# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_1-O
_database_code_depnum_ccdc_archive 'CCDC 2403734'
loop_
_audit_author_name
_audit_author_address
'Deng-Ke Cao'
;Nanjing University
China
;
_audit_update_record             
;
2024-11-19 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 Ir N6 O, F6 P'
_chemical_formula_sum            'C41 H32 F6 Ir N6 O P'
_chemical_formula_weight         961.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5465(18)
_cell_length_b                   12.491(2)
_cell_length_c                   16.051(3)
_cell_angle_alpha                85.478(5)
_cell_angle_beta                 82.505(5)
_cell_angle_gamma                75.590(5)
_cell_volume                     1835.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    19364
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      53.86

_exptl_crystal_description       needlelike
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   0.5437
_exptl_transmission_factor_max   0.7506
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.353
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruke D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24431
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         53.889
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             6517
_reflns_number_gt                6101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+2.8847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6517
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.40357(2) 0.29826(2) 0.80166(2) 0.04082(9) Uani 1 1 d . . . . .
P1 P 0.84423(18) 0.61849(13) 0.67201(11) 0.0692(4) Uani 1 1 d . . . . .
F1 F 0.6873(6) 0.6060(6) 0.7030(4) 0.159(3) Uani 1 1 d . . . . .
F2 F 0.8410(7) 0.5529(5) 0.5926(5) 0.169(3) Uani 1 1 d . . . . .
F3 F 0.7758(5) 0.7284(4) 0.6195(3) 0.0999(13) Uani 1 1 d . . . . .
F4 F 1.0024(5) 0.6284(5) 0.6393(4) 0.1233(17) Uani 1 1 d . . . . .
F5 F 0.8455(7) 0.6921(5) 0.7458(3) 0.142(2) Uani 1 1 d . . . . .
F6 F 0.9100(7) 0.5135(5) 0.7254(6) 0.188(3) Uani 1 1 d . . . . .
O1 O -0.0169(4) 0.1708(3) 0.5084(2) 0.0603(9) Uani 1 1 d . . . . .
N1 N 0.4845(4) 0.3279(3) 0.6732(2) 0.0418(8) Uani 1 1 d . . . . .
N2 N 0.2299(4) 0.2904(3) 0.7322(2) 0.0434(8) Uani 1 1 d . . . . .
N3 N -0.1632(5) 0.1498(4) 0.6217(3) 0.0666(12) Uani 1 1 d . . . . .
H3A H -0.203004 0.151192 0.674371 0.080 Uiso 1 1 calc R U . . .
N4 N -0.2099(5) 0.1091(4) 0.5540(3) 0.0718(13) Uani 1 1 d . . . . .
H4A H -0.284976 0.079574 0.556022 0.086 Uiso 1 1 calc R U . . .
N5 N 0.3543(4) 0.4663(3) 0.8145(2) 0.0449(8) Uani 1 1 d . . . . .
N6 N 0.4635(4) 0.1285(3) 0.8027(3) 0.0544(10) Uani 1 1 d . . . . .
C1 C 0.6051(5) 0.3649(4) 0.6464(3) 0.0463(10) Uani 1 1 d . . . . .
H1A H 0.660894 0.379660 0.687071 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6499(5) 0.3820(4) 0.5627(3) 0.0503(11) Uani 1 1 d . . . . .
H2A H 0.733830 0.410006 0.546625 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5733(5) 0.3586(4) 0.5013(3) 0.0501(11) Uani 1 1 d . . . . .
C4 C 0.4442(5) 0.3257(4) 0.5289(3) 0.0476(10) Uani 1 1 d . . . . .
H4B H 0.385896 0.312281 0.489063 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4015(5) 0.3125(4) 0.6143(3) 0.0434(9) Uani 1 1 d . . . . .
C6 C 0.2626(5) 0.2840(4) 0.6478(3) 0.0423(9) Uani 1 1 d . . . . .
C7 C 0.1711(5) 0.2540(4) 0.5987(3) 0.0491(10) Uani 1 1 d . . . . .
H7A H 0.195650 0.249586 0.539581 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0417(5) 0.2304(4) 0.6376(3) 0.0520(11) Uani 1 1 d . . . . .
C9 C 0.0037(5) 0.2449(4) 0.7225(3) 0.0531(11) Uani 1 1 d . . . . .
H9A H -0.087327 0.235064 0.749260 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1005(5) 0.2740(4) 0.7675(3) 0.0487(10) Uani 1 1 d . . . . .
