13) . ?
P1 F5 1.519(15) . ?
P1 F8 1.438(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N8 94.8(3) . . ?
N1 Ir1 N9 93.3(3) . . ?
N1 Ir1 C46 88.8(3) . . ?
N4 Ir1 N1 164.3(3) . . ?
N4 Ir1 N8 90.1(3) . . ?
N4 Ir1 N9 102.4(3) . . ?
N4 Ir1 C46 75.7(3) . . ?
N8 Ir1 C46 97.9(4) . . ?
N9 Ir1 N8 77.7(4) . . ?
N9 Ir1 C46 175.3(4) . . ?
C45 Ir1 N1 79.6(3) . . ?
C45 Ir1 N4 95.7(3) . . ?
C45 Ir1 N8 174.2(4) . . ?
C45 Ir1 N9 101.2(4) . . ?
C45 Ir1 C46 83.3(4) . . ?
C6 O1 C8 103.5(7) . . ?
C1 O2 C12 103.3(6) . . ?
N6 N1 Ir1 139.4(6) . . ?
N6 N1 Ir2 133.9(6) . . ?
C1 N1 Ir1 112.6(5) . . ?
C1 N1 N6 108.1(7) . . ?
C1 N1 Ir2 116.4(6) . . ?
N5 N4 Ir1 131.3(6) . . ?
N5 N4 Ir2 140.7(6) . . ?
C6 N4 Ir1 120.1(5) . . ?
C6 N4 N5 108.1(7) . . ?
C6 N4 Ir2 111.1(5) . . ?
C12 N6 N1 103.5(7) . . ?
C18 N8 Ir1 108.3(6) . . ?
C18 N8 Ir2 118.1(7) . . ?
C42 N8 Ir1 141.5(9) . . ?
C42 N8 C18 110.2(9) . . ?
C42 N8 Ir2 131.7(9) . . ?
O2 C1 C10 128.5(8) . . ?
N1 C1 O2 110.9(7) . . ?
N1 C1 C10 120.6(7) . . ?
C46 C4 C6 112.5(8) . . ?
C30 C4 C46 122.8(9) . . ?
C30 C4 C6 124.6(9) . . ?
C24 N9 Ir1 118.8(9) . . ?
C24 N9 C44 117.9(10) . . ?
C24 N9 Ir2 114.3(8) . . ?
C44 N9 Ir1 123.3(7) . . ?
C44 N9 Ir2 127.8(7) . . ?
C8 N5 N4 104.6(7) . . ?
C4 C46 Ir1 111.7(6) . . ?
C4 C46 Ir2 114.9(6) . . ?
C33 C46 Ir1 130.4(8) . . ?
C33 C46 C4 117.8(9) . . ?
C33 C46 Ir2 127.1(8) . . ?
O1 C6 C4 129.5(8) . . ?
N4 C6 O1 111.3(8) . . ?
N4 C6 C4 119.2(7) . . ?
O1 C8 C20 118.7(8) . . ?
N5 C8 O1 112.4(7) . . ?
N5 C8 C20 128.7(9) . . ?
C45 C10 C1 110.2(7) . . ?
C28 C10 C1 126.4(8) . . ?
C28 C10 C45 123.4(8) . . ?
O2 C12 C14 117.2(7) . . ?
N6 C12 O2 114.2(7) . . ?
N6 C12 C14 128.5(8) . . ?
C38 C14 C12 119.9(8) . . ?
C3 C14 C12 121.4(9) . . ?
C3 C14 C38 118.4(9) . . ?
C18 N7 C26 125.2(9) . . ?
C22 N7 C18 111.3(8) . . ?
C22 N7 C26 123.1(9) . . ?
C10 C45 Ir1 117.0(6) . . ?
C10 C45 Ir2 114.2(6) . . ?
C32 C45 Ir1 127.7(7) . . ?
C32 C45 C10 114.9(8) . . ?
C32 C45 Ir2 130.9(7) . . ?
C24 C16 H16 116.4 . . ?
C24 C16 C39 127.2(13) . . ?
C39 C16 H16 116.4 . . ?
N8 C18 C24 122.9(9) . . ?
