#------------------------------------------------------------------------------
#$Date: 2022-06-22 09:23:47 +0300 (Wed, 22 Jun 2022) $
#$Revision: 276143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564002.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_1564002
loop_
_publ_author_name
'Harringer, Sophia'
'Matzinger, Manuel'
'Gajic, Natalie'
'Hejl, Michaela'
'Jakupec, Michael A.'
'Kandioller, Wolfgang'
'Keppler, Bernhard K.'
_publ_section_title
;
 First insights into the novel class of organometallic compounds bearing a
 bidentate selenopyridone coordination motif: Synthesis, characterization,
 stability and biological investigations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119919
_journal_paper_doi               10.1016/j.ica.2020.119919
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety
'C46 H54 Ir2 N2 O2 Se2, 2(Cl), C H2 Cl2'
_chemical_formula_sum            'C47 H56 Cl4 Ir2 N2 O2 Se2'
_chemical_formula_weight         1365.06
_chemical_name_systematic
;
Chlorido[1,2-dimethyl-3-oxo-\kO-pyridine-4(1H)-selonato-
\kSe](η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III) 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_cell_angle_alpha                90
_cell_angle_beta                 101.6192(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9231(4)
_cell_length_b                   16.3404(4)
_cell_length_c                   23.6648(8)
_cell_measurement_reflns_used    9556
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      30.003
_cell_measurement_theta_min      2.643
_cell_volume                     5652.4(3)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            127235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.214
_exptl_absorpt_correction_T_max  0.6477
_exptl_absorpt_correction_T_min  0.4776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0746 before and 0.0518 after correction. 
The Ratio of minimum to maximum transmission is 0.7374. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         16543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0282
_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)+(0.0138P)²+15.9234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14414
_reflns_number_total             16543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-513-119919__5_.cif
_cod_data_source_block           soharap06_p2c
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         682.53
_cod_original_formula_moiety
'0.5(C46 H54 Ir2 N2 O2 Se2), Cl, 0.5(C H2 Cl2)'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C23.50 H28 Cl2 Ir N O Se'
_cod_database_code               1564002
_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_max   0.746
_shelx_estimated_absorpt_t_min   0.370
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Ir1B Ir 0.77059(2) 0.65700(2) 0.58959(2) 0.01832(3) Uani 1 1 d . . . . .
Ir1A Ir 0.95971(2) 0.75293(2) 0.52990(2) 0.01789(3) Uani 1 1 d . . . . .
Se1B Se 0.85201(2) 0.63382(2) 0.50933(2) 0.01814(6) Uani 1 1 d . . . . .
Se1A Se 0.88927(2) 0.76790(2) 0.61540(2) 0.02005(6) Uani 1 1 d . . . . .
Cl1 Cl 0.51196(5) 0.01737(5) 0.63846(4) 0.02842(16) Uani 1 1 d . . . . .
Cl2 Cl 0.90631(6) 0.53189(6) 0.34177(4) 0.03453(19) Uani 1 1 d . . . . .
Cl6 Cl 0.64843(8) 0.48935(7) 0.41105(5) 0.0492(3) Uani 1 1 d . . . . .
Cl5 Cl 0.62172(8) 0.40547(7) 0.30153(5) 0.0509(3) Uani 1 1 d . . . . .
O1A O 0.85588(14) 0.83497(13) 0.49280(9) 0.0200(4) Uani 1 1 d . . . . .
C9B C 0.7338(2) 0.6512(2) 0.67416(14) 0.0255(7) Uani 1 1 d . . . . .
C7A C 1.07674(19) 0.68143(19) 0.51959(14) 0.0213(6) Uani 1 1 d . . . . .
C2B C 0.6859(2) 0.72029(18) 0.47302(13) 0.0187(6) Uani 1 1 d . . . . .
C1A C 0.7439(2) 0.93299(19) 0.49889(14) 0.0212(6) Uani 1 1 d . . . . .
O1B O 0.68535(14) 0.72864(13) 0.52811(9) 0.0205(4) Uani 1 1 d . . . . .
C4B C 0.7560(2) 0.67680(19) 0.39398(13) 0.0219(6) Uani 1 1 d . . . . .
H4B H 0.804721 0.651097 0.380392 0.026 Uiso 1 1 calc R . . . .
C9A C 1.0908(2) 0.8147(2) 0.55601(16) 0.0256(7) Uani 1 1 d . . . . .
C3B C 0.7567(2) 0.68080(19) 0.45240(13) 0.0200(6) Uani 1 1 d . . . . .
