# 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
_database_code_depnum_ccdc_archive 'CCDC 2376259'
loop_
_audit_author_name
_audit_author_address
'Shi Zhuolin'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2025-01-29 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         ?
_chemical_formula_sum            'C54 H64.50 Cu2 F12 Ir N12.50 O0 P2'
_chemical_formula_weight         1497.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_H-M_alt        'I 21 3'
_space_group_name_Hall           'I 2b 2c 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'

_cell_length_a                   23.1792(3)
_cell_length_b                   23.1792(3)
_cell_length_c                   23.1792(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12453.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      6.034
_cell_measurement_theta_max      78.556

_exptl_crystal_description       bolck
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             5992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.047
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54432
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         7.148
_diffrn_reflns_theta_max         78.475
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4413
_reflns_number_gt                4312
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.964

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1045P)²+17.3842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4413
_refine_ls_number_parameters     240
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.000
_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 0.06404(2) 0.56404(2) -0.06404(2) 0.03931(15) Uani 1 3 d S T P . .
Cu2 Cu -0.06554(4) 0.43446(4) 0.06554(4) 0.0577(4) Uani 1 3 d S T P . .
Cu1 Cu 0.19306(6) 0.69306(6) -0.19306(6) 0.0679(5) Uani 1 3 d S T P . .
N1 N 0.2477(4) 0.7477(4) -0.2477(4) 0.087(4) Uani 1 3 d S T P . .
N2 N 0.2740(3) 0.6604(4) -0.1614(3) 0.0670(17) Uani 1 1 d . . . . .
H2 H 0.281835 0.625408 -0.184633 0.080 Uiso 1 1 d R U . . .
N3 N 0.1552(2) 0.5567(2) -0.0651(2) 0.0447(10) Uani 1 1 d . . . . .
N4 N -0.0298(3) 0.3532(3) 0.0383(3) 0.0556(13) Uani 1 1 d . . . . .
H4 H 0.003069 0.345536 0.064526 0.067 Uiso 1 1 d R U . . .
N5 N -0.1204(3) 0.3796(3) 0.1204(3) 0.062(2) Uani 1 3 d S T P . .
C1 C 0.3049(5) 0.7238(7) -0.2425(6) 0.097(4) Uani 1 1 d . . . . .
H1A H 0.333515 0.752910 -0.253465 0.117 Uiso 1 1 calc R U . . .
H1B H 0.308917 0.690898 -0.268829 0.117 Uiso 1 1 calc R U . . .
C2 C 0.3161(5) 0.7039(6) -0.1802(5) 0.090(4) Uani 1 1 d . . . . .
H2A H 0.355032 0.687637 -0.177480 0.108 Uiso 1 1 calc R U . . .
H2B H 0.314099 0.737269 -0.154310 0.108 Uiso 1 1 calc R U . . .
C3 C 0.2862(3) 0.6428(5) -0.1002(4) 0.072(2) Uani 1 1 d . . . . .
H3A H 0.327012 0.632724 -0.096299 0.086 Uiso 1 1 calc R U . . .
H3B H 0.278142 0.675325 -0.074364 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2503(3) 0.5931(4) -0.0835(3) 0.0587(17) Uani 1 1 d . . . . .
C5 C 0.2711(3) 0.5361(4) -0.0811(4) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.310448 0.528779 -0.087429 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2342(3) 0.4913(4) -0.0695(4) 0.0649(19) Uani 1 1 d . . . . .
H6 H 0.248868 0.453651 -0.065669 0.078 Uiso 1 1 calc R U . . .
C7 C 0.1750(3) 0.5013(3) -0.0634(3) 0.0521(14) Uani 1 1 d . . . . .
C8 C 0.1914(3) 0.6001(3) -0.0740(3) 0.0538(14) Uani 1 1 d . . . . .
H8 H 0.176393 0.637794 -0.073794 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1314(3) 0.4574(3) -0.0557(3) 0.0493(13) Uani 1 1 d . . . . .
C10 C 0.1418(4) 0.3987(4) -0.0449(4) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.180056 0.385196 -0.044276 0.080 Uiso 1 1 calc R U . . .
C11 C 0.0981(4) 0.3610(3) -0.0354(4) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.106438 0.322024 -0.027962 0.080 Uiso 1 1 calc R U . . .
C12 C 0.0413(4) 0.3792(3) -0.0367(3) 0.0557(16) Uani 1 1 d . . . . .
C13 C 0.0298(3) 0.4371(3) -0.0495(3) 0.0483(12) Uani 1 1 d . . . . .
H13 H -0.008840 0.449050 -0.052200 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0727(3) 0.4775(2) -0.0585(2) 0.0415(11) Uani 1 1 d . . . . .
C15 C -0.0084(4) 0.3409(3) -0.0207(4) 0.0634(18) Uani 1 1 d . . . . .
H15A H -0.039791 0.346462 -0.048393 0.076 Uiso 1 1 calc R U . . .
H15B H 0.003944 0.300479 -0.022917 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0754(4) 0.3107(3) 0.0540(4) 0.0645(18) Uani 1 1 d D . . . .
H16A H -0.060989 0.272082 0.050098 0.077 Uiso 1 1 d R U . . .
H16B H -0.108(2) 0.318(3) 0.029(2) 0.028(14) Uiso 1 1 d D . . . .
C17 C -0.0961(4) 0.3215(4) 0.1146(4) 0.0640(18) Uani 1 1 d . . . . .
H17A H -0.125561 0.292942 0.124688 0.077 Uiso 1 1 calc R U . . .
H17B H -0.063788 0.317087 0.141472 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3887(9) 0.3544(9) -0.1245(9) 0.075(4) Uiso 0.5 1 d . . P . .
C19 C 0.3499(13) 0.3872(13) -0.1044(13) 0.104(7) Uiso 0.5 1 d . . P . .
H19A H 0.317189 0.387682 -0.130538 0.156 Uiso 0.5 1 calc R U P . .
H19B H 0.337658 0.373023 -0.067007 0.156 Uiso 0.5 1 calc R U P . .
H19C H 0.365110 0.425956 -0.100391 0.156 Uiso 0.5 1 calc R U P . .
N100 N 0.4305(7) 0.3298(7) -0.1290(7) 0.071(3) Uiso 0.5 1 d . . P . .
P2 P 0.3057(2) 0.500000 -0.250000 0.0637(10) Uiso 0.6667 2 d S . P . .
F6 F 0.2536(6) 0.5247(6) -0.2113(6) 0.115(4) Uiso 0.6667 1 d . . P . .
F5 F 0.3510(10) 0.5171(10) -0.2121(10) 0.175(7) Uiso 0.6667 1 d . . P . .
F7 F 0.3009(14) 0.5608(15) -0.2704(14) 0.240(12) Uiso 0.6667 1 d . . P . .
P1 P 0.250000 0.2541(3) 0.000000 0.0748(12) Uiso 0.6667 2 d S . P . .
F1 F 0.2962(7) 0.2581(7) -0.0461(7) 0.127(4) Uiso 0.6667 1 d . . P . .
F2 F 0.250000 0.3225(8) 0.000000 0.107(5) Uiso 0.6667 2 d S . P . .
F3 F 0.250000 0.1858(9) 0.000000 0.118(5) Uiso 0.6667 2 d S . P . .
F4 F 0.2003(7) 0.2542(7) -0.0442(7) 0.136(5) Uiso 0.6667 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C14 2.020(5) 11_455 ?
Ir1 C14 2.020(5) 8 ?
Ir1 C14 2.020(5) . ?
Ir1 N3 2.120(5) . ?
Ir1 N3 2.120(5) 8 ?
Ir1 N3 2.120(5) 11_455 ?
Cu2 N4 2.153(6) 8 ?
Cu2 N4 2.153(6) 11_455 ?
Cu2 N4 2.154(6) . ?
Cu2 N5 2.202(13) . ?
Cu1 N2 2.152(8) . ?
Cu1 N2 2.152(8) 11_455 ?
Cu1 N2 2.152(8) 8 ?
Cu1 N1 2.195(17) . ?
N1 C1 1.442(13) 11_455 ?
N1 C1 1.442(13) 8 ?
N1 C1 1.442(13) . ?
N2 C2 1.469(13) . ?
N2 C3 1.502(12) . ?
N2 H2 0.9902 . ?
N3 C8 1.325(9) . ?
N3 C7 1.366(8) . ?
N4 C15 1.481(10) . ?
N4 C16 1.490(10) . ?
N4 H4 0.9902 . ?
N5 C17 1.465(9) 8 ?
N5 C17 1.465(9) 11_455 ?
N5 C17 1.465(9) . ?
C1 C2 1.540(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.474(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C8 1.393(10) . ?
C4 C5 1.406(12) . ?
C5 C6 1.372(14) . ?
C5 H5 0.9400 . ?
C6 C7 1.400(9) . ?
C6 H6 0.9400 . ?
C7 C9 1.445(11) . ?
C8 H8 0.9400 . ?
C9 C10 1.405(10) . ?
C9 C14 1.440(8) . ?
C10 C11 1.357(14) . ?
C10 H10 0.9400 . ?
C11 C12 1.382(12) . ?
C11 H11 0.9400 . ?
C12 C13 1.400(9) . ?
C12 C15 1.500(13) . ?
C13 C14 1.380(10) . ?
C13 H13 0.9400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.506(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.97(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N100 1.13(2) . ?
C18 C19 1.27(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
P2 F5 1.43(2) . ?
P2 F5 1.43(2) 16_454 ?
P2 F7 1.49(3) 16_454 ?
P2 F7 1.49(3) . ?
P2 F6 1.608(15) 16_454 ?
P2 F6 1.608(15) . ?
P1 F1 1.515(16) . ?
P1 F1 1.515(16) 15_544 ?
P1 F4 1.542(17) 15_544 ?
P1 F4 1.542(17) . ?
P1 F3 1.58(2) . ?
P1 F2 1.59(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Ir1 C14 92.4(2) 11_455 8 ?
C14 Ir1 C14 92.4(2) 11_455 . ?
C14 Ir1 C14 92.4(2) 8 . ?
C14 Ir1 N3 169.6(2) 11_455 . ?
C14 Ir1 N3 94.76(19) 8 . ?
C14 Ir1 N3 79.8(2) . . ?
C14 Ir1 N3 94.77(19) 11_455 8 ?
C14 Ir1 N3 79.8(2) 8 8 ?
C14 Ir1 N3 169.6(2) . 8 ?
N3 Ir1 N3 94.0(2) . 8 ?
C14 Ir1 N3 79.8(2) 11_455 11_455 ?
C14 Ir1 N3 169.6(2) 8 11_455 ?
C14 Ir1 N3 94.76(19) . 11_455 ?
N3 Ir1 N3 94.0(2) . 11_455 ?
N3 Ir1 N3 94.0(2) 8 11_455 ?
N4 Cu2 N4 118.74(7) 8 11_455 ?
