#------------------------------------------------------------------------------
#$Date: 2020-07-01 00:34:00 +0300 (Wed, 01 Jul 2020) $
#$Revision: 253571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517817.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_4517817
loop_
_publ_author_name
'Blumenberg, Jonas'
'Kampert, Florian'
'Hepp, Alexander'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Synthesis of IrIII Hydrido Complexes by Oxidative Addition of Halogenated
 Theophylline and Adenine Derivatives
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c02290
_journal_year                    2020
_chemical_formula_sum            'C50 H42 Br2 Cl13 Ir N10 P2'
_chemical_formula_weight         1657.74
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.9080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4686(5)
_cell_length_b                   18.0388(8)
_cell_length_c                   31.6485(13)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.210
_cell_measurement_theta_min      2.293
_cell_volume                     5944.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            110068
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.423
_diffrn_reflns_theta_min         3.427
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         22578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0202P)²+11.9589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17522
_reflns_number_total             22578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c02290_si_006.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517817
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.280
_shelx_estimated_absorpt_t_max   0.482
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 0.32771(2) 0.26485(2) 0.62362(2) 0.00675(2) Uani 1 1 d . . . . .
Br1A Br 0.87147(3) 0.17358(2) 0.69413(2) 0.02120(7) Uani 1 1 d . . . . .
Br1B Br 0.86132(3) 0.38735(2) 0.67461(2) 0.01665(6) Uani 1 1 d . . . . .
P1 P 0.28497(6) 0.35354(4) 0.57262(2) 0.00859(12) Uani 1 1 d . . . . .
P2 P 0.33375(6) 0.16111(4) 0.58176(2) 0.00941(12) Uani 1 1 d . . . . .
Cl1 Cl 0.09583(6) 0.26289(4) 0.63691(2) 0.01114(11) Uani 1 1 d . . . . .
N1A N 0.3034(2) 0.10536(13) 0.72657(7) 0.0119(4) Uani 1 1 d . . . . .
N1B N 0.2968(2) 0.44761(13) 0.71327(7) 0.0117(4) Uani 1 1 d . . . . .
N3A N 0.3740(2) 0.19251(12) 0.67683(7) 0.0091(4) Uani 1 1 d . . . . .
N3B N 0.3688(2) 0.35019(12) 0.66991(7) 0.0091(4) Uani 1 1 d . . . . .
N6A N 0.4379(3) 0.02344(14) 0.76519(8) 0.0166(5) Uani 1 1 d . . . . .
N6B N 0.4310(3) 0.53863(15) 0.74402(9) 0.0202(6) Uani 1 1 d . . . . .
N7A N 0.6587(2) 0.10531(13) 0.72698(8) 0.0148(5) Uani 1 1 d . . . . .
N7B N 0.6483(2) 0.45502(13) 0.70694(8) 0.0136(5) Uani 1 1 d . . . . .
N9A N 0.6083(2) 0.19788(13) 0.67979(7) 0.0116(4) Uani 1 1 d . . . . .
N9B N 0.6025(2) 0.34943(12) 0.66681(7) 0.0099(4) Uani 1 1 d . . . . .
C2A C 0.2847(2) 0.15742(14) 0.69693(8) 0.0105(5) Uani 1 1 d . . . . .
H2A H 0.198063 0.171473 0.689020 0.013 Uiso 1 1 calc R U . . .
C2B C 0.2795(3) 0.38800(15) 0.68859(8) 0.0097(5) Uani 1 1 d . . . . .
C4A C 0.4946(2) 0.17118(15) 0.69109(8) 0.0103(5) Uani 1 1 d . . . . .
C4B C 0.4906(2) 0.37684(14) 0.67934(8) 0.0102(5) Uani 1 1 d . . . . .
C5A C 0.5258(3) 0.11477(15) 0.72041(8) 0.0111(5) Uani 1 1 d . . . . .
C5B C 0.5176(3) 0.44004(15) 0.70393(8) 0.0116(5) Uani 1 1 d . . . . .
