#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:21 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062691.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062691
loop_
_publ_author_name
'Liu, Yawei'
'Li, Yanzhong'
'Pu, Tao'
'Pei, Yuetian'
'Fan, Yiwei'
'Xu, Congjian'
'Li, Fuyou'
_publ_section_title
;
 Autofluorescence-free in vivo imaging using a cyclometalated iridium
 complex with afterglow luminescence
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16794
_journal_page_last               16798
_journal_paper_doi               10.1039/D3NJ03430E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C62 H45 F6 Ir N5 O3 P S3'
_chemical_formula_weight         1341.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                98.990(3)
_cell_angle_beta                 91.174(3)
_cell_angle_gamma                110.964(3)
_cell_formula_units_Z            2
_cell_length_a                   14.1612(10)
_cell_length_b                   14.3583(10)
_cell_length_c                   15.9369(11)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.06
_cell_measurement_theta_min      3.28
_cell_volume                     2978.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.499
_diffrn_reflns_theta_min         2.912
_exptl_absorpt_coefficient_mu    4.062
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         4.119
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         12385
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0671P)²+2.9306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10862
_reflns_number_total             12385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03430e2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
'Adding full bibliography for 7062690--7062691.cif.'
_cod_database_code               7062691
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.711
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.19197(2) 0.64748(2) 0.76960(2) 0.03329(7) Uani 1 1 d . . . . .
P1 P 0.7608(7) 0.9229(5) 0.5167(5) 0.0811(19) Uani 0.676(14) 1 d . U P A 1
F1 F 0.7273(11) 0.8060(9) 0.5200(11) 0.129(5) Uani 0.676(14) 1 d . U P A 1
F2 F 0.6532(7) 0.9001(9) 0.4706(9) 0.121(4) Uani 0.676(14) 1 d . U P A 1
F3 F 0.7945(11) 1.0375(6) 0.5143(6) 0.133(4) Uani 0.676(14) 1 d . U P A 1
F4 F 0.8671(8) 0.9380(9) 0.5606(6) 0.144(5) Uani 0.676(14) 1 d . U P A 1
F5 F 0.8001(8) 0.9034(7) 0.4256(6) 0.100(3) Uani 0.676(14) 1 d . U P A 1
F6 F 0.7186(14) 0.9363(11) 0.6064(7) 0.147(6) Uani 0.676(14) 1 d . U P A 1
P1' P 0.7430(15) 0.9266(13) 0.5296(11) 0.095(5) Uani 0.324(14) 1 d D U P A 2
F1' F 0.8056(18) 0.9971(13) 0.6107(13) 0.134(9) Uani 0.324(14) 1 d D U P A 2
F2' F 0.672(3) 0.862(2) 0.4500(17) 0.173(13) Uani 0.324(14) 1 d D U P A 2
F3' F 0.6523(13) 0.8997(18) 0.5891(15) 0.122(8) Uani 0.324(14) 1 d D U P A 2
F4' F 0.827(2) 0.953(3) 0.461(2) 0.169(12) Uani 0.324(14) 1 d D U P A 2
F5' F 0.716(3) 1.0192(17) 0.5103(13) 0.135(9) Uani 0.324(14) 1 d D U P A 2
F6' F 0.777(3) 0.840(2) 0.544(2) 0.145(13) Uani 0.324(14) 1 d D U P A 2
S1 S 0.19051(9) 0.26117(10) 0.80049(9) 0.0520(3) Uani 1 1 d . . . . .
S2 S 0.93215(8) 0.36648(10) 0.79820(8) 0.0506(3) Uani 1 1 d . . . . .
N1 N 1.0800(3) 0.6925(3) 0.7114(2) 0.0349(7) Uani 1 1 d . . . . .
N2 N 1.2720(3) 0.8056(3) 0.7596(2) 0.0397(8) Uani 1 1 d . . . . .
N3 N -0.1686(4) -0.1706(4) 0.8286(3) 0.0673(12) Uani 1 1 d . . . . .
N4 N 1.1107(3) 0.6562(3) 0.8776(2) 0.0417(8) Uani 1 1 d . . . . .
N5 N 1.2781(2) 0.6351(3) 0.6653(2) 0.0319(7) Uani 1 1 d . . . . .
O1 O 0.4650(2) 0.3612(3) 0.7109(2) 0.0542(8) Uani 1 1 d . . . . .
O2 O 0.4200(2) 0.4301(3) 0.6077(2) 0.0580(9) Uani 1 1 d . . . . .
O3 O 0.2870(3) 0.1599(4) 0.8670(3) 0.0788(13) Uani 1 1 d . . . . .
C1 C 0.9816(3) 0.6365(3) 0.6991(2) 0.0354(8) Uani 1 1 d . . . . .
H1 H 0.959198 0.571146 0.714349 0.042 Uiso 1 1 calc R U . . .
C2 C 0.9092(3) 0.6686(3) 0.6651(2) 0.0379(9) Uani 1 1 d . . . . .
C3 C 0.9444(3) 0.7623(4) 0.6390(3) 0.0427(10) Uani 1 1 d . . . . .