N7 C18 N8 106.1(8) . . ?
N7 C18 C24 130.9(9) . . ?
C40 C20 C8 122.4(10) . . ?
C40 C20 C31 118.2(10) . . ?
C31 C20 C8 119.3(9) . . ?
N7 C22 C42 103.4(8) . . ?
C41 C22 N7 136.7(11) . . ?
C41 C22 C42 119.9(11) . . ?
N9 C24 C16 119.0(11) . . ?
N9 C24 C18 112.2(11) . . ?
C16 C24 C18 128.6(11) . . ?
C2 C26 N7 120.5(10) . . ?
C17 C26 N7 121.4(10) . . ?
C17 C26 C2 117.7(10) . . ?
C10 C28 H28 120.2 . . ?
C11 C28 C10 119.6(9) . . ?
C11 C28 H28 120.2 . . ?
C4 C30 H30 120.9 . . ?
C29 C30 C4 118.2(11) . . ?
C29 C30 H30 120.9 . . ?
C45 C32 H32 118.6 . . ?
C45 C32 C7 122.7(9) . . ?
C7 C32 H32 118.6 . . ?
C13 C34 H34 120.6 . . ?
C2 C34 H34 120.6 . . ?
C2 C34 C13 118.9(11) . . ?
C42 C36 H36 123.5 . . ?
C21 C36 H36 123.5 . . ?
C21 C36 C42 112.9(11) . . ?
C14 C38 H38 119.9 . . ?
C19 C38 C14 120.2(10) . . ?
C19 C38 H38 119.9 . . ?
C20 C40 H40 120.2 . . ?
C20 C40 C15 119.7(13) . . ?
C15 C40 H40 120.2 . . ?
N8 C42 C22 109.0(10) . . ?
N8 C42 C36 129.6(12) . . ?
C36 C42 C22 121.4(10) . . ?
N9 C44 H44 117.0 . . ?
C23 C44 N9 126.0(11) . . ?
C23 C44 H44 117.0 . . ?
C28 C11 H11 120.6 . . ?
C28 C11 C7 118.9(9) . . ?
C7 C11 H11 120.6 . . ?
C44 C23 H23 123.8 . . ?
C44 C23 C39 112.4(13) . . ?
C39 C23 H23 123.8 . . ?
C14 C3 H3 119.9 . . ?
C14 C3 C5 120.3(11) . . ?
C5 C3 H3 119.9 . . ?
C27 C25 H25 120.5 . . ?
C27 C25 C31 119.0(14) . . ?
C31 C25 H25 120.5 . . ?
C34 C13 H13 118.6 . . ?
C37 C13 C34 122.7(11) . . ?
C37 C13 H13 118.6 . . ?
C25 C27 H27 119.3 . . ?
C15 C27 C25 121.3(12) . . ?
C15 C27 H27 119.3 . . ?
C32 C7 C11 120.4(9) . . ?
C32 C7 H7 119.8 . . ?
C11 C7 H7 119.8 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C9 121.0(12) . . ?
C9 C29 H29 119.5 . . ?
C40 C15 H15 120.0 . . ?
C27 C15 C40 120.1(13) . . ?
C27 C15 H15 120.0 . . ?
C20 C31 H31 119.2 . . ?
C25 C31 C20 121.6(12) . . ?
C25 C31 H31 119.2 . . ?
C26 C2 H2 120.0 . . ?
C34 C2 C26 120.1(11) . . ?
C34 C2 H2 120.0 . . ?
C46 C33 H33 119.8 . . ?
C46 C33 C9 120.3(10) . . ?
C9 C33 H33 119.8 . . ?
C26 C17 H17 119.8 . . ?
C37 C17 C26 120.5(11) . . ?
C37 C17 H17 119.8 . . ?
C19 C35 H35 120.8 . . ?
C19 C35 C5 118.4(11) . . ?
C5 C35 H35 120.8 . . ?
C29 C9 H9 120.1 . . ?
C33 C9 C29 119.8(11) . . ?
C33 C9 H9 120.1 . . ?
C13 C37 C17 119.4(12) . . ?
C13 C37 H37 120.3 . . ?
C17 C37 H37 120.3 . . ?
