#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:43:45 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/71/1567151.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_1567151
loop_
_publ_author_name
'Jain, Anant Kumar'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Goldberg, Karen I.'
_publ_section_title
;
 The underappreciated influence of ancillary halide on metal-ligand proton
 tautomerism.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              7837
_journal_page_last               7845
_journal_paper_doi               10.1039/d2sc00279e
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C23 H42 Ir N4 O P2, Br'
_chemical_formula_sum            'C23 H42 Br Ir N4 O P2'
_chemical_formula_weight         724.65
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.189(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7005(4)
_cell_length_b                   8.11750(10)
_cell_length_c                   21.3840(4)
_cell_measurement_reflns_used    20097
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.1100
_cell_measurement_theta_min      4.2200
_cell_volume                     2864.81(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2019)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  25.00   0.50    3.00    --  -48.77  26.00 -52.00  120
  2  ω    -50.00  23.00   0.50    3.00    --  -48.77  57.00-120.00  146
  3  ω    -50.00 -24.00   0.50   12.00    --  -84.25  45.00 -90.00   52
  4  ω    -61.00  23.00   0.50    3.00    --  -48.77  57.00   0.00  168
  5  ω    -26.00  25.00   0.50    3.00    --  -48.77  19.00 120.00  102
  6  ω    -21.00   7.00   0.50    3.00    --  -48.77  77.00 120.00   56
  7  ω    -69.00 -27.00   0.50    3.00    --  -48.77  77.00 120.00   84
  8  ω    -64.00 -38.00   0.50   12.00    --  -84.25  61.00 120.00   52
  9  ω   -122.00 -41.00   0.50    3.00    --  -48.77 -26.00 143.00  162
 10  ω    -24.00  29.00   0.50    3.00    --   48.77 -26.00 143.00  106
 11  ω     38.00  68.00   0.50   12.00    --  105.75 -61.00 150.00   60
 12  ω     79.00 122.00   0.50   12.00    --  105.75 -80.00 126.86   86
 13  ω    100.00 169.00   0.50   12.00    --  105.75  15.00  60.00  138
 14  ω    129.00 171.00   0.50   12.00    --  105.75  61.00 120.00   84
 15  ω    107.00 173.00   0.50   12.00    --  105.75  48.00 142.20  132
 16  ω    103.00 178.00   0.50   12.00    --  105.75  15.00 120.00  150
 17  ω     97.00 164.00   0.50   12.00    --  105.75  45.00   0.00  134
 18  ω     98.00 161.00   0.50   12.00    --  105.75  26.00 -52.00  126
 19  ω    110.00 147.00   0.50   12.00    --  105.75  15.00-150.00   74
 20  ω    150.00 176.00   0.50   12.00    --  105.75  15.00-150.00   52
 21  ω    125.00 175.00   0.50   12.00    --  105.75  61.00-150.00  100
 22  ω    102.00 165.00   0.50   12.00    --  105.75  30.00 -90.00  126
 23  ω     87.00 113.00   0.50   12.00    --  105.75 -80.00 -63.60   52
 24  ω     92.00 118.00   0.50   12.00    --  105.75 -80.00  -6.50   52
 25  ω     73.00 117.00   0.50   12.00    --  105.75 -80.00 -99.92   88
 26  ω     82.00 126.00   0.50   12.00    --  105.75 -80.00-155.00   88
 27  ω     53.00  89.00   0.50   12.00    --  105.75 -77.00-120.00   72
 28  ω     35.00  63.00   0.50   12.00    --  105.75 -61.00 -60.00   56
 29  ω     37.00 101.00   0.50   12.00    --  105.75 -77.00 -60.00  128
 30  ω     54.00  80.00   0.50   12.00    --  105.75 -80.00  -6.50   52
 31  ω     37.00  68.00   0.50   12.00    --  105.75 -61.00  30.00   62
 32  ω     60.00 123.00   0.50   12.00    --  105.75 -80.00  60.27  126
 33  ω     41.00 122.00   0.50    3.00    --   48.77  26.00 -52.00  162
 34  ω     39.00  64.00   0.50   12.00    --  105.75 -61.00  60.00   50
 35  ω     45.00  73.00   0.50   12.00    --  105.75 -77.00  30.00   56
 36  ω     43.00  95.00   0.50   12.00    --  105.75 -77.00   0.00  104
 37  ω     38.00  68.00   0.50   12.00    --  105.75 -61.00  90.00   60
 38  ω     37.00  63.00   0.50   12.00    --  105.75 -80.00 126.86   52