H10A H 0.074893 0.283003 0.826230 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0505(5) 0.1847(4) 0.5912(3) 0.0537(11) Uani 1 1 d . . . . .
C12 C -0.1227(6) 0.1230(4) 0.4887(4) 0.0600(13) Uani 1 1 d . . . . .
C13 C -0.1209(6) 0.0930(4) 0.4024(4) 0.0642(14) Uani 1 1 d . . . . .
C14 C -0.2336(8) 0.0533(5) 0.3815(5) 0.0834(19) Uani 1 1 d . . . . .
H14A H -0.313011 0.046972 0.422382 0.100 Uiso 1 1 calc R U . . .
C15 C -0.2289(9) 0.0225(6) 0.2988(5) 0.088(2) Uani 1 1 d . . . . .
H15A H -0.306897 -0.003007 0.282797 0.106 Uiso 1 1 calc R U . . .
C16 C -0.1132(10) 0.0290(6) 0.2416(5) 0.090(2) Uani 1 1 d . . . . .
H16A H -0.109794 0.006555 0.185995 0.108 Uiso 1 1 calc R U . . .
C17 C -0.0010(9) 0.0677(6) 0.2630(4) 0.088(2) Uani 1 1 d . . . . .
H17A H 0.079797 0.071634 0.222608 0.106 Uiso 1 1 calc R U . . .
C18 C -0.0060(8) 0.1012(5) 0.3445(4) 0.0759(17) Uani 1 1 d . . . . .
H18A H 0.070412 0.129616 0.359498 0.091 Uiso 1 1 calc R U . . .
C19 C 0.6237(6) 0.3699(5) 0.4090(3) 0.0600(12) Uani 1 1 d . . . . .
H19A H 0.555134 0.349686 0.376337 0.090 Uiso 1 1 calc R U . . .
H19B H 0.628212 0.446670 0.394002 0.090 Uiso 1 1 calc R U . . .
H19C H 0.720544 0.320771 0.396581 0.090 Uiso 1 1 calc R U . . .
C20 C 0.5742(5) 0.3091(4) 0.8596(3) 0.0502(11) Uani 1 1 d . . . . .
C21 C 0.6873(5) 0.2231(5) 0.8862(3) 0.0569(12) Uani 1 1 d . . . . .
H21A H 0.688825 0.148595 0.876836 0.068 Uiso 1 1 calc R U . . .
C22 C 0.7976(6) 0.2458(6) 0.9262(3) 0.0681(15) Uani 1 1 d . . . . .
H22A H 0.872016 0.186682 0.945136 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7987(7) 0.3533(7) 0.9382(4) 0.0770(18) Uani 1 1 d . . . . .
H23A H 0.875861 0.368285 0.963532 0.092 Uiso 1 1 calc R U . . .
C24 C 0.6875(6) 0.4402(6) 0.9134(4) 0.0714(16) Uani 1 1 d . . . . .
H24A H 0.688333 0.514371 0.922161 0.086 Uiso 1 1 calc R U . . .
C25 C 0.5755(5) 0.4182(5) 0.8760(3) 0.0529(11) Uani 1 1 d . . . . .
C26 C 0.4520(5) 0.5048(4) 0.8504(3) 0.0519(11) Uani 1 1 d . . . . .
C27 C 0.4261(7) 0.6186(5) 0.8613(4) 0.0679(15) Uani 1 1 d . . . . .
H27A H 0.493596 0.646222 0.886713 0.082 Uiso 1 1 calc R U . . .
C28 C 0.3048(7) 0.6899(5) 0.8357(4) 0.0688(15) Uani 1 1 d . . . . .
H28A H 0.287978 0.767028 0.842893 0.083 Uiso 1 1 calc R U . . .
C29 C 0.2064(7) 0.6491(5) 0.7992(3) 0.0623(13) Uani 1 1 d . . . . .
H29A H 0.121043 0.697690 0.781172 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2339(5) 0.5379(4) 0.7894(3) 0.0516(11) Uani 1 1 d . . . . .
H30A H 0.166561 0.509829 0.764165 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3022(5) 0.2642(5) 0.9136(3) 0.0566(13) Uani 1 1 d . . . . .
C32 C 0.2160(6) 0.3393(6) 0.9723(3) 0.0708(16) Uani 1 1 d . . . . .
H32A H 0.208682 0.416334 0.961819 0.085 Uiso 1 1 calc R U . . .
C33 C 0.1429(8) 0.3033(9) 1.0439(4) 0.099(3) Uani 1 1 d . . . . .