N1B N 0.61308(18) 0.74628(17) 0.37520(11) 0.0233(5) Uani 1 1 d . . . . .
C10A C 1.0642(2) 0.8188(2) 0.49428(15) 0.0252(7) Uani 1 1 d . . . . .
C1B C 0.6119(2) 0.75227(19) 0.43245(13) 0.0210(6) Uani 1 1 d . . . . .
C6A C 1.0533(2) 0.73700(19) 0.47102(14) 0.0214(6) Uani 1 1 d . . . . .
C5A C 0.7033(2) 0.9605(2) 0.58913(15) 0.0289(7) Uani 1 1 d . . . . .
H5A H 0.667423 0.990896 0.610680 0.035 Uiso 1 1 calc R . . . .
C7B C 0.6827(2) 0.5554(2) 0.60110(14) 0.0276(7) Uani 1 1 d . . . . .
C3A C 0.8167(2) 0.86004(19) 0.58449(14) 0.0222(6) Uani 1 1 d . . . . .
C12A C 1.0808(2) 0.5900(2) 0.51607(15) 0.0260(7) Uani 1 1 d . . . . .
H12A H 1.062983 0.565931 0.550126 0.039 Uiso 1 1 calc GR . . . .
H12B H 1.143228 0.572986 0.514572 0.039 Uiso 1 1 calc GR . . . .
H12C H 1.038713 0.571164 0.481200 0.039 Uiso 1 1 calc GR . . . .
C5B C 0.6836(2) 0.7107(2) 0.35574(14) 0.0249(6) Uani 1 1 d . . . . .
H5B H 0.682906 0.709151 0.315520 0.030 Uiso 1 1 calc R . . . .
C10B C 0.8078(2) 0.5953(2) 0.67121(13) 0.0239(6) Uani 1 1 d . . . . .
C12B C 0.6199(3) 0.5061(3) 0.55631(17) 0.0411(9) Uani 1 1 d . . . . .
H12D H 0.576701 0.542736 0.531770 0.062 Uiso 1 1 calc GR . . . .
H12E H 0.586006 0.466851 0.575314 0.062 Uiso 1 1 calc GR . . . .
H12F H 0.655911 0.476470 0.532572 0.062 Uiso 1 1 calc GR . . . .
N1A N 0.69309(18) 0.97299(17) 0.53173(12) 0.0247(6) Uani 1 1 d . . . . .
C11B C 0.8300(3) 0.4652(2) 0.61189(18) 0.0369(8) Uani 1 1 d . . . . .
H11A H 0.806037 0.449635 0.571700 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.824462 0.418820 0.637213 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.894548 0.480635 0.616497 0.055 Uiso 1 1 calc GR . . . .
C6B C 0.7765(2) 0.5365(2) 0.62762(15) 0.0269(7) Uani 1 1 d . . . . .
C8B C 0.6571(2) 0.6263(2) 0.63104(14) 0.0270(7) Uani 1 1 d . . . . .
C15A C 1.0469(2) 0.8956(2) 0.45908(17) 0.0333(8) Uani 1 1 d . . . . .
H15A H 0.986779 0.892152 0.433219 0.050 Uiso 1 1 calc GR . . . .
H15B H 1.094331 0.901961 0.436204 0.050 Uiso 1 1 calc GR . . . .
H15C H 1.048129 0.942732 0.484798 0.050 Uiso 1 1 calc GR . . . .
C14A C 1.1130(2) 0.8841(2) 0.59766(18) 0.0354(8) Uani 1 1 d . . . . .
H14A H 1.084576 0.934402 0.579844 0.053 Uiso 1 1 calc GR . . . .
H14B H 1.179450 0.891373 0.607901 0.053 Uiso 1 1 calc GR . . . .
H14C H 1.089389 0.872072 0.632532 0.053 Uiso 1 1 calc GR . . . .
C11A C 1.0286(2) 0.7158(2) 0.40844(15) 0.0309(7) Uani 1 1 d . . . . .
H11D H 1.001768 0.660855 0.403978 0.046 Uiso 1 1 calc GR . . . .
H11E H 1.083678 0.717031 0.391826 0.046 Uiso 1 1 calc GR . . . .
H11F H 0.984150 0.755574 0.388429 0.046 Uiso 1 1 calc GR . . . .
C4A C 0.7654(2) 0.9039(2) 0.61636(15) 0.0274(7) Uani 1 1 d . . . . .