H3 H 0.898475 0.785851 0.612847 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0464(3) 0.8208(4) 0.6514(3) 0.0441(10) Uani 1 1 d . . . . .
H4 H 1.071099 0.884504 0.633165 0.053 Uiso 1 1 calc R U . . .
C5 C 1.1131(3) 0.7866(3) 0.6907(3) 0.0398(9) Uani 1 1 d . . . . .
C6 C 1.2215(3) 0.8468(3) 0.7130(3) 0.0443(10) Uani 1 1 d . . . . .
C7 C 1.2699(4) 0.9384(4) 0.6873(4) 0.0668(15) Uani 1 1 d . . . . .
H7 H 1.233722 0.965265 0.653168 0.080 Uiso 1 1 calc R U . . .
C8 C 1.3702(5) 0.9898(5) 0.7115(6) 0.088(2) Uani 1 1 d . . . . .
H8 H 1.403769 1.054683 0.697059 0.105 Uiso 1 1 calc R U . . .
C9 C 1.4229(5) 0.9473(5) 0.7570(5) 0.082(2) Uani 1 1 d . . . . .
H9 H 1.493879 0.980623 0.770891 0.098 Uiso 1 1 calc R U . . .
C10 C 1.3721(4) 0.8569(4) 0.7818(3) 0.0524(12) Uani 1 1 d . . . . .
H10 H 1.407921 0.829320 0.815578 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8002(3) 0.6046(3) 0.6609(3) 0.0378(9) Uani 1 1 d . . . . .
C12 C 0.7640(3) 0.5478(4) 0.7249(3) 0.0427(10) Uani 1 1 d . . . . .
H12 H 0.809916 0.549389 0.769902 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6625(3) 0.4895(4) 0.7235(3) 0.0444(10) Uani 1 1 d . . . . .
H13 H 0.638919 0.451663 0.767720 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5940(3) 0.4857(3) 0.6576(3) 0.0380(9) Uani 1 1 d . . . . .
C15 C 0.6300(3) 0.5427(3) 0.5944(3) 0.0402(9) Uani 1 1 d . . . . .
H15 H 0.583964 0.541514 0.549640 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7312(3) 0.6008(3) 0.5955(3) 0.0394(9) Uani 1 1 d . . . . .
H16 H 0.754378 0.638786 0.551258 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4841(3) 0.4250(4) 0.6546(3) 0.0408(9) Uani 1 1 d . . . . .
C18 C 0.3600(4) 0.2975(4) 0.7158(3) 0.0549(12) Uani 1 1 d . . . . .
H18A H 0.355227 0.227737 0.719323 0.066 Uiso 1 1 calc R U . . .
H18B H 0.318643 0.294709 0.663950 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3206(4) 0.3403(4) 0.7932(3) 0.0522(11) Uani 1 1 d . . . . .
H19A H 0.324894 0.409863 0.789397 0.063 Uiso 1 1 calc R U . . .
H19B H 0.362416 0.343711 0.844953 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2056(4) 0.1558(4) 0.8373(3) 0.0545(12) Uani 1 1 d . . . . .
C21 C 0.1104(4) 0.0686(4) 0.8307(3) 0.0488(11) Uani 1 1 d . . . . .
C22 C 0.0300(4) 0.0510(3) 0.7707(3) 0.0453(10) Uani 1 1 d . . . . .
H22 H 0.038622 0.094573 0.730023 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0613(4) -0.0276(4) 0.7688(3) 0.0505(11) Uani 1 1 d . . . . .
H23 H -0.114462 -0.037718 0.726981 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0764(4) -0.0932(4) 0.8284(3) 0.0518(11) Uani 1 1 d . . . . .
C25 C 0.0058(5) -0.0769(4) 0.8869(4) 0.0645(14) Uani 1 1 d . . . . .
H25 H -0.001707 -0.121077 0.926903 0.077 Uiso 1 1 calc R U . . .
C26 C 0.0962(4) 0.0009(4) 0.8875(4) 0.0627(14) Uani 1 1 d . . . . .
H26 H 0.150582 0.009200 0.927411 0.075 Uiso 1 1 calc R U . . .
C27 C -0.2557(5) -0.1823(5) 0.7713(4) 0.0757(17) Uani 1 1 d . . . . .
H27A H -0.285029 -0.131937 0.793342 0.113 Uiso 1 1 calc R U . . .
H27B H -0.306909 -0.250515 0.767834 0.113 Uiso 1 1 calc R U . . .
H27C H -0.233554 -0.172393 0.714472 0.113 Uiso 1 1 calc R U . . .
C28 C -0.1868(6) -0.2309(5) 0.8956(5) 0.092(2) Uani 1 1 d . . . . .
H28A H -0.136875 -0.263616 0.896158 0.138 Uiso 1 1 calc R U . . .
H28B H -0.255302 -0.282791 0.885317 0.138 Uiso 1 1 calc R U . . .
H28C H -0.180681 -0.187077 0.950769 0.138 Uiso 1 1 calc R U . . .
C29 C 1.1294(4) 0.7375(4) 0.9431(3) 0.0502(12) Uani 1 1 d . . . . .
C30 C 1.2212(4) 0.8199(4) 0.9529(3) 0.0576(13) Uani 1 1 d . . . . .