 39  ω     40.00  88.00   0.50   12.00    --  105.75 -77.00 150.00   96
 40  ω     40.00  83.00   0.50   12.00    --  105.75 -77.00  90.00   86
 41  ω     37.00 124.00   0.50   12.00    --  105.75 -80.00  23.69  174
 42  ω     34.00  60.00   0.50   12.00    --  105.75 -61.00-150.00   52
 43  ω     42.00  78.00   0.50   12.00    --  105.75 -80.00-155.00   72
 44  ω     37.00  80.00   0.50   12.00    --  105.75 -77.00-150.00   86
 45  ω     40.00  74.00   0.50   12.00    --  105.75 -80.00 -63.60   68
 46  ω     34.00  59.00   0.50   12.00    --  105.75 -61.00-180.00   50
 47  ω    -10.00  17.00   0.50    3.00    --   48.77 -19.00   0.00   54
 48  ω     36.00  66.00   0.50   12.00    --  105.75 -61.00 120.00   60
 49  ω   -158.00 -92.00   0.50   12.00    --  -84.25 -26.00 143.00  132
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0925882000
_diffrn_orient_matrix_UB_12      0.0021706000
_diffrn_orient_matrix_UB_13      -0.0184073000
_diffrn_orient_matrix_UB_21      -0.0019573000
_diffrn_orient_matrix_UB_22      0.1837770000
_diffrn_orient_matrix_UB_23      -0.0184985000
_diffrn_orient_matrix_UB_31      -0.0118891000
_diffrn_orient_matrix_UB_32      -0.0474049000
_diffrn_orient_matrix_UB_33      -0.0726888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44440
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.677
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.875
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       needle
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.044
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0671P)²+6.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                5235
_reflns_number_total             5853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00279e2.cif
_cod_data_source_block           8044
_cod_depositor_comments
'Adding full bibliography for 1567146--1567153.cif.'
_cod_database_code               1567151
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.890
_shelx_estimated_absorpt_t_min   0.237
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.089
_oxdiff_exptl_absorpt_empirical_full_min 0.500
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 0.23703(2) 0.33693(2) 0.36891(2) 0.02352(10) Uani 1 1 d . . . . .
P1 P 0.33875(8) 0.40236(16) 0.32753(6) 0.0271(3) Uani 1 1 d . . . . .
P2 P 0.14274(8) 0.34308(14) 0.42092(6) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.1758(3) 0.0331(6) 0.2899(3) 0.0540(13) Uani 1 1 d . . . . .
N1 N 0.3022(3) 0.5501(5) 0.4167(2) 0.0263(8) Uani 1 1 d . . . . .
N2 N 0.4087(3) 0.6893(6) 0.4182(2) 0.0331(10) Uani 1 1 d . . . . .
H2 H 0.451777 0.719846 0.409744 0.040 Uiso 1 1 calc R . . . .
N3 N 0.1490(3) 0.5808(6) 0.5191(2) 0.0300(9) Uani 1 1 d . . . . .
N4 N 0.2588(3) 0.4229(5) 0.5454(2) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.292547 0.346580 0.542235 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3629(3) 0.5582(7) 0.3929(2) 0.0294(10) Uani 1 1 d . . . . .
C2 C 0.3102(4) 0.6819(6) 0.4585(3) 0.0301(11) Uani 1 1 d . . . . .
H2a H 0.275619 0.708484 0.482193 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3772(4) 0.7686(7) 0.4598(3) 0.0350(12) Uani 1 1 d . . . . .
H3a H 0.397900 0.865695 0.484983 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4258(3) 0.2605(7) 0.3435(3) 0.0326(11) Uani 1 1 d . . . . .
C5 C 0.5064(4) 0.3472(8) 0.3555(4) 0.0422(14) Uani 1 1 d . . . . .
H5a H 0.504643 0.401562 0.314047 0.063 Uiso 1 1 calc GR . . . .
H5b H 0.550357 0.266003 0.369051 0.063 Uiso 1 1 calc GR . . . .
H5c H 0.515952 0.429598 0.390992 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.4066(4) 0.1381(8) 0.2860(3) 0.0440(14) Uani 1 1 d . . . . .
H6a H 0.350720 0.098995 0.273984 0.066 Uiso 1 1 calc GR . . . .
H6b H 0.443866 0.044449 0.299844 0.066 Uiso 1 1 calc GR . . . .
H6c H 0.412731 0.192037 0.247119 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.4313(4) 0.1682(8) 0.4079(3) 0.0454(15) Uani 1 1 d . . . . .
H7a H 0.441688 0.247225 0.444730 0.068 Uiso 1 1 calc GR . . . .
