#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:21 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062690.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_7062690
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            'C64 H49 Cl4 F6 Ir N5 O P S3'
_chemical_formula_weight         1479.23
_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                100.1890(10)
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                94.4140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6615(5)
_cell_length_b                   14.8511(7)
_cell_length_c                   19.4840(10)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      4.29
_cell_volume                     3012.9(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.966
_diffrn_reflns_theta_min         3.981
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+4.0931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11273
_reflns_number_total             11402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03430e2.cif
_cod_data_source_block           ga_91126e_a
_cod_depositor_comments
'Adding full bibliography for 7062690--7062691.cif.'
_cod_original_cell_volume        3012.8(3)
_cod_database_code               7062690
_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   0.362
_shelx_estimated_absorpt_t_max   0.477
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 0.55489(2) 0.24542(2) 0.23751(2) 0.01959(4) Uani 1 1 d . . . . .
P1 P 0.21522(7) 0.22028(5) 0.59116(4) 0.03719(16) Uani 1 1 d . . . . .
F1 F 0.33434(18) 0.17781(13) 0.55650(10) 0.0508(4) Uani 1 1 d . . . . .
F2 F 0.09756(19) 0.26188(13) 0.62667(12) 0.0576(5) Uani 1 1 d . . . . .
F3 F 0.17089(18) 0.12211(13) 0.60801(11) 0.0541(5) Uani 1 1 d . . . . .
F4 F 0.2598(2) 0.31785(13) 0.57402(12) 0.0623(6) Uani 1 1 d . . . . .
F5 F 0.1332(2) 0.19477(14) 0.51749(10) 0.0611(5) Uani 1 1 d . . . . .
F6 F 0.2984(2) 0.24557(18) 0.66493(10) 0.0684(6) Uani 1 1 d . . . . .
N1 N 0.57116(19) 0.15179(14) 0.30998(10) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.47967(18) 0.31301(13) 0.32948(10) 0.0221(4) Uani 1 1 d . . . . .
N4 N 0.40446(19) 0.14645(14) 0.19237(10) 0.0235(4) Uani 1 1 d . . . . .
N5 N 0.70693(19) 0.34704(14) 0.27717(10) 0.0234(4) Uani 1 1 d . . . . .
O1 O 0.2381(2) 0.85584(14) 0.46179(10) 0.0417(5) Uani 1 1 d . . . . .
S1 S 0.22644(9) 0.96615(6) 0.33940(5) 0.0537(2) Uani 1 1 d . . . . .
S2 S 0.63785(6) 0.02183(4) 0.06413(3) 0.03290(14) Uani 1 1 d . . . . .
S3 S 0.56512(7) 0.50715(4) 0.15099(4) 0.03657(15) Uani 1 1 d . . . . .
C1 C 0.6158(2) 0.06886(17) 0.29577(14) 0.0284(5) Uani 1 1 d . . . . .
H1 H 0.646423 0.050326 0.251506 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6188(3) 0.00993(18) 0.34275(15) 0.0348(6) Uani 1 1 d . . . . .
H2 H 0.652278 -0.047724 0.331432 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5725(3) 0.0358(2) 0.40649(16) 0.0404(7) Uani 1 1 d . . . . .
H3 H 0.572892 -0.004117 0.439586 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5255(3) 0.12014(19) 0.42181(15) 0.0353(6) Uani 1 1 d . . . . .
H4 H 0.493450 0.139008 0.465641 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5253(2) 0.17736(17) 0.37260(12) 0.0247(5) Uani 1 1 d . . . . .
C6 C 0.4789(2) 0.26908(16) 0.38450(12) 0.0233(5) Uani 1 1 d . . . . .
C7 C 0.4379(2) 0.31054(18) 0.44750(13) 0.0298(5) Uani 1 1 d . . . . .
H7 H 0.435134 0.278345 0.485442 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4013(3) 0.39873(18) 0.45460(13) 0.0303(5) Uani 1 1 d . . . . .
H8 H 0.372022 0.426896 0.497238 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4073(2) 0.44631(17) 0.39927(13) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.4452(2) 0.39884(16) 0.33734(12) 0.0239(5) Uani 1 1 d . . . . .
H10 H 0.446715 0.429128 0.298321 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3765(2) 0.54199(17) 0.40212(13) 0.0267(5) Uani 1 1 d . . . . .
C12 C 0.4388(3) 0.59806(18) 0.36300(14) 0.0317(6) Uani 1 1 d . . . . .
