#------------------------------------------------------------------------------
#$Date: 2021-11-04 16:36:26 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129196.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_7129196
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         'C52 H45 Ir N3 O2 P2, B F4, C H2 Cl2'
_chemical_formula_sum            'C53 H47 B Cl2 F4 Ir N3 O2 P2'
_chemical_formula_weight         1169.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 105.6420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.02190(10)
_cell_length_b                   22.69040(10)
_cell_length_c                   19.90960(10)
_cell_measurement_reflns_used    59657
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      69.3910
_cell_measurement_theta_min      2.3050
_cell_volume                     4794.81(6)
_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 0.994
_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  0.0740
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.425
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    7.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36269
_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    1.620
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.988
_refine_diff_density_min         -2.130
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0362
_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)+(0.0542P)²+12.7248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8941
_reflns_number_total             8949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04778g2.cif
_cod_data_source_block           jps2254
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129196
_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   0.264
_shelx_estimated_absorpt_t_max   0.378
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.44643(2) 0.32984(2) 0.34637(2) 0.01032(8) Uani 1 1 d . . . . .
H1A H 0.376(4) 0.310(2) 0.397(2) 0.019(10) Uiso 1 1 d . . . . .
H1C H 0.393(4) 0.281(2) 0.309(2) 0.025(12) Uiso 1 1 d . . . . .
P1 P 0.26393(8) 0.38295(4) 0.29817(4) 0.01220(17) Uani 1 1 d . . . . .
P2 P 0.60345(7) 0.26572(4) 0.40324(4) 0.01145(17) Uani 1 1 d . . . . .
O1 O 0.4908(3) 0.40130(14) 0.49136(15) 0.0295(7) Uani 1 1 d . . . . .
H1 H 0.454(6) 0.373(3) 0.476(3) 0.06(2) Uiso 1 1 d . . . . .
O2 O 0.2025(3) 0.24366(16) 0.02495(17) 0.0440(9) Uani 1 1 d . . . . .
N1 N 0.5517(3) 0.40678(13) 0.39073(16) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.5295(3) 0.35941(13) 0.26424(15) 0.0158(6) Uani 1 1 d . . . . .
N3 N 0.3545(3) 0.28710(16) 0.11303(17) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.5588(4) 0.42764(17) 0.4542(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.6332(4) 0.4763(2) 0.4816(2) 0.0350(11) Uani 1 1 d . . . . .
H2 H 0.639702 0.489613 0.527688 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6968(4) 0.5044(2) 0.4404(3) 0.0386(12) Uani 1 1 d . . . . .
H3 H 0.747411 0.537831 0.457871 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6878(4) 0.48439(17) 0.3737(3) 0.0306(10) Uani 1 1 d . . . . .
H4 H 0.730783 0.504066 0.344801 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6146(3) 0.43494(16) 0.3498(2) 0.0211(8) Uani 1 1 d . . . . .
C6 C 0.5998(3) 0.40974(16) 0.2805(2) 0.0202(8) Uani 1 1 d . . . . .
C7 C 0.6544(4) 0.4367(2) 0.2329(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.703551 0.471344 0.245679 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6369(5) 0.4130(2) 0.1676(3) 0.0402(11) Uani 1 1 d . . . . .
H8 H 0.673765 0.431064 0.134823 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5657(4) 0.3631(2) 0.1503(2) 0.0348(11) Uani 1 1 d . . . . .
H9 H 0.551659 0.346687 0.105003 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5136(4) 0.33629(17) 0.1995(2) 0.0229(8) Uani 1 1 d . . . . .
C11 C 0.4388(3) 0.28174(17) 0.17670(19) 0.0204(8) Uani 1 1 d . . . . .
C12 C 0.4581(4) 0.22936(17) 0.2132(2) 0.0222(8) Uani 1 1 d . . . . .
H12 H 0.520022 0.226562 0.256744 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3849(4) 0.18054(19) 0.1850(2) 0.0296(9) Uani 1 1 d . . . . .
H13 H 0.394577 0.144344 0.209839 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2993(4) 0.1853(2) 0.1212(2) 0.0320(10) Uani 1 1 d . . . . .
H14 H 0.248705 0.152766 0.100558 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2888(4) 0.2401(2) 0.0874(2) 0.0308(9) Uani 1 1 d . . . . .
C16 C 0.1793(6) 0.3004(3) -0.0072(3) 0.0544(15) Uani 1 1 d . . . . .