H30 H 1.270531 0.820591 0.913211 0.069 Uiso 1 1 calc R U . . .
C31 C 1.2413(5) 0.9003(5) 1.0194(4) 0.0738(17) Uani 1 1 d . . . . .
H31 H 1.304252 0.955805 1.025805 0.089 Uiso 1 1 calc R U . . .
C32 C 1.1677(6) 0.8990(6) 1.0775(4) 0.0792(19) Uani 1 1 d . . . . .
H32 H 1.180546 0.954807 1.122564 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0790(6) 0.8197(6) 1.0701(4) 0.0738(18) Uani 1 1 d . . . . .
H33 H 1.030336 0.820201 1.110086 0.089 Uiso 1 1 calc R U . . .
C34 C 1.0578(4) 0.7363(5) 1.0040(3) 0.0586(14) Uani 1 1 d . . . . .
C35 C 0.9698(4) 0.6486(5) 0.9985(3) 0.0621(15) Uani 1 1 d . . . . .
H35 H 0.919693 0.647085 1.037557 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9563(4) 0.5669(5) 0.9385(3) 0.0540(13) Uani 1 1 d . . . . .
H36 H 0.898395 0.506787 0.936561 0.065 Uiso 1 1 calc R U . . .
C37 C 1.0296(3) 0.5713(4) 0.8780(3) 0.0441(10) Uani 1 1 d . . . . .
C38 C 1.0262(3) 0.4876(4) 0.8151(3) 0.0420(10) Uani 1 1 d . . . . .
C39 C 1.1007(3) 0.5011(3) 0.7597(3) 0.0368(9) Uani 1 1 d . . . . .
C40 C 1.0854(3) 0.4090(3) 0.7018(3) 0.0383(9) Uani 1 1 d . . . . .
C41 C 1.1448(4) 0.3865(4) 0.6388(3) 0.0456(10) Uani 1 1 d . . . . .
H41 H 1.206136 0.437733 0.629194 0.055 Uiso 1 1 calc R U . . .
C42 C 1.1159(4) 0.2913(4) 0.5906(3) 0.0527(11) Uani 1 1 d . . . . .
H42 H 1.158090 0.276895 0.548847 0.063 Uiso 1 1 calc R U . . .
C43 C 1.0239(4) 0.2147(4) 0.6026(4) 0.0595(13) Uani 1 1 d . . . . .
H43 H 1.003821 0.149533 0.567988 0.071 Uiso 1 1 calc R U . . .
C44 C 0.9639(4) 0.2336(4) 0.6633(4) 0.0557(13) Uani 1 1 d . . . . .
H44 H 0.901644 0.182283 0.670964 0.067 Uiso 1 1 calc R U . . .
C45 C 0.9948(3) 0.3289(4) 0.7141(3) 0.0461(11) Uani 1 1 d . . . . .
C46 C 1.2556(3) 0.6414(3) 0.5824(2) 0.0347(8) Uani 1 1 d . . . . .
C47 C 1.1544(3) 0.6127(3) 0.5500(3) 0.0419(9) Uani 1 1 d . . . . .
H47 H 1.100797 0.585584 0.584560 0.050 Uiso 1 1 calc R U . . .
C48 C 1.1325(4) 0.6236(4) 0.4688(3) 0.0539(12) Uani 1 1 d . . . . .
H48 H 1.063849 0.605048 0.447601 0.065 Uiso 1 1 calc R U . . .
C49 C 1.2108(4) 0.6619(5) 0.4167(3) 0.0619(14) Uani 1 1 d . . . . .
H49 H 1.195116 0.671149 0.361128 0.074 Uiso 1 1 calc R U . . .
C50 C 1.3083(4) 0.6857(5) 0.4451(3) 0.0589(14) Uani 1 1 d . . . . .
H50 H 1.360339 0.710526 0.408641 0.071 Uiso 1 1 calc R U . . .
C51 C 1.3349(4) 0.6744(4) 0.5284(3) 0.0429(10) Uani 1 1 d . . . . .
C52 C 1.4355(4) 0.6917(4) 0.5579(3) 0.0465(11) Uani 1 1 d . . . . .
H52 H 1.489743 0.715714 0.523150 0.056 Uiso 1 1 calc R U . . .
C53 C 1.4533(3) 0.6736(4) 0.6362(3) 0.0427(10) Uani 1 1 d . . . . .
H53 H 1.519737 0.679813 0.654936 0.051 Uiso 1 1 calc R U . . .
C54 C 1.3746(3) 0.6457(3) 0.6900(3) 0.0363(8) Uani 1 1 d . . . . .
C55 C 1.3864(3) 0.6334(3) 0.7762(3) 0.0387(9) Uani 1 1 d . . . . .
C56 C 1.3080(3) 0.6241(4) 0.8265(3) 0.0394(9) Uani 1 1 d D . . . .
