#------------------------------------------------------------------------------
#$Date: 2021-11-04 15:36:26 +0100 (Thu 04 de Nov de 2021) $
#$Revision: 270302 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/91/7129199.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_7129199
loop_
_publ_author_name
'Shanahan, J. P.'
'Moore, C. M.'
'Kampf, Jeff W.'
'Szymczak, N. K.'
_publ_section_title
;
 Modulation of H⁺/H⁻ exchange in iridium-hydride
 2-hydroxypyridine complexes by remote Lewis acids.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11705
_journal_page_last               11708
_journal_paper_doi               10.1039/d1cc04778g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
;
	2(C51 H42 Ir N3 O2 P2), (C4 H10 O), 1.5(C H2 Cl2) [+ solvent]
;
_chemical_formula_sum            'C53.75 H48.5 Cl1.5 Ir N3 O2.5 P2'
_chemical_formula_weight         1083.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.95100(10)
_cell_length_b                   27.4111(2)
_cell_length_c                   23.76380(10)
_cell_measurement_reflns_used    66886
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      73.2190
_cell_measurement_theta_min      2.4840
_cell_volume                     10101.10(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            302176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.135
_diffrn_reflns_theta_min         3.037
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    6.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         20398
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0747P)²+36.5240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17811
_reflns_number_total             20398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04778g2.cif
_cod_data_source_block           cm4119_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C53.75 H48.50 Cl1.50 Ir N3 O2.50 P2'
_cod_database_code               7129199
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.876
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'
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 0.82176(2) 0.74643(2) 0.22232(2) 0.02093(7) Uani 1 1 d D . . . .
H1B H 0.9113(11) 0.759(2) 0.227(3) 0.032(11) Uiso 1 1 d D U . . .
H1A H 0.805(4) 0.7974(6) 0.231(2) 0.032(11) Uiso 1 1 d D U . . .
Ir2 Ir 0.17523(2) 0.32814(2) 0.27334(2) 0.02289(7) Uani 1 1 d D . . . .
H2A H 0.189(4) 0.2759(4) 0.274(3) 0.040(12) Uiso 1 1 d D U . . .
H2B H 0.0844(10) 0.318(2) 0.267(3) 0.040(12) Uiso 1 1 d D U . . .
P1 P 0.80111(8) 0.75123(4) 0.12423(5) 0.0228(2) Uani 1 1 d . . . . .
P2 P 0.86635(8) 0.74657(4) 0.32161(5) 0.0221(2) Uani 1 1 d . . . . .
P3 P 0.12923(8) 0.32164(5) 0.17466(5) 0.0256(2) Uani 1 1 d . . . . .
P4 P 0.20063(8) 0.32868(4) 0.37262(5) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.6439(2) 0.80250(13) 0.22129(16) 0.0311(8) Uani 1 1 d . . . . .
H1 H 0.697(5) 0.806(2) 0.218(3) 0.042(18) Uiso 1 1 d . . . . .
O2 O 0.6309(3) 0.45341(16) 0.2737(2) 0.0562(13) Uani 1 1 d . . . . .
O3 O 0.3531(3) 0.27124(14) 0.27781(16) 0.0343(8) Uani 1 1 d . . . . .
H3 H 0.291(6) 0.270(4) 0.272(4) 0.09(3) Uiso 1 1 d . . . . .
O4 O 0.3686(3) 0.61845(15) 0.20980(18) 0.0423(9) Uani 1 1 d . . . . .
N1 N 0.6925(2) 0.72407(14) 0.22299(16) 0.0213(8) Uani 1 1 d . . . . .
N2 N 0.7483(3) 0.59735(15) 0.23000(17) 0.0260(8) Uani 1 1 d . . . . .
N3 N 0.7275(3) 0.50519(17) 0.2497(2) 0.0346(10) Uani 1 1 d D . . . .
H3N H 0.693(3) 0.5301(15) 0.252(3) 0.034(16) Uiso 1 1 d D . . . .
N4 N 0.3045(2) 0.35003(14) 0.27299(16) 0.0221(8) Uani 1 1 d . . . . .
N5 N 0.2503(2) 0.47702(15) 0.26172(17) 0.0253(8) Uani 1 1 d . . . . .
N6 N 0.2701(3) 0.56781(16) 0.23421(19) 0.0301(9) Uani 1 1 d . . . . .
H6N H 0.307(4) 0.545(2) 0.240(3) 0.036(17) Uiso 1 1 d . . . . .
C1 C 0.6277(3) 0.75442(17) 0.2219(2) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.5442(3) 0.7380(2) 0.2223(2) 0.0309(11) Uani 1 1 d . . . . .
H2 H 0.497908 0.760211 0.220280 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5322(3) 0.68897(19) 0.2256(2) 0.0293(10) Uani 1 1 d . . . . .
H3A H 0.476676 0.676722 0.226211 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6000(3) 0.65664(18) 0.2280(2) 0.0267(10) Uani 1 1 d . . . . .
H4 H 0.591739 0.622494 0.230950 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6790(3) 0.67511(17) 0.22617(19) 0.0224(9) Uani 1 1 d . . . . .
C6 C 0.7556(3) 0.64540(17) 0.22555(19) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.8315(3) 0.66979(17) 0.2206(2) 0.0243(10) Uani 1 1 d . . . . .
C8 C 0.8994(3) 0.63944(18) 0.2157(2) 0.0294(10) Uani 1 1 d . . . . .
H8 H 0.951587 0.653094 0.210076 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8909(3) 0.5891(2) 0.2191(3) 0.0352(12) Uani 1 1 d . . . . .
H9 H 0.937183 0.568513 0.215581 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8157(3) 0.5690(2) 0.2277(2) 0.0296(10) Uani 1 1 d . . . . .
C11 C 0.8035(3) 0.51677(19) 0.2360(2) 0.0327(11) Uani 1 1 d . . . . .
C12 C 0.8593(4) 0.4796(2) 0.2331(3) 0.0390(12) Uani 1 1 d . . . . .
H12 H 0.912257 0.486074 0.222732 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8375(4) 0.4315(2) 0.2455(3) 0.0456(14) Uani 1 1 d . . . . .
H13 H 0.877062 0.405746 0.244584 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7617(5) 0.4215(2) 0.2587(3) 0.0493(16) Uani 1 1 d . . . . .
H14 H 0.748067 0.388769 0.266277 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7017(4) 0.4594(2) 0.2615(3) 0.0416(13) Uani 1 1 d . . . . .
C16 C 0.6932(3) 0.7308(2) 0.0889(2) 0.0296(10) Uani 1 1 d . . . . .
C17 C 0.6712(4) 0.6813(2) 0.0851(2) 0.0362(12) Uani 1 1 d . . . . .
H17 H 0.714777 0.657093 0.094210 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5845(4) 0.6679(3) 0.0678(2) 0.0447(15) Uani 1 1 d . . . . .
H18 H 0.569502 0.634325 0.064361 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5213(4) 0.7023(3) 0.0558(2) 0.0463(16) Uani 1 1 d . . . . .
