#------------------------------------------------------------------------------
#$Date: 2021-11-04 16:36:26 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129197.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_7129197
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         'C51 H42 B Ir N3 O2 P2, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H62 B Ir N3 O4 P2'
_chemical_formula_weight         1142.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.63118(7)
_cell_length_b                   23.44856(10)
_cell_length_c                   14.12898(8)
_cell_measurement_reflns_used    79038
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      73.3510
_cell_measurement_theta_min      3.1250
_cell_volume                     5178.68(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_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  0.0632
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            158777
_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         74.030
_diffrn_reflns_theta_min         3.652
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    5.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71620
_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    1.465
_exptl_crystal_description       needle
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+11.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5327
_reflns_number_total             5373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04778g2.cif
_cod_data_source_block           cm4189
_cod_database_code               7129197
_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   0.534
_shelx_estimated_absorpt_t_max   0.680
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.58349(2) 0.750000 0.33514(2) 0.02177(8) Uani 1 2 d DS T P . .
H1A H 0.495(2) 0.750000 0.326(3) 0.016(8) Uiso 1 2 d DS U P . .
H1B H 0.589(3) 0.750000 0.236(3) 0.016(8) Uiso 1 2 d DS U P . .
P1 P 0.57510(5) 0.65218(4) 0.33155(5) 0.02439(18) Uani 1 1 d . . . . .
B1 B 0.7499(4) 0.750000 0.6910(4) 0.0360(12) Uani 1 2 d S T P . .
H1C H 0.785(6) 0.708(4) 0.687(6) 0.043 Uiso 0.5 1 d . U P . .
O1 O 0.8241(2) 0.750000 0.8783(3) 0.0459(9) Uani 1 2 d S T P . .
O2 O 0.7557(2) 0.750000 0.2168(2) 0.0377(8) Uani 1 2 d S T P . .
H2C H 0.703(4) 0.750000 0.212(4) 0.028(14) Uiso 1 2 d S . P . .
N1 N 0.6672(2) 0.750000 0.6242(3) 0.0260(7) Uani 1 2 d S T P . .
N2 N 0.7035(2) 0.750000 0.7884(3) 0.0285(8) Uani 1 2 d S T P . .
N3 N 0.7157(2) 0.750000 0.3722(3) 0.0238(7) Uani 1 2 d S T P . .
C1 C 0.5791(3) 0.750000 0.4823(3) 0.0249(9) Uani 1 2 d S T P . .
C2 C 0.5071(3) 0.750000 0.5412(3) 0.0270(9) Uani 1 2 d S T P . .
H2A H 0.451677 0.750000 0.513546 0.032 Uiso 1 2 calc R U P . .
C3 C 0.5146(3) 0.750000 0.6385(3) 0.0293(9) Uani 1 2 d S T P . .
H3 H 0.465314 0.750000 0.677808 0.035 Uiso 1 2 calc R U P . .
C4 C 0.5966(3) 0.750000 0.6779(4) 0.0304(10) Uani 1 2 d S T P . .
C5 C 0.6176(3) 0.750000 0.7786(3) 0.0282(9) Uani 1 2 d S T P . .
C6 C 0.5642(4) 0.750000 0.8550(4) 0.0425(13) Uani 1 2 d S T P . .
H6 H 0.503790 0.750000 0.848098 0.051 Uiso 1 2 calc R U P . .
C7 C 0.6038(4) 0.750000 0.9450(4) 0.0521(16) Uani 1 2 d S T P . .
H7 H 0.568937 0.750000 1.000112 0.063 Uiso 1 2 calc R U P . .
C8 C 0.6903(3) 0.750000 0.9550(4) 0.0426(12) Uani 1 2 d S T P . .
H8 H 0.714409 0.750000 1.016766 0.051 Uiso 1 2 calc R U P . .
C9 C 0.7453(3) 0.750000 0.8751(3) 0.0323(10) Uani 1 2 d S T P . .
C11 C 0.6592(3) 0.750000 0.5280(3) 0.0248(8) Uani 1 2 d S T P . .
C12 C 0.7360(3) 0.750000 0.4666(3) 0.0274(9) Uani 1 2 d S T P . .