C57 C 1.3334(16) 0.5979(14) 0.9082(12) 0.040(4) Uani 0.547(18) 1 d . U P B 1
C58 C 1.2761(13) 0.5791(13) 0.9751(11) 0.051(4) Uani 0.547(18) 1 d . U P B 1
H58 H 1.208974 0.578994 0.972422 0.062 Uiso 0.547(18) 1 calc R U P B 1
C59 C 1.3167(9) 0.5602(15) 1.0472(8) 0.068(4) Uani 0.547(18) 1 d . U P B 1
H59 H 1.278488 0.550250 1.095533 0.082 Uiso 0.547(18) 1 calc R U P B 1
C60 C 1.4150(9) 0.5555(15) 1.0497(8) 0.074(4) Uani 0.547(18) 1 d . U P B 1
H60 H 1.440724 0.538932 1.098531 0.088 Uiso 0.547(18) 1 calc R U P B 1
C61 C 1.4723(9) 0.5744(14) 0.9835(8) 0.061(3) Uani 0.547(18) 1 d . U P B 1
H61 H 1.538818 0.572893 0.986073 0.073 Uiso 0.547(18) 1 calc R U P B 1
C62 C 1.4333(12) 0.5961(12) 0.9108(11) 0.043(3) Uani 0.547(18) 1 d . U P B 1
S3 S 1.4951(7) 0.6221(6) 0.8208(6) 0.0397(11) Uani 0.547(18) 1 d . U P B 1
C57' C 1.3377(17) 0.6290(18) 0.9127(13) 0.042(5) Uani 0.453(18) 1 d D U P B 2
C58' C 1.2831(16) 0.6232(16) 0.9889(13) 0.052(4) Uani 0.453(18) 1 d . U P B 2
H58' H 1.213271 0.614176 0.984434 0.062 Uiso 0.453(18) 1 calc R U P B 2
C59' C 1.3305(10) 0.6306(17) 1.0690(10) 0.063(4) Uani 0.453(18) 1 d . U P B 2
H59' H 1.294680 0.632071 1.118684 0.075 Uiso 0.453(18) 1 calc R U P B 2
C60' C 1.4299(9) 0.6356(17) 1.0752(8) 0.063(5) Uani 0.453(18) 1 d . U P B 2
H60' H 1.460110 0.636345 1.129229 0.076 Uiso 0.453(18) 1 calc R U P B 2
C61' C 1.4857(10) 0.6395(17) 1.0063(9) 0.058(4) Uani 0.453(18) 1 d . U P B 2
H61' H 1.554417 0.644715 1.011986 0.070 Uiso 0.453(18) 1 calc R U P B 2
C62' C 1.4390(14) 0.6357(16) 0.9273(12) 0.046(4) Uani 0.453(18) 1 d D U P B 2
S3' S 1.4968(9) 0.6393(11) 0.8320(9) 0.071(3) Uani 0.453(18) 1 d . U P B 2
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'
Ir Ir -5.7005 5.2682 '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'
S S 0.2925 0.4295 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C39 Ir1 C56 92.27(17) . . ?
C39 Ir1 N4 79.71(16) . . ?
C56 Ir1 N4 97.44(15) . . ?
C39 Ir1 N5 99.44(15) . . ?
C56 Ir1 N5 79.40(14) . . ?
N4 Ir1 N5 176.71(12) . . ?
C39 Ir1 N1 94.95(14) . . ?
C56 Ir1 N1 172.77(16) . . ?
N4 Ir1 N1 83.38(13) . . ?
N5 Ir1 N1 99.87(12) . . ?
C39 Ir1 N2 169.01(13) . . ?
C56 Ir1 N2 97.72(16) . . ?
N4 Ir1 N2 103.41(14) . . ?
N5 Ir1 N2 78.02(13) . . ?
N1 Ir1 N2 75.14(13) . . ?
F3 P1 F6 92.0(8) . . ?
F3 P1 F4 91.4(7) . . ?
F6 P1 F4 90.5(7) . . ?
F3 P1 F2 92.2(6) . . ?
F6 P1 F2 90.8(10) . . ?
F4 P1 F2 176.2(8) . . ?
F3 P1 F1 179.4(8) . . ?
F6 P1 F1 87.8(9) . . ?
F4 P1 F1 88.1(7) . . ?
F2 P1 F1 88.4(8) . . ?
F3 P1 F5 90.8(7) . . ?
F6 P1 F5 177.1(9) . . ?
F4 P1 F5 90.3(8) . . ?
F2 P1 F5 88.2(7) . . ?
F1 P1 F5 89.5(8) . . ?
F6' P1' F1' 92.8(18) . . ?
F6' P1' F2' 93(2) . . ?
F1' P1' F2' 173.4(19) . . ?
F6' P1' F5' 175(2) . . ?
F1' P1' F5' 87.1(14) . . ?
F2' P1' F5' 87.6(14) . . ?
F6' P1' F3' 95.4(19) . . ?
F1' P1' F3' 84.6(14) . . ?
F2' P1' F3' 91.5(19) . . ?
F5' P1' F3' 89.5(17) . . ?
F6' P1' F4' 88(2) . . ?
F1' P1' F4' 100(2) . . ?
F2' P1' F4' 84(2) . . ?
F5' P1' F4' 87.2(17) . . ?
F3' P1' F4' 174.1(19) . . ?
C20 S1 C19 101.4(2) . . ?