H19 H 0.462686 0.692425 0.044148 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5413(4) 0.7512(3) 0.0603(3) 0.0436(15) Uani 1 1 d . . . . .
H20 H 0.496847 0.775062 0.052460 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6279(3) 0.7653(2) 0.0766(2) 0.0365(12) Uani 1 1 d . . . . .
H21 H 0.642166 0.799042 0.079191 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8783(3) 0.71643(18) 0.0939(2) 0.0263(10) Uani 1 1 d . . . . .
C23 C 0.8539(4) 0.6835(2) 0.0481(2) 0.0329(11) Uani 1 1 d . . . . .
H23 H 0.794504 0.678323 0.030975 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9165(4) 0.6584(2) 0.0276(2) 0.0416(13) Uani 1 1 d . . . . .
H24 H 0.899467 0.634923 -0.002331 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0027(4) 0.6671(2) 0.0502(3) 0.0410(13) Uani 1 1 d . . . . .
H25 H 1.044922 0.650288 0.035342 0.049 Uiso 1 1 calc R U . . .
C26 C 1.0278(4) 0.7006(2) 0.0947(2) 0.0378(12) Uani 1 1 d . . . . .
H26 H 1.087270 0.706944 0.110273 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9658(3) 0.7249(2) 0.1166(2) 0.0328(11) Uani 1 1 d . . . . .
H27 H 0.983345 0.747558 0.147393 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8096(3) 0.81154(19) 0.0913(2) 0.0279(10) Uani 1 1 d . . . . .
C29 C 0.8087(3) 0.8148(2) 0.0323(2) 0.0318(11) Uani 1 1 d . . . . .
H29 H 0.804751 0.785940 0.009771 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8136(3) 0.8594(2) 0.0068(2) 0.0339(11) Uani 1 1 d . . . . .
H30 H 0.813683 0.860942 -0.033122 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8184(4) 0.9020(2) 0.0386(2) 0.0379(12) Uani 1 1 d . . . . .
H31 H 0.819841 0.932790 0.020421 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8210(5) 0.8993(2) 0.0973(3) 0.0500(16) Uani 1 1 d . . . . .
H32 H 0.825040 0.928250 0.119759 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8178(4) 0.8538(2) 0.1231(2) 0.0388(12) Uani 1 1 d . . . . .
H33 H 0.821343 0.852107 0.163530 0.047 Uiso 1 1 calc R U . . .
C34 C 0.7934(3) 0.71139(18) 0.35462(19) 0.0252(9) Uani 1 1 d . . . . .
C35 C 0.8053(3) 0.66146(19) 0.3651(2) 0.0290(10) Uani 1 1 d . . . . .
H35 H 0.856821 0.646128 0.360712 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7424(4) 0.6343(2) 0.3820(2) 0.0340(11) Uani 1 1 d . . . . .
H36 H 0.751701 0.600556 0.390282 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6662(3) 0.6557(2) 0.3869(2) 0.0339(11) Uani 1 1 d . . . . .
H37 H 0.623026 0.636634 0.397975 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6524(3) 0.7056(2) 0.3755(2) 0.0326(11) Uani 1 1 d . . . . .
H38 H 0.600087 0.720589 0.378855 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7156(3) 0.73253(19) 0.35956(19) 0.0275(10) Uani 1 1 d . . . . .
H39 H 0.706315 0.766333 0.351667 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8767(3) 0.80610(18) 0.3581(2) 0.0263(10) Uani 1 1 d . . . . .
C41 C 0.9034(3) 0.84588(19) 0.3301(2) 0.0321(11) Uani 1 1 d . . . . .
H41 H 0.912659 0.841922 0.292269 0.039 Uiso 1 1 calc R U . . .
C42 C 0.9167(4) 0.8915(2) 0.3570(2) 0.0356(12) Uani 1 1 d . . . . .
H42 H 0.935199 0.918235 0.337516 0.043 Uiso 1 1 calc R U . . .
C43 C 0.9031(3) 0.89762(19) 0.4117(2) 0.0333(11) Uani 1 1 d . . . . .
H43 H 0.912498 0.928515 0.430235 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8755(4) 0.8584(2) 0.4396(2) 0.0341(11) Uani 1 1 d . . . . .
H44 H 0.865110 0.862824 0.477012 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8627(3) 0.8127(2) 0.4135(2) 0.0305(10) Uani 1 1 d . . . . .
H45 H 0.844564 0.786076 0.433262 0.037 Uiso 1 1 calc R U . . .
C46 C 0.9733(3) 0.72060(18) 0.3515(2) 0.0289(10) Uani 1 1 d . . . . .
C47 C 1.0340(3) 0.7181(2) 0.3182(2) 0.0307(10) Uani 1 1 d . . . . .
H47 H 1.018338 0.727638 0.278662 0.037 Uiso 1 1 calc R U . . .
C48 C 1.1165(4) 0.7021(2) 0.3415(2) 0.0404(13) Uani 1 1 d . . . . .
H48 H 1.158036 0.702120 0.318673 0.048 Uiso 1 1 calc R U . . .
C49 C 1.1391(4) 0.6860(3) 0.3979(3) 0.0477(15) Uani 1 1 d . . . . .
H49 H 1.194978 0.672981 0.413233 0.057 Uiso 1 1 calc R U . . .
C50 C 1.0802(4) 0.6888(3) 0.4324(2) 0.0467(15) Uani 1 1 d . . . . .
H50 H 1.096402 0.678738 0.471657 0.056 Uiso 1 1 calc R U . . .
C51 C 0.9975(3) 0.7064(2) 0.4095(2) 0.0352(12) Uani 1 1 d . . . . .
H51 H 0.957413 0.708805 0.433372 0.042 Uiso 1 1 calc R U . . .
C52 C 0.3695(3) 0.31924(18) 0.2748(2) 0.0274(10) Uani 1 1 d . . . . .
C53 C 0.4523(4) 0.3353(2) 0.2737(2) 0.0339(11) Uani 1 1 d . . . . .
H53 H 0.497982 0.312764 0.274854 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4653(3) 0.3842(2) 0.2710(2) 0.0328(11) Uani 1 1 d . . . . .
H54 H 0.520931 0.395988 0.270186 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3989(3) 0.41703(19) 0.2695(2) 0.0273(10) Uani 1 1 d . . . . .
H55 H 0.408383 0.451144 0.267675 0.033 Uiso 1 1 calc R U . . .
C56 C 0.3183(3) 0.39889(17) 0.27067(19) 0.0235(9) Uani 1 1 d . . . . .
C57 C 0.2415(3) 0.42879(17) 0.26821(19) 0.0231(9) Uani 1 1 d . . . . .
C58 C 0.1641(3) 0.40438(18) 0.2696(2) 0.0257(10) Uani 1 1 d . . . . .
C59 C 0.0942(3) 0.43541(19) 0.2678(2) 0.0319(11) Uani 1 1 d . . . . .
H59 H 0.040285 0.421969 0.270407 0.038 Uiso 1 1 calc R U . . .