C13 C 0.8201(3) 0.750000 0.4946(3) 0.0415(12) Uani 1 2 d S T P . .
H13 H 0.834758 0.750000 0.559864 0.050 Uiso 1 2 calc R U P . .
C14 C 0.8830(3) 0.750000 0.4255(4) 0.0482(14) Uani 1 2 d S T P . .
H14 H 0.941338 0.750000 0.444421 0.058 Uiso 1 2 calc R U P . .
C15 C 0.8642(4) 0.750000 0.3321(3) 0.0413(12) Uani 1 2 d S T P . .
H15 H 0.907778 0.750000 0.285245 0.050 Uiso 1 2 calc R U P . .
C16 C 0.7779(3) 0.750000 0.3079(3) 0.0309(9) Uani 1 2 d S T P . .
C17 C 0.4783(2) 0.61947(14) 0.3813(2) 0.0304(6) Uani 1 1 d . . . . .
C18 C 0.4022(2) 0.64913(16) 0.3858(3) 0.0354(7) Uani 1 1 d . . . . .
H18 H 0.401419 0.688546 0.370287 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3266(2) 0.62245(18) 0.4125(3) 0.0438(9) Uani 1 1 d . . . . .
H19 H 0.274788 0.643575 0.415442 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3270(3) 0.56505(18) 0.4348(3) 0.0481(9) Uani 1 1 d . . . . .
H20 H 0.275346 0.546338 0.451872 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4030(3) 0.53509(18) 0.4322(3) 0.0506(10) Uani 1 1 d . . . . .
H21 H 0.403746 0.495842 0.448895 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4784(2) 0.56184(15) 0.4055(3) 0.0412(8) Uani 1 1 d . . . . .
H22 H 0.530265 0.540793 0.403613 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5795(2) 0.61539(15) 0.2167(3) 0.0344(7) Uani 1 1 d . . . . .
C24 C 0.6006(4) 0.55788(18) 0.2134(4) 0.0614(13) Uani 1 1 d . . . . .
H24 H 0.616496 0.538344 0.269604 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5983(4) 0.5291(2) 0.1277(4) 0.0759(17) Uani 1 1 d . . . . .
H25 H 0.612449 0.489739 0.125760 0.091 Uiso 1 1 calc R U . . .
C26 C 0.5757(3) 0.5567(2) 0.0453(4) 0.0581(13) Uani 1 1 d . . . . .
H26 H 0.573221 0.536441 -0.012892 0.070 Uiso 1 1 calc R U . . .
C27 C 0.5571(3) 0.6134(2) 0.0484(3) 0.0532(10) Uani 1 1 d . . . . .
H27 H 0.542879 0.633148 -0.008125 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5589(3) 0.64273(17) 0.1347(3) 0.0412(8) Uani 1 1 d . . . . .
H28 H 0.545637 0.682249 0.136082 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6644(2) 0.62107(15) 0.3958(3) 0.0420(8) Uani 1 1 d . . . . .
C30 C 0.6609(3) 0.61373(16) 0.4933(3) 0.0521(11) Uani 1 1 d . . . . .
H30 H 0.608428 0.618352 0.526304 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7368(4) 0.59924(19) 0.5430(4) 0.0762(18) Uani 1 1 d . . . . .
H31 H 0.735541 0.593076 0.609474 0.091 Uiso 1 1 calc R U . . .
C32 C 0.8124(3) 0.5943(2) 0.4935(6) 0.090(2) Uani 1 1 d . . . . .
H32 H 0.863296 0.585340 0.527076 0.108 Uiso 1 1 calc R U . . .
C33 C 0.8166(3) 0.6016(2) 0.3989(6) 0.085(2) Uani 1 1 d . . . . .
H33 H 0.869585 0.597589 0.366578 0.102 Uiso 1 1 calc R U . . .
C34 C 0.7431(3) 0.61500(19) 0.3497(4) 0.0586(13) Uani 1 1 d . . . . .