N4 Cu2 N4 118.74(7) 8 . ?
N4 Cu2 N4 118.74(7) 11_455 . ?
N4 Cu2 N5 83.50(18) 8 . ?
N4 Cu2 N5 83.50(18) 11_455 . ?
N4 Cu2 N5 83.50(18) . . ?
N2 Cu1 N2 118.95(8) . 11_455 ?
N2 Cu1 N2 118.95(8) . 8 ?
N2 Cu1 N2 118.95(8) 11_455 8 ?
N2 Cu1 N1 84.1(2) . . ?
N2 Cu1 N1 84.1(2) 11_455 . ?
N2 Cu1 N1 84.1(2) 8 . ?
C1 N1 C1 113.5(7) 11_455 8 ?
C1 N1 C1 113.5(7) 11_455 . ?
C1 N1 C1 113.5(7) 8 . ?
C1 N1 Cu1 105.1(8) 11_455 . ?
C1 N1 Cu1 105.1(8) 8 . ?
C1 N1 Cu1 105.1(8) . . ?
C2 N2 C3 109.9(8) . . ?
C2 N2 Cu1 103.7(6) . . ?
C3 N2 Cu1 125.5(5) . . ?
C2 N2 H2 106.2 . . ?
C3 N2 H2 104.9 . . ?
Cu1 N2 H2 105.3 . . ?
C8 N3 C7 120.4(5) . . ?
C8 N3 Ir1 124.9(4) . . ?
C7 N3 Ir1 114.2(4) . . ?
C15 N4 C16 109.6(6) . . ?
C15 N4 Cu2 124.6(5) . . ?
C16 N4 Cu2 103.4(5) . . ?
C15 N4 H4 106.0 . . ?
C16 N4 H4 106.1 . . ?
Cu2 N4 H4 105.8 . . ?
C17 N5 C17 113.7(5) 8 11_455 ?
C17 N5 C17 113.7(5) 8 . ?
C17 N5 C17 113.7(5) 11_455 . ?
C17 N5 Cu2 104.8(6) 8 . ?
C17 N5 Cu2 104.8(6) 11_455 . ?
C17 N5 Cu2 104.8(6) . . ?
N1 C1 C2 110.4(10) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 111.8(10) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 N2 110.7(7) . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C8 C4 C5 116.1(8) . . ?
C8 C4 C3 120.2(8) . . ?
C5 C4 C3 123.5(7) . . ?
C6 C5 C4 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N3 C7 C6 118.8(7) . . ?
N3 C7 C9 115.5(5) . . ?
C6 C7 C9 125.6(6) . . ?
N3 C8 C4 123.8(7) . . ?
N3 C8 H8 118.1 . . ?
C4 C8 H8 118.1 . . ?
C10 C9 C14 119.0(7) . . ?
C10 C9 C7 125.7(7) . . ?
C14 C9 C7 115.4(5) . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 118.5(7) . . ?
C11 C12 C15 122.9(7) . . ?
C13 C12 C15 118.4(7) . . ?
C14 C13 C12 123.1(6) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C9 117.0(5) . . ?
C13 C14 Ir1 127.7(4) . . ?
C9 C14 Ir1 114.7(5) . . ?
N4 C15 C12 111.7(6) . . ?
N4 C15 H15A 109.3 . . ?
C12 C15 H15A 109.3 . . ?
N4 C15 H15B 109.3 . . ?
C12 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N4 C16 C17 110.1(6) . . ?
N4 C16 H16A 110.2 . . ?
C17 C16 H16A 110.7 . . ?
N4 C16 H16B 108(4) . . ?
C17 C16 H16B 106(4) . . ?
H16A C16 H16B 111.7 . . ?
N5 C17 C16 111.2(7) . . ?
N5 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N5 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N100 C18 C19 161(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F5 P2 F5 85.1(19) . 16_454 ?
F5 P2 F7 97.1(16) . 16_454 ?
F5 P2 F7 89.2(15) 16_454 16_454 ?
F5 P2 F7 89.2(15) . . ?
F5 P2 F7 97.1(15) 16_454 . ?
F7 P2 F7 171(3) 16_454 . ?
F5 P2 F6 174.4(11) . 16_454 ?
F5 P2 F6 96.3(10) 16_454 16_454 ?
F7 P2 F6 77.5(13) 16_454 16_454 ?
F7 P2 F6 95.9(14) . 16_454 ?
F5 P2 F6 96.3(10) . . ?
F5 P2 F6 174.4(10) 16_454 . ?
F7 P2 F6 95.9(14) 16_454 . ?
F7 P2 F6 77.5(13) . . ?
F6 P2 F6 82.8(10) 16_454 . ?
F1 P1 F1 172.9(13) . 15_544 ?
F1 P1 F4 86.5(8) . 15_544 ?
F1 P1 F4 93.4(8) 15_544 15_544 ?
F1 P1 F4 93.4(8) . . ?
F1 P1 F4 86.5(8) 15_544 . ?
F4 P1 F4 179.8(14) 15_544 . ?
F1 P1 F3 93.6(6) . . ?
F1 P1 F3 93.6(6) 15_544 . ?
F4 P1 F3 90.1(7) 15_544 . ?
F4 P1 F3 90.1(7) . . ?
F1 P1 F2 86.4(6) . . ?
F1 P1 F2 86.4(6) 15_544 . ?
F4 P1 F2 89.9(7) 15_544 . ?
F4 P1 F2 89.9(7) . . ?
F3 P1 F2 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C1 C2 -152.7(13) 11_455 . . . ?
C1 N1 C1 C2 75.8(19) 8 . . . ?
Cu1 N1 C1 C2 -38.5(12) . . . . ?
C3 N2 C2 C1 -179.3(10) . . . . ?
Cu1 N2 C2 C1 -42.9(11) . . . . ?
N1 C1 C2 N2 58.8(15) . . . . ?
C2 N2 C3 C4 -171.3(8) . . . . ?
Cu1 N2 C3 C4 64.1(10) . . . . ?
N2 C3 C4 C8 -72.5(10) . . . . ?
N2 C3 C4 C5 102.0(9) . . . . ?
C8 C4 C5 C6 -0.3(12) . . . . ?
C3 C4 C5 C6 -175.0(8) . . . . ?
C4 C5 C6 C7 3.8(13) . . . . ?
C8 N3 C7 C6 1.8(10) . . . . ?
Ir1 N3 C7 C6 173.9(6) . . . . ?
C8 N3 C7 C9 -177.7(6) . . . . ?
Ir1 N3 C7 C9 -5.6(7) . . . . ?
C5 C6 C7 N3 -4.5(12) . . . . ?
C5 C6 C7 C9 174.9(7) . . . . ?
C7 N3 C8 C4 1.8(10) . . . . ?
Ir1 N3 C8 C4 -169.4(5) . . . . ?
C5 C4 C8 N3 -2.5(11) . . . . ?
C3 C4 C8 N3 172.4(7) . . . . ?
N3 C7 C9 C10 -170.9(7) . . . . ?
C6 C7 C9 C10 9.6(12) . . . . ?
N3 C7 C9 C14 7.8(8) . . . . ?
C6 C7 C9 C14 -171.6(7) . . . . ?
C14 C9 C10 C11 -2.0(12) . . . . ?
C7 C9 C10 C11 176.7(8) . . . . ?
C9 C10 C11 C12 0.7(14) . . . . ?
C10 C11 C12 C13 1.8(13) . . . . ?
C10 C11 C12 C15 -173.7(8) . . . . ?
C11 C12 C13 C14 -3.1(10) . . . . ?
C15 C12 C13 C14 172.6(6) . . . . ?
C12 C13 C14 C9 1.7(9) . . . . ?
C12 C13 C14 Ir1 -168.9(5) . . . . ?
C10 C9 C14 C13 0.8(9) . . . . ?
C7 C9 C14 C13 -178.1(6) . . . . ?
C10 C9 C14 Ir1 172.6(5) . . . . ?
C7 C9 C14 Ir1 -6.2(7) . . . . ?
C16 N4 C15 C12 -175.1(7) . . . . ?
Cu2 N4 C15 C12 61.8(9) . . . . ?
C11 C12 C15 N4 101.6(9) . . . . ?
C13 C12 C15 N4 -73.8(9) . . . . ?
C15 N4 C16 C17 178.1(7) . . . . ?
Cu2 N4 C16 C17 -47.0(7) . . . . ?
C17 N5 C17 C16 -151.0(9) 8 . . . ?
C17 N5 C17 C16 76.8(12) 11_455 . . . ?
Cu2 N5 C17 C16 -37.1(7) . . . . ?
N4 C16 C17 N5 60.1(9) . . . . ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_mo_fac_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2376260'
loop_
_audit_author_name
_audit_author_address
'Shi Zhuolin'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2025-01-29 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         ?
_chemical_formula_sum            'C40 H28.50 Ir N3 O7.25'
_chemical_formula_weight         859.36

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'
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'
Ir Ir -1.4442 7.9887 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9367(13)
_cell_length_b                   19.534(2)
_cell_length_c                   15.6288(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.291(3)
_cell_angle_gamma                90
_cell_volume                     3304.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.376
_cell_measurement_theta_max      21.933

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             1698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27458
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7465
_reflns_number_gt                4636
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0403P)²+25.8762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7465
_refine_ls_number_parameters     475
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.018
_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
Ir01 Ir 0.14670(3) 0.73563(2) 1.00847(2) 0.02942(11) Uani 1 1 d . . . . .
N101 N 0.2364(7) 0.8265(4) 0.9824(5) 0.0368(18) Uani 1 1 d . . . . .
N301 N 0.1465(7) 0.6915(4) 0.8860(5) 0.0384(19) Uani 1 1 d . . . . .
N201 N 0.3099(7) 0.6861(4) 1.0659(5) 0.0395(19) Uani 1 1 d . . . . .
C101 C 0.2776(8) 0.8428(5) 0.9058(6) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.263560 0.811928 0.859274 0.043 Uiso 1 1 calc R U . . .
C102 C 0.3388(8) 0.9028(5) 0.8957(6) 0.038(2) Uani 1 1 d . . . . .
C103 C 0.3863(10) 0.9171(6) 0.8122(7) 0.052(3) Uani 1 1 d . . . . .
H10G H 0.353608 0.892070 0.761144 0.062 Uiso 0.5 1 d R U P A 1
H10B H 0.388318 0.880590 0.771294 0.062 Uiso 0.5 1 d R U P B 2
C104 C 0.3629(9) 0.9474(5) 0.9643(6) 0.046(3) Uani 1 1 d . . . . .
H10C H 0.406459 0.988213 0.958416 0.055 Uiso 1 1 calc R U . . .
C105 C 0.3231(9) 0.9320(5) 1.0408(6) 0.045(3) Uani 1 1 d . . . . .
H10D H 0.338990 0.962513 1.087619 0.054 Uiso 1 1 calc R U . . .