H7b H 0.475677 0.088046 0.419383 0.068 Uiso 1 1 calc GR . . . .
H7c H 0.380193 0.110637 0.400645 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.3070(4) 0.5212(8) 0.2475(3) 0.0390(13) Uani 1 1 d . . . . .
C9 C 0.2516(5) 0.6604(9) 0.2556(3) 0.055(2) Uani 1 1 d . . . . .
H9a H 0.203962 0.612091 0.261719 0.083 Uiso 1 1 calc GR . . . .
H9b H 0.234133 0.729863 0.215430 0.083 Uiso 1 1 calc GR . . . .
H9c H 0.281509 0.727498 0.294895 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.3778(5) 0.5957(9) 0.2332(3) 0.0500(16) Uani 1 1 d . . . . .
H10a H 0.411769 0.658927 0.272311 0.075 Uiso 1 1 calc GR . . . .
H10b H 0.357276 0.668702 0.194216 0.075 Uiso 1 1 calc GR . . . .
H10c H 0.410045 0.507423 0.223927 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.2582(4) 0.4080(9) 0.1902(3) 0.0470(15) Uani 1 1 d . . . . .
H11a H 0.293189 0.319142 0.185304 0.070 Uiso 1 1 calc GR . . . .
H11b H 0.237379 0.471356 0.148439 0.070 Uiso 1 1 calc GR . . . .
H11c H 0.212825 0.360684 0.200055 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.1851(3) 0.4583(6) 0.4988(2) 0.0253(10) Uani 1 1 d . . . . .
C13 C 0.2037(4) 0.6226(7) 0.5817(3) 0.0345(12) Uani 1 1 d . . . . .
H13 H 0.195176 0.706645 0.609406 0.041 Uiso 1 1 calc R . . . .
C14 C 0.2710(3) 0.5277(7) 0.5984(2) 0.0334(11) Uani 1 1 d . . . . .
H14 H 0.317277 0.532766 0.638556 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0521(3) 0.4629(6) 0.3676(2) 0.0293(10) Uani 1 1 d . . . . .
C16 C -0.0154(3) 0.4758(8) 0.3951(3) 0.0378(12) Uani 1 1 d . . . . .
H16a H -0.041283 0.367946 0.392431 0.057 Uiso 1 1 calc GR . . . .
H16b H -0.055708 0.555963 0.368552 0.057 Uiso 1 1 calc GR . . . .
H16c H 0.006901 0.511919 0.441931 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.0834(4) 0.6368(7) 0.3604(3) 0.0365(12) Uani 1 1 d . . . . .
H18a H 0.104504 0.690124 0.404467 0.055 Uiso 1 1 calc GR . . . .
H18b H 0.038751 0.702626 0.329995 0.055 Uiso 1 1 calc GR . . . .
H18c H 0.126626 0.628081 0.342132 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.0189(4) 0.3864(8) 0.2967(3) 0.0385(13) Uani 1 1 d . . . . .
H19a H 0.061773 0.384347 0.277840 0.058 Uiso 1 1 calc GR . . . .
H19b H -0.026671 0.452651 0.267781 0.058 Uiso 1 1 calc GR . . . .
H19c H 0.000379 0.273748 0.299385 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.1137(4) 0.1441(6) 0.4528(3) 0.0311(11) Uani 1 1 d . . . . .
C20 C 0.0492(4) 0.0520(7) 0.3960(3) 0.0375(12) Uani 1 1 d . . . . .
H21a H -0.000336 0.118380 0.379390 0.056 Uiso 1 1 calc GR . . . .
H21b H 0.037460 -0.053571 0.412816 0.056 Uiso 1 1 calc GR . . . .
H21c H 0.069118 0.032145 0.359478 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.1900(4) 0.0381(7) 0.4791(3) 0.0370(12) Uani 1 1 d . . . . .
H22a H 0.209001 0.013577 0.442435 0.055 Uiso 1 1 calc GR . . . .
H22b H 0.177594 -0.065050 0.497244 0.055 Uiso 1 1 calc GR . . . .
H22c H 0.232262 0.097755 0.514643 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.0830(4) 0.1768(7) 0.5103(3) 0.0363(13) Uani 1 1 d . . . . .
H23a H 0.123983 0.238725 0.545885 0.054 Uiso 1 1 calc GR . . . .
H23b H 0.072581 0.071669 0.528193 0.054 Uiso 1 1 calc GR . . . .
H23c H 0.032710 0.240911 0.493323 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.1980(4) 0.1521(8) 0.3208(3) 0.0381(13) Uani 1 1 d . . . . .