H4A H 0.772832 0.895104 0.656724 0.033 Uiso 1 1 calc R . . . .
C18A C 0.6536(2) 1.1171(2) 0.49792(16) 0.0258(7) Uani 1 1 d . . . . .
C19A C 0.6329(2) 1.1542(2) 0.44423(16) 0.0303(7) Uani 1 1 d . . . . .
H19A H 0.602864 1.123888 0.411610 0.036 Uiso 1 1 calc R . . . .
C23A C 0.6983(2) 1.1617(2) 0.54549(17) 0.0315(7) Uani 1 1 d . . . . .
H23A H 0.713403 1.136348 0.582303 0.038 Uiso 1 1 calc R . . . .
C17A C 0.7289(2) 0.9492(2) 0.43535(14) 0.0269(7) Uani 1 1 d . . . . .
H17A H 0.666914 0.932256 0.416927 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.773588 0.918111 0.418808 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.736469 1.007764 0.428765 0.040 Uiso 1 1 calc GR . . . .
C17B C 0.5329(2) 0.7921(2) 0.45168(14) 0.0260(7) Uani 1 1 d . . . . .
H17D H 0.478181 0.757971 0.440369 0.039 Uiso 1 1 calc GR . . . .
H17E H 0.521667 0.846052 0.433537 0.039 Uiso 1 1 calc GR . . . .
H17F H 0.546933 0.798384 0.493721 0.039 Uiso 1 1 calc GR . . . .
C2A C 0.80853(19) 0.87435(18) 0.52507(13) 0.0192(6) Uani 1 1 d . . . . .
C16B C 0.5348(2) 0.7763(2) 0.33157(14) 0.0268(7) Uani 1 1 d . . . . .
H16A H 0.555186 0.785499 0.294780 0.032 Uiso 1 1 calc R . . . .
H16B H 0.514355 0.829494 0.344453 0.032 Uiso 1 1 calc R . . . .
C16A C 0.6198(2) 1.0314(2) 0.50493(15) 0.0252(7) Uani 1 1 d . . . . .
H16C H 0.572783 1.033555 0.529056 0.030 Uiso 1 1 calc R . . . .
H16D H 0.590022 1.010231 0.466528 0.030 Uiso 1 1 calc R . . . .
C13B C 0.5659(2) 0.6675(3) 0.61652(17) 0.0371(9) Uani 1 1 d . . . . .
H13A H 0.571674 0.724102 0.630496 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.522225 0.638121 0.634961 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.544025 0.667318 0.574600 0.056 Uiso 1 1 calc GR . . . .
C14B C 0.7367(3) 0.7216(2) 0.71451(16) 0.0341(8) Uani 1 1 d . . . . .
H14D H 0.797459 0.746850 0.721021 0.051 Uiso 1 1 calc GR . . . .
H14E H 0.724157 0.702113 0.751320 0.051 Uiso 1 1 calc GR . . . .
H14F H 0.690435 0.761985 0.697740 0.051 Uiso 1 1 calc GR . . . .
C20A C 0.6561(3) 1.2362(2) 0.4380(2) 0.0382(9) Uani 1 1 d . . . . .
H20A H 0.642139 1.261569 0.401094 0.046 Uiso 1 1 calc R . . . .
C21A C 0.6993(2) 1.2801(2) 0.4853(2) 0.0401(10) Uani 1 1 d . . . . .
H21A H 0.714510 1.335923 0.481061 0.048 Uiso 1 1 calc R . . . .
C22A C 0.7208(2) 1.2435(2) 0.5391(2) 0.0399(9) Uani 1 1 d . . . . .
H22A H 0.750771 1.274028 0.571566 0.048 Uiso 1 1 calc R . . . .
C13A C 1.1317(2) 0.6961(2) 0.63093(16) 0.0308(7) Uani 1 1 d . . . . .
H13D H 1.110203 0.731749 0.658735 0.046 Uiso 1 1 calc GR . . . .
H13E H 1.198741 0.694800 0.639461 0.046 Uiso 1 1 calc GR . . . .
H13F H 1.108003 0.640636 0.633693 0.046 Uiso 1 1 calc GR . . . .
C8A C 1.09857(19) 0.7282(2) 0.57149(15) 0.0230(6) Uani 1 1 d . . . . .
C15B C 0.8986(2) 0.5957(2) 0.71190(15) 0.0313(7) Uani 1 1 d . . . . .
H15D H 0.944274 0.569075 0.693551 0.047 Uiso 1 1 calc GR . . . .