H12 H 0.504170 0.575035 0.336504 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4078(3) 0.68631(18) 0.36185(14) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.452953 0.723507 0.335428 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3103(3) 0.72148(18) 0.39931(13) 0.0305(5) Uani 1 1 d . . . . .
C15 C 0.2519(3) 0.66730(19) 0.44111(14) 0.0338(6) Uani 1 1 d . . . . .
H15 H 0.188812 0.691262 0.468987 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2841(3) 0.57884(19) 0.44282(14) 0.0317(6) Uani 1 1 d . . . . .
H16 H 0.243201 0.543118 0.471824 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2722(3) 0.81450(18) 0.39676(14) 0.0339(6) Uani 1 1 d . . . . .
C18 C 0.2677(3) 0.85414(19) 0.34026(15) 0.0364(6) Uani 1 1 d . . . . .
C19 C 0.2021(4) 1.0027(2) 0.42983(19) 0.0585(9) Uani 1 1 d . . . . .
H19A H 0.283203 1.029672 0.456632 0.070 Uiso 1 1 calc R U . . .
H19B H 0.142059 1.050586 0.433814 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1508(3) 0.9234(2) 0.45993(19) 0.0511(8) Uani 1 1 d . . . . .
H20A H 0.129647 0.946059 0.508101 0.061 Uiso 1 1 calc R U . . .
H20B H 0.071927 0.894798 0.431477 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2835(3) 0.80752(19) 0.26754(15) 0.0353(6) Uani 1 1 d . . . . .
C22 C 0.1831(3) 0.7533(2) 0.22766(16) 0.0449(7) Uani 1 1 d . . . . .
H22 H 0.107741 0.741364 0.248642 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1896(3) 0.7158(2) 0.15771(17) 0.0492(8) Uani 1 1 d . . . . .
H23 H 0.117970 0.680008 0.131610 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2988(3) 0.7296(2) 0.12503(16) 0.0438(7) Uani 1 1 d . . . . .
C25 C 0.4007(3) 0.7831(2) 0.16567(18) 0.0493(8) Uani 1 1 d . . . . .
H25 H 0.477645 0.792778 0.145548 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3919(3) 0.8222(2) 0.23465(18) 0.0458(7) Uani 1 1 d . . . . .
H26 H 0.461997 0.860326 0.260334 0.055 Uiso 1 1 calc R U . . .
N3 N 0.2974(19) 0.6901(10) 0.0531(7) 0.048(2) Uani 0.75(6) 1 d . U P A 1
C27 C 0.182(2) 0.6460(14) 0.0113(10) 0.064(3) Uani 0.75(6) 1 d . U P A 1
H27A H 0.148048 0.594791 0.031988 0.096 Uiso 0.75(6) 1 calc R U P A 1
H27B H 0.200554 0.622873 -0.036662 0.096 Uiso 0.75(6) 1 calc R U P A 1
H27C H 0.119058 0.690860 0.010629 0.096 Uiso 0.75(6) 1 calc R U P A 1
C28 C 0.3958(17) 0.7242(9) 0.0157(6) 0.062(3) Uani 0.75(6) 1 d . U P A 1
H28A H 0.393431 0.790601 0.018575 0.093 Uiso 0.75(6) 1 calc R U P A 1
H28B H 0.383002 0.693506 -0.033528 0.093 Uiso 0.75(6) 1 calc R U P A 1
H28C H 0.478053 0.711788 0.036494 0.093 Uiso 0.75(6) 1 calc R U P A 1
N3' N 0.336(4) 0.693(3) 0.062(2) 0.045(6) Uani 0.25(6) 1 d D U P A 2
C27' C 0.219(5) 0.662(4) 0.017(2) 0.051(9) Uani 0.25(6) 1 d D U P A 2
H27D H 0.169531 0.615964 0.035960 0.076 Uiso 0.25(6) 1 calc R U P A 2
H27E H 0.238384 0.635624 -0.030554 0.076 Uiso 0.25(6) 1 calc R U P A 2
H27F H 0.169441 0.714910 0.014147 0.076 Uiso 0.25(6) 1 calc R U P A 2
C28' C 0.443(7) 0.735(3) 0.033(3) 0.083(12) Uani 0.25(6) 1 d D U P A 2
H28D H 0.434539 0.800517 0.035633 0.125 Uiso 0.25(6) 1 calc R U P A 2
H28E H 0.444008 0.705580 -0.016471 0.125 Uiso 0.25(6) 1 calc R U P A 2
H28F H 0.521679 0.726231 0.059342 0.125 Uiso 0.25(6) 1 calc R U P A 2
C29 C 0.6391(2) 0.17230(16) 0.16008(12) 0.0234(5) Uani 1 1 d . . . . .