C60 C 0.1017(3) 0.4853(2) 0.2623(3) 0.0364(12) Uani 1 1 d . . . . .
H60 H 0.053465 0.505940 0.261179 0.044 Uiso 1 1 calc R U . . .
C61 C 0.1808(3) 0.50533(19) 0.2585(2) 0.0287(10) Uani 1 1 d . . . . .
C62 C 0.1929(3) 0.55713(19) 0.2461(2) 0.0314(11) Uani 1 1 d . . . . .
C63 C 0.1336(4) 0.5935(2) 0.2429(3) 0.0362(12) Uani 1 1 d . . . . .
H63 H 0.079754 0.587428 0.252166 0.043 Uiso 1 1 calc R U . . .
C64 C 0.1539(4) 0.6406(2) 0.2254(2) 0.0356(12) Uani 1 1 d . . . . .
H64 H 0.112436 0.666007 0.221977 0.043 Uiso 1 1 calc R U . . .
C65 C 0.2311(4) 0.6501(2) 0.2134(2) 0.0372(12) Uani 1 1 d . . . . .
H65 H 0.242795 0.682021 0.201586 0.045 Uiso 1 1 calc R U . . .
C66 C 0.2950(4) 0.6134(2) 0.2181(2) 0.0344(11) Uani 1 1 d . . . . .
C67 C 0.0961(3) 0.26170(19) 0.1423(2) 0.0279(10) Uani 1 1 d . . . . .
C68 C 0.1097(4) 0.2185(2) 0.1740(2) 0.0326(11) Uani 1 1 d . . . . .
H68 H 0.135958 0.219383 0.214245 0.039 Uiso 1 1 calc R U . . .
C69 C 0.0850(4) 0.1739(2) 0.1467(3) 0.0386(12) Uani 1 1 d . . . . .
H69 H 0.093562 0.144627 0.168740 0.046 Uiso 1 1 calc R U . . .
C70 C 0.0480(4) 0.1719(2) 0.0879(2) 0.0369(12) Uani 1 1 d . . . . .
H70 H 0.032692 0.141394 0.069396 0.044 Uiso 1 1 calc R U . . .
C71 C 0.0333(3) 0.2150(2) 0.0562(2) 0.0336(11) Uani 1 1 d . . . . .
H71 H 0.007326 0.214106 0.015891 0.040 Uiso 1 1 calc R U . . .
C72 C 0.0569(3) 0.2595(2) 0.0836(2) 0.0324(11) Uani 1 1 d . . . . .
H72 H 0.046046 0.288818 0.061836 0.039 Uiso 1 1 calc R U . . .
C73 C 0.2100(4) 0.3401(2) 0.1356(2) 0.0379(13) Uani 1 1 d . . . . .
C74 C 0.2548(3) 0.3056(3) 0.1115(2) 0.0421(14) Uani 1 1 d . . . . .
H74 H 0.238453 0.272273 0.111161 0.050 Uiso 1 1 calc R U . . .
C75 C 0.3240(4) 0.3192(3) 0.0875(3) 0.0574(19) Uani 1 1 d . . . . .
H75 H 0.354200 0.295183 0.071212 0.069 Uiso 1 1 calc R U . . .
C76 C 0.3476(4) 0.3673(3) 0.0878(3) 0.060(2) Uani 1 1 d . . . . .
H76 H 0.393595 0.376688 0.070981 0.072 Uiso 1 1 calc R U . . .
C77 C 0.3058(5) 0.4016(3) 0.1119(3) 0.065(2) Uani 1 1 d . . . . .
H77 H 0.323479 0.434700 0.112305 0.078 Uiso 1 1 calc R U . . .
C78 C 0.2359(5) 0.3887(3) 0.1367(2) 0.0503(17) Uani 1 1 d . . . . .
H78 H 0.207140 0.412947 0.153740 0.060 Uiso 1 1 calc R U . . .
C79 C 0.0304(3) 0.35627(19) 0.1430(2) 0.0304(11) Uani 1 1 d . . . . .
C80 C -0.0452(4) 0.3423(2) 0.1592(3) 0.0386(12) Uani 1 1 d . . . . .
H80 H -0.042899 0.316805 0.186589 0.046 Uiso 1 1 calc R U . . .
C81 C -0.1223(4) 0.3648(2) 0.1360(3) 0.0428(14) Uani 1 1 d . . . . .
H81 H -0.172839 0.354838 0.147536 0.051 Uiso 1 1 calc R U . . .
C82 C -0.1269(4) 0.4017(2) 0.0963(3) 0.0483(15) Uani 1 1 d . . . . .
H82 H -0.180574 0.417016 0.080258 0.058 Uiso 1 1 calc R U . . .
C83 C -0.0533(5) 0.4165(2) 0.0795(3) 0.0512(16) Uani 1 1 d . . . . .
H83 H -0.056220 0.442267 0.052412 0.061 Uiso 1 1 calc R U . . .
C84 C 0.0249(4) 0.3933(2) 0.1027(2) 0.0409(13) Uani 1 1 d . . . . .
H84 H 0.075129 0.402994 0.090584 0.049 Uiso 1 1 calc R U . . .
C85 C 0.2239(3) 0.27023(19) 0.4111(2) 0.0282(10) Uani 1 1 d . . . . .
C86 C 0.1846(3) 0.2278(2) 0.3846(2) 0.0302(10) Uani 1 1 d . . . . .
H86 H 0.146263 0.229835 0.347499 0.036 Uiso 1 1 calc R U . . .
C87 C 0.2009(4) 0.1825(2) 0.4120(2) 0.0350(11) Uani 1 1 d . . . . .
H87 H 0.173006 0.153998 0.394027 0.042 Uiso 1 1 calc R U . . .
C88 C 0.2585(4) 0.1795(2) 0.4659(2) 0.0351(12) Uani 1 1 d . . . . .
H88 H 0.271732 0.148679 0.484092 0.042 Uiso 1 1 calc R U . . .
C89 C 0.2966(4) 0.2214(2) 0.4931(2) 0.0344(11) Uani 1 1 d . . . . .
H89 H 0.334593 0.219218 0.530320 0.041 Uiso 1 1 calc R U . . .
C90 C 0.2793(3) 0.2666(2) 0.4662(2) 0.0306(10) Uani 1 1 d . . . . .
H90 H 0.305329 0.295148 0.485242 0.037 Uiso 1 1 calc R U . . .
C91 C 0.2947(3) 0.36564(19) 0.4050(2) 0.0285(10) Uani 1 1 d . . . . .
C92 C 0.3768(3) 0.3457(2) 0.4093(2) 0.0319(11) Uani 1 1 d . . . . .
H92 H 0.382398 0.312525 0.399240 0.038 Uiso 1 1 calc R U . . .
C93 C 0.4502(4) 0.3743(2) 0.4283(2) 0.0429(14) Uani 1 1 d . . . . .
H93 H 0.505769 0.360424 0.431572 0.051 Uiso 1 1 calc R U . . .