H34 H 0.745946 0.620226 0.283091 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7290(6) 0.4080(3) 0.3205(4) 0.100(2) Uani 1 1 d . . . A 1
H35A H 0.747400 0.376132 0.279375 0.120 Uiso 1 1 calc R U . A 1
H35B H 0.725859 0.394054 0.386537 0.120 Uiso 1 1 calc R U . A 1
C36 C 0.7905(7) 0.4558(3) 0.3136(5) 0.123(3) Uani 1 1 d . . . A 1
H36A H 0.794654 0.468370 0.247626 0.184 Uiso 1 1 calc R U . A 1
H36B H 0.846823 0.443174 0.335657 0.184 Uiso 1 1 calc R U . A 1
H36C H 0.770687 0.487586 0.353026 0.184 Uiso 1 1 calc R U . A 1
O3 O 0.6575(4) 0.42644(17) 0.2944(3) 0.1052(16) Uani 1 1 d . . . A 1
C37 C 0.5907(5) 0.3829(3) 0.3119(6) 0.101(2) Uani 1 1 d . . . A 1
H37A H 0.609563 0.345847 0.285767 0.121 Uiso 1 1 calc R U . A 1
H37B H 0.582478 0.378240 0.380995 0.121 Uiso 1 1 calc R U . A 1
C38 C 0.5124(5) 0.3987(2) 0.2700(5) 0.0900(19) Uani 1 1 d . . . A 1
H38A H 0.499733 0.438561 0.285290 0.135 Uiso 1 1 calc R U . A 1
H38B H 0.466620 0.374205 0.294208 0.135 Uiso 1 1 calc R U . A 1
H38C H 0.516573 0.394288 0.201127 0.135 Uiso 1 1 calc R U . 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'
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'
P P 0.2955 0.4335 '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
C1 Ir1 N3 77.67(15) . . ?
C1 Ir1 P1 91.157(19) . 7_575 ?
N3 Ir1 P1 93.48(2) . 7_575 ?
C1 Ir1 P1 91.16(2) . . ?
N3 Ir1 P1 93.48(2) . . ?
P1 Ir1 P1 172.98(4) 7_575 . ?
C1 Ir1 H1A 93.7(18) . . ?
N3 Ir1 H1A 171.4(18) . . ?
P1 Ir1 H1A 86.62(4) 7_575 . ?
P1 Ir1 H1A 86.62(4) . . ?
C1 Ir1 H1B 178.2(17) . . ?
N3 Ir1 H1B 100.6(17) . . ?
P1 Ir1 H1B 88.94(10) 7_575 . ?
P1 Ir1 H1B 88.94(10) . . ?
H1A Ir1 H1B 88(2) . . ?
C29 P1 C17 105.89(16) . . ?
C29 P1 C23 102.94(18) . . ?
C17 P1 C23 99.94(15) . . ?
C29 P1 Ir1 110.23(12) . . ?
C17 P1 Ir1 117.09(11) . . ?
C23 P1 Ir1 119.05(12) . . ?
N2 B1 N1 98.4(4) . . ?
N2 B1 H1C 106(4) . . ?
N1 B1 H1C 111(4) . . ?
C16 O2 H2C 109(4) . . ?
C4 N1 C11 119.2(4) . . ?
C4 N1 B1 109.3(4) . . ?
C11 N1 B1 131.5(4) . . ?
C5 N2 C9 124.0(4) . . ?
C5 N2 B1 111.9(4) . . ?
C9 N2 B1 124.1(4) . . ?
C16 N3 C12 119.8(4) . . ?
C16 N3 Ir1 122.7(3) . . ?
C12 N3 Ir1 117.6(3) . . ?
C2 C1 C11 116.3(4) . . ?
C2 C1 Ir1 128.3(3) . . ?
C11 C1 Ir1 115.4(3) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
N1 C4 C3 122.0(4) . . ?
N1 C4 C5 111.5(4) . . ?
C3 C4 C5 126.4(4) . . ?
N2 C5 C6 121.8(4) . . ?
N2 C5 C4 108.9(4) . . ?
C6 C5 C4 129.3(5) . . ?
C5 C6 C7 116.4(5) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C8 C7 C6 121.9(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
O1 C9 N2 120.3(4) . . ?
O1 C9 C8 125.1(5) . . ?
N2 C9 C8 114.6(4) . . ?
N1 C11 C1 122.5(4) . . ?
N1 C11 C12 120.6(4) . . ?