H15E H 0.893843 0.565956 0.747130 0.047 Uiso 1 1 calc GR . . . .
H15F H 0.917292 0.652288 0.721651 0.047 Uiso 1 1 calc GR . . . .
C41S C 0.6829(3) 0.4825(2) 0.34400(18) 0.0384(9) Uani 1 1 d . . . . .
H41A H 0.672062 0.535547 0.323569 0.046 Uiso 1 1 calc R . . . .
H41B H 0.749145 0.470355 0.350526 0.046 Uiso 1 1 calc R . . . .
C18B C 0.4544(2) 0.7173(2) 0.32104(14) 0.0300(7) Uani 1 1 d . . . . .
C23B C 0.4663(3) 0.6337(3) 0.31598(18) 0.0431(9) Uani 1 1 d . . . . .
H23B H 0.526545 0.611860 0.323383 0.052 Uiso 1 1 calc R . . . .
C19B C 0.3661(3) 0.7485(3) 0.31215(17) 0.0402(9) Uani 1 1 d . . . . .
H19B H 0.356148 0.805398 0.316409 0.048 Uiso 1 1 calc R . . . .
C22B C 0.3927(4) 0.5814(3) 0.30041(19) 0.0530(12) Uani 1 1 d . . . . .
H22B H 0.402443 0.524382 0.296796 0.064 Uiso 1 1 calc R . . . .
C20B C 0.2917(3) 0.6947(3) 0.29677(18) 0.0500(12) Uani 1 1 d . . . . .
H20B H 0.230988 0.715440 0.290802 0.060 Uiso 1 1 calc R . . . .
C21B C 0.3060(4) 0.6121(3) 0.29025(18) 0.0524(12) Uani 1 1 d . . . . .
H21B H 0.255258 0.576553 0.278660 0.063 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se1B Ir1B Se1A 82.345(10) . .
C9B Ir1B Se1B 161.48(9) . .
C9B Ir1B Se1A 95.95(9) . .
O1B Ir1B Se1B 82.86(6) . .
O1B Ir1B Se1A 93.76(6) . .
O1B Ir1B C9B 115.66(10) . .
O1B Ir1B C7B 102.59(11) . .
O1B Ir1B C10B 154.12(10) . .
O1B Ir1B C6B 140.30(11) . .
O1B Ir1B C8B 91.33(10) . .
C7B Ir1B Se1B 112.42(9) . .
C7B Ir1B Se1A 159.01(9) . .
C7B Ir1B C9B 65.20(13) . .
C7B Ir1B C8B 38.94(13) . .
C10B Ir1B Se1B 122.56(9) . .
C10B Ir1B Se1A 94.46(9) . .
C10B Ir1B C9B 38.99(12) . .
C10B Ir1B C7B 65.23(12) . .
C10B Ir1B C6B 38.43(13) . .
C10B Ir1B C8B 64.61(12) . .
C6B Ir1B Se1B 101.23(9) . .
C6B Ir1B Se1A 125.94(9) . .
C6B Ir1B C9B 64.82(13) . .
C6B Ir1B C7B 39.07(13) . .
C6B Ir1B C8B 64.69(13) . .
C8B Ir1B Se1B 148.65(10) . .
C8B Ir1B Se1A 128.89(10) . .
C8B Ir1B C9B 38.27(12) . .
Se1A Ir1A Se1B 82.773(10) . .
O1A Ir1A Se1B 91.39(6) . .
O1A Ir1A Se1A 83.09(6) . .
O1A Ir1A C7A 147.57(10) . .
O1A Ir1A C9A 111.56(10) . .
O1A Ir1A C10A 92.73(10) . .
O1A Ir1A C6A 108.84(10) . .
O1A Ir1A C8A 150.91(11) . .
C7A Ir1A Se1B 93.41(8) . .
C7A Ir1A Se1A 129.33(8) . .
C7A Ir1A C9A 65.24(12) . .
C7A Ir1A C10A 64.44(12) . .
C7A Ir1A C6A 39.12(11) . .
C9A Ir1A Se1B 156.73(9) . .
C9A Ir1A Se1A 103.16(9) . .
C9A Ir1A C10A 38.33(13) . .
C9A Ir1A C6A 65.26(12) . .
C10A Ir1A Se1B 141.44(9) . .
C10A Ir1A Se1A 135.78(9) . .
C6A Ir1A Se1B 104.57(8) . .
C6A Ir1A Se1A 165.51(8) . .