C6A C 0.4241(3) 0.07937(15) 0.73815(9) 0.0119(5) Uani 1 1 d . . . . .
C6B C 0.4163(3) 0.47657(15) 0.72093(9) 0.0126(5) Uani 1 1 d . . . . .
C8A C 0.7007(3) 0.15628(16) 0.70250(9) 0.0139(5) Uani 1 1 d . . . . .
C8B C 0.6886(2) 0.39918(15) 0.68459(9) 0.0112(5) Uani 1 1 d . . . . .
C10 C 0.1448(3) 0.34550(15) 0.53358(8) 0.0115(5) Uani 1 1 d . . . . .
C11 C 0.1132(3) 0.40463(16) 0.50597(9) 0.0156(5) Uani 1 1 d . . . . .
H11 H 0.163733 0.448458 0.508257 0.019 Uiso 1 1 calc R U . . .
C12 C 0.0095(3) 0.40023(17) 0.47541(9) 0.0190(6) Uani 1 1 d . . . . .
H12 H -0.009697 0.440386 0.456393 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0667(3) 0.33710(18) 0.47247(10) 0.0216(6) Uani 1 1 d . . . . .
H13 H -0.136520 0.333282 0.450877 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0406(3) 0.27952(17) 0.50123(10) 0.0174(6) Uani 1 1 d . . . . .
H14 H -0.094581 0.237079 0.500017 0.021 Uiso 1 1 calc R U . . .
C15 C 0.0645(3) 0.28402(15) 0.53175(9) 0.0123(5) Uani 1 1 d . . . . .
H15 H 0.081507 0.244735 0.551523 0.015 Uiso 1 1 calc R U . . .
C16 C 0.4201(3) 0.37599(14) 0.54219(8) 0.0108(5) Uani 1 1 d . . . . .
C17 C 0.5419(3) 0.38455(15) 0.56437(9) 0.0147(5) Uani 1 1 d . . . . .
H17 H 0.552566 0.376521 0.594186 0.018 Uiso 1 1 calc R U . . .
C18 C 0.6475(3) 0.40455(16) 0.54370(10) 0.0172(6) Uani 1 1 d . . . . .
H18 H 0.729519 0.410160 0.559253 0.021 Uiso 1 1 calc R U . . .
C19 C 0.6322(3) 0.41631(16) 0.49996(10) 0.0174(6) Uani 1 1 d . . . . .
H19 H 0.703443 0.430877 0.485594 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5136(3) 0.40678(16) 0.47770(9) 0.0168(6) Uani 1 1 d . . . . .
H20 H 0.503933 0.414014 0.447813 0.020 Uiso 1 1 calc R U . . .
C21 C 0.4076(3) 0.38670(15) 0.49823(9) 0.0146(5) Uani 1 1 d . . . . .
H21 H 0.326398 0.380236 0.482303 0.018 Uiso 1 1 calc R U . . .
C22 C 0.2465(3) 0.44235(14) 0.59641(8) 0.0103(5) Uani 1 1 d . . . . .
C23 C 0.3360(3) 0.49862(15) 0.60553(9) 0.0124(5) Uani 1 1 d . . . . .
H23 H 0.422229 0.491682 0.599440 0.015 Uiso 1 1 calc R U . . .
C24 C 0.3004(3) 0.56521(16) 0.62355(9) 0.0166(6) Uani 1 1 d . . . . .
H24 H 0.361732 0.603622 0.629434 0.020 Uiso 1 1 calc R U . . .
C25 C 0.1746(3) 0.57487(16) 0.63280(9) 0.0171(6) Uani 1 1 d . . . . .
H25 H 0.149529 0.620413 0.644551 0.020 Uiso 1 1 calc R U . . .
C26 C 0.0857(3) 0.51843(16) 0.62498(9) 0.0154(5) Uani 1 1 d . . . . .
H26 H 0.000391 0.524858 0.632102 0.018 Uiso 1 1 calc R U . . .
C27 C 0.1206(3) 0.45277(15) 0.60682(8) 0.0126(5) Uani 1 1 d . . . . .