C1 C11 C12 116.9(4) . . ?
N3 C12 C13 120.1(4) . . ?
N3 C12 C11 112.5(4) . . ?
C13 C12 C11 127.4(4) . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 122.2(5) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 116.8(5) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
N3 C16 O2 118.0(4) . . ?
N3 C16 C15 122.7(4) . . ?
O2 C16 C15 119.3(4) . . ?
C18 C17 C22 118.6(3) . . ?
C18 C17 P1 121.2(3) . . ?
C22 C17 P1 119.9(3) . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 118.9(4) . . ?
C28 C23 P1 121.4(3) . . ?
C24 C23 P1 119.6(3) . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 121.0(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 P1 121.0(3) . . ?
C34 C29 P1 118.9(3) . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 119.2(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C29 121.4(5) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
O3 C35 C36 107.4(7) . . ?
O3 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O3 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 O3 C37 110.0(5) . . ?
C38 C37 O3 111.1(6) . . ?
C38 C37 H37A 109.4 . . ?
O3 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
O3 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 C1 2.081(4) . ?
Ir1 N3 2.133(3) . ?
Ir1 P1 2.2980(9) 7_575 ?
Ir1 P1 2.2980(9) . ?
Ir1 H1A 1.38(4) . ?
Ir1 H1B 1.41(4) . ?
P1 C29 1.818(4) . ?
P1 C17 1.836(3) . ?
P1 C23 1.839(4) . ?
B1 N2 1.555(7) . ?
B1 N1 1.600(6) . ?
B1 H1C 1.12(8) . ?
O1 C9 1.232(6) . ?
O2 C16 1.333(6) . ?
O2 H2C 0.83(6) . ?
N1 C4 1.340(6) . ?
N1 C11 1.365(5) . ?
N2 C5 1.349(6) . ?
N2 C9 1.389(6) . ?
N3 C16 1.331(6) . ?
N3 C12 1.370(5) . ?
C1 C2 1.400(6) . ?
C1 C11 1.408(6) . ?
C2 C3 1.380(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.460(7) . ?
C5 C6 1.364(7) . ?
C6 C7 1.415(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(7) . ?
C8 H8 0.9500 . ?
C11 C12 1.481(6) . ?
C12 C13 1.373(6) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.352(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C17 C18 1.380(5) . ?
C17 C22 1.394(5) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.363(6) . ?
C23 C24 1.389(6) . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 C34 1.400(6) . ?
C30 C31 1.420(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.349(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 O3 1.255(10) . ?
C35 C36 1.479(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O3 C37 1.481(9) . ?
C37 C38 1.408(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
N2 B1 N1 C4 0.000(1) . . . . ?
N2 B1 N1 C11 180.000(1) . . . . ?
N1 B1 N2 C5 0.000(1) . . . . ?
N1 B1 N2 C9 180.000(1) . . . . ?
C11 C1 C2 C3 0.000(1) . . . . ?
Ir1 C1 C2 C3 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C11 N1 C4 C3 0.000(1) . . . . ?
B1 N1 C4 C3 180.000(1) . . . . ?
C11 N1 C4 C5 180.000(1) . . . . ?
B1 N1 C4 C5 0.000(1) . . . . ?
C2 C3 C4 N1 0.000(1) . . . . ?
C2 C3 C4 C5 180.000(1) . . . . ?
C9 N2 C5 C6 0.000(2) . . . . ?
B1 N2 C5 C6 180.000(1) . . . . ?
C9 N2 C5 C4 180.000(1) . . . . ?
B1 N2 C5 C4 0.000(1) . . . . ?
N1 C4 C5 N2 0.000(1) . . . . ?
C3 C4 C5 N2 180.000(1) . . . . ?
N1 C4 C5 C6 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
N2 C5 C6 C7 0.000(2) . . . . ?
C4 C5 C6 C7 180.000(1) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C6 C7 C8 C9 0.000(2) . . . . ?
C5 N2 C9 O1 180.000(1) . . . . ?
B1 N2 C9 O1 0.000(1) . . . . ?
C5 N2 C9 C8 0.000(1) . . . . ?
B1 N2 C9 C8 180.000(1) . . . . ?