C45 S2 C38 89.9(2) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Ir1 124.2(3) . . ?
C5 N1 Ir1 116.7(3) . . ?
C10 N2 C6 118.5(4) . . ?
C10 N2 Ir1 124.3(3) . . ?
C6 N2 Ir1 115.8(3) . . ?
C24 N3 C28 120.4(5) . . ?
C24 N3 C27 121.1(5) . . ?
C28 N3 C27 117.6(5) . . ?
C37 N4 C29 119.1(4) . . ?
C37 N4 Ir1 112.9(3) . . ?
C29 N4 Ir1 128.0(3) . . ?
C54 N5 C46 118.8(3) . . ?
C54 N5 Ir1 112.4(2) . . ?
C46 N5 Ir1 126.9(3) . . ?
C17 O1 C18 117.5(4) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.1(4) . . ?
C3 C2 C11 123.3(4) . . ?
C1 C2 C11 119.5(4) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.5(4) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 124.0(4) . . ?
N2 C6 C7 121.6(4) . . ?
N2 C6 C5 115.5(4) . . ?
C7 C6 C5 122.8(4) . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 121.6(5) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C16 118.5(4) . . ?
C12 C11 C2 119.7(4) . . ?
C16 C11 C2 121.8(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 C17 119.3(4) . . ?
C13 C14 C17 121.9(4) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O2 C17 O1 123.6(4) . . ?
O2 C17 C14 125.0(4) . . ?
O1 C17 C14 111.4(3) . . ?
O1 C18 C19 109.2(4) . . ?
O1 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 S1 109.6(4) . . ?
C18 C19 H19A 109.8 . . ?
S1 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
S1 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O3 C20 C21 125.1(5) . . ?
O3 C20 S1 121.9(4) . . ?
C21 C20 S1 112.9(3) . . ?
C22 C21 C26 117.4(5) . . ?
C22 C21 C20 122.6(4) . . ?
C26 C21 C20 119.9(5) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N3 C24 C25 121.7(5) . . ?
N3 C24 C23 120.9(5) . . ?
C25 C24 C23 117.4(5) . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 120.6(4) . . ?
N4 C29 C34 120.5(5) . . ?
C30 C29 C34 118.8(5) . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.2(7) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 122.2(5) . . ?
C33 C34 C29 119.2(6) . . ?
C35 C34 C29 118.4(5) . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.4(5) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N4 C37 C36 121.7(5) . . ?
N4 C37 C38 114.2(4) . . ?
C36 C37 C38 124.1(5) . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 S2 114.8(4) . . ?
C37 C38 S2 126.2(3) . . ?
C38 C39 C40 111.1(4) . . ?
C38 C39 Ir1 112.4(3) . . ?
C40 C39 Ir1 135.8(3) . . ?
C41 C40 C45 117.1(4) . . ?
C41 C40 C39 130.7(4) . . ?
C45 C40 C39 112.3(4) . . ?
C42 C41 C40 121.0(5) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.1(5) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C40 121.9(5) . . ?
C44 C45 S2 126.3(4) . . ?
C40 C45 S2 111.8(4) . . ?
N5 C46 C47 120.5(4) . . ?
N5 C46 C51 119.9(4) . . ?
C47 C46 C51 119.5(4) . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 120.3(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C52 C51 C46 119.5(4) . . ?
C52 C51 C50 122.7(4) . . ?
C46 C51 C50 117.8(4) . . ?
C53 C52 C51 118.9(4) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C54 120.6(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
N5 C54 C53 121.6(4) . . ?
N5 C54 C55 112.9(3) . . ?
C53 C54 C55 125.3(4) . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 S3' 112.7(5) . . ?
C54 C55 S3' 127.5(5) . . ?
C56 C55 S3 116.9(4) . . ?
C54 C55 S3 123.4(4) . . ?
C55 C56 C57' 111.9(10) . . ?
C55 C56 C57 109.1(9) . . ?
C55 C56 Ir1 112.5(3) . . ?
C57' C56 Ir1 132.7(10) . . ?
C57 C56 Ir1 138.4(9) . . ?
C58 C57 C62 120.9(15) . . ?
C58 C57 C56 128.6(16) . . ?
C62 C57 C56 110.4(16) . . ?
C57 C58 C59 119.0(15) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C58 C59 C60 120.5(11) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 120.5(10) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 119.6(11) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C57 119.3(15) . . ?
C61 C62 S3 126.0(12) . . ?
C57 C62 S3 114.7(14) . . ?
C62 S3 C55 88.7(7) . . ?
C56 C57' C62' 114.1(18) . . ?
C56 C57' C58' 132.6(18) . . ?
C62' C57' C58' 113.3(16) . . ?
C59' C58' C57' 121.9(18) . . ?
C59' C58' H58' 119.1 . . ?
C57' C58' H58' 119.1 . . ?
C60' C59' C58' 119.5(14) . . ?
C60' C59' H59' 120.3 . . ?
C58' C59' H59' 120.3 . . ?
C61' C60' C59' 122.1(10) . . ?
C61' C60' H60' 119.0 . . ?
C59' C60' H60' 119.0 . . ?