C30 C 0.7610(2) 0.17672(17) 0.13174(12) 0.0249(5) Uani 1 1 d . . . . .
C31 C 0.8629(2) 0.24452(18) 0.14737(14) 0.0294(5) Uani 1 1 d . . . . .
H31 H 0.857795 0.298210 0.181330 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9711(3) 0.2334(2) 0.11337(15) 0.0365(6) Uani 1 1 d . . . . .
H32 H 1.039794 0.279905 0.124017 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9808(3) 0.1548(2) 0.06368(16) 0.0383(6) Uani 1 1 d . . . . .
H33 H 1.056611 0.148069 0.041566 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8826(3) 0.0870(2) 0.04624(15) 0.0366(6) Uani 1 1 d . . . . .
H34 H 0.888953 0.033856 0.011992 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7730(2) 0.09831(18) 0.08018(13) 0.0293(5) Uani 1 1 d . . . . .
C36 C 0.5671(2) 0.09394(17) 0.12722(13) 0.0256(5) Uani 1 1 d . . . . .
C37 C 0.4413(2) 0.07684(17) 0.14596(13) 0.0266(5) Uani 1 1 d . . . . .
C38 C 0.3631(3) -0.00445(18) 0.11980(14) 0.0336(6) Uani 1 1 d . . . . .
H38 H 0.392444 -0.052035 0.087502 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2451(3) -0.01495(19) 0.14080(16) 0.0386(6) Uani 1 1 d . . . . .
H39 H 0.193464 -0.071098 0.125357 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2003(3) 0.05815(19) 0.18562(14) 0.0324(6) Uani 1 1 d . . . . .
C41 C 0.0762(3) 0.0528(2) 0.20669(17) 0.0413(7) Uani 1 1 d . . . . .
H41 H 0.021568 -0.001836 0.190730 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0344(3) 0.1239(2) 0.24901(17) 0.0453(7) Uani 1 1 d . . . . .
H42 H -0.047732 0.118462 0.264252 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1125(3) 0.2056(2) 0.27028(16) 0.0428(7) Uani 1 1 d . . . . .
H43 H 0.081483 0.256236 0.298689 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2333(3) 0.2143(2) 0.25103(14) 0.0345(6) Uani 1 1 d . . . . .
H44 H 0.284236 0.270999 0.265356 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2815(2) 0.13962(18) 0.21019(12) 0.0265(5) Uani 1 1 d . . . . .
C46 C 0.5196(2) 0.33935(16) 0.17724(12) 0.0232(5) Uani 1 1 d . . . . .
C47 C 0.4281(2) 0.34764(17) 0.12004(13) 0.0263(5) Uani 1 1 d . . . . .
C48 C 0.3335(3) 0.2834(2) 0.08142(14) 0.0338(6) Uani 1 1 d . . . . .
H48 H 0.320579 0.224001 0.092861 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2589(3) 0.3063(2) 0.02664(16) 0.0434(7) Uani 1 1 d . . . . .
H49 H 0.196064 0.262023 0.000241 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2749(3) 0.3941(2) 0.00961(17) 0.0472(8) Uani 1 1 d . . . . .
H50 H 0.222085 0.408813 -0.027738 0.057 Uiso 1 1 calc R U . . .
C51 C 0.3659(3) 0.4589(2) 0.04623(16) 0.0426(7) Uani 1 1 d . . . . .
H51 H 0.376904 0.518332 0.034728 0.051 Uiso 1 1 calc R U . . .
C52 C 0.4422(3) 0.43540(19) 0.10080(14) 0.0326(6) Uani 1 1 d . . . . .
C53 C 0.5971(2) 0.41917(17) 0.19681(13) 0.0272(5) Uani 1 1 d . . . . .
C54 C 0.6952(2) 0.42601(17) 0.25291(13) 0.0262(5) Uani 1 1 d . . . . .
C55 C 0.7712(3) 0.50838(18) 0.28157(15) 0.0354(6) Uani 1 1 d . . . . .
H55 H 0.759766 0.562642 0.263195 0.042 Uiso 1 1 calc R U . . .
C56 C 0.8604(3) 0.5094(2) 0.33540(16) 0.0387(6) Uani 1 1 d . . . . .