H16A H 0.148939 0.327262 0.023306 0.082 Uiso 1 1 calc R U . . .
H16B H 0.115407 0.296923 -0.052027 0.082 Uiso 1 1 calc R U . . .
H16C H 0.257471 0.315899 -0.014769 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1426(3) 0.34981(17) 0.22681(18) 0.0169(7) Uani 1 1 d . . . . .
C18 C 0.1454(3) 0.29042(17) 0.2099(2) 0.0200(8) Uani 1 1 d . . . . .
H18 H 0.212665 0.266298 0.235234 0.024 Uiso 1 1 calc R U . . .
C19 C 0.0506(3) 0.2660(2) 0.1563(2) 0.0248(9) Uani 1 1 d . . . . .
H19 H 0.053435 0.225380 0.145268 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0483(4) 0.3010(2) 0.1189(2) 0.0290(9) Uani 1 1 d . . . . .
H20 H -0.113168 0.284409 0.082345 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0517(4) 0.3601(2) 0.1354(2) 0.0294(9) Uani 1 1 d . . . . .
H21 H -0.118707 0.384130 0.109483 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0417(4) 0.38463(18) 0.1892(2) 0.0244(8) Uani 1 1 d . . . . .
H22 H 0.037350 0.425075 0.200677 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1710(3) 0.40509(15) 0.35780(18) 0.0137(7) Uani 1 1 d . . . . .
C24 C 0.1584(3) 0.36549(16) 0.40925(18) 0.0161(7) Uani 1 1 d . . . . .
H24 H 0.204470 0.329584 0.415771 0.019 Uiso 1 1 calc R U . . .
C25 C 0.0786(3) 0.37837(16) 0.45116(18) 0.0174(7) Uani 1 1 d . . . . .
H25 H 0.069797 0.351043 0.485690 0.021 Uiso 1 1 calc R U . . .
C26 C 0.0125(3) 0.43081(17) 0.4424(2) 0.0202(7) Uani 1 1 d . . . . .
H26 H -0.041020 0.439687 0.471325 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0242(4) 0.47063(17) 0.3914(2) 0.0234(8) Uani 1 1 d . . . . .
H27 H -0.021374 0.506667 0.385529 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1024(3) 0.45769(16) 0.3492(2) 0.0198(7) Uani 1 1 d . . . . .
H28 H 0.109286 0.484824 0.314049 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3010(3) 0.45116(15) 0.25964(19) 0.0165(7) Uani 1 1 d . . . . .
C30 C 0.3046(4) 0.45163(18) 0.1900(2) 0.0237(8) Uani 1 1 d . . . . .
H30 H 0.275692 0.418388 0.161096 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3502(4) 0.50057(19) 0.1632(2) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.351696 0.500765 0.115732 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3935(4) 0.54918(18) 0.2045(3) 0.0319(10) Uani 1 1 d . . . . .
H32 H 0.426683 0.582123 0.185946 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3883(4) 0.54953(18) 0.2735(2) 0.0285(9) Uani 1 1 d . . . . .
H33 H 0.415559 0.583252 0.301826 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3431(3) 0.50055(17) 0.3009(2) 0.0215(8) Uani 1 1 d . . . . .
H34 H 0.340977 0.500707 0.348320 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6842(3) 0.29235(15) 0.49086(18) 0.0136(6) Uani 1 1 d . . . . .
C36 C 0.7930(4) 0.32676(15) 0.5035(2) 0.0170(7) Uani 1 1 d . . . . .
H36 H 0.832855 0.333177 0.467377 0.020 Uiso 1 1 calc R U . . .
C37 C 0.8427(4) 0.35151(17) 0.5686(2) 0.0214(8) Uani 1 1 d . . . . .
H37 H 0.915950 0.375459 0.576550 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7875(4) 0.34189(18) 0.6220(2) 0.0231(8) Uani 1 1 d . . . . .
H38 H 0.822525 0.359203 0.666499 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6803(4) 0.30673(18) 0.6107(2) 0.0241(8) Uani 1 1 d . . . . .
H39 H 0.642756 0.299369 0.647592 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6287(3) 0.28250(16) 0.54522(19) 0.0193(7) Uani 1 1 d . . . . .
H40 H 0.554816 0.258993 0.537267 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7299(3) 0.25042(16) 0.36176(18) 0.0157(7) Uani 1 1 d . . . . .