C60' C61' C62' 118.0(12) . . ?
C60' C61' H61' 121.0 . . ?
C62' C61' H61' 121.0 . . ?
C61' C62' C57' 125.1(16) . . ?
C61' C62' S3' 125.1(13) . . ?
C57' C62' S3' 109.8(15) . . ?
C62' S3' C55 91.4(9) . . ?
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 C39 2.014(4) . ?
Ir1 C56 2.016(4) . ?
Ir1 N4 2.102(3) . ?
Ir1 N5 2.105(3) . ?
Ir1 N1 2.158(3) . ?
Ir1 N2 2.179(4) . ?
P1 F3 1.548(10) . ?
P1 F6 1.571(13) . ?
P1 F4 1.574(11) . ?
P1 F2 1.579(11) . ?
P1 F1 1.582(12) . ?
P1 F5 1.586(12) . ?
P1' F6' 1.537(17) . ?
P1' F1' 1.544(17) . ?
P1' F2' 1.549(17) . ?
P1' F5' 1.578(16) . ?
P1' F3' 1.585(18) . ?
P1' F4' 1.614(18) . ?
S1 C20 1.784(5) . ?
S1 C19 1.803(5) . ?
S2 C45 1.744(5) . ?
S2 C38 1.747(5) . ?
N1 C1 1.328(5) . ?
N1 C5 1.358(6) . ?
N2 C10 1.351(6) . ?
N2 C6 1.353(6) . ?
N3 C24 1.380(7) . ?
N3 C28 1.448(8) . ?
N3 C27 1.463(8) . ?
N4 C37 1.343(6) . ?
N4 C29 1.383(6) . ?
N5 C54 1.363(5) . ?
N5 C46 1.376(5) . ?
O1 C17 1.343(5) . ?
O1 C18 1.452(6) . ?
O2 C17 1.194(5) . ?
O3 C20 1.216(6) . ?
C1 C2 1.396(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(6) . ?
C2 C11 1.481(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(6) . ?
C6 C7 1.380(7) . ?
C7 C8 1.359(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 C16 1.397(5) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 C17 1.482(6) . ?
C15 C16 1.375(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.500(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.463(7) . ?
C21 C22 1.395(7) . ?
C21 C26 1.396(7) . ?
C22 C23 1.375(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(8) . ?
C25 C26 1.363(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.395(8) . ?
C29 C34 1.415(7) . ?
C30 C31 1.381(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.347(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(9) . ?
C35 C36 1.345(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.423(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.425(7) . ?
C38 C39 1.369(6) . ?
C39 C40 1.432(6) . ?
C40 C41 1.396(6) . ?
C40 C45 1.426(6) . ?
C41 C42 1.373(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.361(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(7) . ?
C44 H44 0.9500 . ?
C46 C47 1.405(6) . ?
C46 C51 1.418(6) . ?
C47 C48 1.371(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.347(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.422(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.413(6) . ?
C52 C53 1.351(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.426(6) . ?
C55 C56 1.362(6) . ?
C55 S3' 1.751(13) . ?
C55 S3 1.752(10) . ?
C56 C57' 1.412(18) . ?
C56 C57 1.483(18) . ?
C57 C58 1.36(3) . ?
C57 C62 1.42(2) . ?
C58 C59 1.38(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.418(15) . ?
C59 H59 0.9500 . ?
C60 C61 1.347(16) . ?
C60 H60 0.9500 . ?
C61 C62 1.40(2) . ?
C61 H61 0.9500 . ?
C62 S3 1.717(19) . ?
C57' C62' 1.414(18) . ?
C57' C58' 1.45(3) . ?
C58' C59' 1.40(2) . ?
C58' H58' 0.9500 . ?
C59' C60' 1.384(17) . ?
C59' H59' 0.9500 . ?
C60' C61' 1.363(17) . ?
C60' H60' 0.9500 . ?
C61' C62' 1.40(2) . ?
C61' H61' 0.9500 . ?
C62' S3' 1.74(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.6(6) . . . . ?
Ir1 N1 C1 C2 176.8(3) . . . . ?
N1 C1 C2 C3 3.4(6) . . . . ?
N1 C1 C2 C11 -174.6(4) . . . . ?
C1 C2 C3 C4 -3.2(6) . . . . ?
C11 C2 C3 C4 174.7(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C1 N1 C5 C4 -4.8(6) . . . . ?
Ir1 N1 C5 C4 178.7(3) . . . . ?
C1 N1 C5 C6 174.9(4) . . . . ?
Ir1 N1 C5 C6 -1.5(5) . . . . ?
C3 C4 C5 N1 4.9(7) . . . . ?
C3 C4 C5 C6 -174.8(4) . . . . ?
C10 N2 C6 C7 0.7(7) . . . . ?
Ir1 N2 C6 C7 -166.8(4) . . . . ?
C10 N2 C6 C5 179.6(4) . . . . ?
Ir1 N2 C6 C5 12.1(5) . . . . ?
N1 C5 C6 N2 -7.0(6) . . . . ?
C4 C5 C6 N2 172.7(4) . . . . ?
N1 C5 C6 C7 171.8(5) . . . . ?