H56 H 0.909620 0.565008 0.356328 0.046 Uiso 1 1 calc R U . . .
C57 C 0.8796(3) 0.42767(19) 0.36013(14) 0.0327(6) Uani 1 1 d . . . . .
C58 C 0.9758(3) 0.4242(2) 0.41403(15) 0.0413(7) Uani 1 1 d . . . . .
H58 H 1.026504 0.479087 0.435121 0.050 Uiso 1 1 calc R U . . .
C59 C 0.9975(3) 0.3447(2) 0.43645(14) 0.0406(7) Uani 1 1 d . . . . .
H59 H 1.062064 0.343999 0.472969 0.049 Uiso 1 1 calc R U . . .
C60 C 0.9232(3) 0.2635(2) 0.40481(14) 0.0368(6) Uani 1 1 d . . . . .
H60 H 0.938503 0.207478 0.419717 0.044 Uiso 1 1 calc R U . . .
C61 C 0.8284(2) 0.26409(19) 0.35238(13) 0.0290(5) Uani 1 1 d . . . . .
H61 H 0.779751 0.208267 0.331360 0.035 Uiso 1 1 calc R U . . .
C62 C 0.8025(2) 0.34593(17) 0.32955(12) 0.0251(5) Uani 1 1 d . . . . .
C63 C 0.1441(5) 0.1825(3) 0.7842(2) 0.0726(12) Uani 1 1 d . . . . .
H63A H 0.174796 0.178919 0.737287 0.087 Uiso 1 1 calc R U . . .
H63B H 0.053246 0.160203 0.777518 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.16150(12) 0.29602(7) 0.82693(6) 0.0730(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22726(10) 0.11032(7) 0.83047(7) 0.0741(3) Uani 1 1 d . . . . .
C64 C 0.1537(4) 0.4861(4) 0.1801(3) 0.0895(15) Uani 1 1 d . . . . .
H64A H 0.201669 0.442530 0.150510 0.107 Uiso 1 1 calc R U . . .
H64B H 0.200357 0.547816 0.186790 0.107 Uiso 1 1 calc R U . . .
Cl3 Cl 0.00301(11) 0.48908(7) 0.13581(6) 0.0765(3) Uani 1 1 d . . . . .
Cl4 Cl 0.14658(13) 0.45455(13) 0.25869(7) 0.1025(5) Uani 1 1 d . . . . .
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'
Cl Cl 0.3281 0.5435 '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'
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'
P P 0.2543 0.3332 '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'
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
C46 Ir1 C29 90.32(9) . . ?
C46 Ir1 N4 97.50(9) . . ?
C29 Ir1 N4 79.77(9) . . ?
C46 Ir1 N5 79.75(9) . . ?
C29 Ir1 N5 98.37(9) . . ?
N4 Ir1 N5 176.70(7) . . ?
C46 Ir1 N2 97.22(8) . . ?
C29 Ir1 N2 171.96(8) . . ?
N4 Ir1 N2 101.90(7) . . ?
N5 Ir1 N2 80.33(7) . . ?
C46 Ir1 N1 171.97(8) . . ?
C29 Ir1 N1 97.10(8) . . ?
N4 Ir1 N1 80.88(7) . . ?
N5 Ir1 N1 102.10(7) . . ?
N2 Ir1 N1 75.53(7) . . ?
F5 P1 F4 89.92(12) . . ?
F5 P1 F6 179.59(14) . . ?
F4 P1 F6 90.11(13) . . ?
F5 P1 F2 90.45(12) . . ?
F4 P1 F2 90.39(11) . . ?
F6 P1 F2 89.95(12) . . ?
F5 P1 F3 89.95(12) . . ?
F4 P1 F3 179.67(13) . . ?
F6 P1 F3 90.03(12) . . ?
F2 P1 F3 89.91(11) . . ?
F5 P1 F1 90.27(11) . . ?
F4 P1 F1 90.13(11) . . ?
F6 P1 F1 89.33(12) . . ?
F2 P1 F1 179.12(12) . . ?
F3 P1 F1 89.57(11) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Ir1 124.89(17) . . ?
C5 N1 Ir1 116.37(16) . . ?
C10 N2 C6 118.9(2) . . ?
C10 N2 Ir1 123.62(16) . . ?
C6 N2 Ir1 117.19(16) . . ?
C37 N4 C45 118.3(2) . . ?
C37 N4 Ir1 112.97(16) . . ?
C45 N4 Ir1 128.31(16) . . ?