C6A Ir1A C10A 38.49(12) . .
C8A Ir1A Se1B 117.70(9) . .
C8A Ir1A Se1A 100.00(9) . .
C8A Ir1A C7A 38.77(12) . .
C8A Ir1A C9A 39.42(12) . .
C8A Ir1A C10A 64.78(12) . .
C8A Ir1A C6A 65.56(12) . .
Ir1B Se1B Ir1A 97.263(11) . .
C3B Se1B Ir1B 93.92(9) . .
C3B Se1B Ir1A 100.49(9) . .
Ir1A Se1A Ir1B 97.139(11) . .
C3A Se1A Ir1B 99.05(10) . .
C3A Se1A Ir1A 93.79(9) . .
C2A O1A Ir1A 120.58(19) . .
C10B C9B Ir1B 69.34(17) . .
C10B C9B C14B 126.5(3) . .
C8B C9B Ir1B 70.78(17) . .
C8B C9B C10B 107.2(3) . .
C8B C9B C14B 126.4(3) . .
C14B C9B Ir1B 125.0(2) . .
C6A C7A Ir1A 71.29(16) . .
C6A C7A C12A 125.9(3) . .
C12A C7A Ir1A 126.1(2) . .
C8A C7A Ir1A 70.25(16) . .
C8A C7A C6A 108.9(3) . .
C8A C7A C12A 125.3(3) . .
O1B C2B C3B 123.2(3) . .
O1B C2B C1B 118.5(3) . .
C3B C2B C1B 118.3(3) . .
N1A C1A C17A 120.1(3) . .
N1A C1A C2A 119.1(3) . .
C2A C1A C17A 120.7(3) . .
C2B O1B Ir1B 120.60(18) . .
C5B C4B C3B 119.0(3) . .
C10A C9A Ir1A 71.62(18) . .
C10A C9A C14A 127.9(3) . .
C10A C9A C8A 107.0(3) . .
C14A C9A Ir1A 127.3(2) . .
C8A C9A Ir1A 69.13(17) . .
C8A C9A C14A 125.0(3) . .
C2B C3B Se1B 116.4(2) . .
C4B C3B Se1B 122.7(2) . .
C4B C3B C2B 120.9(3) . .
C1B N1B C5B 122.2(3) . .
C1B N1B C16B 120.3(3) . .
C5B N1B C16B 117.5(3) . .
C9A C10A Ir1A 70.06(17) . .
C9A C10A C6A 109.3(3) . .
C9A C10A C15A 125.9(3) . .
C6A C10A Ir1A 70.03(16) . .
C6A C10A C15A 124.7(3) . .
C15A C10A Ir1A 124.5(2) . .
C2B C1B C17B 120.8(3) . .
N1B C1B C2B 119.0(3) . .
N1B C1B C17B 120.2(3) . .
C7A C6A Ir1A 69.59(16) . .
C7A C6A C11A 127.8(3) . .
C10A C6A Ir1A 71.48(17) . .
C10A C6A C7A 106.7(3) . .
C10A C6A C11A 125.4(3) . .
C11A C6A Ir1A 126.9(2) . .
N1A C5A C4A 120.1(3) . .
C12B C7B Ir1B 129.1(2) . .
C6B C7B Ir1B 70.19(18) . .
C6B C7B C12B 127.1(3) . .
C6B C7B C8B 106.6(3) . .
C8B C7B Ir1B 70.97(18) . .
C8B C7B C12B 125.9(3) . .
C4A C3A Se1A 122.3(2) . .
C4A C3A C2A 120.9(3) . .
C2A C3A Se1A 116.2(2) . .
N1B C5B C4B 120.4(3) . .
C9B C10B Ir1B 71.66(17) . .
C9B C10B C15B 124.6(3) . .
C6B C10B Ir1B 71.15(18) . .
C6B C10B C9B 108.6(3) . .
C6B C10B C15B 126.5(3) . .
C15B C10B Ir1B 127.8(2) . .
C1A N1A C16A 120.7(3) . .
C5A N1A C1A 122.7(3) . .
C5A N1A C16A 116.6(3) . .
C7B C6B Ir1B 70.74(19) . .
C7B C6B C11B 125.1(3) . .
C10B C6B Ir1B 70.42(18) . .
C10B C6B C7B 108.6(3) . .
C10B C6B C11B 126.3(3) . .
C11B C6B Ir1B 125.7(2) . .
C9B C8B Ir1B 70.95(17) . .