C38 C19 C35 122.1(12) . . ?
C38 C19 H19 119.0 . . ?
C35 C19 H19 119.0 . . ?
C16 C39 C23 117.3(13) . . ?
C16 C39 H39 121.4 . . ?
C23 C39 H39 121.4 . . ?
C3 C5 C35 120.2(12) . . ?
C3 C5 H5 119.9 . . ?
C35 C5 H5 119.9 . . ?
C22 C41 H41 120.0 . . ?
C43 C41 C22 120.1(15) . . ?
C43 C41 H41 120.0 . . ?
C36 C21 H21 116.3 . . ?
C36 C21 C43 127.4(14) . . ?
C43 C21 H21 116.3 . . ?
C41 C43 C21 118.3(14) . . ?
C41 C43 H43 120.9 . . ?
C21 C43 H43 120.9 . . ?
N1 Ir2 N4 167.1(3) . . ?
N1 Ir2 N8 99.3(3) . . ?
N1 Ir2 N9 85.5(3) . . ?
N1 Ir2 C45 77.4(3) . . ?
N4 Ir2 N8 91.5(3) . . ?
N4 Ir2 N9 90.9(3) . . ?
N4 Ir2 C45 90.1(3) . . ?
N8 Ir2 N9 72.5(4) . . ?
N8 Ir2 C45 159.8(4) . . ?
C46 Ir2 N1 100.1(3) . . ?
C46 Ir2 N4 82.2(3) . . ?
C46 Ir2 N8 112.3(4) . . ?
C46 Ir2 N9 171.6(4) . . ?
C46 Ir2 C45 87.8(4) . . ?
C45 Ir2 N9 87.3(3) . . ?
F1 P1 F2 169.5(9) . . ?
F1 P1 F3 88.4(7) . . ?
F3 P1 F2 84.1(8) . . ?
F4 P1 F1 97.3(9) . . ?
F4 P1 F2 89.6(9) . . ?
F4 P1 F3 86.2(10) . . ?
F4 P1 F5 177.8(12) . . ?
F5 P1 F1 83.3(8) . . ?
F5 P1 F2 89.5(9) . . ?
F5 P1 F3 91.7(11) . . ?
F8 P1 F1 94.1(11) . . ?
F8 P1 F2 93.4(12) . . ?
F8 P1 F3 177.6(11) . . ?
F8 P1 F4 93.7(13) . . ?
F8 P1 F5 88.4(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 N6 C12 -178.9(7) . . . . ?
Ir1 N1 C1 O2 178.9(5) . . . . ?
Ir1 N1 C1 C10 -0.5(11) . . . . ?
Ir1 N4 N5 C8 173.4(6) . . . . ?
Ir1 N4 C6 O1 -173.3(5) . . . . ?
Ir1 N4 C6 C4 7.8(12) . . . . ?
Ir1 N8 C18 N7 175.0(6) . . . . ?
Ir1 N8 C18 C24 -3.3(11) . . . . ?
Ir1 N8 C42 C22 -175.3(8) . . . . ?
Ir1 N8 C42 C36 5.9(19) . . . . ?
Ir1 N9 C24 C16 175.3(8) . . . . ?
Ir1 N9 C24 C18 0.3(12) . . . . ?
Ir1 N9 C44 C23 -178.9(10) . . . . ?
Ir1 C46 C33 C9 -176.4(8) . . . . ?
Ir1 C45 C32 C7 171.1(8) . . . . ?
O1 C8 C20 C40 -14.1(13) . . . . ?
O1 C8 C20 C31 167.4(8) . . . . ?
O2 C1 C10 C45 178.3(8) . . . . ?
O2 C1 C10 C28 -3.2(15) . . . . ?
O2 C12 C14 C38 -1.4(13) . . . . ?
O2 C12 C14 C3 -175.5(10) . . . . ?
N1 N6 C12 O2 -2.9(10) . . . . ?
N1 N6 C12 C14 -178.3(9) . . . . ?
N1 C1 C10 C45 -2.4(12) . . . . ?
N1 C1 C10 C28 176.0(9) . . . . ?
N4 N5 C8 O1 -1.6(10) . . . . ?