C54 N5 C62 118.2(2) . . ?
C54 N5 Ir1 112.73(16) . . ?
C62 N5 Ir1 128.44(16) . . ?
C17 O1 C20 115.5(2) . . ?
C18 S1 C19 100.70(15) . . ?
C35 S2 C36 89.46(12) . . ?
C52 S3 C53 89.36(12) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 115.5(2) . . ?
C4 C5 C6 123.4(2) . . ?
N2 C6 C7 120.7(2) . . ?
N2 C6 C5 115.3(2) . . ?
C7 C6 C5 124.0(2) . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 116.6(2) . . ?
C10 C9 C11 118.7(2) . . ?
C8 C9 C11 124.7(2) . . ?
N2 C10 C9 123.9(2) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C12 C11 C16 118.1(2) . . ?
C12 C11 C9 120.1(2) . . ?
C16 C11 C9 121.8(2) . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C17 120.3(2) . . ?
C13 C14 C17 121.5(3) . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 O1 123.8(2) . . ?
C18 C17 C14 125.5(2) . . ?
O1 C17 C14 110.7(2) . . ?
C17 C18 C21 125.5(2) . . ?
C17 C18 S1 124.6(2) . . ?
C21 C18 S1 109.7(2) . . ?
C20 C19 S1 110.5(2) . . ?
C20 C19 H19A 109.6 . . ?
S1 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
S1 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O1 C20 C19 112.3(3) . . ?
O1 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
O1 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C26 117.0(3) . . ?
C22 C21 C18 119.7(3) . . ?
C26 C21 C18 123.1(3) . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
N3' C24 C23 133(2) . . ?
N3' C24 C25 109(2) . . ?
C23 C24 C25 116.9(3) . . ?
C23 C24 N3 118.0(8) . . ?
C25 C24 N3 125.1(8) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 121.9(3) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C24 N3 C28 117.0(10) . . ?
C24 N3 C27 122.0(12) . . ?
C28 N3 C27 116.8(11) . . ?
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 . . ?
C24 N3' C28' 122(3) . . ?
C24 N3' C27' 105(3) . . ?
C28' N3' C27' 119(3) . . ?
N3' C27' H27D 109.5 . . ?
N3' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
N3' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N3' C28' H28D 109.5 . . ?
N3' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
N3' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C36 C29 C30 109.8(2) . . ?
C36 C29 Ir1 112.96(17) . . ?
C30 C29 Ir1 137.12(18) . . ?
C31 C30 C35 117.8(2) . . ?
C31 C30 C29 130.3(2) . . ?
C35 C30 C29 112.0(2) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.2(3) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C34 C35 C30 122.1(2) . . ?
C34 C35 S2 125.1(2) . . ?
C30 C35 S2 112.75(18) . . ?
C29 C36 C37 119.1(2) . . ?
C29 C36 S2 116.03(19) . . ?
C37 C36 S2 124.84(19) . . ?
N4 C37 C38 122.4(2) . . ?
N4 C37 C36 113.7(2) . . ?
C38 C37 C36 123.9(2) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C45 119.0(2) . . ?
C39 C40 C41 122.0(3) . . ?
C45 C40 C41 119.0(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
N4 C45 C44 120.7(2) . . ?
N4 C45 C40 120.7(2) . . ?
C44 C45 C40 118.6(2) . . ?
C53 C46 C47 109.8(2) . . ?
C53 C46 Ir1 113.17(18) . . ?
C47 C46 Ir1 136.88(18) . . ?
C48 C47 C52 117.3(2) . . ?
C48 C47 C46 130.5(2) . . ?
C52 C47 C46 112.2(2) . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.9(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 118.4(3) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C51 C52 C47 122.6(3) . . ?
C51 C52 S3 124.8(2) . . ?
C47 C52 S3 112.63(19) . . ?
C46 C53 C54 119.2(2) . . ?
C46 C53 S3 115.91(19) . . ?
C54 C53 S3 124.87(19) . . ?
N5 C54 C55 122.8(2) . . ?
N5 C54 C53 114.0(2) . . ?
C55 C54 C53 123.2(2) . . ?
C56 C55 C54 119.5(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C58 121.7(3) . . ?
C56 C57 C62 119.4(2) . . ?
C58 C57 C62 118.9(3) . . ?
C59 C58 C57 121.9(3) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 119.0(3) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C61 C60 C59 120.9(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
N5 C62 C61 121.3(2) . . ?
N5 C62 C57 120.4(2) . . ?