C4 C5 C6 C7 -8.4(7) . . . . ?
N2 C6 C7 C8 -1.9(9) . . . . ?
C5 C6 C7 C8 179.3(6) . . . . ?
C6 C7 C8 C9 3.6(12) . . . . ?
C7 C8 C9 C10 -4.1(12) . . . . ?
C6 N2 C10 C9 -1.3(8) . . . . ?
Ir1 N2 C10 C9 165.1(5) . . . . ?
C8 C9 C10 N2 3.0(11) . . . . ?
C3 C2 C11 C12 -143.8(4) . . . . ?
C1 C2 C11 C12 34.1(6) . . . . ?
C3 C2 C11 C16 34.7(6) . . . . ?
C1 C2 C11 C16 -147.4(4) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
C2 C11 C12 C13 178.4(4) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C12 C13 C14 C17 -179.1(4) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C17 C14 C15 C16 179.3(4) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
C2 C11 C16 C15 -178.3(4) . . . . ?
C18 O1 C17 O2 -1.7(7) . . . . ?
C18 O1 C17 C14 179.3(4) . . . . ?
C15 C14 C17 O2 -9.9(7) . . . . ?
C13 C14 C17 O2 168.3(5) . . . . ?
C15 C14 C17 O1 169.0(4) . . . . ?
C13 C14 C17 O1 -12.7(6) . . . . ?
C17 O1 C18 C19 -102.7(5) . . . . ?
O1 C18 C19 S1 -179.5(3) . . . . ?
C20 S1 C19 C18 75.6(4) . . . . ?
C19 S1 C20 O3 15.2(6) . . . . ?
C19 S1 C20 C21 -166.9(4) . . . . ?
O3 C20 C21 C22 -155.6(6) . . . . ?
S1 C20 C21 C22 26.6(6) . . . . ?
O3 C20 C21 C26 26.5(9) . . . . ?
S1 C20 C21 C26 -151.2(4) . . . . ?
C26 C21 C22 C23 2.2(7) . . . . ?
C20 C21 C22 C23 -175.7(5) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C28 N3 C24 C25 6.9(9) . . . . ?
C27 N3 C24 C25 175.7(6) . . . . ?
C28 N3 C24 C23 -173.5(6) . . . . ?
C27 N3 C24 C23 -4.7(8) . . . . ?
C22 C23 C24 N3 178.2(5) . . . . ?
C22 C23 C24 C25 -2.1(7) . . . . ?
N3 C24 C25 C26 -178.7(6) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C24 C25 C26 C21 0.9(10) . . . . ?
C22 C21 C26 C25 -2.7(9) . . . . ?
C20 C21 C26 C25 175.2(6) . . . . ?
C37 N4 C29 C30 169.0(4) . . . . ?
Ir1 N4 C29 C30 -13.6(6) . . . . ?
C37 N4 C29 C34 -7.6(6) . . . . ?
Ir1 N4 C29 C34 169.7(3) . . . . ?
N4 C29 C30 C31 -178.4(5) . . . . ?
C34 C29 C30 C31 -1.7(8) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C30 C31 C32 C33 1.4(10) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C32 C33 C34 C35 174.5(6) . . . . ?
C32 C33 C34 C29 -2.0(8) . . . . ?
N4 C29 C34 C33 179.6(4) . . . . ?
C30 C29 C34 C33 2.9(7) . . . . ?
N4 C29 C34 C35 3.0(7) . . . . ?
C30 C29 C34 C35 -173.7(5) . . . . ?
C33 C34 C35 C36 -174.3(5) . . . . ?
C29 C34 C35 C36 2.2(7) . . . . ?
C34 C35 C36 C37 -2.8(7) . . . . ?
C29 N4 C37 C36 7.1(6) . . . . ?
Ir1 N4 C37 C36 -170.6(3) . . . . ?
C29 N4 C37 C38 -171.1(4) . . . . ?
Ir1 N4 C37 C38 11.2(4) . . . . ?
C35 C36 C37 N4 -2.0(6) . . . . ?
C35 C36 C37 C38 176.0(4) . . . . ?
N4 C37 C38 C39 -2.3(5) . . . . ?
C36 C37 C38 C39 179.6(4) . . . . ?
N4 C37 C38 S2 179.7(3) . . . . ?
C36 C37 C38 S2 1.6(6) . . . . ?
C45 S2 C38 C39 1.1(3) . . . . ?
C45 S2 C38 C37 179.1(4) . . . . ?
C37 C38 C39 C40 179.5(3) . . . . ?
S2 C38 C39 C40 -2.3(4) . . . . ?
C37 C38 C39 Ir1 -8.2(5) . . . . ?
S2 C38 C39 Ir1 169.96(19) . . . . ?
C38 C39 C40 C41 -176.0(4) . . . . ?
Ir1 C39 C40 C41 14.3(7) . . . . ?
C38 C39 C40 C45 2.6(5) . . . . ?
Ir1 C39 C40 C45 -167.1(3) . . . . ?
C45 C40 C41 C42 0.6(6) . . . . ?
C39 C40 C41 C42 179.2(4) . . . . ?