Br1 Br 0.57794(4) 0.81381(8) 0.40568(3) 0.04023(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'
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'
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
P2 Ir1 P1 164.68(4) . . ?
N1 Ir1 P1 68.81(12) . . ?
N1 Ir1 P2 96.40(12) . . ?
C23 Ir1 P1 99.28(19) . . ?
C23 Ir1 P2 95.60(19) . . ?
C23 Ir1 N1 168.0(2) . . ?
C1 P1 Ir1 82.32(17) . . ?
C1 P1 C4 110.0(2) . . ?
C1 P1 C8 104.7(3) . . ?
C4 P1 Ir1 119.46(18) . . ?
C4 P1 C8 116.4(3) . . ?
C8 P1 Ir1 116.6(2) . . ?
C12 P2 Ir1 108.71(16) . . ?
C12 P2 C15 105.6(2) . . ?
C12 P2 C19 100.6(2) . . ?
C15 P2 Ir1 109.08(17) . . ?
C15 P2 C19 112.2(3) . . ?
C19 P2 Ir1 119.37(17) . . ?
C1 N1 Ir1 103.1(3) . . ?
C1 N1 C2 107.4(4) . . ?
C2 N1 Ir1 149.4(4) . . ?
C1 N2 C3 108.0(5) . . ?
C12 N3 C13 104.3(4) . . ?
C12 N4 C14 107.4(4) . . ?
N1 C1 P1 105.0(4) . . ?
N2 C1 P1 144.1(4) . . ?
N2 C1 N1 109.8(5) . . ?
N1 C2 C3 107.5(5) . . ?
C2 C3 N2 107.3(5) . . ?
C5 C4 P1 114.1(4) . . ?
C5 C4 C7 108.7(5) . . ?
C6 C4 P1 109.2(4) . . ?
C6 C4 C5 111.0(5) . . ?
C6 C4 C7 109.2(5) . . ?
C7 C4 P1 104.3(4) . . ?
C9 C8 P1 105.5(4) . . ?
C10 C8 P1 113.2(4) . . ?
C10 C8 C9 109.6(6) . . ?
C10 C8 C11 110.3(5) . . ?
C11 C8 P1 108.7(4) . . ?
C11 C8 C9 109.4(6) . . ?
N3 C12 P2 126.3(4) . . ?
N3 C12 N4 111.5(4) . . ?
N4 C12 P2 122.2(4) . . ?
C14 C13 N3 110.9(5) . . ?
C13 C14 N4 106.0(5) . . ?
C16 C15 P2 115.1(4) . . ?
C16 C15 C17 109.7(5) . . ?
C16 C15 C18 109.5(5) . . ?
C17 C15 P2 106.1(4) . . ?
C17 C15 C18 107.0(5) . . ?
C18 C15 P2 109.2(4) . . ?
C20 C19 P2 110.7(4) . . ?
C20 C19 C22 109.9(5) . . ?
C21 C19 P2 107.1(4) . . ?
C21 C19 C20 108.9(5) . . ?
C21 C19 C22 108.9(5) . . ?
C22 C19 P2 111.2(4) . . ?
O1 C23 Ir1 177.5(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 P1 2.3363(12) . ?
Ir1 P2 2.3166(12) . ?
Ir1 N1 2.125(4) . ?
Ir1 C23 1.809(6) . ?
P1 C1 1.818(6) . ?
P1 C4 1.854(6) . ?
P1 C8 1.865(6) . ?
P2 C12 1.819(5) . ?
P2 C15 1.869(5) . ?
P2 C19 1.895(5) . ?
O1 C23 1.156(7) . ?
N1 C1 1.347(7) . ?
N1 C2 1.368(7) . ?
N2 C1 1.329(7) . ?
N2 C3 1.370(7) . ?
N3 C12 1.336(7) . ?
N3 C13 1.382(7) . ?
N4 C12 1.355(7) . ?
N4 C14 1.369(7) . ?
C2 C3 1.370(8) . ?
C4 C5 1.528(8) . ?
C4 C6 1.520(8) . ?
C4 C7 1.540(8) . ?
C8 C9 1.547(9) . ?
C8 C10 1.518(9) . ?
C8 C11 1.526(9) . ?
C13 C14 1.354(9) . ?
C15 C16 1.514(8) . ?
C15 C17 1.544(8) . ?
C15 C18 1.546(7) . ?
C19 C20 1.528(8) . ?
C19 C21 1.526(8) . ?
C19 C22 1.536(8) . ?
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
N2 H2 Br1 0.88 2.39 3.262(5) 170.7 . yes
N4 H4 Br1 0.88 2.52 3.309(5) 149.8 3_666 yes