C94 C 0.4424(4) 0.4232(3) 0.4426(3) 0.0491(16) Uani 1 1 d . . . . .
H94 H 0.492477 0.442640 0.455925 0.059 Uiso 1 1 calc R U . . .
C95 C 0.3606(4) 0.4435(3) 0.4371(3) 0.0497(15) Uani 1 1 d . . . . .
H95 H 0.354853 0.476809 0.446428 0.060 Uiso 1 1 calc R U . . .
C96 C 0.2878(4) 0.4149(2) 0.4179(2) 0.0402(13) Uani 1 1 d . . . . .
H96 H 0.232268 0.429105 0.413602 0.048 Uiso 1 1 calc R U . . .
C97 C 0.1149(3) 0.35362(18) 0.4042(2) 0.0281(10) Uani 1 1 d . . . . .
C98 C 0.0322(3) 0.36143(19) 0.3700(2) 0.0290(10) Uani 1 1 d . . . . .
H98 H 0.020261 0.354286 0.329788 0.035 Uiso 1 1 calc R U . . .
C99 C -0.0328(4) 0.3795(2) 0.3940(2) 0.0358(12) Uani 1 1 d . . . . .
H99 H -0.088665 0.385185 0.370184 0.043 Uiso 1 1 calc R U . . .
C100 C -0.0162(4) 0.3893(2) 0.4527(3) 0.0398(13) Uani 1 1 d . . . . .
H100 H -0.060537 0.401733 0.469304 0.048 Uiso 1 1 calc R U . . .
C101 C 0.0656(4) 0.3809(2) 0.4873(2) 0.0399(13) Uani 1 1 d . . . . .
H101 H 0.076925 0.387615 0.527580 0.048 Uiso 1 1 calc R U . . .
C102 C 0.1311(4) 0.3628(2) 0.4635(2) 0.0343(11) Uani 1 1 d . . . . .
H102 H 0.186645 0.356709 0.487552 0.041 Uiso 1 1 calc R U . . .
C105 C 0.7860(9) 0.5353(5) 0.0294(5) 0.136(6) Uani 1 1 d D . . . .
H10A H 0.781433 0.561895 0.001284 0.204 Uiso 1 1 calc R U . . .
H10B H 0.733676 0.534323 0.044295 0.204 Uiso 1 1 calc R U . . .
H10C H 0.792451 0.504204 0.010444 0.204 Uiso 1 1 calc R U . . .
C106 C 0.8631(6) 0.5436(4) 0.0786(4) 0.101(3) Uani 1 1 d D . . . .
H10D H 0.860380 0.576833 0.094319 0.121 Uiso 1 1 calc R U . . .
H10E H 0.862254 0.519913 0.109912 0.121 Uiso 1 1 calc R U . . .
O5 O 0.9441(5) 0.5379(2) 0.0592(3) 0.094(2) Uani 1 1 d D . . . .
C107 C 1.0212(6) 0.5416(4) 0.1061(4) 0.097(4) Uani 1 1 d D . . . .
H10F H 1.018505 0.516909 0.136022 0.116 Uiso 1 1 calc R U . . .
H10G H 1.023518 0.574238 0.124116 0.116 Uiso 1 1 calc R U . . .
C108 C 1.1028(8) 0.5335(5) 0.0839(4) 0.117(5) Uani 1 1 d D . . . .
H10H H 1.105537 0.499308 0.072337 0.175 Uiso 1 1 calc R U . . .
H10I H 1.153610 0.541218 0.114742 0.175 Uiso 1 1 calc R U . . .
H10J H 1.101440 0.554689 0.050548 0.175 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48566(13) 0.55338(7) 0.30021(8) 0.0636(4) Uani 1 1 d D U . . .
Cl2 Cl 0.5797(2) 0.53230(7) 0.41779(9) 0.0921(8) Uani 1 1 d D U . . .
C120 C 0.5284(6) 0.5074(3) 0.3511(3) 0.067(2) Uani 1 1 d D U . . .
H12A H 0.481250 0.485648 0.356350 0.081 Uiso 1 1 calc R U . . .
H12B H 0.570206 0.487441 0.336156 0.081 Uiso 1 1 calc R U . . .
Cl3 Cl 0.5587(3) 0.53360(12) 0.1284(2) 0.0706(11) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.3780(2) 0.54676(13) 0.07449(16) 0.0645(10) Uani 0.5 1 d D U P A 1
C121 C 0.4631(6) 0.5621(6) 0.1318(6) 0.062(4) Uani 0.5 1 d D U P A 1
H12C H 0.471661 0.597870 0.131991 0.074 Uiso 0.5 1 calc R U P A 1
H12D H 0.448096 0.553042 0.168545 0.074 Uiso 0.5 1 calc R U P A 1
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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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'
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
C7 Ir1 N1 77.98(17) . . ?
C7 Ir1 P1 91.77(13) . . ?
N1 Ir1 P1 96.59(10) . . ?
C7 Ir1 P2 90.89(13) . . ?
N1 Ir1 P2 93.40(10) . . ?
P1 Ir1 P2 169.99(4) . . ?
C7 Ir1 H1B 100(2) . . ?
N1 Ir1 H1B 175(2) . . ?
P1 Ir1 H1B 88(2) . . ?
P2 Ir1 H1B 82(2) . . ?
C7 Ir1 H1A 169(2) . . ?
N1 Ir1 H1A 93(2) . . ?
P1 Ir1 H1A 96(2) . . ?
P2 Ir1 H1A 83(2) . . ?
H1B Ir1 H1A 88(3) . . ?
C58 Ir2 N4 78.10(17) . . ?
C58 Ir2 P3 91.76(13) . . ?
N4 Ir2 P3 95.45(10) . . ?
C58 Ir2 P4 91.69(13) . . ?
N4 Ir2 P4 93.65(10) . . ?
P3 Ir2 P4 170.75(4) . . ?
C58 Ir2 H2A 175(2) . . ?
N4 Ir2 H2A 98(2) . . ?
P3 Ir2 H2A 87(2) . . ?
P4 Ir2 H2A 90(2) . . ?
C58 Ir2 H2B 97(2) . . ?
N4 Ir2 H2B 172(3) . . ?
P3 Ir2 H2B 79(2) . . ?
P4 Ir2 H2B 92(2) . . ?
H2A Ir2 H2B 87(3) . . ?
C16 P1 C22 108.0(2) . . ?
C16 P1 C28 103.6(2) . . ?
C22 P1 C28 100.2(2) . . ?
C16 P1 Ir1 110.41(16) . . ?
C22 P1 Ir1 115.00(16) . . ?
C28 P1 Ir1 118.50(16) . . ?
C34 P2 C46 104.9(2) . . ?
C34 P2 C40 105.2(2) . . ?
C46 P2 C40 100.9(2) . . ?
C34 P2 Ir1 111.42(15) . . ?
C46 P2 Ir1 115.72(16) . . ?
C40 P2 Ir1 117.25(16) . . ?
C73 P3 C67 101.7(3) . . ?