C42 C 0.7925(3) 0.29771(17) 0.34081(18) 0.0180(7) Uani 1 1 d . . . . .
H42 H 0.769762 0.336919 0.348982 0.022 Uiso 1 1 calc R U . . .
C43 C 0.8878(4) 0.2880(2) 0.3081(2) 0.0247(8) Uani 1 1 d . . . . .
H43 H 0.930454 0.320420 0.294518 0.030 Uiso 1 1 calc R U . . .
C44 C 0.9200(4) 0.2303(2) 0.2954(2) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.985091 0.223345 0.273295 0.034 Uiso 1 1 calc R U . . .
C45 C 0.8578(4) 0.1841(2) 0.3147(2) 0.0274(9) Uani 1 1 d . . . . .
H45 H 0.879491 0.144950 0.305401 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7626(4) 0.19339(17) 0.34797(19) 0.0205(7) Uani 1 1 d . . . . .
H46 H 0.720254 0.160713 0.361155 0.025 Uiso 1 1 calc R U . . .
C47 C 0.5526(3) 0.19203(15) 0.42145(18) 0.0156(7) Uani 1 1 d . . . . .
C48 C 0.6366(4) 0.15523(17) 0.4674(2) 0.0189(7) Uani 1 1 d . . . . .
H48 H 0.718291 0.169394 0.490556 0.023 Uiso 1 1 calc R U . . .
C49 C 0.6032(4) 0.09851(16) 0.47988(19) 0.0213(8) Uani 1 1 d . . . . .
H49 H 0.662142 0.073721 0.510871 0.026 Uiso 1 1 calc R U . . .
C50 C 0.4835(4) 0.07769(17) 0.4471(2) 0.0254(8) Uani 1 1 d . . . . .
H50 H 0.459654 0.038897 0.456216 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3990(4) 0.11368(18) 0.4011(2) 0.0273(9) Uani 1 1 d . . . . .
H51 H 0.317266 0.099475 0.378160 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4337(4) 0.17050(15) 0.3884(2) 0.0212(8) Uani 1 1 d . . . . .
H52 H 0.375228 0.194973 0.356663 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl -0.05920(19) 0.07914(8) 0.45554(10) 0.0578(4) Uani 0.85 1 d D U P A 1
Cl2 Cl 0.1673(2) 0.02451(15) 0.4402(3) 0.170(2) Uani 0.85 1 d D U P A 1
C53 C 0.0053(9) 0.0309(4) 0.4067(5) 0.071(2) Uani 0.85 1 d D U P A 1
H53A H -0.033893 -0.008405 0.406124 0.085 Uiso 0.85 1 calc R U P A 1
H53B H -0.013793 0.045234 0.357974 0.085 Uiso 0.85 1 calc R U P A 1
Cl1A Cl -0.095(4) 0.0455(18) 0.404(2) 0.234(14) Uani 0.15 1 d D U P B 2
Cl2A Cl 0.133(4) 0.0027(19) 0.486(2) 0.246(16) Uani 0.15 1 d D U P B 2
C53A C 0.066(4) 0.062(2) 0.430(4) 0.140(14) Uani 0.15 1 d D U P B 2
H53C H 0.082052 0.099769 0.454716 0.168 Uiso 0.15 1 calc R U P B 2
H53D H 0.100682 0.063273 0.388767 0.168 Uiso 0.15 1 calc R U P B 2
B1 B 0.884(2) 0.5836(9) 0.2508(12) 0.030(7) Uani 0.38(3) 1 d D . P C 1
F1 F 0.8281(11) 0.5394(5) 0.2046(11) 0.050(5) Uani 0.38(3) 1 d D . P C 1
F2 F 0.845(2) 0.5774(8) 0.3108(12) 0.059(6) Uani 0.38(3) 1 d D . P C 1
F3 F 0.849(3) 0.6390(9) 0.2206(14) 0.038(5) Uani 0.38(3) 1 d D . P C 1
F4 F 1.0152(18) 0.5792(12) 0.2671(16) 0.041(6) Uani 0.38(3) 1 d D . P C 1
B1A B 0.8812(12) 0.5960(7) 0.2678(8) 0.027(3) Uani 0.62(3) 1 d D . P C 2
F1A F 0.7913(9) 0.5538(4) 0.2389(5) 0.054(3) Uani 0.62(3) 1 d D . P C 2
F2A F 0.8865(6) 0.5999(4) 0.3383(4) 0.0394(18) Uani 0.62(3) 1 d D . P C 2
F3A F 0.845(2) 0.6500(6) 0.2351(9) 0.040(3) Uani 0.62(3) 1 d D . P C 2
F4A F 0.9972(14) 0.5793(8) 0.2586(10) 0.043(4) Uani 0.62(3) 1 d D . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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
N1 Ir1 N2 76.65(12) . . ?