C40 C41 C42 C43 1.4(7) . . . . ?
C41 C42 C43 C44 -1.4(7) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C43 C44 C45 C40 2.9(7) . . . . ?
C43 C44 C45 S2 -176.9(4) . . . . ?
C41 C40 C45 C44 -2.9(6) . . . . ?
C39 C40 C45 C44 178.3(4) . . . . ?
C41 C40 C45 S2 176.9(3) . . . . ?
C39 C40 C45 S2 -1.9(4) . . . . ?
C38 S2 C45 C44 -179.7(4) . . . . ?
C38 S2 C45 C40 0.5(3) . . . . ?
C54 N5 C46 C47 168.3(4) . . . . ?
Ir1 N5 C46 C47 -28.7(5) . . . . ?
C54 N5 C46 C51 -10.0(6) . . . . ?
Ir1 N5 C46 C51 153.1(3) . . . . ?
N5 C46 C47 C48 176.9(4) . . . . ?
C51 C46 C47 C48 -4.8(6) . . . . ?
C46 C47 C48 C49 1.0(7) . . . . ?
C47 C48 C49 C50 1.9(8) . . . . ?
C48 C49 C50 C51 -1.0(9) . . . . ?
N5 C46 C51 C52 5.8(6) . . . . ?
C47 C46 C51 C52 -172.5(4) . . . . ?
N5 C46 C51 C50 -176.2(4) . . . . ?
C47 C46 C51 C50 5.5(6) . . . . ?
C49 C50 C51 C52 175.3(5) . . . . ?
C49 C50 C51 C46 -2.7(8) . . . . ?
C46 C51 C52 C53 1.8(7) . . . . ?
C50 C51 C52 C53 -176.2(5) . . . . ?
C51 C52 C53 C54 -4.9(7) . . . . ?
C46 N5 C54 C53 7.0(6) . . . . ?
Ir1 N5 C54 C53 -158.4(3) . . . . ?
C46 N5 C54 C55 -177.5(4) . . . . ?
Ir1 N5 C54 C55 17.1(4) . . . . ?
C52 C53 C54 N5 0.6(7) . . . . ?
C52 C53 C54 C55 -174.3(5) . . . . ?
N5 C54 C55 C56 -7.1(6) . . . . ?
C53 C54 C55 C56 168.2(4) . . . . ?
N5 C54 C55 S3' 179.1(7) . . . . ?
C53 C54 C55 S3' -5.7(9) . . . . ?
N5 C54 C55 S3 169.2(4) . . . . ?
C53 C54 C55 S3 -15.5(7) . . . . ?
C54 C55 C56 C57' -170.4(11) . . . . ?
S3' C55 C56 C57' 4.3(12) . . . . ?
C54 C55 C56 C57 172.1(8) . . . . ?
S3 C55 C56 C57 -4.4(10) . . . . ?
C54 C55 C56 Ir1 -7.1(6) . . . . ?
S3' C55 C56 Ir1 167.6(6) . . . . ?
S3 C55 C56 Ir1 176.4(4) . . . . ?
C55 C56 C57 C58 -178.1(15) . . . . ?
Ir1 C56 C57 C58 1(3) . . . . ?
C55 C56 C57 C62 3.2(14) . . . . ?
Ir1 C56 C57 C62 -177.8(7) . . . . ?
C62 C57 C58 C59 1(2) . . . . ?
C56 C57 C58 C59 -177.2(15) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C60 C61 C62 S3 179.9(13) . . . . ?
C58 C57 C62 C61 0(2) . . . . ?
C56 C57 C62 C61 179.0(12) . . . . ?
C58 C57 C62 S3 -179.7(13) . . . . ?
C56 C57 C62 S3 -0.9(17) . . . . ?
C61 C62 S3 C55 178.9(13) . . . . ?
C57 C62 S3 C55 -1.2(12) . . . . ?
C56 C55 S3 C62 3.3(7) . . . . ?
C54 C55 S3 C62 -173.0(6) . . . . ?
C55 C56 C57' C62' -4(2) . . . . ?
Ir1 C56 C57' C62' -162.7(11) . . . . ?
C55 C56 C57' C58' 179.9(19) . . . . ?
Ir1 C56 C57' C58' 21(3) . . . . ?
C56 C57' C58' C59' -179.8(19) . . . . ?
C62' C57' C58' C59' 4(3) . . . . ?
C57' C58' C59' C60' -5(3) . . . . ?
C58' C59' C60' C61' 4(3) . . . . ?
C59' C60' C61' C62' -2(3) . . . . ?
C60' C61' C62' C57' 1(3) . . . . ?
C60' C61' C62' S3' -179.8(15) . . . . ?
C56 C57' C62' C61' -178.7(17) . . . . ?
C58' C57' C62' C61' -2(3) . . . . ?
C56 C57' C62' S3' 2(2) . . . . ?
C58' C57' C62' S3' 178.6(15) . . . . ?
C61' C62' S3' C55 -178.9(17) . . . . ?
C57' C62' S3' C55 0.6(15) . . . . ?
C56 C55 S3' C62' -2.9(9) . . . . ?
C54 C55 S3' C62' 171.3(8) . . . . ?