C106 C 0.2600(8) 0.8724(5) 1.0499(5) 0.032(2) Uani 1 1 d . . . . .
C107 C 0.2059(8) 0.8507(5) 1.1270(6) 0.038(2) Uani 1 1 d . . . . .
C108 C 0.2177(10) 0.8924(5) 1.2008(6) 0.051(3) Uani 1 1 d . . . . .
H10E H 0.263217 0.933308 1.202907 0.062 Uiso 1 1 calc R U . . .
C109 C 0.1613(10) 0.8722(5) 1.2705(6) 0.051(3) Uani 1 1 d . . . . .
H10F H 0.169388 0.898936 1.320988 0.062 Uiso 1 1 calc R U . . .
C110 C 0.0933(10) 0.8128(5) 1.2651(6) 0.045(3) Uani 1 1 d . . . . .
C111 C 0.0814(8) 0.7721(5) 1.1908(5) 0.037(2) Uani 1 1 d . . . . .
H11A H 0.034430 0.731686 1.188659 0.044 Uiso 1 1 calc R U . . .
C112 C 0.1369(7) 0.7901(4) 1.1211(5) 0.0293(19) Uani 1 1 d . . . . .
C113 C 0.0374(11) 0.7930(6) 1.3427(8) 0.064(3) Uani 1 1 d . . . . .
H11C H 0.062386 0.817370 1.395658 0.077 Uiso 0.5 1 d R U P C 1
H11B H 0.033246 0.826710 1.386838 0.077 Uiso 0.5 1 d R U P D 2
C201 C 0.4264(8) 0.7098(5) 1.0675(6) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.439005 0.750422 1.037739 0.047 Uiso 1 1 calc R U . . .
C202 C 0.5277(10) 0.6759(5) 1.1117(7) 0.047(3) Uani 1 1 d . . . . .
C203 C 0.6517(10) 0.7077(7) 1.1144(9) 0.074(4) Uani 1 1 d . . . . .
H20B H 0.660059 0.745609 1.078710 0.088 Uiso 1 1 calc R U . . .
C204 C 0.5071(12) 0.6151(6) 1.1523(8) 0.068(4) Uani 1 1 d . . . . .
H20C H 0.574549 0.591451 1.182872 0.082 Uiso 1 1 calc R U . . .
C205 C 0.3926(11) 0.5887(6) 1.1493(7) 0.058(3) Uani 1 1 d . . . . .
H20D H 0.380795 0.546964 1.176907 0.069 Uiso 1 1 calc R U . . .
C206 C 0.2911(9) 0.6239(5) 1.1047(6) 0.039(2) Uani 1 1 d . . . . .
C207 C 0.1614(9) 0.6026(5) 1.0951(6) 0.039(2) Uani 1 1 d . . . . .
C208 C 0.1233(11) 0.5407(5) 1.1272(7) 0.053(3) Uani 1 1 d . . . . .
H20E H 0.181761 0.511667 1.158872 0.064 Uiso 1 1 calc R U . . .
C209 C 0.0010(12) 0.5220(5) 1.1129(7) 0.057(3) Uani 1 1 d . . . . .
H20F H -0.024292 0.480437 1.135102 0.068 Uiso 1 1 calc R U . . .
C210 C -0.0842(10) 0.5643(5) 1.0660(7) 0.046(3) Uani 1 1 d . . . . .
C211 C -0.0449(10) 0.6256(5) 1.0354(6) 0.044(2) Uani 1 1 d . . . . .
H21A H -0.103946 0.654185 1.003544 0.052 Uiso 1 1 calc R U . . .
C212 C 0.0747(8) 0.6468(5) 1.0490(5) 0.035(2) Uani 1 1 d . . . . .
C213 C -0.2155(13) 0.5416(7) 1.0473(8) 0.064(4) Uani 1 1 d . . . . .
H21B H -0.239313 0.502022 1.074837 0.077 Uiso 1 1 calc R U . . .
C301 C 0.2318(9) 0.6471(5) 0.8625(6) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.301738 0.636433 0.902579 0.043 Uiso 1 1 calc R U . . .
C302 C 0.2185(10) 0.6173(5) 0.7813(6) 0.043(2) Uani 1 1 d . . . . .
C303 C 0.3096(12) 0.5698(6) 0.7572(9) 0.063(3) Uani 1 1 d . . . . .
H30F H 0.302537 0.554130 0.698472 0.075 Uiso 0.5 1 d R U P E 1
H30G H 0.379057 0.561540 0.801032 0.075 Uiso 0.5 1 d R U P F 2
C304 C 0.1139(10) 0.6324(5) 0.7228(6) 0.048(3) Uani 1 1 d . . . . .
H30B H 0.102274 0.612270 0.667573 0.057 Uiso 1 1 calc R U . . .
C305 C 0.0280(9) 0.6768(5) 0.7462(6) 0.043(2) Uani 1 1 d . . . . .
H30C H -0.043275 0.686738 0.706877 0.052 Uiso 1 1 calc R U . . .
C306 C 0.0445(8) 0.7076(5) 0.8275(5) 0.032(2) Uani 1 1 d . . . . .
C307 C -0.0431(9) 0.7545(4) 0.8579(6) 0.037(2) Uani 1 1 d . . . . .
C308 C -0.1460(9) 0.7798(5) 0.8051(6) 0.049(3) Uani 1 1 d . . . . .
H30D H -0.160523 0.767593 0.746300 0.059 Uiso 1 1 calc R U . . .
C309 C -0.2272(9) 0.8229(6) 0.8388(7) 0.051(3) Uani 1 1 d . . . . .
H30E H -0.293367 0.843087 0.802517 0.062 Uiso 1 1 calc R U . . .
C310 C -0.2097(9) 0.8358(5) 0.9270(7) 0.047(3) Uani 1 1 d . . . . .
C311 C -0.1034(8) 0.8115(5) 0.9783(6) 0.039(2) Uani 1 1 d . . . . .
H31A H -0.090827 0.822485 1.037522 0.047 Uiso 1 1 calc R U . . .
C312 C -0.0190(8) 0.7734(4) 0.9468(5) 0.0271(19) Uani 1 1 d . . . . .
C401 C 0.5122(12) 0.4639(6) 0.6250(8) 0.065(3) Uani 1 1 d . . . . .
H40A H 0.472909 0.419541 0.614851 0.097 Uiso 1 1 calc R U . . .
H40B H 0.481098 0.486354 0.672831 0.097 Uiso 1 1 calc R U . . .
H40C H 0.600878 0.457895 0.638796 0.097 Uiso 1 1 calc R U . . .
O201 O 0.7426(8) 0.6867(5) 1.1606(7) 0.106(4) Uani 1 1 d . . . . .
O202 O -0.2925(9) 0.5718(5) 0.9983(7) 0.088(3) Uani 1 1 d . . . . .
O401 O 0.4868(9) 0.5025(6) 0.5536(8) 0.099(4) Uani 1 1 d D . . . .
C313 C -0.3006(11) 0.8782(6) 0.9627(9) 0.061(3) Uani 1 1 d . . . . .
H31B H -0.365204 0.898532 0.922709 0.074 Uiso 0.5 1 d R U P G 1
H31C H -0.284154 0.882731 1.024449 0.074 Uiso 0.5 1 d R U P H 2
O101 O 0.4734(16) 0.9617(9) 0.8105(11) 0.053(5) Uiso 0.5 1 d . . P I 1
O102 O 0.005(2) 0.7352(12) 1.3552(14) 0.066(7) Uiso 0.5 1 d . . P J 1
O301 O 0.3941(12) 0.5478(7) 0.8060(10) 0.101(4) Uani 0.8 1 d . . P K 1
O302 O -0.3048(10) 0.8874(6) 1.0358(7) 0.078(3) Uani 0.8 1 d . . P L 1
O10A O 0.4230(19) 0.9716(11) 0.7987(13) 0.070(6) Uiso 0.5 1 d . . P I 2
O10B O -0.029(2) 0.7480(13) 1.3449(15) 0.075(8) Uiso 0.5 1 d . . P J 2
O30A O 0.314(3) 0.5383(17) 0.694(2) 0.045(8) Uiso 0.2 1 d . . P K 2
O30B O -0.383(4) 0.905(2) 0.937(3) 0.060(10) Uiso 0.2 1 d . . P L 2
O1W O 0.027(3) 0.0412(17) 0.544(2) 0.080(10) Uiso 0.25 1 d . . P . .
H1WA H -0.014810 0.042059 0.493834 0.120 Uiso 0.25 1 d R U P . .
H1WB H 0.103310 0.043579 0.540314 0.120 Uiso 0.25 1 d R U P . .
H50A H 0.49(3) 0.512(12) 0.494(5) 0.09(7) Uiso 1 1 d 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
Ir01 C212 2.044(10) . ?
Ir01 C312 2.062(9) . ?
Ir01 C112 2.073(8) . ?
Ir01 N101 2.097(8) . ?
Ir01 N301 2.099(7) . ?
Ir01 N201 2.113(8) . ?
N101 C101 1.376(10) . ?
N101 C106 1.380(10) . ?
N301 C301 1.362(11) . ?
N301 C306 1.373(11) . ?
N201 C201 1.352(11) . ?
N201 C206 1.386(11) . ?
C101 C102 1.370(13) . ?
C101 H10A 0.9400 . ?
C102 C104 1.377(13) . ?
C102 C103 1.499(13) . ?
C103 O10A 1.17(2) . ?
C103 O101 1.29(2) . ?
C103 H10G 0.9597 . ?
C103 H10B 0.9598 . ?
C104 C105 1.364(13) . ?
C104 H10C 0.9400 . ?
C105 C106 1.372(12) . ?
C105 H10D 0.9400 . ?
C106 C107 1.479(12) . ?
C107 C112 1.399(12) . ?
C107 C108 1.402(12) . ?
C108 C109 1.383(13) . ?
C108 H10E 0.9400 . ?
C109 C110 1.374(14) . ?
C109 H10F 0.9400 . ?
C110 C111 1.398(12) . ?
C110 C113 1.487(14) . ?
C111 C112 1.366(11) . ?
C111 H11A 0.9400 . ?
C113 O10B 1.14(3) . ?
C113 O102 1.21(3) . ?
C113 H11C 0.9599 . ?
C113 H11B 0.9598 . ?
C201 C202 1.386(13) . ?
C201 H20A 0.9400 . ?
C202 C204 1.382(15) . ?
C202 C203 1.487(15) . ?
C203 O201 1.212(13) . ?
C203 H20B 0.9400 . ?
C204 C205 1.349(16) . ?
C204 H20C 0.9400 . ?
C205 C206 1.403(13) . ?
C205 H20D 0.9400 . ?
C206 C207 1.466(13) . ?
C207 C208 1.396(13) . ?
C207 C212 1.402(13) . ?
C208 C209 1.373(15) . ?