H27 H 0.059012 0.414402 0.601340 0.015 Uiso 1 1 calc R U . . .
C28 C 0.2586(3) 0.15407(15) 0.52669(9) 0.0129(5) Uani 1 1 d . . . . .
C29 C 0.3041(3) 0.20211(17) 0.49735(9) 0.0168(6) Uani 1 1 d . . . . .
H29 H 0.371484 0.235699 0.506244 0.020 Uiso 1 1 calc R U . . .
C30 C 0.2521(3) 0.20151(19) 0.45502(10) 0.0236(7) Uani 1 1 d . . . . .
H30 H 0.282201 0.235462 0.435348 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1562(3) 0.1512(2) 0.44172(10) 0.0278(8) Uani 1 1 d . . . . .
H31 H 0.120294 0.150659 0.412904 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1132(3) 0.10222(19) 0.47030(11) 0.0249(7) Uani 1 1 d . . . . .
H32 H 0.048114 0.067492 0.460996 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1639(3) 0.10278(17) 0.51270(10) 0.0177(6) Uani 1 1 d . . . . .
H33 H 0.133961 0.068256 0.532099 0.021 Uiso 1 1 calc R U . . .
C34 C 0.4962(3) 0.13128(15) 0.57172(8) 0.0112(5) Uani 1 1 d . . . . .
C35 C 0.6045(3) 0.17675(16) 0.57819(9) 0.0142(5) Uani 1 1 d . . . . .
H35 H 0.596415 0.225613 0.588798 0.017 Uiso 1 1 calc R U . . .
C36 C 0.7245(3) 0.15093(18) 0.56919(10) 0.0191(6) Uani 1 1 d . . . . .
H36 H 0.797632 0.182186 0.573948 0.023 Uiso 1 1 calc R U . . .
C37 C 0.7376(3) 0.08045(18) 0.55345(9) 0.0187(6) Uani 1 1 d . . . . .
H37 H 0.819529 0.062933 0.547606 0.022 Uiso 1 1 calc R U . . .
C38 C 0.6305(3) 0.03516(16) 0.54618(9) 0.0172(6) Uani 1 1 d . . . . .
H38 H 0.639360 -0.013486 0.535368 0.021 Uiso 1 1 calc R U . . .
C39 C 0.5110(3) 0.06025(15) 0.55454(9) 0.0143(5) Uani 1 1 d . . . . .
H39 H 0.438081 0.029198 0.548633 0.017 Uiso 1 1 calc R U . . .
C40 C 0.2681(3) 0.08295(14) 0.60898(9) 0.0117(5) Uani 1 1 d . . . . .
C41 C 0.1354(3) 0.08089(16) 0.61164(10) 0.0172(6) Uani 1 1 d . . . . .
H41 H 0.081856 0.118064 0.597903 0.021 Uiso 1 1 calc R U . . .
C42 C 0.0813(3) 0.02500(17) 0.63418(11) 0.0214(6) Uani 1 1 d . . . . .
H42 H -0.009078 0.023073 0.634965 0.026 Uiso 1 1 calc R U . . .
C43 C 0.1595(3) -0.02817(17) 0.65562(10) 0.0229(7) Uani 1 1 d . . . . .
H43 H 0.122804 -0.066197 0.671269 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2914(3) -0.02532(16) 0.65402(10) 0.0190(6) Uani 1 1 d . . . . .
H44 H 0.345007 -0.061148 0.668997 0.023 Uiso 1 1 calc R U . . .
C45 C 0.3457(3) 0.02947(15) 0.63071(9) 0.0142(5) Uani 1 1 d . . . . .
H45 H 0.436021 0.030540 0.629555 0.017 Uiso 1 1 calc R U . . .
C100 C 0.7322(3) 0.61346(18) 0.66711(11) 0.0223(6) Uani 1 1 d . . . . .
H100 H 0.741603 0.576422 0.690729 0.027 Uiso 1 1 calc R U . . .
C101 C 0.7553(3) 0.44046(18) 0.80629(10) 0.0198(6) Uani 1 1 d . . . . .