N1 Ir1 P2 93.44(8) . . ?
N2 Ir1 P2 98.65(8) . . ?
N1 Ir1 P1 93.43(8) . . ?
N2 Ir1 P1 91.30(8) . . ?
P2 Ir1 P1 168.99(3) . . ?
N1 Ir1 H1A 106.9(17) . . ?
N2 Ir1 H1A 173.7(17) . . ?
P2 Ir1 H1A 86.4(17) . . ?
P1 Ir1 H1A 83.4(17) . . ?
N1 Ir1 H1C 169(2) . . ?
N2 Ir1 H1C 92.8(19) . . ?
P2 Ir1 H1C 85.0(19) . . ?
P1 Ir1 H1C 89.8(19) . . ?
H1A Ir1 H1C 84(3) . . ?
C29 P1 C17 102.83(17) . . ?
C29 P1 C23 105.52(16) . . ?
C17 P1 C23 101.33(16) . . ?
C29 P1 Ir1 110.34(11) . . ?
C17 P1 Ir1 118.59(12) . . ?
C23 P1 Ir1 116.60(11) . . ?
C47 P2 C35 102.04(16) . . ?
C47 P2 C41 103.12(16) . . ?
C35 P2 C41 104.93(15) . . ?
C47 P2 Ir1 116.31(12) . . ?
C35 P2 Ir1 111.47(11) . . ?
C41 P2 Ir1 117.27(11) . . ?
C1 O1 H1 118(5) . . ?
C15 O2 C16 117.5(4) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Ir1 124.4(3) . . ?
C5 N1 Ir1 116.1(2) . . ?
C10 N2 C6 117.8(3) . . ?
C10 N2 Ir1 128.2(3) . . ?
C6 N2 Ir1 113.9(2) . . ?
C15 N3 C11 117.2(4) . . ?
O1 C1 N1 118.1(4) . . ?
O1 C1 C2 119.9(4) . . ?
N1 C1 C2 122.0(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 123.1(4) . . ?
N2 C6 C7 121.8(4) . . ?
N2 C6 C5 117.5(3) . . ?
C7 C6 C5 120.8(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 C11 122.0(3) . . ?
C9 C10 C11 116.5(4) . . ?
N3 C11 C12 122.5(4) . . ?
N3 C11 C10 113.1(3) . . ?
C12 C11 C10 124.2(3) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N3 C15 O2 119.2(4) . . ?
N3 C15 C14 124.6(4) . . ?
O2 C15 C14 116.2(4) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 P1 121.8(3) . . ?
C22 C17 P1 119.4(3) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 P1 118.8(3) . . ?
C28 C23 P1 122.1(3) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 119.0(3) . . ?
C34 C29 P1 120.8(3) . . ?
C30 C29 P1 119.6(3) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 119.0(3) . . ?
C36 C35 P2 121.9(3) . . ?
C40 C35 P2 118.8(3) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 P2 122.2(3) . . ?
C42 C41 P2 119.0(3) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.5(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 120.1(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C47 C48 118.5(3) . . ?
C52 C47 P2 121.9(3) . . ?
C48 C47 P2 119.5(3) . . ?
C49 C48 C47 121.1(4) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.8(4) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
Cl2 C53 Cl1 111.8(6) . . ?
Cl2 C53 H53A 109.3 . . ?
Cl1 C53 H53A 109.3 . . ?
Cl2 C53 H53B 109.3 . . ?
Cl1 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
Cl1A C53A Cl2A 104(2) . . ?
Cl1A C53A H53C 111.0 . . ?
Cl2A C53A H53C 111.0 . . ?
Cl1A C53A H53D 111.0 . . ?
Cl2A C53A H53D 111.0 . . ?
H53C C53A H53D 109.0 . . ?
F2 B1 F1 108.1(13) . . ?
F2 B1 F4 109.8(17) . . ?
F1 B1 F4 110.6(19) . . ?
F2 B1 F3 110.2(19) . . ?