C208 H20E 0.9400 . ?
C209 C210 1.376(15) . ?
C209 H20F 0.9400 . ?
C210 C211 1.381(13) . ?
C210 C213 1.490(16) . ?
C211 C212 1.359(13) . ?
C211 H21A 0.9400 . ?
C213 O202 1.207(14) . ?
C213 H21B 0.9400 . ?
C301 C302 1.385(12) . ?
C301 H30A 0.9400 . ?
C302 C304 1.390(14) . ?
C302 C303 1.451(14) . ?
C303 O30A 1.17(3) . ?
C303 O301 1.190(16) . ?
C303 H30F 0.9600 . ?
C303 H30G 0.9599 . ?
C304 C305 1.367(13) . ?
C304 H30B 0.9400 . ?
C305 C306 1.395(12) . ?
C305 H30C 0.9400 . ?
C306 C307 1.453(12) . ?
C307 C308 1.387(13) . ?
C307 C312 1.425(12) . ?
C308 C309 1.382(14) . ?
C308 H30D 0.9400 . ?
C309 C310 1.387(14) . ?
C309 H30E 0.9400 . ?
C310 C311 1.397(13) . ?
C310 C313 1.463(14) . ?
C311 C312 1.335(11) . ?
C311 H31A 0.9400 . ?
C401 O401 1.342(15) . ?
C401 H40A 0.9700 . ?
C401 H40B 0.9700 . ?
C401 H40C 0.9700 . ?
O401 O401 1.74(2) 3_666 ?
O401 H50A 0.97(2) . ?
C313 O30B 1.07(4) . ?
C313 O302 1.164(14) . ?
C313 H31B 0.9599 . ?
C313 H31C 0.9600 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8500 . ?

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
C212 Ir01 C312 95.6(3) . . ?
C212 Ir01 C112 95.9(3) . . ?
C312 Ir01 C112 93.7(3) . . ?
C212 Ir01 N101 172.4(3) . . ?
C312 Ir01 N101 90.6(3) . . ?
C112 Ir01 N101 79.2(3) . . ?
C212 Ir01 N301 89.1(3) . . ?
C312 Ir01 N301 80.5(3) . . ?
C112 Ir01 N301 172.7(3) . . ?
N101 Ir01 N301 96.3(3) . . ?
C212 Ir01 N201 79.6(3) . . ?
C312 Ir01 N201 173.6(3) . . ?
C112 Ir01 N201 91.0(3) . . ?
N101 Ir01 N201 94.6(3) . . ?
N301 Ir01 N201 95.1(3) . . ?
C101 N101 C106 117.9(8) . . ?
C101 N101 Ir01 125.9(6) . . ?
C106 N101 Ir01 116.2(6) . . ?
C301 N301 C306 119.3(8) . . ?
C301 N301 Ir01 126.6(6) . . ?
C306 N301 Ir01 114.0(6) . . ?
C201 N201 C206 119.4(8) . . ?
C201 N201 Ir01 126.0(7) . . ?
C206 N201 Ir01 114.7(6) . . ?
C102 C101 N101 121.6(9) . . ?
C102 C101 H10A 119.2 . . ?
N101 C101 H10A 119.2 . . ?
C101 C102 C104 119.6(9) . . ?
C101 C102 C103 119.7(9) . . ?
C104 C102 C103 120.6(9) . . ?
O10A C103 C102 119.9(14) . . ?
O101 C103 C102 119.5(12) . . ?
O101 C103 H10G 120.9 . . ?
C102 C103 H10G 119.6 . . ?
O10A C103 H10B 121.0 . . ?
C102 C103 H10B 119.1 . . ?
C105 C104 C102 119.6(9) . . ?
C105 C104 H10C 120.2 . . ?
C102 C104 H10C 120.2 . . ?
C104 C105 C106 120.5(9) . . ?
C104 C105 H10D 119.8 . . ?
C106 C105 H10D 119.8 . . ?
C105 C106 N101 120.8(8) . . ?
C105 C106 C107 126.5(8) . . ?
N101 C106 C107 112.6(8) . . ?
C112 C107 C108 122.0(9) . . ?
C112 C107 C106 117.6(8) . . ?
C108 C107 C106 120.2(9) . . ?
C109 C108 C107 118.9(9) . . ?
C109 C108 H10E 120.6 . . ?
C107 C108 H10E 120.6 . . ?
C110 C109 C108 119.4(9) . . ?
C110 C109 H10F 120.3 . . ?
C108 C109 H10F 120.3 . . ?
C109 C110 C111 121.1(9) . . ?
C109 C110 C113 116.9(9) . . ?
C111 C110 C113 122.0(10) . . ?
C112 C111 C110 121.1(9) . . ?
C112 C111 H11A 119.5 . . ?
C110 C111 H11A 119.5 . . ?
C111 C112 C107 117.5(8) . . ?
C111 C112 Ir01 128.9(7) . . ?
C107 C112 Ir01 113.4(6) . . ?
O10B C113 C110 124.3(17) . . ?
O102 C113 C110 122.8(14) . . ?
O102 C113 H11C 112.3 . . ?
C110 C113 H11C 118.3 . . ?
O10B C113 H11B 114.2 . . ?
C110 C113 H11B 118.3 . . ?
N201 C201 C202 122.0(10) . . ?
N201 C201 H20A 119.0 . . ?
C202 C201 H20A 119.0 . . ?
C204 C202 C201 117.9(10) . . ?
C204 C202 C203 123.6(11) . . ?
C201 C202 C203 118.4(10) . . ?
O201 C203 C202 122.9(14) . . ?
O201 C203 H20B 118.6 . . ?
C202 C203 H20B 118.6 . . ?
C205 C204 C202 121.6(11) . . ?
C205 C204 H20C 119.2 . . ?
C202 C204 H20C 119.2 . . ?
C204 C205 C206 119.6(11) . . ?
C204 C205 H20D 120.2 . . ?
C206 C205 H20D 120.2 . . ?
N201 C206 C205 119.4(10) . . ?
N201 C206 C207 114.0(8) . . ?
C205 C206 C207 126.6(10) . . ?
C208 C207 C212 120.2(10) . . ?
C208 C207 C206 122.9(10) . . ?
C212 C207 C206 116.8(8) . . ?
C209 C208 C207 120.4(11) . . ?
C209 C208 H20E 119.8 . . ?
C207 C208 H20E 119.8 . . ?
C208 C209 C210 119.8(10) . . ?
C208 C209 H20F 120.1 . . ?
C210 C209 H20F 120.1 . . ?
C209 C210 C211 119.0(11) . . ?
C209 C210 C213 119.1(10) . . ?
C211 C210 C213 121.9(11) . . ?
C212 C211 C210 123.4(10) . . ?
C212 C211 H21A 118.3 . . ?
C210 C211 H21A 118.3 . . ?
C211 C212 C207 117.2(9) . . ?
C211 C212 Ir01 127.9(7) . . ?
C207 C212 Ir01 114.8(7) . . ?
O202 C213 C210 122.9(12) . . ?
O202 C213 H21B 118.5 . . ?
C210 C213 H21B 118.5 . . ?
N301 C301 C302 122.0(9) . . ?
N301 C301 H30A 119.0 . . ?
C302 C301 H30A 119.0 . . ?
C301 C302 C304 118.8(9) . . ?
C301 C302 C303 121.4(11) . . ?
C304 C302 C303 119.8(10) . . ?
O30A C303 C302 132(2) . . ?
O301 C303 C302 124.3(13) . . ?
O301 C303 H30F 116.5 . . ?
C302 C303 H30F 119.2 . . ?
O30A C303 H30G 113.2 . . ?
C302 C303 H30G 115.1 . . ?
C305 C304 C302 119.4(9) . . ?
C305 C304 H30B 120.3 . . ?
C302 C304 H30B 120.3 . . ?
C304 C305 C306 120.9(9) . . ?
C304 C305 H30C 119.5 . . ?
C306 C305 H30C 119.5 . . ?
N301 C306 C305 119.6(9) . . ?
N301 C306 C307 116.0(8) . . ?
C305 C306 C307 124.4(8) . . ?
C308 C307 C312 120.5(8) . . ?
C308 C307 C306 123.2(9) . . ?
C312 C307 C306 116.3(8) . . ?
C309 C308 C307 120.0(9) . . ?
C309 C308 H30D 120.0 . . ?
C307 C308 H30D 120.0 . . ?
C308 C309 C310 119.1(10) . . ?
C308 C309 H30E 120.4 . . ?
C310 C309 H30E 120.4 . . ?
C309 C310 C311 119.5(9) . . ?
C309 C310 C313 118.6(10) . . ?
C311 C310 C313 121.8(10) . . ?
C312 C311 C310 122.7(9) . . ?
C312 C311 H31A 118.7 . . ?
C310 C311 H31A 118.7 . . ?
C311 C312 C307 117.7(8) . . ?
C311 C312 Ir01 129.4(7) . . ?
C307 C312 Ir01 112.9(6) . . ?
O401 C401 H40A 109.5 . . ?
O401 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
O401 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C401 O401 O401 136.4(13) . 3_666 ?
C401 O401 H50A 151(10) . . ?
O401 O401 H50A 15(10) 3_666 . ?
O30B C313 C310 135(3) . . ?
O302 C313 C310 126.0(13) . . ?
O302 C313 H31B 116.4 . . ?
C310 C313 H31B 117.5 . . ?
O30B C313 H31C 111.2 . . ?
C310 C313 H31C 113.4 . . ?
H1WA O1W H1WB 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
C106 N101 C101 C102 -0.9(13) . . . . ?
Ir01 N101 C101 C102 -178.0(7) . . . . ?
N101 C101 C102 C104 1.8(14) . . . . ?
N101 C101 C102 C103 177.6(8) . . . . ?
C101 C102 C103 O10A 169.4(15) . . . . ?
C104 C102 C103 O10A -15(2) . . . . ?
C101 C102 C103 O101 -159.4(13) . . . . ?
C104 C102 C103 O101 16.4(18) . . . . ?
C101 C102 C104 C105 -1.5(15) . . . . ?
C103 C102 C104 C105 -177.3(9) . . . . ?
C102 C104 C105 C106 0.4(15) . . . . ?
C104 C105 C106 N101 0.5(15) . . . . ?
C104 C105 C106 C107 -176.6(9) . . . . ?
C101 N101 C106 C105 -0.2(13) . . . . ?
Ir01 N101 C106 C105 177.1(7) . . . . ?
C101 N101 C106 C107 177.3(7) . . . . ?
Ir01 N101 C106 C107 -5.4(9) . . . . ?
C105 C106 C107 C112 175.3(9) . . . . ?
N101 C106 C107 C112 -2.0(12) . . . . ?
C105 C106 C107 C108 -0.7(15) . . . . ?
N101 C106 C107 C108 -178.0(9) . . . . ?