N4 N5 C8 C20 -177.4(9) . . . . ?
N6 N1 C1 O2 -2.6(10) . . . . ?
N6 N1 C1 C10 178.0(8) . . . . ?
N6 C12 C14 C38 174.0(10) . . . . ?
N6 C12 C14 C3 -0.1(16) . . . . ?
N8 C18 C24 N9 2.2(14) . . . . ?
N8 C18 C24 C16 -172.2(10) . . . . ?
C1 O2 C12 N6 1.4(10) . . . . ?
C1 O2 C12 C14 177.4(8) . . . . ?
C1 N1 N6 C12 3.3(10) . . . . ?
C1 C10 C45 Ir1 4.3(10) . . . . ?
C1 C10 C45 C32 177.0(8) . . . . ?
C1 C10 C45 Ir2 -6.1(9) . . . . ?
C1 C10 C28 C11 -176.6(9) . . . . ?
C4 C46 C33 C9 2.4(15) . . . . ?
C4 C30 C29 C9 -1(2) . . . . ?
N9 C44 C23 C39 2.4(19) . . . . ?
N5 N4 C6 O1 0.3(10) . . . . ?
N5 N4 C6 C4 -178.6(8) . . . . ?
N5 C8 C20 C40 161.5(10) . . . . ?
N5 C8 C20 C31 -16.9(15) . . . . ?
C46 C4 C6 O1 -179.9(9) . . . . ?
C46 C4 C6 N4 -1.3(13) . . . . ?
C46 C4 C30 C29 2.5(18) . . . . ?
C46 C33 C9 C29 -1.3(18) . . . . ?
C6 O1 C8 N5 1.7(10) . . . . ?
C6 O1 C8 C20 178.0(8) . . . . ?
C6 N4 N5 C8 0.8(10) . . . . ?
C6 C4 C46 Ir1 -4.8(10) . . . . ?
C6 C4 C46 C33 176.2(8) . . . . ?
C6 C4 C46 Ir2 0.4(10) . . . . ?
C6 C4 C30 C29 -176.7(11) . . . . ?
C8 O1 C6 N4 -1.2(10) . . . . ?
C8 O1 C6 C4 177.6(9) . . . . ?
C8 C20 C40 C15 -177.6(10) . . . . ?
C8 C20 C31 C25 178.7(9) . . . . ?
C10 C45 C32 C7 -0.7(14) . . . . ?
C10 C28 C11 C7 0.5(16) . . . . ?
C12 O2 C1 N1 0.9(9) . . . . ?
C12 O2 C1 C10 -179.8(9) . . . . ?
C12 C14 C38 C19 -176.1(11) . . . . ?
C12 C14 C3 C5 177.1(11) . . . . ?
C14 C38 C19 C35 4(2) . . . . ?
C14 C3 C5 C35 -6(2) . . . . ?
N7 C18 C24 N9 -175.6(10) . . . . ?
N7 C18 C24 C16 10.0(19) . . . . ?
N7 C22 C42 N8 0.9(11) . . . . ?
N7 C22 C42 C36 179.7(9) . . . . ?
N7 C22 C41 C43 178.8(14) . . . . ?
N7 C26 C2 C34 177.2(11) . . . . ?
N7 C26 C17 C37 179.9(12) . . . . ?
C45 C10 C28 C11 1.6(15) . . . . ?
C45 C32 C7 C11 2.7(16) . . . . ?
C18 N8 C42 C22 1.1(11) . . . . ?
C18 N8 C42 C36 -177.6(10) . . . . ?
C18 N7 C22 C42 -2.6(11) . . . . ?
C18 N7 C22 C41 177.8(13) . . . . ?
C18 N7 C26 C2 68.8(16) . . . . ?
C18 N7 C26 C17 -104.3(14) . . . . ?
C20 C40 C15 C27 0.2(18) . . . . ?
C22 N7 C18 N8 3.3(11) . . . . ?
C22 N7 C18 C24 -178.6(10) . . . . ?
C22 N7 C26 C2 -103.4(14) . . . . ?
C22 N7 C26 C17 83.5(16) . . . . ?