F1 B1 F3 109.9(15) . . ?
F4 B1 F3 108.3(16) . . ?
F1A B1A F2A 107.1(8) . . ?
F1A B1A F4A 109.6(14) . . ?
F2A B1A F4A 111.0(11) . . ?
F1A B1A F3A 109.3(11) . . ?
F2A B1A F3A 110.2(13) . . ?
F4A B1A F3A 109.6(11) . . ?
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 N1 2.150(3) . ?
Ir1 N2 2.184(3) . ?
Ir1 P2 2.3103(8) . ?
Ir1 P1 2.3191(8) . ?
Ir1 H1A 1.49(4) . ?
Ir1 H1C 1.37(5) . ?
P1 C29 1.822(4) . ?
P1 C17 1.830(4) . ?
P1 C23 1.834(4) . ?
P2 C47 1.831(3) . ?
P2 C35 1.834(3) . ?
P2 C41 1.835(3) . ?
O1 C1 1.328(6) . ?
O1 H1 0.78(7) . ?
O2 C15 1.349(5) . ?
O2 C16 1.430(7) . ?
N1 C1 1.332(5) . ?
N1 C5 1.363(5) . ?
N2 C10 1.358(5) . ?
N2 C6 1.369(5) . ?
N3 C15 1.312(6) . ?
N3 C11 1.360(5) . ?
C1 C2 1.396(6) . ?
C2 C3 1.371(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(6) . ?
C6 C7 1.392(6) . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.489(6) . ?
C11 C12 1.379(6) . ?
C12 C13 1.396(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(7) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(5) . ?
C17 C22 1.405(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 C28 1.399(5) . ?
C24 C25 1.397(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.393(5) . ?
C29 C30 1.398(5) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.395(5) . ?
C35 C40 1.398(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(5) . ?
C41 C42 1.398(5) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.387(5) . ?
C47 C48 1.391(5) . ?
C48 C49 1.379(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Cl1 C53 1.739(8) . ?
Cl2 C53 1.735(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl1A C53A 1.75(2) . ?
Cl2A C53A 1.77(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
B1 F2 1.384(19) . ?
B1 F1 1.388(17) . ?
B1 F4 1.395(16) . ?
B1 F3 1.404(14) . ?
B1A F1A 1.387(14) . ?
B1A F2A 1.390(15) . ?
B1A F4A 1.393(12) . ?
B1A F3A 1.394(11) . ?
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 176.2(3) . . . . ?
Ir1 N1 C1 O1 -3.9(5) . . . . ?
C5 N1 C1 C2 -2.8(5) . . . . ?
Ir1 N1 C1 C2 177.0(3) . . . . ?
O1 C1 C2 C3 -176.5(4) . . . . ?
N1 C1 C2 C3 2.5(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C1 N1 C5 C4 1.2(5) . . . . ?
Ir1 N1 C5 C4 -178.6(3) . . . . ?
C1 N1 C5 C6 -178.9(3) . . . . ?
Ir1 N1 C5 C6 1.3(4) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C10 N2 C6 C7 -0.4(5) . . . . ?
Ir1 N2 C6 C7 -176.6(3) . . . . ?
C10 N2 C6 C5 178.9(3) . . . . ?
Ir1 N2 C6 C5 2.7(4) . . . . ?
N1 C5 C6 N2 -2.7(5) . . . . ?
C4 C5 C6 N2 177.2(3) . . . . ?
N1 C5 C6 C7 176.6(3) . . . . ?
C4 C5 C6 C7 -3.5(6) . . . . ?
N2 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C6 N2 C10 C9 -0.7(5) . . . . ?
Ir1 N2 C10 C9 174.9(3) . . . . ?
C6 N2 C10 C11 -180.0(3) . . . . ?
Ir1 N2 C10 C11 -4.4(5) . . . . ?
C8 C9 C10 N2 1.5(7) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C15 N3 C11 C12 1.3(6) . . . . ?
C15 N3 C11 C10 176.8(4) . . . . ?
N2 C10 C11 N3 132.1(4) . . . . ?
C9 C10 C11 N3 -47.2(5) . . . . ?
N2 C10 C11 C12 -52.5(5) . . . . ?
C9 C10 C11 C12 128.2(4) . . . . ?
N3 C11 C12 C13 -2.5(6) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C11 N3 C15 O2 178.8(4) . . . . ?
C11 N3 C15 C14 0.3(6) . . . . ?