C112 C107 C108 C109 1.2(16) . . . . ?
C106 C107 C108 C109 177.0(9) . . . . ?
C107 C108 C109 C110 -1.3(17) . . . . ?
C108 C109 C110 C111 0.7(17) . . . . ?
C108 C109 C110 C113 178.5(10) . . . . ?
C109 C110 C111 C112 -0.1(15) . . . . ?
C113 C110 C111 C112 -177.7(9) . . . . ?
C110 C111 C112 C107 0.0(13) . . . . ?
C110 C111 C112 Ir01 174.3(7) . . . . ?
C108 C107 C112 C111 -0.6(14) . . . . ?
C106 C107 C112 C111 -176.5(8) . . . . ?
C108 C107 C112 Ir01 -175.7(8) . . . . ?
C106 C107 C112 Ir01 8.4(10) . . . . ?
C109 C110 C113 O10B 174(2) . . . . ?
C111 C110 C113 O10B -9(3) . . . . ?
C109 C110 C113 O102 -160.0(18) . . . . ?
C111 C110 C113 O102 18(2) . . . . ?
C206 N201 C201 C202 -4.3(13) . . . . ?
Ir01 N201 C201 C202 175.6(7) . . . . ?
N201 C201 C202 C204 2.2(15) . . . . ?
N201 C201 C202 C203 -176.5(9) . . . . ?
C204 C202 C203 O201 -8.7(19) . . . . ?
C201 C202 C203 O201 169.9(12) . . . . ?
C201 C202 C204 C205 0.3(17) . . . . ?
C203 C202 C204 C205 178.9(11) . . . . ?
C202 C204 C205 C206 -0.7(18) . . . . ?
C201 N201 C206 C205 3.8(13) . . . . ?
Ir01 N201 C206 C205 -176.1(7) . . . . ?
C201 N201 C206 C207 -177.4(8) . . . . ?
Ir01 N201 C206 C207 2.7(10) . . . . ?
C204 C205 C206 N201 -1.3(16) . . . . ?
C204 C205 C206 C207 -180.0(10) . . . . ?
N201 C206 C207 C208 178.0(9) . . . . ?
C205 C206 C207 C208 -3.3(15) . . . . ?
N201 C206 C207 C212 0.0(12) . . . . ?
C205 C206 C207 C212 178.7(9) . . . . ?
C212 C207 C208 C209 0.9(14) . . . . ?
C206 C207 C208 C209 -177.0(9) . . . . ?
C207 C208 C209 C210 0.6(15) . . . . ?
C208 C209 C210 C211 -1.1(15) . . . . ?
C208 C209 C210 C213 177.0(9) . . . . ?
C209 C210 C211 C212 0.2(15) . . . . ?
C213 C210 C211 C212 -177.9(9) . . . . ?
C210 C211 C212 C207 1.3(13) . . . . ?
C210 C211 C212 Ir01 -179.8(7) . . . . ?
C208 C207 C212 C211 -1.8(13) . . . . ?
C206 C207 C212 C211 176.2(8) . . . . ?
C208 C207 C212 Ir01 179.1(7) . . . . ?
C206 C207 C212 Ir01 -2.8(10) . . . . ?
C209 C210 C213 O202 -171.0(11) . . . . ?
C211 C210 C213 O202 7.0(17) . . . . ?
C306 N301 C301 C302 -0.4(13) . . . . ?
Ir01 N301 C301 C302 175.6(7) . . . . ?
N301 C301 C302 C304 -1.1(14) . . . . ?
N301 C301 C302 C303 -179.6(9) . . . . ?
C301 C302 C303 O30A 178(2) . . . . ?
C304 C302 C303 O30A -1(3) . . . . ?
C301 C302 C303 O301 8(2) . . . . ?
C304 C302 C303 O301 -170.9(14) . . . . ?
C301 C302 C304 C305 0.9(15) . . . . ?
C303 C302 C304 C305 179.5(10) . . . . ?
C302 C304 C305 C306 0.6(15) . . . . ?
C301 N301 C306 C305 2.0(13) . . . . ?
Ir01 N301 C306 C305 -174.5(7) . . . . ?
C301 N301 C306 C307 179.2(8) . . . . ?
Ir01 N301 C306 C307 2.7(10) . . . . ?
C304 C305 C306 N301 -2.1(14) . . . . ?
C304 C305 C306 C307 -179.1(9) . . . . ?
N301 C306 C307 C308 175.2(9) . . . . ?
C305 C306 C307 C308 -7.8(15) . . . . ?
N301 C306 C307 C312 -5.5(12) . . . . ?
C305 C306 C307 C312 171.5(8) . . . . ?
C312 C307 C308 C309 -0.9(15) . . . . ?
C306 C307 C308 C309 178.3(9) . . . . ?
C307 C308 C309 C310 -5.2(16) . . . . ?
C308 C309 C310 C311 7.1(15) . . . . ?
C308 C309 C310 C313 -176.3(10) . . . . ?
C309 C310 C311 C312 -2.9(15) . . . . ?
C313 C310 C311 C312 -179.4(9) . . . . ?
C310 C311 C312 C307 -3.2(13) . . . . ?
C310 C311 C312 Ir01 177.2(7) . . . . ?
C308 C307 C312 C311 5.1(13) . . . . ?
C306 C307 C312 C311 -174.2(8) . . . . ?
C308 C307 C312 Ir01 -175.2(7) . . . . ?
C306 C307 C312 Ir01 5.5(10) . . . . ?
C309 C310 C313 O30B -1(4) . . . . ?
C311 C310 C313 O30B 175(3) . . . . ?
C309 C310 C313 O302 171.6(14) . . . . ?
C311 C310 C313 O302 -12(2) . . . . ?

_refine_diff_density_max         0.888
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.176



####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2381218'
loop_
_audit_author_name
_audit_author_address
'Shi Zhuolin'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2025-01-29 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         ?
_chemical_formula_sum            'C53 H65 Ir N11 O0.50'
_chemical_formula_weight         1056.36

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'
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'

_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                   12.2886(5)
_cell_length_b                   12.4886(4)
_cell_length_c                   17.6838(13)
_cell_angle_alpha                91.673(4)
_cell_angle_beta                 108.584(4)
_cell_angle_gamma                91.691(3)
_cell_volume                     2569.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.431
_cell_measurement_theta_max      26.559

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1082
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97416
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9035
_reflns_number_gt                8274
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9035
_refine_ls_number_parameters     642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.002
_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
O100 O 0.2999(15) 0.9254(12) 0.0740(10) 0.152(5) Uiso 0.5 1 d . . P . .
C103 C 0.4624(16) 0.9498(15) 0.1660(11) 0.123(6) Uiso 0.5 1 d . . P . .
H10G H 0.504897 1.016638 0.183707 0.185 Uiso 0.5 1 calc R U P . .
H10H H 0.444572 0.918664 0.209822 0.185 Uiso 0.5 1 calc R U P . .
H10I H 0.507777 0.901764 0.146383 0.185 Uiso 0.5 1 calc R U P . .
C102 C 0.383(2) 0.9640(18) 0.1181(15) 0.150(7) Uiso 0.5 1 d . . P . .
H10N H 0.412750 1.002558 0.081796 0.180 Uiso 0.5 1 calc R U P . .
H10O H 0.350989 1.019072 0.143786 0.180 Uiso 0.5 1 calc R U P . .
C101 C 0.211(2) 0.958(2) 0.0242(15) 0.170(9) Uiso 0.5 1 d . . P . .
H10J H 0.177381 1.007763 0.052557 0.204 Uiso 0.5 1 calc R U P . .
H10M H 0.235950 0.999401 -0.013492 0.204 Uiso 0.5 1 calc R U P . .
C100 C 0.1320(19) 0.8928(19) -0.0161(13) 0.150(8) Uiso 0.5 1 d . . P . .
H10A H 0.071101 0.931563 -0.051112 0.225 Uiso 0.5 1 calc R U P . .
H10K H 0.161787 0.844398 -0.047094 0.225 Uiso 0.5 1 calc R U P . .
H10L H 0.102842 0.852813 0.019380 0.225 Uiso 0.5 1 calc R U P . .
Ir1 Ir 0.66299(2) 0.27882(2) 0.39602(2) 0.03402(7) Uani 1 1 d . . . . .
N1 N 1.0813(4) 0.1285(4) 0.7590(3) 0.0750(13) Uani 1 1 d . . . . .
N5 N 0.6842(3) 0.1168(3) 0.4299(2) 0.0429(8) Uani 1 1 d . . . . .
N6 N 0.6643(3) 0.3337(2) 0.51181(19) 0.0369(7) Uani 1 1 d . . . . .
N7 N 0.8419(3) 0.3190(3) 0.4266(2) 0.0389(7) Uani 1 1 d . . . . .
N8 N 0.2016(4) 0.2965(5) 0.1526(3) 0.0905(17) Uani 1 1 d . . . . .
H8D H 0.256169 0.270599 0.137944 0.109 Uiso 1 1 calc R U . . .
N9 N 0.3916(3) 0.5845(4) 0.1720(2) 0.0581(10) Uani 1 1 d . . . . .
H9A H 0.356923 0.539228 0.193041 0.070 Uiso 1 1 calc R U . . .
N10 N 0.4650(4) 0.3325(4) 0.0478(3) 0.0765(13) Uani 1 1 d . . . . .
H10B H 0.487631 0.391200 0.075868 0.092 Uiso 1 1 calc R U . . .
N11 N 0.2477(4) 0.4426(4) 0.0375(3) 0.0702(12) Uani 1 1 d . . . . .
C1 C 1.0676(9) 0.1773(9) 0.8328(6) 0.064(3) Uani 0.5 1 d . . P A 1
H1A H 1.098931 0.250515 0.842248 0.077 Uiso 0.5 1 calc R U P A 1
H1B H 1.105090 0.136110 0.878938 0.077 Uiso 0.5 1 calc R U P A 1
C2 C 1.1955(10) 0.1726(15) 0.7575(9) 0.112(5) Uani 0.6 1 d . . P A 1
H2A H 1.250200 0.174789 0.811082 0.135 Uiso 0.6 1 calc R U P A 1
H2B H 1.224246 0.126286 0.723872 0.135 Uiso 0.6 1 calc R U P A 1
C3 C 1.0793(11) 0.0111(9) 0.7638(8) 0.073(3) Uani 0.5 1 d . . P A 1
H3A H 1.018516 -0.012364 0.784290 0.087 Uiso 0.5 1 calc R U P A 1
H3B H 1.151881 -0.011148 0.799734 0.087 Uiso 0.5 1 calc R U P A 1
C1' C 1.0132(11) 0.0829(13) 0.8009(8) 0.092(4) Uani 0.5 1 d . . P A 2
H1'A H 1.061313 0.059346 0.852078 0.110 Uiso 0.5 1 calc R U P A 2
H1'B H 0.968544 0.021368 0.770714 0.110 Uiso 0.5 1 calc R U P A 2
C2' C 1.1367(14) 0.2190(13) 0.7891(10) 0.081(4) Uani 0.4 1 d . . P A 2
H2'A H 1.201081 0.204581 0.835837 0.097 Uiso 0.4 1 calc R U P A 2
H2'C H 1.085891 0.264799 0.806277 0.097 Uiso 0.4 1 calc R U P A 2
C3' C 1.1394(11) 0.0498(12) 0.7296(9) 0.094(4) Uani 0.5 1 d . . P A 2
H3'A H 1.194916 0.017940 0.774358 0.113 Uiso 0.5 1 calc R U P A 2
H3'C H 1.181394 0.084170 0.698240 0.113 Uiso 0.5 1 calc R U P A 2
C4 C 1.0577(6) -0.0410(5) 0.6769(4) 0.092(2) Uani 1 1 d . . . . .