C73 P3 C79 106.7(3) . . ?
C67 P3 C79 98.9(2) . . ?
C73 P3 Ir2 113.76(17) . . ?
C67 P3 Ir2 119.27(16) . . ?
C79 P3 Ir2 114.53(16) . . ?
C91 P4 C97 103.8(2) . . ?
C91 P4 C85 102.9(2) . . ?
C97 P4 C85 101.8(2) . . ?
C91 P4 Ir2 111.47(16) . . ?
C97 P4 Ir2 116.87(16) . . ?
C85 P4 Ir2 118.13(16) . . ?
C1 O1 H1 108(4) . . ?
C52 O3 H3 103(6) . . ?
C1 N1 C5 119.2(4) . . ?
C1 N1 Ir1 124.4(3) . . ?
C5 N1 Ir1 116.3(3) . . ?
C6 N2 C10 119.1(4) . . ?
C11 N3 C15 126.1(5) . . ?
C11 N3 H3N 116(4) . . ?
C15 N3 H3N 118(4) . . ?
C52 N4 C56 119.6(4) . . ?
C52 N4 Ir2 124.3(3) . . ?
C56 N4 Ir2 116.1(3) . . ?
C61 N5 C57 117.9(4) . . ?
C62 N6 C66 125.6(5) . . ?
C62 N6 H6N 116(4) . . ?
C66 N6 H6N 118(4) . . ?
N1 C1 O1 117.8(4) . . ?
N1 C1 C2 122.3(4) . . ?
O1 C1 C2 119.9(4) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 113.7(4) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C7 124.7(4) . . ?
N2 C6 C5 117.4(4) . . ?
C7 C6 C5 118.0(4) . . ?
C8 C7 C6 115.0(4) . . ?
C8 C7 Ir1 131.3(4) . . ?
C6 C7 Ir1 113.7(3) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C9 120.5(5) . . ?
N2 C10 C11 115.5(4) . . ?
C9 C10 C11 124.0(5) . . ?
C12 C11 N3 117.7(5) . . ?
C12 C11 C10 127.9(5) . . ?
N3 C11 C10 114.4(5) . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
O2 C15 N3 120.1(6) . . ?
O2 C15 C14 125.0(6) . . ?
N3 C15 C14 114.9(5) . . ?
C21 C16 C17 118.8(5) . . ?
C21 C16 P1 118.1(4) . . ?
C17 C16 P1 121.7(4) . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 120.9(6) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C27 C22 C23 118.8(5) . . ?
C27 C22 P1 117.7(4) . . ?
C23 C22 P1 123.5(4) . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 118.3(5) . . ?
C33 C28 P1 122.0(4) . . ?
C29 C28 P1 119.8(4) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 121.4(5) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C39 118.5(4) . . ?
C35 C34 P2 121.4(4) . . ?
C39 C34 P2 119.0(4) . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C34 121.6(5) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C41 C40 C45 118.8(5) . . ?
C41 C40 P2 118.2(4) . . ?
C45 C40 P2 122.9(4) . . ?
C40 C41 C42 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 119.9(5) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C47 C46 C51 118.8(5) . . ?
C47 C46 P2 120.5(4) . . ?
C51 C46 P2 120.5(4) . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.2(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 119.9(5) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
N4 C52 O3 117.5(4) . . ?
N4 C52 C53 122.2(5) . . ?
O3 C52 C53 120.3(4) . . ?
C54 C53 C52 117.7(5) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C53 C54 C55 121.3(5) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 118.3(5) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
N4 C56 C55 120.9(4) . . ?
N4 C56 C57 114.3(4) . . ?
C55 C56 C57 124.8(4) . . ?
N5 C57 C58 125.9(4) . . ?
N5 C57 C56 116.5(4) . . ?
C58 C57 C56 117.5(4) . . ?
C59 C58 C57 114.1(5) . . ?
C59 C58 Ir2 131.9(4) . . ?
C57 C58 Ir2 114.0(3) . . ?
C60 C59 C58 121.3(5) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 119.6(5) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
N5 C61 C60 121.1(5) . . ?
N5 C61 C62 115.1(4) . . ?
C60 C61 C62 123.7(5) . . ?
N6 C62 C63 118.8(5) . . ?
N6 C62 C61 114.7(5) . . ?
C63 C62 C61 126.5(5) . . ?
C62 C63 C64 118.6(5) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 121.3(5) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 121.3(5) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
O4 C66 N6 119.1(5) . . ?
O4 C66 C65 126.5(5) . . ?
N6 C66 C65 114.4(5) . . ?
C72 C67 C68 118.8(5) . . ?
C72 C67 P3 118.5(4) . . ?
C68 C67 P3 122.7(4) . . ?
C67 C68 C69 120.1(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.7(5) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.4(5) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 119.8(5) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C67 C72 C71 121.2(5) . . ?
C67 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C74 C73 C78 118.7(6) . . ?
C74 C73 P3 121.0(5) . . ?
C78 C73 P3 119.8(5) . . ?
C73 C74 C75 121.1(7) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C76 C75 C74 119.5(8) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C77 C76 C75 120.5(7) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C78 121.0(7) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C73 C78 C77 119.2(7) . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C84 C79 C80 118.1(5) . . ?
C84 C79 P3 124.7(4) . . ?
C80 C79 P3 117.1(4) . . ?
C81 C80 C79 121.0(5) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 120.3(6) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C83 120.1(6) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 119.5(6) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C79 C84 C83 120.9(6) . . ?
C79 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C86 C85 C90 118.7(5) . . ?
C86 C85 P4 118.9(4) . . ?
C90 C85 P4 122.5(4) . . ?
C87 C86 C85 120.9(5) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C88 C87 C86 119.4(5) . . ?
C88 C87 H87 120.3 . . ?
C86 C87 H87 120.3 . . ?
C89 C88 C87 120.2(5) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 120.3(5) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C89 C90 C85 120.4(5) . . ?
C89 C90 H90 119.8 . . ?
C85 C90 H90 119.8 . . ?
C96 C91 C92 118.9(5) . . ?
C96 C91 P4 122.0(4) . . ?
C92 C91 P4 118.5(4) . . ?
C93 C92 C91 120.3(6) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C92 C93 C94 120.1(6) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 119.6(6) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C96 C95 C94 120.0(6) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C91 121.0(6) . . ?
C95 C96 H96 119.5 . . ?
C91 C96 H96 119.5 . . ?
C98 C97 C102 119.1(5) . . ?
C98 C97 P4 120.8(4) . . ?
C102 C97 P4 120.0(4) . . ?
C99 C98 C97 120.8(5) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C100 C99 C98 119.9(5) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 119.7(5) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C100 C101 C102 120.7(5) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C97 119.7(5) . . ?
C101 C102 H102 120.1 . . ?
C97 C102 H102 120.1 . . ?
C106 C105 H10A 109.5 . . ?
C106 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C106 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
O5 C106 C105 110.9(10) . . ?
O5 C106 H10D 109.5 . . ?
C105 C106 H10D 109.5 . . ?