H33A H 0.087071 0.355866 1.082474 0.119 Uiso 1 1 calc R U . . .
C34 C 0.1482(9) 0.1956(10) 1.0608(5) 0.110(3) Uani 1 1 d . . . . .
H34A H 0.094125 0.173106 1.110121 0.132 Uiso 1 1 calc R U . . .
C35 C 0.2321(9) 0.1169(8) 1.0068(5) 0.102(3) Uani 1 1 d . . . . .
H35A H 0.235810 0.040600 1.018940 0.123 Uiso 1 1 calc R U . . .
C36 C 0.3125(6) 0.1512(6) 0.9332(4) 0.0701(16) Uani 1 1 d . . . . .
C37 C 0.4097(6) 0.0757(5) 0.8725(4) 0.0696(16) Uani 1 1 d . . . . .
C38 C 0.4511(8) -0.0388(6) 0.8806(6) 0.094(2) Uani 1 1 d . . . . .
H38A H 0.412847 -0.076247 0.928615 0.112 Uiso 1 1 calc R U . . .
C39 C 0.5447(9) -0.0973(6) 0.8212(7) 0.105(3) Uani 1 1 d . . . . .
H39A H 0.573383 -0.175710 0.827926 0.126 Uiso 1 1 calc R U . . .
C40 C 0.6000(7) -0.0434(5) 0.7498(6) 0.090(2) Uani 1 1 d . . . . .
H40A H 0.665761 -0.083467 0.706953 0.109 Uiso 1 1 calc R U . . .
C41 C 0.5557(6) 0.0697(5) 0.7437(5) 0.0692(15) Uani 1 1 d . . . . .
H41A H 0.592155 0.107941 0.695499 0.083 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 C31 1.994(5) . ?
Ir1 C20 2.016(5) . ?
Ir1 N6 2.054(4) . ?
Ir1 N5 2.054(4) . ?
Ir1 N2 2.140(4) . ?
Ir1 N1 2.144(4) . ?
P1 F5 1.558(5) . ?
P1 F6 1.550(5) . ?
P1 F4 1.564(5) . ?
P1 F1 1.557(5) . ?
P1 F2 1.577(6) . ?
P1 F3 1.592(4) . ?
O1 C11 1.339(6) . ?
O1 C12 1.375(6) . ?
N1 C1 1.351(6) . ?
N1 C5 1.363(6) . ?
N2 C10 1.347(6) . ?
N2 C6 1.355(5) . ?
N3 C11 1.285(6) . ?
N3 N4 1.402(7) . ?
N3 H3A 0.8800 . ?
N4 C12 1.280(8) . ?
N4 H4A 0.8800 . ?
N5 C26 1.357(6) . ?
N5 C30 1.355(6) . ?
N6 C41 1.334(8) . ?
N6 C37 1.363(7) . ?
C1 C2 1.373(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.403(6) . ?
C3 C19 1.504(6) . ?
C4 C5 1.388(6) . ?
C4 H4B 0.9500 . ?
C5 C6 1.480(6) . ?
C6 C7 1.383(6) . ?
C7 C8 1.397(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(7) . ?
C8 C11 1.465(7) . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.460(8) . ?
C13 C18 1.361(9) . ?
C13 C14 1.379(8) . ?
C14 C15 1.404(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.356(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.370(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.396(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.404(7) . ?
C20 C25 1.412(7) . ?
C21 C22 1.399(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.374(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.466(7) . ?
C26 C27 1.402(8) . ?
C27 C28 1.362(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.366(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.404(9) . ?
C31 C32 1.413(8) . ?
C32 C33 1.370(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.341(13) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.419(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.474(9) . ?
C37 C38 1.386(9) . ?
C38 C39 1.343(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.395(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.369(8) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Ir1 C20 88.80(18) . . ?
C31 Ir1 N6 80.7(2) . . ?
C20 Ir1 N6 93.65(19) . . ?
C31 Ir1 N5 95.2(2) . . ?
C20 Ir1 N5 80.45(18) . . ?
N6 Ir1 N5 172.94(15) . . ?
C31 Ir1 N2 95.14(16) . . ?
C20 Ir1 N2 176.05(15) . . ?
N6 Ir1 N2 87.35(15) . . ?
N5 Ir1 N2 98.80(15) . . ?
C31 Ir1 N1 170.78(16) . . ?
C20 Ir1 N1 100.30(16) . . ?
N6 Ir1 N1 97.03(16) . . ?
N5 Ir1 N1 87.89(14) . . ?