C61 C62 C57 118.3(2) . . ?
Cl1 C63 Cl2 112.7(3) . . ?
Cl1 C63 H63A 109.0 . . ?
Cl2 C63 H63A 109.0 . . ?
Cl1 C63 H63B 109.0 . . ?
Cl2 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
Cl4 C64 Cl3 113.0(3) . . ?
Cl4 C64 H64A 109.0 . . ?
Cl3 C64 H64A 109.0 . . ?
Cl4 C64 H64B 109.0 . . ?
Cl3 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
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 C46 2.014(2) . ?
Ir1 C29 2.014(2) . ?
Ir1 N4 2.110(2) . ?
Ir1 N5 2.123(2) . ?
Ir1 N2 2.1414(19) . ?
Ir1 N1 2.156(2) . ?
P1 F5 1.587(2) . ?
P1 F4 1.590(2) . ?
P1 F6 1.594(2) . ?
P1 F2 1.5952(19) . ?
P1 F3 1.5954(19) . ?
P1 F1 1.6065(19) . ?
N1 C1 1.346(3) . ?
N1 C5 1.354(3) . ?
N2 C10 1.340(3) . ?
N2 C6 1.350(3) . ?
N4 C37 1.353(3) . ?
N4 C45 1.384(3) . ?
N5 C54 1.350(3) . ?
N5 C62 1.385(3) . ?
O1 C17 1.396(3) . ?
O1 C20 1.423(4) . ?
S1 C18 1.756(3) . ?
S1 C19 1.796(4) . ?
S2 C35 1.736(3) . ?
S2 C36 1.743(2) . ?
S3 C52 1.737(3) . ?
S3 C53 1.747(2) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 C11 1.476(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 C16 1.399(3) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 C17 1.478(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.336(4) . ?
C18 C21 1.492(4) . ?
C19 C20 1.492(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.381(4) . ?
C21 C26 1.388(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 N3' 1.36(4) . ?
C24 C25 1.392(5) . ?
C24 N3 1.419(13) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N3 C28 1.436(11) . ?
N3 C27 1.461(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N3' C28' 1.46(2) . ?
N3' C27' 1.462(18) . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29 C36 1.368(3) . ?
C29 C30 1.455(3) . ?
C30 C31 1.398(4) . ?
C30 C35 1.418(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.434(3) . ?
C37 C38 1.404(4) . ?
C38 C39 1.360(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(4) . ?
C39 H39 0.9500 . ?
C40 C45 1.417(4) . ?
C40 C41 1.418(4) . ?
C41 C42 1.349(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(4) . ?
C44 H44 0.9500 . ?
C46 C53 1.368(4) . ?
C46 C47 1.448(3) . ?
C47 C48 1.402(4) . ?
C47 C52 1.419(4) . ?
C48 C49 1.385(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.369(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(4) . ?
C51 H51 0.9500 . ?
C53 C54 1.434(4) . ?
C54 C55 1.413(4) . ?
C55 C56 1.353(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.406(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.417(4) . ?
C57 C62 1.419(4) . ?
C58 C59 1.360(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.403(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.405(4) . ?
C61 H61 0.9500 . ?
C63 Cl1 1.732(4) . ?
C63 Cl2 1.762(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 Cl4 1.685(5) . ?
C64 Cl3 1.767(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
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 -1.2(4) . . . . ?
Ir1 N1 C1 C2 -176.91(19) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C1 N1 C5 C4 0.8(4) . . . . ?
Ir1 N1 C5 C4 176.9(2) . . . . ?
C1 N1 C5 C6 179.7(2) . . . . ?
Ir1 N1 C5 C6 -4.3(3) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C10 N2 C6 C7 2.7(3) . . . . ?
Ir1 N2 C6 C7 176.52(18) . . . . ?
C10 N2 C6 C5 -176.5(2) . . . . ?
Ir1 N2 C6 C5 -2.7(3) . . . . ?
N1 C5 C6 N2 4.6(3) . . . . ?
C4 C5 C6 N2 -176.6(2) . . . . ?
N1 C5 C6 C7 -174.6(2) . . . . ?
C4 C5 C6 C7 4.2(4) . . . . ?
N2 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C8 177.1(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 3.1(4) . . . . ?
C7 C8 C9 C11 -177.0(2) . . . . ?
C6 N2 C10 C9 -0.4(4) . . . . ?
Ir1 N2 C10 C9 -173.79(18) . . . . ?
C8 C9 C10 N2 -2.5(4) . . . . ?