O5 C106 H10E 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 108.0 . . ?
C107 O5 C106 113.4(7) . . ?
O5 C107 C108 111.1(8) . . ?
O5 C107 H10F 109.4 . . ?
C108 C107 H10F 109.4 . . ?
O5 C107 H10G 109.4 . . ?
C108 C107 H10G 109.4 . . ?
H10F C107 H10G 108.0 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
Cl2 C120 Cl1 111.4(4) . . ?
Cl2 C120 H12A 109.3 . . ?
Cl1 C120 H12A 109.3 . . ?
Cl2 C120 H12B 109.3 . . ?
Cl1 C120 H12B 109.3 . . ?
H12A C120 H12B 108.0 . . ?
Cl3 C121 Cl4 113.0(8) . . ?
Cl3 C121 H12C 109.0 . . ?
Cl4 C121 H12C 109.0 . . ?
Cl3 C121 H12D 109.0 . . ?
Cl4 C121 H12D 109.0 . . ?
H12C C121 H12D 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 C7 2.108(5) . ?
Ir1 N1 2.155(4) . ?
Ir1 P1 2.2801(11) . ?
Ir1 P2 2.2993(11) . ?
Ir1 H1B 1.450(5) . ?
Ir1 H1A 1.448(5) . ?
Ir2 C58 2.098(5) . ?
Ir2 N4 2.149(4) . ?
Ir2 P3 2.2943(11) . ?
Ir2 P4 2.2982(11) . ?
Ir2 H2A 1.449(5) . ?
Ir2 H2B 1.450(5) . ?
P1 C16 1.817(5) . ?
P1 C22 1.834(5) . ?
P1 C28 1.848(5) . ?
P2 C34 1.824(5) . ?
P2 C46 1.831(5) . ?
P2 C40 1.837(5) . ?
P3 C73 1.826(6) . ?
P3 C67 1.838(5) . ?
P3 C79 1.843(5) . ?
P4 C91 1.825(5) . ?
P4 C97 1.838(5) . ?
P4 C85 1.839(5) . ?
O1 C1 1.344(6) . ?
O1 H1 0.88(7) . ?
O2 C15 1.240(8) . ?
O3 C52 1.347(6) . ?
O3 H3 0.97(10) . ?
O4 C66 1.244(7) . ?
N1 C1 1.322(6) . ?
N1 C5 1.364(6) . ?
N2 C6 1.329(6) . ?
N2 C10 1.338(6) . ?
N3 C11 1.365(7) . ?
N3 C15 1.371(7) . ?
N3 H3N 0.89(2) . ?
N4 C52 1.330(6) . ?
N4 C56 1.360(6) . ?
N5 C61 1.341(6) . ?
N5 C57 1.342(6) . ?
N6 C62 1.357(7) . ?
N6 C66 1.391(7) . ?
N6 H6N 0.86(7) . ?
C1 C2 1.409(7) . ?
C2 C3 1.361(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(7) . ?
C6 C7 1.412(6) . ?
C7 C8 1.392(7) . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.464(7) . ?
C11 C12 1.364(8) . ?
C12 C13 1.414(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.347(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.424(9) . ?
C14 H14 0.9500 . ?
C16 C21 1.386(8) . ?
C16 C17 1.399(8) . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.394(7) . ?
C22 C23 1.396(7) . ?
C23 C24 1.393(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.373(8) . ?
C28 C29 1.401(7) . ?
C29 C30 1.374(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.396(7) . ?
C34 C39 1.399(7) . ?
C35 C36 1.383(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.395(7) . ?
C40 C45 1.397(7) . ?
C41 C42 1.397(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.390(7) . ?
C46 C51 1.397(7) . ?
C47 C48 1.374(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.398(7) . ?
C53 C54 1.360(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.464(7) . ?
C57 C58 1.412(6) . ?
C58 C59 1.395(7) . ?
C59 C60 1.383(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.398(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.472(7) . ?
C62 C63 1.366(7) . ?
C63 C64 1.416(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.419(8) . ?
C65 H65 0.9500 . ?
C67 C72 1.389(7) . ?
C67 C68 1.393(7) . ?
C68 C69 1.397(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.388(9) . ?
C73 C78 1.394(9) . ?
C74 C75 1.405(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.372(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.354(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.423(10) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.385(7) . ?
C79 C80 1.401(8) . ?
C80 C81 1.371(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.373(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.394(9) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.399(7) . ?
C85 C90 1.400(7) . ?
C86 C87 1.399(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.385(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(8) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.396(8) . ?
C91 C92 1.399(7) . ?
C92 C93 1.394(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.397(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.395(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.394(7) . ?
C97 C102 1.395(7) . ?
C98 C99 1.387(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.384(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.388(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.391(8) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C105 C106 1.503(8) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 O5 1.479(8) . ?
C106 H10D 0.9900 . ?
C106 H10E 0.9900 . ?
O5 C107 1.457(8) . ?
C107 C108 1.529(9) . ?
C107 H10F 0.9900 . ?
C107 H10G 0.9900 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
Cl1 C120 1.771(7) . ?
Cl2 C120 1.743(7) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
Cl3 C121 1.731(11) . ?
Cl4 C121 1.734(11) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N N2 0.89(2) 2.16(6) 2.605(6) 110(5) . yes
N6 H6N N5 0.86(7) 2.18(6) 2.611(6) 111(5) . yes
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 O1 177.2(4) . . . . ?
Ir1 N1 C1 O1 -1.1(6) . . . . ?
C5 N1 C1 C2 -1.9(7) . . . . ?
Ir1 N1 C1 C2 179.8(3) . . . . ?
N1 C1 C2 C3 2.0(7) . . . . ?
O1 C1 C2 C3 -177.1(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C1 N1 C5 C4 0.3(7) . . . . ?
Ir1 N1 C5 C4 178.7(3) . . . . ?
C1 N1 C5 C6 178.5(4) . . . . ?
Ir1 N1 C5 C6 -3.0(5) . . . . ?
C3 C4 C5 N1 1.1(7) . . . . ?
C3 C4 C5 C6 -176.9(4) . . . . ?
C10 N2 C6 C7 -2.5(7) . . . . ?
C10 N2 C6 C5 177.8(4) . . . . ?
N1 C5 C6 N2 178.3(4) . . . . ?
C4 C5 C6 N2 -3.5(7) . . . . ?
N1 C5 C6 C7 -1.4(6) . . . . ?
C4 C5 C6 C7 176.8(4) . . . . ?
N2 C6 C7 C8 5.1(7) . . . . ?
C5 C6 C7 C8 -175.2(4) . . . . ?
N2 C6 C7 Ir1 -174.6(4) . . . . ?
C5 C6 C7 Ir1 5.1(5) . . . . ?
C6 C7 C8 C9 -3.4(7) . . . . ?
Ir1 C7 C8 C9 176.1(4) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C6 N2 C10 C9 -1.8(7) . . . . ?
C6 N2 C10 C11 176.9(4) . . . . ?
C8 C9 C10 N2 3.2(8) . . . . ?