H4A H 1.116246 -0.015905 0.654777 0.110 Uiso 1 1 calc R U . A 1
H4B H 1.058268 -0.118623 0.678217 0.110 Uiso 1 1 calc R U . A 1
N2 N 0.9435(13) -0.0057(13) 0.6294(9) 0.064(3) Uani 0.5 1 d . . P A 1
H2C H 0.907625 0.044982 0.643795 0.076 Uiso 0.5 1 calc R U P A 1
N2' N 0.9757(14) 0.0120(14) 0.6079(10) 0.069(4) Uani 0.5 1 d . . P A 2
H2'B H 0.973909 0.079868 0.600744 0.083 Uiso 0.5 1 calc R U P A 2
C6 C 0.9011(5) -0.0679(4) 0.5559(3) 0.0767(15) Uani 1 1 d . . . . .
H6A H 0.889398 -0.142081 0.567252 0.092 Uiso 1 1 calc R U . A 1
H6B H 0.957652 -0.065139 0.528237 0.092 Uiso 1 1 calc R U . A 1
C7 C 0.7909(5) -0.0274(4) 0.5036(3) 0.0584(12) Uani 1 1 d . . . . .
C8 C 0.7844(4) 0.0736(3) 0.4733(3) 0.0495(10) Uani 1 1 d . . . . .
H8E H 0.852272 0.114569 0.483002 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6895(5) -0.0893(4) 0.4857(4) 0.0780(16) Uani 1 1 d . . . . .
H9B H 0.690443 -0.158243 0.504403 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5873(5) -0.0485(4) 0.4401(4) 0.0777(16) Uani 1 1 d . . . . .
H10C H 0.519868 -0.090724 0.427197 0.093 Uiso 1 1 calc R U . . .
C11 C 0.5842(4) 0.0571(3) 0.4126(3) 0.0512(10) Uani 1 1 d . . . . .
C12 C 0.4832(4) 0.1109(3) 0.3695(3) 0.0495(10) Uani 1 1 d . . . . .
C13 C 0.4987(3) 0.2205(3) 0.3564(2) 0.0402(8) Uani 1 1 d . . . . .
C14 C 0.3750(4) 0.0608(4) 0.3415(3) 0.0709(14) Uani 1 1 d . . . . .
H14A H 0.365972 -0.010999 0.351746 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3988(3) 0.2729(3) 0.3131(2) 0.0453(9) Uani 1 1 d . . . . .
H15D H 0.405855 0.345439 0.304380 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2790(4) 0.1159(5) 0.2982(3) 0.0722(15) Uani 1 1 d . . . . .
H16A H 0.207145 0.080674 0.279607 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2907(4) 0.2223(4) 0.2830(3) 0.0527(11) Uani 1 1 d . . . . .
C18 C 0.1912(4) 0.2784(4) 0.2322(3) 0.0646(13) Uani 1 1 d . . . . .
H18B H 0.202285 0.349443 0.256468 0.078 Uiso 1 1 d R U . . .
H18A H 0.116655 0.255403 0.233648 0.078 Uiso 1 1 d R U . . .
C19 C 0.1156(5) 0.3597(6) 0.1014(4) 0.094(2) Uani 1 1 d . . . . .
H19B H 0.129596 0.429186 0.128162 0.112 Uiso 1 1 d R U . . .
H19A H 0.037556 0.340456 0.097042 0.112 Uiso 1 1 d R U . . .
C20 C 0.1412(5) 0.3799(6) 0.0260(3) 0.0792(17) Uani 1 1 d . . . . .
H20A H 0.145726 0.311532 -0.000125 0.095 Uiso 1 1 calc R U . . .
H20B H 0.078058 0.417261 -0.009421 0.095 Uiso 1 1 calc R U . . .
C21 C 1.1839(6) 0.2817(7) 0.7266(4) 0.119(3) Uani 1 1 d . . . . .
H21A H 1.258955 0.315814 0.734730 0.142 Uiso 1 1 calc R U . A 1
H21B H 1.142431 0.325560 0.753487 0.142 Uiso 1 1 calc R U . A 1
N4 N 1.1172(10) 0.2676(10) 0.6375(7) 0.072(3) Uani 0.5 1 d . . P A 1
H4C H 1.087512 0.207966 0.613014 0.087 Uiso 0.5 1 calc R U P A 1
N4' N 1.0789(9) 0.3083(11) 0.6584(6) 0.076(3) Uani 0.5 1 d . . P A 2
H4'A H 1.009267 0.289653 0.654397 0.091 Uiso 0.5 1 calc R U P A 2
C23 C 1.1121(4) 0.3686(4) 0.6017(3) 0.0665(13) Uani 1 1 d . . . . .
H23A H 1.188347 0.391860 0.602119 0.080 Uiso 1 1 calc R U . A 1
H23B H 1.085193 0.421498 0.632048 0.080 Uiso 1 1 calc R U . A 1
C24 C 1.0321(4) 0.3600(4) 0.5170(3) 0.0506(10) Uani 1 1 d . . . . .
C25 C 0.9161(3) 0.3371(3) 0.5009(3) 0.0455(9) Uani 1 1 d . . . . .
H25A H 0.887622 0.333970 0.543681 0.055 Uiso 1 1 calc R U . . .
C26 C 1.0715(4) 0.3692(4) 0.4529(3) 0.0582(12) Uani 1 1 d . . . . .
H26A H 1.148584 0.386960 0.461061 0.070 Uiso 1 1 calc R U . . .
C27 C 0.9963(4) 0.3521(4) 0.3764(3) 0.0590(12) Uani 1 1 d . . . . .
H27A H 1.022937 0.359144 0.333050 0.071 Uiso 1 1 calc R U . . .
C28 C 0.8817(3) 0.3247(3) 0.3634(3) 0.0453(9) Uani 1 1 d . . . . .
C29 C 0.7948(4) 0.2965(3) 0.2862(3) 0.0474(9) Uani 1 1 d . . . . .
C30 C 0.6859(3) 0.2621(3) 0.2880(2) 0.0413(9) Uani 1 1 d . . . . .
C31 C 0.8183(5) 0.3046(5) 0.2147(3) 0.0677(14) Uani 1 1 d . . . . .
H31A H 0.891822 0.325372 0.215109 0.081 Uiso 1 1 calc R U . . .
C32 C 0.6036(4) 0.2355(3) 0.2141(3) 0.0503(10) Uani 1 1 d . . . . .
H32A H 0.531948 0.208142 0.213163 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7313(5) 0.2815(5) 0.1420(3) 0.0768(16) Uani 1 1 d . . . . .
H33A H 0.746100 0.288725 0.093964 0.092 Uiso 1 1 calc R U . . .
C34 C 0.6243(5) 0.2480(4) 0.1423(3) 0.0586(12) Uani 1 1 d . . . . .
C35 C 0.5278(5) 0.2346(5) 0.0645(3) 0.0715(14) Uani 1 1 d . . . . .
H35A H 0.558720 0.217683 0.021666 0.086 Uiso 1 1 calc R U . . .
H35B H 0.476159 0.175700 0.067233 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3602(5) 0.3225(5) -0.0205(3) 0.0779(16) Uani 1 1 d . . . . .
H36A H 0.312169 0.262856 -0.013821 0.093 Uiso 1 1 calc R U . . .
H36B H 0.379472 0.308257 -0.068815 0.093 Uiso 1 1 calc R U . . .
C37 C 0.9287(7) 0.1733(7) 0.8138(4) 0.110(3) Uani 1 1 d . . . . .
H37A H 0.894886 0.103500 0.791707 0.131 Uiso 1 1 calc R U . A 1
H37B H 0.908577 0.190207 0.861430 0.131 Uiso 1 1 calc R U . A 1
N3 N 0.8907(8) 0.2591(8) 0.7529(5) 0.060(2) Uani 0.5 1 d . . P A 1
H3C H 0.934209 0.301618 0.736625 0.072 Uiso 0.5 1 calc R U P A 1
N3' N 0.8495(9) 0.1907(11) 0.7286(5) 0.079(3) Uani 0.5 1 d . . P A 2
H3'B H 0.859650 0.162578 0.686481 0.095 Uiso 0.5 1 calc R U P A 2
C39 C 0.7624(5) 0.2547(4) 0.7269(3) 0.0633(12) Uani 1 1 d . . . . .
H39A H 0.735972 0.283350 0.769282 0.076 Uiso 1 1 calc R U . A 1
H39B H 0.733117 0.181152 0.714326 0.076 Uiso 1 1 calc R U . A 1
C40 C 0.7203(4) 0.3208(4) 0.6540(3) 0.0473(10) Uani 1 1 d . . . . .
C41 C 0.6943(3) 0.2761(3) 0.5787(2) 0.0430(9) Uani 1 1 d . . . . .
H41A H 0.697423 0.202118 0.572969 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7124(4) 0.4314(4) 0.6617(3) 0.0534(11) Uani 1 1 d . . . . .
H42A H 0.729630 0.464543 0.712178 0.064 Uiso 1 1 calc R U . . .
C43 C 0.6791(4) 0.4920(3) 0.5946(3) 0.0468(9) Uani 1 1 d . . . . .
H43A H 0.672396 0.565599 0.599533 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6556(3) 0.4414(3) 0.5189(2) 0.0372(8) Uani 1 1 d . . . . .
C45 C 0.6242(3) 0.4962(3) 0.4430(2) 0.0367(8) Uani 1 1 d . . . . .
C46 C 0.6216(3) 0.4332(3) 0.3757(2) 0.0357(8) Uani 1 1 d . . . . .
C47 C 0.5959(3) 0.6042(3) 0.4383(3) 0.0444(9) Uani 1 1 d . . . . .
H47A H 0.601882 0.645040 0.484429 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5871(3) 0.4846(3) 0.3027(2) 0.0431(9) Uani 1 1 d . . . . .
H48A H 0.587294 0.446506 0.256740 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5589(3) 0.6494(3) 0.3645(3) 0.0483(10) Uani 1 1 d . . . . .