C7 C8 C9 O1 180.000(1) . . . . ?
C7 C8 C9 N2 0.000(2) . . . . ?
C4 N1 C11 C1 0.000(1) . . . . ?
B1 N1 C11 C1 180.000(1) . . . . ?
C4 N1 C11 C12 180.000(1) . . . . ?
B1 N1 C11 C12 0.000(1) . . . . ?
C2 C1 C11 N1 0.000(1) . . . . ?
Ir1 C1 C11 N1 180.000(1) . . . . ?
C2 C1 C11 C12 180.000(1) . . . . ?
Ir1 C1 C11 C12 0.000(1) . . . . ?
C16 N3 C12 C13 0.000(1) . . . . ?
Ir1 N3 C12 C13 180.000(1) . . . . ?
C16 N3 C12 C11 180.000(1) . . . . ?
Ir1 N3 C12 C11 0.000(1) . . . . ?
N1 C11 C12 N3 180.000(1) . . . . ?
C1 C11 C12 N3 0.000(1) . . . . ?
N1 C11 C12 C13 0.000(1) . . . . ?
C1 C11 C12 C13 180.000(1) . . . . ?
N3 C12 C13 C14 0.000(1) . . . . ?
C11 C12 C13 C14 180.000(1) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C13 C14 C15 C16 0.000(1) . . . . ?
C12 N3 C16 O2 180.000(0) . . . . ?
Ir1 N3 C16 O2 0.000(1) . . . . ?
C12 N3 C16 C15 0.000(1) . . . . ?
Ir1 N3 C16 C15 180.000(0) . . . . ?
C14 C15 C16 N3 0.000(1) . . . . ?
C14 C15 C16 O2 180.000(1) . . . . ?
C29 P1 C17 C18 148.3(3) . . . . ?
C23 P1 C17 C18 -105.1(3) . . . . ?
Ir1 P1 C17 C18 24.9(3) . . . . ?
C29 P1 C17 C22 -39.0(3) . . . . ?
C23 P1 C17 C22 67.7(3) . . . . ?
Ir1 P1 C17 C22 -162.3(2) . . . . ?
C22 C17 C18 C19 -0.8(5) . . . . ?
P1 C17 C18 C19 172.0(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C19 C20 C21 C22 -1.4(7) . . . . ?
C20 C21 C22 C17 0.3(7) . . . . ?
C18 C17 C22 C21 0.8(6) . . . . ?
P1 C17 C22 C21 -172.2(3) . . . . ?
C29 P1 C23 C28 -144.6(3) . . . . ?
C17 P1 C23 C28 106.4(3) . . . . ?
Ir1 P1 C23 C28 -22.3(3) . . . . ?
C29 P1 C23 C24 38.2(4) . . . . ?
C17 P1 C23 C24 -70.7(4) . . . . ?
Ir1 P1 C23 C24 160.5(3) . . . . ?
C28 C23 C24 C25 -1.6(7) . . . . ?
P1 C23 C24 C25 175.6(4) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C24 C25 C26 C27 1.3(8) . . . . ?
C25 C26 C27 C28 -1.5(7) . . . . ?
C24 C23 C28 C27 1.4(6) . . . . ?
P1 C23 C28 C27 -175.8(3) . . . . ?
C26 C27 C28 C23 0.2(7) . . . . ?
C17 P1 C29 C30 -42.8(3) . . . . ?
C23 P1 C29 C30 -147.3(3) . . . . ?
Ir1 P1 C29 C30 84.7(3) . . . . ?
C17 P1 C29 C34 149.8(3) . . . . ?
C23 P1 C29 C34 45.4(4) . . . . ?
Ir1 P1 C29 C34 -82.6(3) . . . . ?
C34 C29 C30 C31 -1.2(6) . . . . ?
P1 C29 C30 C31 -168.5(3) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C30 C31 C32 C33 -1.3(8) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C29 -0.1(8) . . . . ?
C30 C29 C34 C33 0.4(7) . . . . ?
P1 C29 C34 C33 168.0(4) . . . . ?
C36 C35 O3 C37 -172.4(6) . . . . ?
C35 O3 C37 C38 -170.7(6) . . . . ?