C16 O2 C15 N3 -5.6(7) . . . . ?
C16 O2 C15 C14 173.0(5) . . . . ?
C13 C14 C15 N3 -0.7(7) . . . . ?
C13 C14 C15 O2 -179.3(4) . . . . ?
C29 P1 C17 C18 134.6(3) . . . . ?
C23 P1 C17 C18 -116.4(3) . . . . ?
Ir1 P1 C17 C18 12.6(4) . . . . ?
C29 P1 C17 C22 -47.3(3) . . . . ?
C23 P1 C17 C22 61.7(3) . . . . ?
Ir1 P1 C17 C22 -169.3(3) . . . . ?
C22 C17 C18 C19 0.6(6) . . . . ?
P1 C17 C18 C19 178.7(3) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C17 1.4(6) . . . . ?
C18 C17 C22 C21 -1.3(6) . . . . ?
P1 C17 C22 C21 -179.4(3) . . . . ?
C29 P1 C23 C24 -162.2(3) . . . . ?
C17 P1 C23 C24 90.9(3) . . . . ?
Ir1 P1 C23 C24 -39.3(3) . . . . ?
C29 P1 C23 C28 24.3(3) . . . . ?
C17 P1 C23 C28 -82.6(3) . . . . ?
Ir1 P1 C23 C28 147.2(3) . . . . ?
C28 C23 C24 C25 0.0(5) . . . . ?
P1 C23 C24 C25 -173.7(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C23 -0.7(6) . . . . ?
C24 C23 C28 C27 0.7(5) . . . . ?
P1 C23 C28 C27 174.2(3) . . . . ?
C17 P1 C29 C34 151.0(3) . . . . ?
C23 P1 C29 C34 45.2(3) . . . . ?
Ir1 P1 C29 C34 -81.6(3) . . . . ?
C17 P1 C29 C30 -38.2(3) . . . . ?
C23 P1 C29 C30 -144.0(3) . . . . ?
Ir1 P1 C29 C30 89.3(3) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
P1 C29 C30 C31 -170.6(3) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C31 C32 C33 -1.7(7) . . . . ?
C31 C32 C33 C34 1.9(6) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
C30 C29 C34 C33 -0.1(5) . . . . ?
P1 C29 C34 C33 170.8(3) . . . . ?
C47 P2 C35 C36 142.6(3) . . . . ?
C41 P2 C35 C36 35.3(3) . . . . ?
Ir1 P2 C35 C36 -92.6(3) . . . . ?
C47 P2 C35 C40 -43.5(3) . . . . ?
C41 P2 C35 C40 -150.8(3) . . . . ?
Ir1 P2 C35 C40 81.3(3) . . . . ?
C40 C35 C36 C37 -1.3(5) . . . . ?
P2 C35 C36 C37 172.6(3) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C39 C40 C35 0.9(6) . . . . ?
C36 C35 C40 C39 0.3(5) . . . . ?
P2 C35 C40 C39 -173.8(3) . . . . ?
C47 P2 C41 C46 2.9(3) . . . . ?
C35 P2 C41 C46 109.4(3) . . . . ?
Ir1 P2 C41 C46 -126.3(3) . . . . ?
C47 P2 C41 C42 -179.6(3) . . . . ?
C35 P2 C41 C42 -73.1(3) . . . . ?
Ir1 P2 C41 C42 51.2(3) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
P2 C41 C42 C43 -179.0(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C42 C41 C46 C45 1.0(5) . . . . ?
P2 C41 C46 C45 178.5(3) . . . . ?
C44 C45 C46 C41 0.1(6) . . . . ?
C35 P2 C47 C52 137.4(3) . . . . ?
C41 P2 C47 C52 -113.9(3) . . . . ?
Ir1 P2 C47 C52 15.9(4) . . . . ?
C35 P2 C47 C48 -45.4(3) . . . . ?
C41 P2 C47 C48 63.2(3) . . . . ?
Ir1 P2 C47 C48 -167.0(2) . . . . ?
C52 C47 C48 C49 0.2(6) . . . . ?
P2 C47 C48 C49 -177.0(3) . . . . ?
C47 C48 C49 C50 -0.9(6) . . . . ?
C48 C49 C50 C51 1.2(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C47 -0.1(6) . . . . ?
C48 C47 C52 C51 0.3(6) . . . . ?
P2 C47 C52 C51 177.5(3) . . . . ?