H49A H 0.537989 0.720482 0.360589 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5530(4) 0.5888(3) 0.2961(3) 0.0465(10) Uani 1 1 d . . . . .
C51 C 0.5035(4) 0.6327(4) 0.2139(3) 0.0580(11) Uani 1 1 d . . . . .
H51A H 0.497559 0.709653 0.218833 0.070 Uiso 1 1 calc R U . . .
H51B H 0.554891 0.619005 0.183251 0.070 Uiso 1 1 calc R U . . .
C52 C 0.3426(4) 0.6197(4) 0.0905(3) 0.0666(13) Uani 1 1 d . . . . .
H52A H 0.396078 0.607932 0.061169 0.080 Uiso 1 1 calc R U . . .
H52B H 0.329183 0.695851 0.091502 0.080 Uiso 1 1 calc R U . . .
C53 C 0.2306(5) 0.5581(5) 0.0492(3) 0.0725(15) Uani 1 1 d . . . . .
H53A H 0.179622 0.565964 0.080956 0.087 Uiso 1 1 calc R U . . .
H53B H 0.194029 0.588102 -0.002257 0.087 Uiso 1 1 calc R U . . .
C54 C 0.2964(5) 0.4232(5) -0.0277(3) 0.0731(16) Uani 1 1 d . . . . .
H54A H 0.234493 0.420004 -0.078235 0.088 Uiso 1 1 calc R U . . .
H54B H 0.347952 0.483200 -0.028434 0.088 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
O100 C102 1.15(2) . ?
O100 C101 1.25(2) . ?
C103 C102 1.09(2) . ?
C101 C100 1.27(3) . ?
Ir1 C46 2.022(4) . ?
Ir1 C13 2.020(4) . ?
Ir1 C30 2.024(4) . ?
Ir1 N5 2.127(3) . ?
Ir1 N7 2.130(3) . ?
Ir1 N6 2.135(3) . ?
N1 C2' 1.309(16) . ?
N1 C3' 1.412(15) . ?
N1 C1' 1.402(15) . ?
N1 C3 1.470(13) . ?
N1 C1 1.484(12) . ?
N1 C2 1.500(13) . ?
N5 C11 1.362(5) . ?
N5 C8 1.362(5) . ?
N6 C41 1.356(5) . ?
N6 C44 1.358(5) . ?
N7 C25 1.348(5) . ?
N7 C28 1.357(5) . ?
N8 C19 1.428(8) . ?
N8 C18 1.478(7) . ?
N9 C51 1.441(6) . ?
N9 C52 1.461(6) . ?
N10 C36 1.457(7) . ?
N10 C35 1.452(7) . ?
N11 C20 1.459(8) . ?
N11 C54 1.476(8) . ?
N11 C53 1.481(8) . ?
C1 C37 1.630(13) . ?
C2 C21 1.477(18) . ?
C3 C4 1.590(14) . ?
C1' C37 1.615(17) . ?
C2' C21 1.614(19) . ?
C3' C4 1.561(16) . ?
C4 N2 1.475(17) . ?
C4 N2' 1.499(17) . ?
N2 C6 1.431(18) . ?
N2' C6 1.427(19) . ?
C6 C7 1.488(7) . ?
C7 C8 1.380(6) . ?
C7 C9 1.389(8) . ?
C9 C10 1.380(8) . ?
C10 C11 1.415(6) . ?
C11 C12 1.431(6) . ?
C12 C14 1.385(6) . ?
C12 C13 1.412(6) . ?
C13 C15 1.413(6) . ?
C14 C16 1.399(7) . ?
C15 C17 1.387(6) . ?
C16 C17 1.376(7) . ?
C17 C18 1.477(7) . ?
C19 C20 1.492(9) . ?
C21 N4' 1.513(13) . ?
C21 N4 1.529(13) . ?
N4 C23 1.423(13) . ?
N4' C23 1.424(12) . ?
C23 C24 1.505(7) . ?
C24 C25 1.382(6) . ?
C24 C26 1.373(7) . ?
C26 C27 1.381(7) . ?
C27 C28 1.384(6) . ?
C28 C29 1.467(6) . ?
C29 C31 1.389(6) . ?
C29 C30 1.403(6) . ?
C30 C32 1.397(6) . ?
C31 C33 1.401(8) . ?
C32 C34 1.384(6) . ?
C33 C34 1.370(8) . ?
C34 C35 1.505(7) . ?
C36 C54 1.489(9) . ?
C37 N3 1.518(11) . ?
C37 N3' 1.537(11) . ?
N3 C39 1.494(10) . ?
N3' C39 1.348(11) . ?
C39 C40 1.509(6) . ?
C40 C41 1.364(6) . ?
C40 C42 1.393(6) . ?
C42 C43 1.382(6) . ?
C43 C44 1.402(6) . ?
C44 C45 1.469(5) . ?
C45 C47 1.400(5) . ?
C45 C46 1.398(5) . ?
C46 C48 1.406(6) . ?
C47 C49 1.382(6) . ?
C48 C50 1.375(6) . ?
C49 C50 1.389(6) . ?
C50 C51 1.512(6) . ?
C52 C53 1.511(8) . ?

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
C102 O100 C101 136(2) . . ?
C103 C102 O100 146(3) . . ?
C100 C101 O100 121(2) . . ?
C46 Ir1 C13 94.68(15) . . ?
C46 Ir1 C30 90.75(15) . . ?
C13 Ir1 C30 94.13(16) . . ?
C46 Ir1 N5 169.09(13) . . ?
C13 Ir1 N5 78.91(15) . . ?
C30 Ir1 N5 98.46(14) . . ?
C46 Ir1 N7 91.98(13) . . ?
C13 Ir1 N7 170.60(13) . . ?
C30 Ir1 N7 79.14(15) . . ?
N5 Ir1 N7 95.47(13) . . ?
C46 Ir1 N6 79.14(14) . . ?
C13 Ir1 N6 97.30(14) . . ?
C30 Ir1 N6 165.29(14) . . ?
N5 Ir1 N6 92.82(12) . . ?
N7 Ir1 N6 90.45(12) . . ?
C2' N1 C3' 118.5(11) . . ?
C2' N1 C1' 116.3(12) . . ?
C3' N1 C1' 111.7(10) . . ?
C3 N1 C1 109.2(8) . . ?
C3 N1 C2 112.0(9) . . ?
C1 N1 C2 104.6(9) . . ?
C11 N5 C8 119.3(4) . . ?
C11 N5 Ir1 114.3(3) . . ?
C8 N5 Ir1 126.0(3) . . ?
C41 N6 C44 119.0(3) . . ?
C41 N6 Ir1 126.0(3) . . ?
C44 N6 Ir1 113.7(3) . . ?
C25 N7 C28 119.0(3) . . ?
C25 N7 Ir1 126.3(3) . . ?
C28 N7 Ir1 114.7(3) . . ?
C19 N8 C18 115.9(5) . . ?
C51 N9 C52 113.8(4) . . ?
C36 N10 C35 114.1(5) . . ?
C20 N11 C54 112.5(5) . . ?
C20 N11 C53 110.6(5) . . ?
C54 N11 C53 111.7(5) . . ?
N1 C1 C37 103.1(7) . . ?
C21 C2 N1 110.2(10) . . ?
N1 C3 C4 108.7(8) . . ?
N1 C1' C37 107.8(10) . . ?
N1 C2' C21 112.9(13) . . ?
N1 C3' C4 113.5(9) . . ?
N2' C4 C3' 106.7(9) . . ?
N2 C4 C3 104.7(9) . . ?
C6 N2 C4 110.3(11) . . ?
C6 N2' C4 109.2(11) . . ?
N2 C6 C7 111.4(8) . . ?
N2' C6 C7 114.5(8) . . ?
C8 C7 C9 117.5(5) . . ?
C8 C7 C6 121.8(5) . . ?
C9 C7 C6 120.7(5) . . ?
N5 C8 C7 123.7(4) . . ?
C10 C9 C7 119.9(5) . . ?
C9 C10 C11 120.7(5) . . ?
N5 C11 C10 118.9(4) . . ?
N5 C11 C12 115.0(4) . . ?
C10 C11 C12 126.0(4) . . ?
C14 C12 C13 120.4(4) . . ?
C14 C12 C11 123.2(4) . . ?
C13 C12 C11 116.3(4) . . ?
C15 C13 C12 116.0(4) . . ?
C15 C13 Ir1 128.6(3) . . ?
C12 C13 Ir1 115.2(3) . . ?
C12 C14 C16 121.3(5) . . ?
C17 C15 C13 123.8(4) . . ?
C17 C16 C14 120.0(4) . . ?
C16 C17 C15 118.3(4) . . ?
C16 C17 C18 120.0(4) . . ?
C15 C17 C18 121.5(4) . . ?
C17 C18 N8 111.3(4) . . ?
N8 C19 C20 110.7(6) . . ?
N11 C20 C19 114.0(5) . . ?
C2 C21 N4 105.8(9) . . ?
N4' C21 C2' 106.1(8) . . ?
C23 N4 C21 109.2(9) . . ?
C23 N4' C21 110.0(8) . . ?
N4' C23 C24 116.4(6) . . ?
N4 C23 C24 110.1(6) . . ?
C25 C24 C26 117.4(4) . . ?
C25 C24 C23 120.7(4) . . ?
C26 C24 C23 121.8(4) . . ?
N7 C25 C24 123.5(4) . . ?
C27 C26 C24 119.7(4) . . ?
C26 C27 C28 120.8(4) . . ?
N7 C28 C27 119.5(4) . . ?
N7 C28 C29 114.0(3) . . ?
C27 C28 C29 126.4(4) . . ?
C31 C29 C30 121.6(4) . . ?
C31 C29 C28 121.9(4) . . ?
C30 C29 C28 116.6(4) . . ?
C32 C30 C29 116.2(4) . . ?
C32 C30 Ir1 128.3(3) . . ?
C29 C30 Ir1 114.8(3) . . ?
C29 C31 C33 120.0(5) . . ?
C34 C32 C30 122.7(4) . . ?
C34 C33 C31 119.4(4) . . ?
C33 C34 C32 119.9(5) . . ?
C33 C34 C35 119.3(5) . . ?
C32 C34 C35 120.6(5) . . ?
N10 C35 C34 110.1(4) . . ?
N10 C36 C54 110.0(5) . . ?
N3 C37 C1 102.4(7) . . ?
N3' C37 C1' 103.3(8) . . ?
C39 N3 C37 106.0(7) . . ?
C39 N3' C37 112.8(8) . . ?
N3' C39 C40 115.5(5) . . ?
N3 C39 C40 107.7(5) . . ?
C41 C40 C42 117.7(4) . . ?
C41 C40 C39 121.7(4) . . ?
C42 C40 C39 120.5(4) . . ?
N6 C41 C40 123.6(4) . . ?