N2 Ir1 N1 75.78(14) . . ?
F5 P1 F6 90.1(4) . . ?
F5 P1 F4 88.5(3) . . ?
F6 P1 F4 88.8(3) . . ?
F5 P1 F1 93.0(4) . . ?
F6 P1 F1 90.8(4) . . ?
F4 P1 F1 178.5(4) . . ?
F5 P1 F2 175.3(4) . . ?
F6 P1 F2 94.4(5) . . ?
F4 P1 F2 90.4(3) . . ?
F1 P1 F2 88.2(4) . . ?
F5 P1 F3 88.2(3) . . ?
F6 P1 F3 178.3(4) . . ?
F4 P1 F3 91.5(3) . . ?
F1 P1 F3 88.9(3) . . ?
F2 P1 F3 87.3(3) . . ?
C11 O1 C12 103.3(4) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Ir1 126.0(3) . . ?
C5 N1 Ir1 115.9(3) . . ?
C10 N2 C6 118.5(4) . . ?
C10 N2 Ir1 124.2(3) . . ?
C6 N2 Ir1 116.5(3) . . ?
C11 N3 N4 106.0(5) . . ?
C11 N3 H3A 127.0 . . ?
N4 N3 H3A 127.0 . . ?
C12 N4 N3 107.0(4) . . ?
C12 N4 H4A 126.5 . . ?
N3 N4 H4A 126.5 . . ?
C26 N5 C30 119.8(4) . . ?
C26 N5 Ir1 115.8(3) . . ?
C30 N5 Ir1 124.4(3) . . ?
C41 N6 C37 119.8(5) . . ?
C41 N6 Ir1 124.8(4) . . ?
C37 N6 Ir1 115.2(4) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C19 122.1(4) . . ?
C4 C3 C19 120.8(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4B 120.0 . . ?
C3 C4 H4B 120.0 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 115.7(4) . . ?
C4 C5 C6 122.8(4) . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C5 114.2(4) . . ?
C7 C6 C5 124.3(4) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 C11 119.1(4) . . ?
C7 C8 C11 121.4(5) . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
N2 C10 C9 123.0(4) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N3 C11 O1 112.7(4) . . ?
N3 C11 C8 126.9(5) . . ?
O1 C11 C8 120.3(4) . . ?
N4 C12 O1 111.0(5) . . ?
N4 C12 C13 129.3(5) . . ?
O1 C12 C13 119.7(5) . . ?
C18 C13 C14 121.0(6) . . ?
C18 C13 C12 119.6(5) . . ?
C14 C13 C12 119.4(6) . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 119.8(8) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C13 C18 C17 119.5(6) . . ?
C13 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.5(5) . . ?
C21 C20 Ir1 128.4(4) . . ?
C25 C20 Ir1 114.1(4) . . ?
C20 C21 C22 120.7(6) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C20 121.3(5) . . ?
C24 C25 C26 123.2(5) . . ?
C20 C25 C26 115.5(4) . . ?
N5 C26 C27 119.2(5) . . ?
N5 C26 C25 114.1(4) . . ?
C27 C26 C25 126.7(5) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 119.5(5) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C30 C29 C28 118.9(5) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
N5 C30 C29 122.1(5) . . ?
N5 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C36 C31 C32 117.0(5) . . ?
C36 C31 Ir1 114.8(4) . . ?
C32 C31 Ir1 128.1(5) . . ?
C33 C32 C31 121.3(8) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 121.6(8) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 120.4(7) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C34 C35 C36 119.4(8) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C31 C36 C35 120.2(7) . . ?
C31 C36 C37 115.1(5) . . ?
C35 C36 C37 124.8(7) . . ?
N6 C37 C38 119.1(7) . . ?
N6 C37 C36 113.8(5) . . ?
C38 C37 C36 127.1(6) . . ?
C39 C38 C37 120.8(7) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C40 120.1(7) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C41 C40 C39 117.4(7) . . ?
C41 C40 H40A 121.3 . . ?
C39 C40 H40A 121.3 . . ?
N6 C41 C40 122.8(6) . . ?
N6 C41 H41A 118.6 . . ?