C8 C9 C10 C11 -175.4(5) . . . . ?
C15 N3 C11 C12 0.5(9) . . . . ?
C15 N3 C11 C10 -177.8(5) . . . . ?
N2 C10 C11 C12 176.7(5) . . . . ?
C9 C10 C11 C12 -4.7(9) . . . . ?
N2 C10 C11 N3 -5.2(7) . . . . ?
C9 C10 C11 N3 173.4(5) . . . . ?
N3 C11 C12 C13 -1.4(9) . . . . ?
C10 C11 C12 C13 176.6(6) . . . . ?
C11 C12 C13 C14 1.8(10) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C11 N3 C15 O2 179.8(6) . . . . ?
C11 N3 C15 C14 0.1(9) . . . . ?
C13 C14 C15 O2 -179.5(6) . . . . ?
C13 C14 C15 N3 0.2(9) . . . . ?
C22 P1 C16 C21 -142.6(4) . . . . ?
C28 P1 C16 C21 -37.0(4) . . . . ?
Ir1 P1 C16 C21 90.9(4) . . . . ?
C22 P1 C16 C17 50.9(5) . . . . ?
C28 P1 C16 C17 156.6(4) . . . . ?
Ir1 P1 C16 C17 -75.6(4) . . . . ?
C21 C16 C17 C18 1.4(8) . . . . ?
P1 C16 C17 C18 167.8(4) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C17 C16 C21 C20 -0.3(8) . . . . ?
P1 C16 C21 C20 -167.1(4) . . . . ?
C19 C20 C21 C16 -0.9(8) . . . . ?
C16 P1 C22 C27 -177.5(4) . . . . ?
C28 P1 C22 C27 74.5(4) . . . . ?
Ir1 P1 C22 C27 -53.7(4) . . . . ?
C16 P1 C22 C23 5.0(5) . . . . ?
C28 P1 C22 C23 -103.1(4) . . . . ?
Ir1 P1 C22 C23 128.7(4) . . . . ?
C27 C22 C23 C24 2.7(8) . . . . ?
P1 C22 C23 C24 -179.8(4) . . . . ?
C22 C23 C24 C25 -2.9(8) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C22 -0.7(8) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
P1 C22 C27 C26 -178.5(4) . . . . ?
C16 P1 C28 C33 114.9(5) . . . . ?
C22 P1 C28 C33 -133.6(5) . . . . ?
Ir1 P1 C28 C33 -7.8(5) . . . . ?
C16 P1 C28 C29 -65.9(5) . . . . ?
C22 P1 C28 C29 45.6(4) . . . . ?
Ir1 P1 C28 C29 171.5(3) . . . . ?
C33 C28 C29 C30 -1.8(8) . . . . ?
P1 C28 C29 C30 179.0(4) . . . . ?
C28 C29 C30 C31 -0.8(8) . . . . ?
C29 C30 C31 C32 2.1(9) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C29 C28 C33 C32 3.1(9) . . . . ?
P1 C28 C33 C32 -177.7(5) . . . . ?
C31 C32 C33 C28 -1.8(10) . . . . ?
C46 P2 C34 C35 -36.8(4) . . . . ?
C40 P2 C34 C35 -142.8(4) . . . . ?
Ir1 P2 C34 C35 89.2(4) . . . . ?
C46 P2 C34 C39 155.2(4) . . . . ?
C40 P2 C34 C39 49.2(4) . . . . ?
Ir1 P2 C34 C39 -78.9(4) . . . . ?
C39 C34 C35 C36 -2.2(7) . . . . ?
P2 C34 C35 C36 -170.3(4) . . . . ?
C34 C35 C36 C37 2.0(8) . . . . ?
C35 C36 C37 C38 -0.9(8) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C37 C38 C39 C34 -0.3(7) . . . . ?
C35 C34 C39 C38 1.4(7) . . . . ?
P2 C34 C39 C38 169.7(4) . . . . ?
C34 P2 C40 C41 -158.5(4) . . . . ?
C46 P2 C40 C41 92.6(4) . . . . ?
Ir1 P2 C40 C41 -34.0(4) . . . . ?
C34 P2 C40 C45 24.4(5) . . . . ?
C46 P2 C40 C45 -84.5(4) . . . . ?
Ir1 P2 C40 C45 148.8(4) . . . . ?
C45 C40 C41 C42 0.6(8) . . . . ?
P2 C40 C41 C42 -176.7(4) . . . . ?
C40 C41 C42 C43 -0.3(8) . . . . ?
C41 C42 C43 C44 -0.5(9) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C43 C44 C45 C40 -0.9(8) . . . . ?
C41 C40 C45 C44 0.0(8) . . . . ?
P2 C40 C45 C44 177.1(4) . . . . ?
C34 P2 C46 C47 145.9(4) . . . . ?
C40 P2 C46 C47 -105.0(4) . . . . ?
Ir1 P2 C46 C47 22.6(5) . . . . ?
C34 P2 C46 C51 -39.1(5) . . . . ?
C40 P2 C46 C51 70.1(5) . . . . ?
Ir1 P2 C46 C51 -162.3(4) . . . . ?
C51 C46 C47 C48 0.0(8) . . . . ?
P2 C46 C47 C48 175.1(4) . . . . ?
C46 C47 C48 C49 3.1(9) . . . . ?
C47 C48 C49 C50 -4.1(10) . . . . ?
C48 C49 C50 C51 2.1(11) . . . . ?
C49 C50 C51 C46 0.9(10) . . . . ?
C47 C46 C51 C50 -1.9(9) . . . . ?
P2 C46 C51 C50 -177.1(5) . . . . ?
C56 N4 C52 O3 179.2(4) . . . . ?
Ir2 N4 C52 O3 -0.9(6) . . . . ?
C56 N4 C52 C53 -0.7(7) . . . . ?
Ir2 N4 C52 C53 179.2(4) . . . . ?
N4 C52 C53 C54 0.3(8) . . . . ?
O3 C52 C53 C54 -179.6(5) . . . . ?
C52 C53 C54 C55 0.1(8) . . . . ?
C53 C54 C55 C56 -0.1(8) . . . . ?
C52 N4 C56 C55 0.7(7) . . . . ?
Ir2 N4 C56 C55 -179.2(3) . . . . ?
C52 N4 C56 C57 179.3(4) . . . . ?
Ir2 N4 C56 C57 -0.6(5) . . . . ?
C54 C55 C56 N4 -0.3(7) . . . . ?
C54 C55 C56 C57 -178.8(4) . . . . ?
C61 N5 C57 C58 2.8(7) . . . . ?
C61 N5 C57 C56 179.1(4) . . . . ?
N4 C56 C57 N5 -175.4(4) . . . . ?
C55 C56 C57 N5 3.1(7) . . . . ?
N4 C56 C57 C58 1.2(6) . . . . ?
C55 C56 C57 C58 179.7(4) . . . . ?
N5 C57 C58 C59 -4.5(7) . . . . ?
C56 C57 C58 C59 179.3(4) . . . . ?