C43 C42 C40 120.1(4) . . ?
C42 C43 C44 119.4(4) . . ?
N6 C44 C43 120.1(4) . . ?
N6 C44 C45 114.6(3) . . ?
C43 C44 C45 125.2(4) . . ?
C47 C45 C46 122.3(4) . . ?
C47 C45 C44 121.9(3) . . ?
C46 C45 C44 115.8(3) . . ?
C45 C46 C48 115.8(4) . . ?
C45 C46 Ir1 115.6(3) . . ?
C48 C46 Ir1 128.6(3) . . ?
C49 C47 C45 119.3(4) . . ?
C50 C48 C46 122.9(4) . . ?
C50 C49 C47 120.1(4) . . ?
C48 C50 C49 119.5(4) . . ?
C48 C50 C51 119.0(4) . . ?
C49 C50 C51 121.4(4) . . ?
N9 C51 C50 111.6(4) . . ?
N9 C52 C53 109.9(4) . . ?
N11 C53 C52 112.1(5) . . ?
C36 C54 N11 113.5(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
C101 O100 C102 C103 175(4) . . . . ?
C102 O100 C101 C100 -179(3) . . . . ?
C3 N1 C1 C37 -84.2(8) . . . . ?
C2 N1 C1 C37 155.8(8) . . . . ?
C3 N1 C2 C21 161.4(10) . . . . ?
C1 N1 C2 C21 -80.5(11) . . . . ?
C1 N1 C3 C4 163.9(7) . . . . ?
C2 N1 C3 C4 -80.8(10) . . . . ?
C2' N1 C1' C37 52.8(12) . . . . ?
C3' N1 C1' C37 -166.9(9) . . . . ?
C3' N1 C2' C21 58.2(14) . . . . ?
C1' N1 C2' C21 -164.2(10) . . . . ?
C2' N1 C3' C4 -165.7(11) . . . . ?
C1' N1 C3' C4 54.9(13) . . . . ?
N1 C3' C4 N2' 59.8(13) . . . . ?
N1 C3 C4 N2 -62.2(11) . . . . ?
C3 C4 N2 C6 -165.6(9) . . . . ?
C3' C4 N2' C6 178.0(10) . . . . ?
C4 N2 C6 C7 -174.8(7) . . . . ?
C4 N2' C6 C7 158.1(7) . . . . ?
N2 C6 C7 C8 63.9(9) . . . . ?
N2' C6 C7 C8 34.7(9) . . . . ?
N2 C6 C7 C9 -114.0(8) . . . . ?
N2' C6 C7 C9 -143.2(8) . . . . ?
C11 N5 C8 C7 -2.2(6) . . . . ?
Ir1 N5 C8 C7 170.2(3) . . . . ?
C9 C7 C8 N5 2.7(7) . . . . ?
C6 C7 C8 N5 -175.2(5) . . . . ?
C8 C7 C9 C10 -0.9(9) . . . . ?
C6 C7 C9 C10 177.1(6) . . . . ?
C7 C9 C10 C11 -1.4(10) . . . . ?
C8 N5 C11 C10 -0.2(6) . . . . ?
Ir1 N5 C11 C10 -173.4(4) . . . . ?
C8 N5 C11 C12 177.6(4) . . . . ?
Ir1 N5 C11 C12 4.5(5) . . . . ?
C9 C10 C11 N5 2.0(8) . . . . ?
C9 C10 C11 C12 -175.7(5) . . . . ?
N5 C11 C12 C14 175.0(4) . . . . ?
C10 C11 C12 C14 -7.3(8) . . . . ?
N5 C11 C12 C13 -5.1(6) . . . . ?
C10 C11 C12 C13 172.7(5) . . . . ?
C14 C12 C13 C15 -0.6(6) . . . . ?
C11 C12 C13 C15 179.5(4) . . . . ?
C14 C12 C13 Ir1 -176.9(4) . . . . ?
C11 C12 C13 Ir1 3.2(5) . . . . ?
C13 C12 C14 C16 1.5(8) . . . . ?
C11 C12 C14 C16 -178.6(5) . . . . ?
C12 C13 C15 C17 -1.2(6) . . . . ?
Ir1 C13 C15 C17 174.5(3) . . . . ?
C12 C14 C16 C17 -0.4(9) . . . . ?
C14 C16 C17 C15 -1.3(8) . . . . ?
C14 C16 C17 C18 175.5(5) . . . . ?
C13 C15 C17 C16 2.2(7) . . . . ?
C13 C15 C17 C18 -174.5(4) . . . . ?
C16 C17 C18 N8 -106.0(6) . . . . ?
C15 C17 C18 N8 70.7(6) . . . . ?
C19 N8 C18 C17 -174.0(6) . . . . ?
C18 N8 C19 C20 175.1(5) . . . . ?
C54 N11 C20 C19 155.4(6) . . . . ?
C53 N11 C20 C19 -78.9(7) . . . . ?
N8 C19 C20 N11 -63.6(9) . . . . ?
N1 C2 C21 N4 -70.9(13) . . . . ?
N1 C2' C21 N4' 62.5(15) . . . . ?
C2 C21 N4 C23 -174.4(9) . . . . ?
C2' C21 N4' C23 177.3(10) . . . . ?
C21 N4' C23 C24 153.6(7) . . . . ?
C21 N4 C23 C24 -171.5(7) . . . . ?
N4' C23 C24 C25 27.3(9) . . . . ?
N4 C23 C24 C25 64.9(8) . . . . ?
N4' C23 C24 C26 -149.4(7) . . . . ?
N4 C23 C24 C26 -111.9(8) . . . . ?
C28 N7 C25 C24 -0.9(6) . . . . ?
Ir1 N7 C25 C24 178.1(3) . . . . ?
C26 C24 C25 N7 3.0(7) . . . . ?
C23 C24 C25 N7 -173.9(4) . . . . ?
C25 C24 C26 C27 -2.1(7) . . . . ?
C23 C24 C26 C27 174.7(4) . . . . ?
C24 C26 C27 C28 -0.7(7) . . . . ?
C25 N7 C28 C27 -2.1(6) . . . . ?
Ir1 N7 C28 C27 178.8(3) . . . . ?
C25 N7 C28 C29 176.1(3) . . . . ?
Ir1 N7 C28 C29 -3.0(4) . . . . ?
C26 C27 C28 N7 2.8(7) . . . . ?
C26 C27 C28 C29 -175.1(4) . . . . ?
N7 C28 C29 C31 175.7(4) . . . . ?
C27 C28 C29 C31 -6.3(7) . . . . ?
N7 C28 C29 C30 -3.5(5) . . . . ?
C27 C28 C29 C30 174.5(4) . . . . ?
C31 C29 C30 C32 0.7(6) . . . . ?
C28 C29 C30 C32 179.9(4) . . . . ?
C31 C29 C30 Ir1 -170.6(4) . . . . ?
C28 C29 C30 Ir1 8.6(5) . . . . ?
C30 C29 C31 C33 2.1(8) . . . . ?
C28 C29 C31 C33 -177.1(5) . . . . ?
C29 C30 C32 C34 -3.9(6) . . . . ?
Ir1 C30 C32 C34 166.1(4) . . . . ?
C29 C31 C33 C34 -1.8(9) . . . . ?
C31 C33 C34 C32 -1.2(8) . . . . ?
C31 C33 C34 C35 173.5(5) . . . . ?
C30 C32 C34 C33 4.2(7) . . . . ?
C30 C32 C34 C35 -170.4(4) . . . . ?
C36 N10 C35 C34 -171.8(5) . . . . ?
C33 C34 C35 N10 -92.8(6) . . . . ?
C32 C34 C35 N10 81.9(6) . . . . ?
C35 N10 C36 C54 174.4(5) . . . . ?
N1 C1 C37 N3 -72.2(9) . . . . ?
N1 C1' C37 N3' 66.7(11) . . . . ?
C1 C37 N3 C39 175.5(7) . . . . ?
C1' C37 N3' C39 172.4(10) . . . . ?
C37 N3' C39 C40 149.6(7) . . . . ?
C37 N3 C39 C40 -167.7(6) . . . . ?
N3' C39 C40 C41 49.4(9) . . . . ?
N3 C39 C40 C41 92.3(7) . . . . ?
N3' C39 C40 C42 -127.2(8) . . . . ?
N3 C39 C40 C42 -84.2(6) . . . . ?
C44 N6 C41 C40 -2.2(6) . . . . ?
Ir1 N6 C41 C40 163.8(3) . . . . ?
C42 C40 C41 N6 1.7(6) . . . . ?
C39 C40 C41 N6 -175.0(4) . . . . ?
C41 C40 C42 C43 0.1(7) . . . . ?
C39 C40 C42 C43 176.8(4) . . . . ?
C40 C42 C43 C44 -1.2(7) . . . . ?
C41 N6 C44 C43 1.0(5) . . . . ?
Ir1 N6 C44 C43 -166.7(3) . . . . ?
C41 N6 C44 C45 179.2(3) . . . . ?
Ir1 N6 C44 C45 11.5(4) . . . . ?
C42 C43 C44 N6 0.7(6) . . . . ?
C42 C43 C44 C45 -177.3(4) . . . . ?
N6 C44 C45 C47 170.9(3) . . . . ?
C43 C44 C45 C47 -11.0(6) . . . . ?
N6 C44 C45 C46 -7.6(5) . . . . ?
C43 C44 C45 C46 170.5(4) . . . . ?
C47 C45 C46 C48 -0.9(5) . . . . ?
C44 C45 C46 C48 177.6(3) . . . . ?
C47 C45 C46 Ir1 -179.0(3) . . . . ?
C44 C45 C46 Ir1 -0.5(4) . . . . ?
C46 C45 C47 C49 3.1(6) . . . . ?
C44 C45 C47 C49 -175.3(3) . . . . ?
C45 C46 C48 C50 -2.7(6) . . . . ?
Ir1 C46 C48 C50 175.1(3) . . . . ?
C45 C47 C49 C50 -1.7(6) . . . . ?
C46 C48 C50 C49 4.0(6) . . . . ?
C46 C48 C50 C51 -172.4(4) . . . . ?
C47 C49 C50 C48 -1.7(6) . . . . ?
C47 C49 C50 C51 174.7(4) . . . . ?
C52 N9 C51 C50 -176.8(4) . . . . ?
C48 C50 C51 N9 69.9(6) . . . . ?
C49 C50 C51 N9 -106.4(5) . . . . ?
C51 N9 C52 C53 175.1(5) . . . . ?
C20 N11 C53 C52 159.0(5) . . . . ?
C54 N11 C53 C52 -74.9(6) . . . . ?
N9 C52 C53 N11 -66.0(6) . . . . ?
N10 C36 C54 N11 -68.3(7) . . . . ?
C20 N11 C54 C36 -79.6(6) . . . . ?
C53 N11 C54 C36 155.4(5) . . . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.090