C40 C41 H41A 118.6 . . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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-O
_database_code_depnum_ccdc_archive 'CCDC 2403735'
loop_
_audit_author_name
_audit_author_address
'Deng-Ke Cao'
;Nanjing University
China
;
_audit_update_record             
;
2024-11-19 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H26 F4 Ir N6 O, F6 P'
_chemical_formula_sum            'C41 H26 F10 Ir N6 O P'
_chemical_formula_weight         1031.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.2171(14)
_cell_length_b                   14.3986(14)
_cell_length_c                   18.5127(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.388(3)
_cell_angle_gamma                90
_cell_volume                     3789.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    36125
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      53.87

_exptl_crystal_description       needlelike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    5.320
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruke D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59802
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.704
_diffrn_reflns_theta_max         53.896
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6913
_reflns_number_gt                6297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+7.7199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6913
_refine_ls_number_parameters     541
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.70322(2) 0.30856(2) 0.61939(2) 0.03686(8) Uani 1 1 d . . . . .
P1 P 0.90476(10) 0.64441(10) 0.72020(7) 0.0609(3) Uani 1 1 d . . . . .
F1 F 0.5568(2) 0.0888(2) 0.40876(17) 0.0714(8) Uani 1 1 d . . . . .
F2 F 0.5539(2) 0.4087(2) 0.37002(15) 0.0733(9) Uani 1 1 d . . . . .
F3 F 0.33963(19) 0.3616(2) 0.69132(19) 0.0746(9) Uani 1 1 d . . . . .
F4 F 0.4664(2) 0.0670(2) 0.73073(17) 0.0679(8) Uani 1 1 d . . . . .
F5 F 0.8127(3) 0.5986(3) 0.7536(2) 0.0945(11) Uani 1 1 d . U . . .
F6 F 0.9635(4) 0.5759(4) 0.7656(4) 0.159(2) Uani 1 1 d . U . . .
F7 F 0.9114(5) 0.7118(4) 0.7829(3) 0.167(2) Uani 1 1 d . U . . .
F8 F 0.9966(3) 0.6882(3) 0.6855(3) 0.1077(14) Uani 1 1 d . U . . .
F9 F 0.8426(5) 0.7083(5) 0.6768(4) 0.180(3) Uani 1 1 d . U . . .
F10 F 0.8992(3) 0.5702(3) 0.6586(3) 0.1208(15) Uani 1 1 d . U . . .
O1 O 1.0309(2) 0.3758(2) 0.90504(15) 0.0470(7) Uani 1 1 d . . . . .
N5 N 0.6706(2) 0.4388(2) 0.58191(18) 0.0411(8) Uani 1 1 d . . . . .
N6 N 0.7268(2) 0.1755(2) 0.65140(19) 0.0423(8) Uani 1 1 d . . . . .
N1 N 0.8439(2) 0.3351(3) 0.58553(18) 0.0412(8) Uani 1 1 d . . . . .
N2 N 0.7736(2) 0.3500(3) 0.71630(17) 0.0389(7) Uani 1 1 d . . . . .
N3 N 0.9046(3) 0.3845(3) 0.9724(2) 0.0539(9) Uani 1 1 d . . . . .
N4 N 0.9842(3) 0.3868(3) 1.0183(2) 0.0574(10) Uani 1 1 d . . . . .
C20 C 0.6444(3) 0.2730(3) 0.5236(2) 0.0415(9) Uani 1 1 d . . . . .
C21 C 0.6236(3) 0.1852(3) 0.4986(2) 0.0477(10) Uani 1 1 d . . . . .
H21A H 0.640358 0.131987 0.526140 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5780(3) 0.1757(4) 0.4328(3) 0.0540(12) Uani 1 1 d . . . . .
C23 C 0.5541(3) 0.2492(4) 0.3880(2) 0.0552(12) Uani 1 1 d . . . . .
H23A H 0.524066 0.240370 0.342554 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5769(3) 0.3349(4) 0.4138(2) 0.0528(11) Uani 1 1 d . . . . .
C25 C 0.6191(3) 0.3515(3) 0.4804(2) 0.0452(10) Uani 1 1 d . . . . .
C26 C 0.6358(3) 0.4428(3) 0.5126(2) 0.0449(10) Uani 1 1 d . . . . .
C27 C 0.6191(3) 0.5290(4) 0.4814(3) 0.0573(12) Uani 1 1 d . . . . .
H27A H 0.596594 0.532413 0.433052 0.069 Uiso 1 1 calc R U . . .
C28 C 0.6346(3) 0.6096(4) 0.5197(3) 0.0604(13) Uani 1 1 d . . . . .
H28A H 0.623035 0.668463 0.498254 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6674(3) 0.6033(4) 0.5898(3) 0.0575(12) Uani 1 1 d . . . . .