N5 C57 C58 Ir2 175.0(4) . . . . ?
C56 C57 C58 Ir2 -1.2(5) . . . . ?
C57 C58 C59 C60 2.9(7) . . . . ?
Ir2 C58 C59 C60 -176.5(4) . . . . ?
C58 C59 C60 C61 0.0(9) . . . . ?
C57 N5 C61 C60 0.6(7) . . . . ?
C57 N5 C61 C62 -174.7(4) . . . . ?
C59 C60 C61 N5 -1.9(9) . . . . ?
C59 C60 C61 C62 172.9(5) . . . . ?
C66 N6 C62 C63 -0.6(8) . . . . ?
C66 N6 C62 C61 176.3(5) . . . . ?
N5 C61 C62 N6 6.1(7) . . . . ?
C60 C61 C62 N6 -169.1(5) . . . . ?
N5 C61 C62 C63 -177.3(5) . . . . ?
C60 C61 C62 C63 7.5(9) . . . . ?
N6 C62 C63 C64 2.1(8) . . . . ?
C61 C62 C63 C64 -174.4(5) . . . . ?
C62 C63 C64 C65 -1.7(9) . . . . ?
C63 C64 C65 C66 -0.3(9) . . . . ?
C62 N6 C66 O4 178.2(5) . . . . ?
C62 N6 C66 C65 -1.2(8) . . . . ?
C64 C65 C66 O4 -177.8(6) . . . . ?
C64 C65 C66 N6 1.6(8) . . . . ?
C73 P3 C67 C72 -63.1(5) . . . . ?
C79 P3 C67 C72 46.2(4) . . . . ?
Ir2 P3 C67 C72 170.9(3) . . . . ?
C73 P3 C67 C68 116.0(5) . . . . ?
C79 P3 C67 C68 -134.7(4) . . . . ?
Ir2 P3 C67 C68 -10.0(5) . . . . ?
C72 C67 C68 C69 0.6(8) . . . . ?
P3 C67 C68 C69 -178.5(4) . . . . ?
C67 C68 C69 C70 1.1(8) . . . . ?
C68 C69 C70 C71 -1.7(9) . . . . ?
C69 C70 C71 C72 0.8(8) . . . . ?
C68 C67 C72 C71 -1.6(8) . . . . ?
P3 C67 C72 C71 177.6(4) . . . . ?
C70 C71 C72 C67 0.9(8) . . . . ?
C67 P3 C73 C74 -25.1(5) . . . . ?
C79 P3 C73 C74 -128.2(4) . . . . ?
Ir2 P3 C73 C74 104.5(4) . . . . ?
C67 P3 C73 C78 163.8(5) . . . . ?
C79 P3 C73 C78 60.7(5) . . . . ?
Ir2 P3 C73 C78 -66.6(5) . . . . ?
C78 C73 C74 C75 -1.2(8) . . . . ?
P3 C73 C74 C75 -172.3(4) . . . . ?
C73 C74 C75 C76 -0.2(9) . . . . ?
C74 C75 C76 C77 1.2(10) . . . . ?
C75 C76 C77 C78 -0.9(10) . . . . ?
C74 C73 C78 C77 1.4(8) . . . . ?
P3 C73 C78 C77 172.7(5) . . . . ?
C76 C77 C78 C73 -0.4(10) . . . . ?
C73 P3 C79 C84 -7.4(5) . . . . ?
C67 P3 C79 C84 -112.5(5) . . . . ?
Ir2 P3 C79 C84 119.5(4) . . . . ?
C73 P3 C79 C80 169.4(4) . . . . ?
C67 P3 C79 C80 64.2(4) . . . . ?
Ir2 P3 C79 C80 -63.8(4) . . . . ?
C84 C79 C80 C81 -0.5(8) . . . . ?
P3 C79 C80 C81 -177.5(5) . . . . ?
C79 C80 C81 C82 0.1(9) . . . . ?
C80 C81 C82 C83 -0.3(9) . . . . ?
C81 C82 C83 C84 0.9(9) . . . . ?
C80 C79 C84 C83 1.0(8) . . . . ?
P3 C79 C84 C83 177.8(4) . . . . ?
C82 C83 C84 C79 -1.3(9) . . . . ?
C91 P4 C85 C86 -156.2(4) . . . . ?
C97 P4 C85 C86 96.4(4) . . . . ?
Ir2 P4 C85 C86 -33.0(4) . . . . ?
C91 P4 C85 C90 24.1(5) . . . . ?
C97 P4 C85 C90 -83.3(4) . . . . ?
Ir2 P4 C85 C90 147.3(4) . . . . ?
C90 C85 C86 C87 -0.8(7) . . . . ?
P4 C85 C86 C87 179.5(4) . . . . ?
C85 C86 C87 C88 -1.3(8) . . . . ?
C86 C87 C88 C89 2.6(8) . . . . ?
C87 C88 C89 C90 -1.7(8) . . . . ?
C88 C89 C90 C85 -0.5(8) . . . . ?
C86 C85 C90 C89 1.7(7) . . . . ?
P4 C85 C90 C89 -178.6(4) . . . . ?
C97 P4 C91 C96 -34.1(5) . . . . ?
C85 P4 C91 C96 -139.9(4) . . . . ?
Ir2 P4 C91 C96 92.5(4) . . . . ?
C97 P4 C91 C92 155.0(4) . . . . ?
C85 P4 C91 C92 49.2(4) . . . . ?
Ir2 P4 C91 C92 -78.4(4) . . . . ?
C96 C91 C92 C93 2.3(7) . . . . ?
P4 C91 C92 C93 173.5(4) . . . . ?
C91 C92 C93 C94 -0.7(8) . . . . ?
C92 C93 C94 C95 -0.7(9) . . . . ?
C93 C94 C95 C96 0.5(10) . . . . ?
C94 C95 C96 C91 1.2(10) . . . . ?
C92 C91 C96 C95 -2.6(8) . . . . ?
P4 C91 C96 C95 -173.4(5) . . . . ?
C91 P4 C97 C98 137.1(4) . . . . ?
C85 P4 C97 C98 -116.3(4) . . . . ?
Ir2 P4 C97 C98 13.9(5) . . . . ?
C91 P4 C97 C102 -46.0(5) . . . . ?
C85 P4 C97 C102 60.7(5) . . . . ?
Ir2 P4 C97 C102 -169.1(4) . . . . ?
C102 C97 C98 C99 2.0(8) . . . . ?
P4 C97 C98 C99 179.0(4) . . . . ?
C97 C98 C99 C100 -1.0(8) . . . . ?
C98 C99 C100 C101 -0.1(9) . . . . ?
C99 C100 C101 C102 0.1(9) . . . . ?
C100 C101 C102 C97 0.9(9) . . . . ?
C98 C97 C102 C101 -1.9(8) . . . . ?
P4 C97 C102 C101 -179.0(4) . . . . ?
C105 C106 O5 C107 -175.2(9) . . . . ?
C106 O5 C107 C108 177.8(9) . . . . ?