H101 H 0.732318 0.476334 0.782630 0.024 Uiso 1 1 calc R U . . .
C102 C 0.2349(3) 0.24131(18) 0.79405(10) 0.0220(6) Uani 1 1 d . . . . .
H102 H 0.234473 0.185997 0.791919 0.026 Uiso 1 1 calc R U . . .
C103 C 0.6134(3) 0.14975(17) 0.45214(10) 0.0194(6) Uani 1 1 d . . . . .
H103 H 0.582214 0.124461 0.477258 0.023 Uiso 1 1 calc R U . . .
Cl10 Cl 0.38281(8) 0.27395(5) 0.77991(3) 0.02983(18) Uani 1 1 d . . . . .
Cl11 Cl 0.21413(11) 0.26597(5) 0.84678(3) 0.0369(2) Uani 1 1 d . . . . .
Cl12 Cl 0.10872(8) 0.27593(5) 0.75915(3) 0.03174(19) Uani 1 1 d . . . . .
Cl13 Cl 0.89528(8) 0.39246(5) 0.79615(3) 0.03028(18) Uani 1 1 d . . . . .
Cl14 Cl 0.62782(8) 0.37794(5) 0.80861(3) 0.03163(19) Uani 1 1 d . . . . .
Cl15 Cl 0.78120(7) 0.49002(5) 0.85436(2) 0.02376(16) Uani 1 1 d . . . . .
Cl16 Cl 0.87520(8) 0.66455(5) 0.66825(3) 0.03082(19) Uani 1 1 d . . . . .
Cl17 Cl 0.60361(9) 0.67214(6) 0.67482(4) 0.0503(3) Uani 1 1 d . . . . .
Cl18 Cl 0.70368(9) 0.56512(5) 0.61831(3) 0.0339(2) Uani 1 1 d . . . . .
Cl19 Cl 0.76852(8) 0.11632(5) 0.44568(3) 0.02758(17) Uani 1 1 d . . . . .
Cl20 Cl 0.61758(8) 0.24601(4) 0.46178(3) 0.02824(18) Uani 1 1 d . . . . .
Cl21 Cl 0.50646(7) 0.12973(5) 0.40728(3) 0.02518(16) Uani 1 1 d . . . . .
H1 H 0.442(3) 0.2673(18) 0.6186(10) 0.015(8) Uiso 1 1 d . . . . .
H6AA H 0.512(3) 0.0053(19) 0.7694(11) 0.018(9) Uiso 1 1 d . . . . .
H6BB H 0.508(4) 0.5546(19) 0.7483(11) 0.021(9) Uiso 1 1 d . . . . .
H6BA H 0.374(4) 0.554(2) 0.7557(12) 0.027(10) Uiso 1 1 d . . . . .
H6AB H 0.377(3) 0.003(2) 0.7707(11) 0.021(10) Uiso 1 1 d . . . . .
H2B H 0.201(3) 0.3717(16) 0.6843(9) 0.005(7) Uiso 1 1 d . . . . .
H9A H 0.621(4) 0.240(2) 0.6699(13) 0.036(12) Uiso 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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
N3B Ir1 N3A 83.51(8) . . ?
N3B Ir1 P1 89.47(6) . . ?
N3A Ir1 P1 172.97(6) . . ?
N3B Ir1 P2 165.04(6) . . ?
N3A Ir1 P2 86.56(6) . . ?
P1 Ir1 P2 100.25(3) . . ?
N3B Ir1 Cl1 91.43(6) . . ?
N3A Ir1 Cl1 90.25(6) . . ?
P1 Ir1 Cl1 90.33(2) . . ?
P2 Ir1 Cl1 99.78(2) . . ?
C10 P1 C22 98.77(12) . . ?
C10 P1 C16 105.77(12) . . ?
C22 P1 C16 103.66(12) . . ?
C10 P1 Ir1 120.56(9) . . ?
C22 P1 Ir1 110.94(9) . . ?
C16 P1 Ir1 114.80(9) . . ?
C40 P2 C28 104.41(13) . . ?