H29A H 0.677113 0.657751 0.617876 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6855(3) 0.5180(3) 0.6182(2) 0.0472(10) Uani 1 1 d . . . . .
H30A H 0.709961 0.514364 0.665978 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5766(3) 0.2786(3) 0.6614(2) 0.0394(9) Uani 1 1 d . . . . .
C32 C 0.4997(3) 0.3384(3) 0.6655(2) 0.0453(10) Uani 1 1 d . . . . .
H32A H 0.505044 0.401600 0.651364 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4150(3) 0.3034(4) 0.6908(3) 0.0520(12) Uani 1 1 d . . . . .
C34 C 0.4028(3) 0.2140(4) 0.7139(2) 0.0527(12) Uani 1 1 d . . . . .
H34A H 0.343994 0.192808 0.731628 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4795(3) 0.1565(3) 0.7102(2) 0.0471(10) Uani 1 1 d . . . . .
C36 C 0.5674(3) 0.1859(3) 0.6858(2) 0.0427(9) Uani 1 1 d . . . . .
C37 C 0.6527(3) 0.1298(3) 0.6822(2) 0.0483(10) Uani 1 1 d . . . . .
C38 C 0.6651(4) 0.0407(4) 0.7085(3) 0.0702(15) Uani 1 1 d . . . . .
H38A H 0.613866 0.008826 0.729903 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7523(5) -0.0022(4) 0.7037(4) 0.090(2) Uani 1 1 d . . . . .
H39A H 0.760978 -0.063359 0.721858 0.107 Uiso 1 1 calc R U . . .
C40 C 0.8260(4) 0.0444(4) 0.6726(3) 0.0730(16) Uani 1 1 d . . . . .
H40A H 0.886157 0.016102 0.669289 0.088 Uiso 1 1 calc R U . . .
C41 C 0.8113(3) 0.1324(3) 0.6462(3) 0.0547(11) Uani 1 1 d . . . . .
H41A H 0.861919 0.164074 0.623739 0.066 Uiso 1 1 calc R U . . .
C1 C 0.8737(3) 0.3348(3) 0.5165(2) 0.0471(10) Uani 1 1 d . . . . .
H1A H 0.829569 0.321467 0.479184 0.057 Uiso 1 1 calc R U . . .
C2 C 0.9656(3) 0.3529(4) 0.4980(2) 0.0532(11) Uani 1 1 d . . . . .
H2A H 0.983572 0.353341 0.448717 0.064 Uiso 1 1 calc R U . . .
C3 C 1.0321(3) 0.3706(3) 0.5521(3) 0.0505(11) Uani 1 1 d . . . . .
C4 C 1.0003(3) 0.3712(3) 0.6227(2) 0.0460(10) Uani 1 1 d . . . . .
H4B H 1.043371 0.383768 0.660982 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9072(3) 0.3538(3) 0.6385(2) 0.0379(8) Uani 1 1 d . . . . .
C6 C 0.8687(3) 0.3574(3) 0.7124(2) 0.0371(8) Uani 1 1 d . . . . .
C7 C 0.9232(3) 0.3677(3) 0.7741(2) 0.0400(9) Uani 1 1 d . . . . .
H7A H 0.989725 0.371364 0.770452 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8811(3) 0.3728(3) 0.8408(2) 0.0417(9) Uani 1 1 d . . . . .
C9 C 0.7836(3) 0.3697(3) 0.8439(2) 0.0480(10) Uani 1 1 d . . . . .
H9A H 0.752406 0.375728 0.888865 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7328(3) 0.3579(3) 0.7810(2) 0.0481(10) Uani 1 1 d . . . . .
H10A H 0.666123 0.355263 0.783633 0.058 Uiso 1 1 calc R U . . .
C19 C 1.1335(3) 0.3877(5) 0.5345(3) 0.0726(16) Uani 1 1 d . . . . .
H19A H 1.142146 0.384470 0.482090 0.109 Uiso 1 1 calc R U . . .
H19B H 1.151994 0.449390 0.551899 0.109 Uiso 1 1 calc R U . . .
H19C H 1.172705 0.340420 0.558067 0.109 Uiso 1 1 calc R U . . .
C11 C 0.9355(3) 0.3787(3) 0.9077(2) 0.0444(9) Uani 1 1 d . . . . .
C12 C 1.0564(3) 0.3805(3) 0.9765(2) 0.0471(10) Uani 1 1 d . . . . .
C13 C 1.1555(3) 0.3797(3) 0.9950(2) 0.0496(10) Uani 1 1 d . . . . .