C11 C9 C10 N2 177.6(2) . . . . ?
C10 C9 C11 C12 -31.6(4) . . . . ?
C8 C9 C11 C12 148.5(3) . . . . ?
C10 C9 C11 C16 147.6(2) . . . . ?
C8 C9 C11 C16 -32.3(4) . . . . ?
C16 C11 C12 C13 -2.5(4) . . . . ?
C9 C11 C12 C13 176.8(2) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 4.2(4) . . . . ?
C12 C13 C14 C17 -177.7(3) . . . . ?
C13 C14 C15 C16 -3.5(4) . . . . ?
C17 C14 C15 C16 178.3(3) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C12 C11 C16 C15 3.2(4) . . . . ?
C9 C11 C16 C15 -176.1(2) . . . . ?
C20 O1 C17 C18 25.2(4) . . . . ?
C20 O1 C17 C14 -153.5(3) . . . . ?
C15 C14 C17 C18 -144.6(3) . . . . ?
C13 C14 C17 C18 37.3(4) . . . . ?
C15 C14 C17 O1 34.1(3) . . . . ?
C13 C14 C17 O1 -143.9(3) . . . . ?
O1 C17 C18 C21 -169.8(3) . . . . ?
C14 C17 C18 C21 8.7(5) . . . . ?
O1 C17 C18 S1 3.4(4) . . . . ?
C14 C17 C18 S1 -178.0(2) . . . . ?
C19 S1 C18 C17 1.7(3) . . . . ?
C19 S1 C18 C21 175.9(2) . . . . ?
C18 S1 C19 C20 -32.9(3) . . . . ?
C17 O1 C20 C19 -61.7(4) . . . . ?
S1 C19 C20 O1 64.7(3) . . . . ?
C17 C18 C21 C22 79.9(4) . . . . ?
S1 C18 C21 C22 -94.2(3) . . . . ?
C17 C18 C21 C26 -106.2(4) . . . . ?
S1 C18 C21 C26 79.8(3) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C18 C21 C22 C23 173.7(3) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C23 C24 N3' 170(2) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C24 N3 -179.1(8) . . . . ?
N3' C24 C25 C26 -174.5(17) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
N3 C24 C25 C26 177.1(8) . . . . ?
C24 C25 C26 C21 2.5(5) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C18 C21 C26 C25 -175.5(3) . . . . ?
C23 C24 N3 C28 163.9(9) . . . . ?
C25 C24 N3 C28 -14.8(16) . . . . ?
C23 C24 N3 C27 7.7(17) . . . . ?
C25 C24 N3 C27 -171.0(12) . . . . ?
C23 C24 N3' C28' 165(3) . . . . ?
C25 C24 N3' C28' -24(3) . . . . ?
C23 C24 N3' C27' 25(4) . . . . ?
C25 C24 N3' C27' -164(2) . . . . ?
C36 C29 C30 C31 177.9(3) . . . . ?
Ir1 C29 C30 C31 -7.1(4) . . . . ?
C36 C29 C30 C35 -1.8(3) . . . . ?
Ir1 C29 C30 C35 173.2(2) . . . . ?
C35 C30 C31 C32 -0.6(4) . . . . ?
C29 C30 C31 C32 179.7(3) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C30 -0.3(4) . . . . ?
C33 C34 C35 S2 178.6(2) . . . . ?
C31 C30 C35 C34 0.9(4) . . . . ?
C29 C30 C35 C34 -179.3(2) . . . . ?
C31 C30 C35 S2 -178.03(19) . . . . ?
C29 C30 C35 S2 1.7(3) . . . . ?
C36 S2 C35 C34 -179.8(3) . . . . ?
C36 S2 C35 C30 -0.9(2) . . . . ?
C30 C29 C36 C37 -178.4(2) . . . . ?
Ir1 C29 C36 C37 5.2(3) . . . . ?
C30 C29 C36 S2 1.2(3) . . . . ?
Ir1 C29 C36 S2 -175.12(12) . . . . ?
C35 S2 C36 C29 -0.2(2) . . . . ?
C35 S2 C36 C37 179.4(2) . . . . ?
C45 N4 C37 C38 -5.1(3) . . . . ?
Ir1 N4 C37 C38 167.7(2) . . . . ?
C45 N4 C37 C36 175.6(2) . . . . ?
Ir1 N4 C37 C36 -11.6(3) . . . . ?
C29 C36 C37 N4 4.6(3) . . . . ?