C9B C8B C7B 109.0(3) . .
C9B C8B C13B 126.6(3) . .
C7B C8B Ir1B 70.09(17) . .
C7B C8B C13B 124.4(3) . .
C13B C8B Ir1B 123.1(2) . .
C5A C4A C3A 119.3(3) . .
C19A C18A C23A 119.6(3) . .
C19A C18A C16A 119.3(3) . .
C23A C18A C16A 120.9(3) . .
C18A C19A C20A 120.1(4) . .
C18A C23A C22A 120.0(4) . .
O1A C2A C1A 118.6(3) . .
O1A C2A C3A 123.6(3) . .
C3A C2A C1A 117.8(3) . .
N1B C16B C18B 113.1(3) . .
N1A C16A C18A 114.0(3) . .
C21A C20A C19A 119.9(4) . .
C20A C21A C22A 120.5(4) . .
C21A C22A C23A 119.9(4) . .
C7A C8A Ir1A 70.98(17) . .
C7A C8A C9A 108.1(3) . .
C7A C8A C13A 126.8(3) . .
C9A C8A Ir1A 71.45(17) . .
C9A C8A C13A 125.0(3) . .
C13A C8A Ir1A 127.3(2) . .
Cl5 C41S Cl6 110.5(2) . .
C23B C18B C16B 121.8(3) . .
C23B C18B C19B 118.9(4) . .
C19B C18B C16B 119.1(3) . .
C22B C23B C18B 121.5(4) . .
C18B C19B C20B 119.1(4) . .
C21B C22B C23B 119.7(5) . .
C21B C20B C19B 120.5(4) . .
C22B C21B C20B 120.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1B Se1B 2.4814(3) .
Ir1B Se1A 2.5215(3) .
Ir1B C9B 2.182(3) .
Ir1B O1B 2.088(2) .
Ir1B C7B 2.168(3) .
Ir1B C10B 2.151(3) .
Ir1B C6B 2.160(3) .
Ir1B C8B 2.179(3) .
Ir1A Se1B 2.5086(3) .
Ir1A Se1A 2.4731(3) .
Ir1A O1A 2.103(2) .
Ir1A C7A 2.155(3) .
Ir1A C9A 2.177(3) .
Ir1A C10A 2.198(3) .
Ir1A C6A 2.178(3) .
Ir1A C8A 2.146(3) .
Se1B C3B 1.912(3) .
Se1A C3A 1.912(3) .
Cl6 C41S 1.767(4) .
Cl5 C41S 1.748(4) .
O1A C2A 1.309(3) .
C9B C10B 1.446(5) .
C9B C8B 1.430(5) .
C9B C14B 1.490(5) .
C7A C6A 1.451(4) .
C7A C12A 1.499(4) .
C7A C8A 1.428(5) .
C2B O1B 1.312(3) .
C2B C3B 1.406(4) .
C2B C1B 1.410(4) .
C1A N1A 1.358(4) .
C1A C17A 1.498(4) .
C1A C2A 1.411(4) .
C4B C3B 1.382(4) .
C4B C5B 1.378(4) .
C9A C10A 1.436(5) .
C9A C14A 1.496(5) .
C9A C8A 1.458(4) .
N1B C1B 1.362(4) .
N1B C5B 1.362(4) .
N1B C16B 1.478(4) .
C10A C6A 1.443(5) .
C10A C15A 1.499(5) .
C1B C17B 1.496(4) .
C6A C11A 1.493(5) .
C5A N1A 1.351(4) .
C5A C4A 1.374(5) .
C7B C12B 1.500(5) .
C7B C6B 1.447(5) .
C7B C8B 1.449(5) .
C3A C4A 1.380(4) .
C3A C2A 1.406(4) .
C10B C6B 1.419(5) .
C10B C15B 1.496(4) .
N1A C16A 1.494(4) .
C11B C6B 1.501(5) .
C8B C13B 1.496(5) .
C18A C19A 1.385(5) .
C18A C23A 1.393(5) .
C18A C16A 1.509(5) .
C19A C20A 1.400(5) .
C23A C22A 1.393(5) .
C16B C18B 1.520(5) .
C20A C21A 1.376(6) .
C21A C22A 1.384(6) .
C13A C8A 1.489(5) .
C18B C23B 1.386(6) .
C18B C19B 1.388(5) .
C23B C22B 1.382(6) .
C19B C20B 1.405(6) .
C22B C21B 1.363(7) .
C20B C21B 1.380(7) .