C14 C 1.1838(4) 0.4008(4) 1.0648(3) 0.0625(13) Uani 1 1 d . . . . .
H14A H 1.138558 0.413394 1.101035 0.075 Uiso 1 1 calc R U . . .
C15 C 1.2799(4) 0.4035(4) 1.0812(3) 0.0749(17) Uani 1 1 d . . . . .
H15A H 1.299612 0.417798 1.129037 0.090 Uiso 1 1 calc R U . . .
C16 C 1.3457(4) 0.3859(4) 1.0298(3) 0.0735(16) Uani 1 1 d . . . . .
H16A H 1.410691 0.389824 1.041680 0.088 Uiso 1 1 calc R U . . .
C17 C 1.3183(4) 0.3625(5) 0.9613(3) 0.0756(16) Uani 1 1 d . . . . .
H17A H 1.364160 0.348221 0.925882 0.091 Uiso 1 1 calc R U . . .
C18 C 1.2229(4) 0.3598(4) 0.9434(3) 0.0658(14) Uani 1 1 d . . . . .
H18A H 1.203883 0.344147 0.895633 0.079 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 C31 2.012(4) . ?
Ir1 C20 2.021(4) . ?
Ir1 N6 2.033(4) . ?
Ir1 N5 2.052(3) . ?
Ir1 N2 2.133(3) . ?
Ir1 N1 2.135(3) . ?
P1 F9 1.504(6) . ?
P1 F7 1.516(5) . ?
P1 F6 1.538(5) . ?
P1 F10 1.564(4) . ?
P1 F8 1.590(4) . ?
P1 F5 1.594(4) . ?
F1 C22 1.361(6) . ?
F2 C24 1.375(6) . ?
F3 C33 1.361(5) . ?
F4 C35 1.356(6) . ?
O1 C11 1.359(5) . ?
O1 C12 1.371(5) . ?
N5 C30 1.339(6) . ?
N5 C26 1.374(5) . ?
N6 C41 1.356(6) . ?
N6 C37 1.370(6) . ?
N1 C1 1.348(5) . ?
N1 C5 1.353(5) . ?
N2 C10 1.340(5) . ?
N2 C6 1.358(5) . ?
N3 C11 1.282(6) . ?
N3 N4 1.411(5) . ?
N4 C12 1.292(6) . ?
C20 C21 1.377(6) . ?
C20 C25 1.430(6) . ?
C21 C22 1.383(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(7) . ?
C23 C24 1.362(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(6) . ?
C25 C26 1.463(7) . ?
C26 C27 1.388(7) . ?
C27 C28 1.378(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.360(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.395(6) . ?
C31 C36 1.416(6) . ?
C32 C33 1.389(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(7) . ?
C34 C35 1.371(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.398(6) . ?
C36 C37 1.459(6) . ?
C37 C38 1.383(7) . ?
C38 C39 1.389(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.374(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.373(7) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C1 C2 1.377(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.395(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(6) . ?
C3 C19 1.501(6) . ?
C4 C5 1.380(5) . ?
C4 H4B 0.9500 . ?
C5 C6 1.480(5) . ?
C6 C7 1.383(6) . ?
C7 C8 1.378(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(6) . ?
C8 C11 1.458(6) . ?
C9 C10 1.376(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 C13 1.447(6) . ?
C13 C14 1.385(6) . ?
C13 C18 1.387(7) . ?
C14 C15 1.397(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.363(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.367(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Ir1 C20 85.33(15) . . ?
C31 Ir1 N6 80.31(16) . . ?
C20 Ir1 N6 94.78(17) . . ?
C31 Ir1 N5 97.25(15) . . ?
C20 Ir1 N5 81.02(16) . . ?
N6 Ir1 N5 175.33(13) . . ?
C31 Ir1 N2 98.69(14) . . ?
C20 Ir1 N2 175.91(14) . . ?
N6 Ir1 N2 86.72(14) . . ?
N5 Ir1 N2 97.61(14) . . ?
C31 Ir1 N1 173.84(14) . . ?
C20 Ir1 N1 99.83(14) . . ?
N6 Ir1 N1 95.82(14) . . ?
N5 Ir1 N1 86.94(13) . . ?
N2 Ir1 N1 76.20(13) . . ?
F9 P1 F7 92.9(5) . . ?
F9 P1 F6 176.8(4) . . ?
F7 P1 F6 87.8(4) . . ?
F9 P1 F10 90.1(4) . . ?
F7 P1 F10 176.7(4) . . ?