S2 C36 C37 N4 -175.06(18) . . . . ?
C29 C36 C37 C38 -174.7(2) . . . . ?
S2 C36 C37 C38 5.7(4) . . . . ?
N4 C37 C38 C39 0.4(4) . . . . ?
C36 C37 C38 C39 179.6(3) . . . . ?
C37 C38 C39 C40 3.5(4) . . . . ?
C38 C39 C40 C45 -2.7(4) . . . . ?
C38 C39 C40 C41 177.1(3) . . . . ?
C39 C40 C41 C42 -179.2(3) . . . . ?
C45 C40 C41 C42 0.5(4) . . . . ?
C40 C41 C42 C43 2.6(5) . . . . ?
C41 C42 C43 C44 -2.3(5) . . . . ?
C42 C43 C44 C45 -1.2(5) . . . . ?
C37 N4 C45 C44 -172.0(2) . . . . ?
Ir1 N4 C45 C44 16.4(3) . . . . ?
C37 N4 C45 C40 5.9(3) . . . . ?
Ir1 N4 C45 C40 -165.72(18) . . . . ?
C43 C44 C45 N4 -177.8(3) . . . . ?
C43 C44 C45 C40 4.3(4) . . . . ?
C39 C40 C45 N4 -2.1(4) . . . . ?
C41 C40 C45 N4 178.2(2) . . . . ?
C39 C40 C45 C44 175.8(3) . . . . ?
C41 C40 C45 C44 -4.0(4) . . . . ?
C53 C46 C47 C48 177.4(3) . . . . ?
Ir1 C46 C47 C48 -6.8(4) . . . . ?
C53 C46 C47 C52 -0.9(3) . . . . ?
Ir1 C46 C47 C52 174.8(2) . . . . ?
C52 C47 C48 C49 0.5(4) . . . . ?
C46 C47 C48 C49 -177.8(3) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C48 C49 C50 C51 0.9(5) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C50 C51 C52 C47 -0.6(5) . . . . ?
C50 C51 C52 S3 177.9(3) . . . . ?
C48 C47 C52 C51 0.3(4) . . . . ?
C46 C47 C52 C51 178.9(3) . . . . ?
C48 C47 C52 S3 -178.3(2) . . . . ?
C46 C47 C52 S3 0.3(3) . . . . ?
C53 S3 C52 C51 -178.3(3) . . . . ?
C53 S3 C52 C47 0.3(2) . . . . ?
C47 C46 C53 C54 180.0(2) . . . . ?
Ir1 C46 C53 C54 3.1(3) . . . . ?
C47 C46 C53 S3 1.2(3) . . . . ?
Ir1 C46 C53 S3 -175.64(12) . . . . ?
C52 S3 C53 C46 -0.9(2) . . . . ?
C52 S3 C53 C54 -179.6(2) . . . . ?
C62 N5 C54 C55 -3.9(3) . . . . ?
Ir1 N5 C54 C55 167.9(2) . . . . ?
C62 N5 C54 C53 177.5(2) . . . . ?
Ir1 N5 C54 C53 -10.7(3) . . . . ?
C46 C53 C54 N5 5.4(3) . . . . ?
S3 C53 C54 N5 -175.92(18) . . . . ?
C46 C53 C54 C55 -173.2(2) . . . . ?
S3 C53 C54 C55 5.5(4) . . . . ?
N5 C54 C55 C56 0.3(4) . . . . ?
C53 C54 C55 C56 178.8(3) . . . . ?
C54 C55 C56 C57 2.6(4) . . . . ?
C55 C56 C57 C58 176.9(3) . . . . ?
C55 C56 C57 C62 -1.8(4) . . . . ?
C56 C57 C58 C59 -177.7(3) . . . . ?
C62 C57 C58 C59 1.1(4) . . . . ?
C57 C58 C59 C60 0.6(4) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C54 N5 C62 C61 -173.5(2) . . . . ?
Ir1 N5 C62 C61 16.1(3) . . . . ?
C54 N5 C62 C57 4.6(3) . . . . ?
Ir1 N5 C62 C57 -165.78(18) . . . . ?
C60 C61 C62 N5 -179.7(2) . . . . ?
C60 C61 C62 C57 2.2(4) . . . . ?
C56 C57 C62 N5 -1.8(4) . . . . ?
C58 C57 C62 N5 179.4(2) . . . . ?
C56 C57 C62 C61 176.4(2) . . . . ?
C58 C57 C62 C61 -2.4(4) . . . . ?