C22 C41 C43 C21 1(2) . . . . ?
C24 N9 C44 C23 0.7(17) . . . . ?
C24 C16 C39 C23 -2(2) . . . . ?
C26 N7 C18 N8 -169.7(10) . . . . ?
C26 N7 C18 C24 8.4(18) . . . . ?
C26 N7 C22 C42 170.6(10) . . . . ?
C26 N7 C22 C41 -9(2) . . . . ?
C26 C17 C37 C13 0(2) . . . . ?
C28 C10 C45 Ir1 -174.1(7) . . . . ?
C28 C10 C45 C32 -1.5(13) . . . . ?
C28 C10 C45 Ir2 175.4(7) . . . . ?
C28 C11 C7 C32 -2.5(16) . . . . ?
C30 C4 C46 Ir1 176.0(9) . . . . ?
C30 C4 C46 C33 -3.0(15) . . . . ?
C30 C4 C46 Ir2 -178.8(9) . . . . ?
C30 C4 C6 O1 -0.7(17) . . . . ?
C30 C4 C6 N4 178.0(10) . . . . ?
C30 C29 C9 C33 1(2) . . . . ?
C34 C13 C37 C17 -5(2) . . . . ?
C36 C21 C43 C41 0(2) . . . . ?
C38 C14 C3 C5 2.9(18) . . . . ?
C40 C20 C31 C25 0.2(16) . . . . ?
C42 N8 C18 N7 -2.7(11) . . . . ?
C42 N8 C18 C24 179.0(9) . . . . ?
C42 C22 C41 C43 -1(2) . . . . ?
C42 C36 C21 C43 -1.6(19) . . . . ?
C44 N9 C24 C16 -4.4(15) . . . . ?
C44 N9 C24 C18 -179.3(8) . . . . ?
C44 C23 C39 C16 -1.9(19) . . . . ?
C3 C14 C38 C19 -1.9(17) . . . . ?
C25 C27 C15 C40 -2(2) . . . . ?
C13 C34 C2 C26 5.3(19) . . . . ?
C27 C25 C31 C20 -2.3(18) . . . . ?
C31 C20 C40 C15 0.9(15) . . . . ?
C31 C25 C27 C15 3(2) . . . . ?
C2 C26 C17 C37 7(2) . . . . ?
C2 C34 C13 C37 2(2) . . . . ?
C17 C26 C2 C34 -9.5(19) . . . . ?
C19 C35 C5 C3 7(2) . . . . ?
C39 C16 C24 N9 5.1(19) . . . . ?
C39 C16 C24 C18 179.2(12) . . . . ?
C5 C35 C19 C38 -6(2) . . . . ?
C41 C22 C42 N8 -179.4(10) . . . . ?
C41 C22 C42 C36 -0.6(16) . . . . ?
C21 C36 C42 N8 -179.8(11) . . . . ?
C21 C36 C42 C22 1.6(14) . . . . ?
Ir2 N1 N6 C12 167.8(7) . . . . ?
Ir2 N1 C1 O2 -170.3(5) . . . . ?
Ir2 N1 C1 C10 10.4(11) . . . . ?
Ir2 N4 N5 C8 -179.2(7) . . . . ?
Ir2 N4 C6 O1 -179.7(6) . . . . ?
Ir2 N4 C6 C4 1.4(11) . . . . ?
Ir2 N8 C18 N7 177.2(6) . . . . ?
Ir2 N8 C18 C24 -1.1(12) . . . . ?
Ir2 N8 C42 C22 -178.7(7) . . . . ?
Ir2 N8 C42 C36 2.5(17) . . . . ?
Ir2 N9 C24 C16 172.9(8) . . . . ?
Ir2 N9 C24 C18 -2.0(11) . . . . ?
Ir2 N9 C44 C23 -176.2(10) . . . . ?
Ir2 C46 C33 C9 177.6(9) . . . . ?
Ir2 C45 C32 C7 -176.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.064 0.250 472.9 43.3 ?
2 0.000 -0.064 0.750 472.9 43.5 ?
3 0.500 0.436 0.750 472.9 43.5 ?
4 0.500 0.564 0.250 472.9 43.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