F6 P1 F10 89.1(4) . . ?
F9 P1 F8 91.3(4) . . ?
F7 P1 F8 90.5(3) . . ?
F6 P1 F8 91.8(3) . . ?
F10 P1 F8 90.8(2) . . ?
F9 P1 F5 88.8(3) . . ?
F7 P1 F5 90.9(3) . . ?
F6 P1 F5 88.1(3) . . ?
F10 P1 F5 87.9(2) . . ?
F8 P1 F5 178.7(2) . . ?
C11 O1 C12 102.8(3) . . ?
C30 N5 C26 119.2(4) . . ?
C30 N5 Ir1 125.0(3) . . ?
C26 N5 Ir1 115.7(3) . . ?
C41 N6 C37 119.6(4) . . ?
C41 N6 Ir1 123.7(3) . . ?
C37 N6 Ir1 116.6(3) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Ir1 125.3(3) . . ?
C5 N1 Ir1 116.3(3) . . ?
C10 N2 C6 118.5(3) . . ?
C10 N2 Ir1 124.9(3) . . ?
C6 N2 Ir1 116.1(3) . . ?
C11 N3 N4 106.6(4) . . ?
C12 N4 N3 106.0(4) . . ?
C21 C20 C25 119.0(4) . . ?
C21 C20 Ir1 127.9(3) . . ?
C25 C20 Ir1 113.1(3) . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
F1 C22 C21 118.7(5) . . ?
F1 C22 C23 117.0(4) . . ?
C21 C22 C23 124.3(5) . . ?
C24 C23 C22 115.2(4) . . ?
C24 C23 H23A 122.4 . . ?
C22 C23 H23A 122.4 . . ?
C23 C24 F2 116.0(4) . . ?
C23 C24 C25 124.6(5) . . ?
F2 C24 C25 119.4(5) . . ?
C24 C25 C20 117.9(5) . . ?
C24 C25 C26 125.8(4) . . ?
C20 C25 C26 116.3(4) . . ?
N5 C26 C27 119.0(4) . . ?
N5 C26 C25 113.6(4) . . ?
C27 C26 C25 127.4(4) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 118.8(5) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
C30 C29 C28 119.0(5) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
N5 C30 C29 123.1(4) . . ?
N5 C30 H30A 118.4 . . ?
C29 C30 H30A 118.4 . . ?
C32 C31 C36 119.4(4) . . ?
C32 C31 Ir1 126.3(3) . . ?
C36 C31 Ir1 114.2(3) . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
F3 C33 C34 118.3(4) . . ?
F3 C33 C32 117.6(5) . . ?
C34 C33 C32 124.1(4) . . ?
C33 C34 C35 116.7(4) . . ?
C33 C34 H34A 121.7 . . ?
C35 C34 H34A 121.7 . . ?
F4 C35 C34 116.7(4) . . ?
F4 C35 C36 120.2(4) . . ?
C34 C35 C36 123.1(5) . . ?
C35 C36 C31 118.3(4) . . ?
C35 C36 C37 126.4(4) . . ?
C31 C36 C37 115.4(4) . . ?
N6 C37 C38 119.7(4) . . ?
N6 C37 C36 113.3(4) . . ?
C38 C37 C36 127.0(4) . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C41 C40 C39 119.1(5) . . ?
C41 C40 H40A 120.5 . . ?
C39 C40 H40A 120.5 . . ?
N6 C41 C40 121.9(5) . . ?
N6 C41 H41A 119.0 . . ?
C40 C41 H41A 119.0 . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C19 121.5(4) . . ?
C2 C3 C19 121.5(4) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4B 119.4 . . ?
C3 C4 H4B 119.4 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 123.4(4) . . ?
N2 C6 C7 121.2(4) . . ?
N2 C6 C5 114.9(3) . . ?
C7 C6 C5 124.0(3) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 118.4(4) . . ?
C7 C8 C11 122.2(4) . . ?
C9 C8 C11 119.4(4) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C11 O1 112.6(4) . . ?
N3 C11 C8 127.9(4) . . ?
O1 C11 C8 119.5(4) . . ?
N4 C12 O1 112.0(4) . . ?
N4 C12 C13 129.4(4) . . ?
O1 C12 C13 118.6(4) . . ?
C14 C13 C18 119.3(4) . . ?
C14 C13 C12 119.7(4) . . ?
C18 C13 C12 120.9(4) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C13 C18 C17 120.4(5) . . ?
C13 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?

_refine_diff_density_max         1.471
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.086