C40 P2 C34 104.78(12) . . ?
C28 P2 C34 97.39(12) . . ?
C40 P2 Ir1 108.86(9) . . ?
C28 P2 Ir1 124.58(9) . . ?
C34 P2 Ir1 114.71(9) . . ?
C2A N1A C6A 119.9(2) . . ?
C2B N1B C6B 119.0(2) . . ?
C2A N3A C4A 112.3(2) . . ?
C2A N3A Ir1 123.11(18) . . ?
C4A N3A Ir1 124.24(17) . . ?
C2B N3B C4B 113.7(2) . . ?
C2B N3B Ir1 124.61(18) . . ?
C4B N3B Ir1 121.32(17) . . ?
C8A N7A C5A 102.5(2) . . ?
C8B N7B C5B 100.5(2) . . ?
C4A N9A C8A 104.9(2) . . ?
C8B N9B C4B 101.2(2) . . ?
N1A C2A N3A 127.5(2) . . ?
N1B C2B N3B 127.6(2) . . ?
N3A C4A N9A 128.4(2) . . ?
N3A C4A C5A 125.2(2) . . ?
N9A C4A C5A 106.3(2) . . ?
N3B C4B N9B 128.1(2) . . ?
N3B C4B C5B 122.8(2) . . ?
N9B C4B C5B 109.1(2) . . ?
C4A C5A N7A 110.5(2) . . ?
C4A C5A C6A 117.5(2) . . ?
N7A C5A C6A 132.0(2) . . ?
N7B C5B C4B 109.9(2) . . ?
N7B C5B C6B 131.4(3) . . ?
C4B C5B C6B 118.8(2) . . ?
N6A C6A N1A 118.3(2) . . ?
N6A C6A C5A 124.6(3) . . ?
N1A C6A C5A 117.1(2) . . ?
N6B C6B N1B 118.2(2) . . ?
N6B C6B C5B 123.7(3) . . ?
N1B C6B C5B 118.1(2) . . ?
N7A C8A N9A 115.8(2) . . ?
N7A C8A Br1A 126.1(2) . . ?
N9A C8A Br1A 118.1(2) . . ?
N7B C8B N9B 119.4(2) . . ?
N7B C8B Br1B 122.8(2) . . ?
N9B C8B Br1B 117.78(19) . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 P1 122.2(2) . . ?
C11 C10 P1 119.0(2) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 C13 120.0(3) . . ?
C12 C13 C14 119.7(3) . . ?
C13 C14 C15 120.0(3) . . ?
C10 C15 C14 120.5(3) . . ?
C21 C16 C17 118.1(2) . . ?
C21 C16 P1 123.7(2) . . ?
C17 C16 P1 118.2(2) . . ?
C18 C17 C16 121.4(3) . . ?
C17 C18 C19 119.4(3) . . ?
C20 C19 C18 119.8(3) . . ?
C19 C20 C21 121.0(3) . . ?
C20 C21 C16 120.2(3) . . ?
C23 C22 C27 118.8(2) . . ?
C23 C22 P1 123.5(2) . . ?
C27 C22 P1 117.7(2) . . ?
C22 C23 C24 120.6(3) . . ?
C25 C24 C23 119.5(3) . . ?
C26 C25 C24 120.3(3) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C22 120.5(3) . . ?
C29 C28 C33 118.9(3) . . ?
C29 C28 P2 116.5(2) . . ?
C33 C28 P2 124.5(2) . . ?
C28 C29 C30 120.7(3) . . ?
C31 C30 C29 119.8(3) . . ?
C32 C31 C30 119.8(3) . . ?
C31 C32 C33 120.8(3) . . ?
C32 C33 C28 119.9(3) . . ?
C35 C34 C39 118.1(2) . . ?
C35 C34 P2 123.6(2) . . ?
C39 C34 P2 118.3(2) . . ?
C34 C35 C36 120.5(3) . . ?
C37 C36 C35 120.4(3) . . ?
C36 C37 C38 119.7(3) . . ?
C39 C38 C37 120.5(3) . . ?
C38 C39 C34 120.7(3) . . ?
C45 C40 C41 118.8(3) . . ?
C45 C40 P2 122.6(2) . . ?
C41 C40 P2 118.2(2) . . ?
C42 C41 C40 120.6(3) . . ?
C41 C42 C43 120.1(3) . . ?
C44 C43 C42 119.6(3) . . ?
C43 C44 C45 120.6(3) . . ?
C44 C45 C40 120.3(3) . . ?
Cl17 C100 Cl16 110.27(18) . . ?
Cl17 C100 Cl18 110.87(18) . . ?
Cl16 C100 Cl18 110.09(18) . . ?
Cl14 C101 Cl13 110.03(17) . . ?
Cl14 C101 Cl15 109.90(17) . . ?
Cl13 C101 Cl15 110.48(17) . . ?
Cl12 C102 Cl10 110.36(18) . . ?
Cl12 C102 Cl11 110.43(17) . . ?
Cl10 C102 Cl11 110.78(18) . . ?
Cl21 C103 Cl20 110.20(17) . . ?
Cl21 C103 Cl19 110.76(16) . . ?
Cl20 C103 Cl19 110.50(17) . . ?
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 N3B 2.138(2) . ?
Ir1 N3A 2.146(2) . ?
Ir1 P1 2.2840(7) . ?
Ir1 P2 2.2975(7) . ?
Ir1 Cl1 2.5062(6) . ?
Br1A C8A 1.861(3) . ?
Br1B C8B 1.879(3) . ?
P1 C10 1.824(3) . ?
P1 C22 1.832(3) . ?
P1 C16 1.837(3) . ?
P2 C40 1.823(3) . ?
P2 C28 1.841(3) . ?
P2 C34 1.842(3) . ?
N1A C2A 1.328(3) . ?
N1A C6A 1.362(3) . ?
N1B C2B 1.330(3) . ?
N1B C6B 1.355(3) . ?
N3A C2A 1.342(3) . ?
N3A C4A 1.352(3) . ?
N3B C2B 1.342(3) . ?
N3B C4B 1.367(3) . ?
N6A C6A 1.321(4) . ?
N6B C6B 1.337(4) . ?
N7A C8A 1.307(4) . ?
N7A C5A 1.396(3) . ?
N7B C8B 1.325(3) . ?
N7B C5B 1.388(3) . ?
N9A C4A 1.366(3) . ?
N9A C8A 1.368(4) . ?
N9B C8B 1.353(3) . ?
N9B C4B 1.368(3) . ?
C4A C5A 1.393(4) . ?
C4B C5B 1.393(4) . ?
C5A C6A 1.407(4) . ?
C5B C6B 1.402(4) . ?
C10 C15 1.389(4) . ?
C10 C11 1.397(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.390(4) . ?
C16 C21 1.397(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.373(4) . ?
C20 C21 1.390(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.404(4) . ?
C23 C24 1.397(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.385(4) . ?
C26 C27 1.382(4) . ?
C28 C29 1.390(4) . ?
C28 C33 1.395(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.386(5) . ?
C31 C32 1.373(5) . ?
C32 C33 1.391(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.407(4) . ?
C35 C36 1.397(4) . ?
C36 C37 1.377(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.381(4) . ?
C40 C45 1.396(4) . ?
C40 C41 1.401(4) . ?
C41 C42 1.389(4) . ?
C42 C43 1.391(5) . ?
C43 C44 1.388(4) . ?
C44 C45 1.390(4) . ?
C100 Cl17 1.749(3) . ?
C100 Cl16 1.755(3) . ?
C100 Cl18 1.772(3) . ?
C101 Cl14 1.754(3) . ?
C101 Cl13 1.760(3) . ?
C101 Cl15 1.761(3) . ?
C102 Cl12 1.748(3) . ?
C102 Cl10 1.757(3) . ?
C102 Cl11 1.762(3) . ?
C103 Cl21 1.753(3) . ?
C103 Cl20 1.763(3) . ?
C103 Cl19 1.764(3) . ?
