#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:35:01 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718301.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_7718301
loop_
_publ_author_name
'Nugraha, Kahargyan'
'Do, Thomas H.'
'Brown, Seth N.'
_publ_section_title
;
 Bis(iminoxolene)iridium complexes over four oxidation states: from
 sodium-iridium bonding to ligand-centered radicals.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5896
_journal_page_last               5905
_journal_paper_doi               10.1039/d5dt00244c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C40 H46 Br4 Ir N2 O2, C10 H10 Co, 2(C6 H6)'
_chemical_formula_sum            'C62 H68 Br4 Co Ir N2 O2'
_chemical_formula_weight         1443.95
_chemical_name_common            '[CoCp2][(Briq)2Ir] . 2 C6H6'
_chemical_name_systematic
'Cobaltocenium bis(N-(2,6-dibromophenyl)-4,6-di-tert-butyl-iminoxolene)iridate dibenzene solvate'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-01-19 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7924(5)
_cell_length_b                   19.3444(6)
_cell_length_c                   22.2366(8)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.9975
_cell_measurement_theta_min      2.1635
_cell_volume                     5749.8(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2022)'
_computing_data_collection       'Bruker APEX (Bruker, 2022)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2022)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'FinalCIF (Kratzert, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            205171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         1.901
_diffrn_source                   micro-focus
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.424
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2726
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_recrystallization_method
'Crystals are obtained from a layered benzene solution of [(Briq)2Ir]2(mu-N) with a benzene solution of cobaltocene at RT in an NMR tube in a nitrogen glovebox.'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.2726
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         14275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+10.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11355
_reflns_number_total             14275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00244c3.cif
_cod_data_source_block           KN_4_118_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718295--7718301.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718301
_shelx_shelxl_version_number     2019/3
_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   0.388
_shelx_estimated_absorpt_t_max   0.671
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 0.51004(2) 0.62799(2) 0.74790(2) 0.01703(3) Uani 1 1 d . . . . .
Co1 Co 0.65337(3) 0.37849(2) 0.85528(2) 0.02384(10) Uani 1 1 d . . . . .
Br1 Br 0.71630(3) 0.77065(2) 0.71404(2) 0.03785(9) Uani 1 1 d . . . . .
Br2 Br 0.64513(3) 0.48219(2) 0.68149(2) 0.04191(10) Uani 1 1 d . . . . .
Br3 Br 0.29229(3) 0.48023(2) 0.76534(2) 0.03770(9) Uani 1 1 d . . . . .
Br4 Br 0.37506(3) 0.76334(2) 0.82345(2) 0.03477(9) Uani 1 1 d . . . . .
O1 O 0.57359(15) 0.62471(11) 0.83952(9) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.44927(15) 0.63228(11) 0.65689(9) 0.0210(5) Uani 1 1 d . . . . .
N1 N 0.64933(18) 0.62477(13) 0.74639(11) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.36936(18) 0.62846(13) 0.74760(11) 0.0177(5) Uani 1 1 d . . . . .
C11 C 0.6730(2) 0.62208(15) 0.85385(14) 0.0179(6) Uani 1 1 d . . . . .
C12 C 0.7190(2) 0.62132(15) 0.80329(13) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.8227(2) 0.61841(16) 0.81282(15) 0.0203(6) Uani 1 1 d . . . . .
H13 H 0.848(2) 0.6197(16) 0.7794(16) 0.019(9) Uiso 1 1 d . . . . .
C14 C 0.8833(2) 0.61685(16) 0.87265(14) 0.0213(7) Uani 1 1 d . . . . .
C15 C 0.8362(2) 0.61837(16) 0.92243(15) 0.0220(7) Uani 1 1 d . . . . .
H15 H 0.874(2) 0.6178(15) 0.9624(15) 0.012(8) Uiso 1 1 d . . . . .
C16 C 0.7333(2) 0.62159(15) 0.91528(14) 0.0188(6) Uani 1 1 d . . . . .
C17 C 0.6865(2) 0.62694(16) 0.97099(14) 0.0210(6) Uani 1 1 d . . . . .
C171 C 0.6282(3) 0.6950(2) 0.96795(17) 0.0288(8) Uani 1 1 d . . . . .
H17A H 0.577(3) 0.6984(17) 0.9312(16) 0.023(9) Uiso 1 1 d . . . . .
H17B H 0.671(3) 0.733(2) 0.9703(18) 0.043(12) Uiso 1 1 d . . . . .
H17C H 0.599(3) 0.6988(19) 1.0032(18) 0.040(11) Uiso 1 1 d . . . . .
C172 C 0.7651(3) 0.6251(2) 1.03310(15) 0.0261(7) Uani 1 1 d . . . . .
H17D H 0.734(3) 0.6296(16) 1.0686(16) 0.024(9) Uiso 1 1 d . . . . .
H17E H 0.801(3) 0.5826(19) 1.0394(16) 0.028(10) Uiso 1 1 d . . . . .
H17F H 0.811(3) 0.663(2) 1.0351(17) 0.038(11) Uiso 1 1 d . . . . .
C173 C 0.6131(3) 0.5673(2) 0.97024(18) 0.0287(8) Uani 1 1 d . . . . .
H17G H 0.556(3) 0.5676(16) 0.9324(16) 0.020(9) Uiso 1 1 d . . . . .
H17H H 0.647(3) 0.523(2) 0.9733(17) 0.034(10) Uiso 1 1 d . . . . .
H17I H 0.582(3) 0.566(2) 1.0056(19) 0.044(12) Uiso 1 1 d . . . . .
C18 C 0.9979(2) 0.61447(18) 0.88715(15) 0.0255(7) Uani 1 1 d . . . . .
C181 C 1.0415(3) 0.6780(3) 0.9253(2) 0.0415(10) Uani 1 1 d . . . . .
H18A H 1.111(3) 0.677(2) 0.9329(18) 0.041(11) Uiso 1 1 d . . . . .
H18B H 1.024(3) 0.680(2) 0.964(2) 0.048(13) Uiso 1 1 d . . . . .
H18C H 1.016(3) 0.722(2) 0.903(2) 0.056(14) Uiso 1 1 d . . . . .
C182 C 1.0357(3) 0.5486(2) 0.9235(2) 0.0392(10) Uani 1 1 d . . . . .
H18D H 1.113(3) 0.547(2) 0.9331(19) 0.053(13) Uiso 1 1 d . . . . .
H18E H 1.009(3) 0.507(2) 0.903(2) 0.057(14) Uiso 1 1 d . . . . .
H18F H 1.015(3) 0.549(2) 0.962(2) 0.047(12) Uiso 1 1 d . . . . .
C183 C 1.0342(3) 0.6154(3) 0.82785(19) 0.0380(10) Uani 1 1 d . . . . .
H18G H 1.011(3) 0.577(2) 0.803(2) 0.046(13) Uiso 1 1 d . . . . .
H18H H 1.104(3) 0.6163(16) 0.8366(16) 0.023(9) Uiso 1 1 d . . . . .
H18I H 1.014(3) 0.654(2) 0.8020(19) 0.039(11) Uiso 1 1 d . . . . .
C21 C 0.3497(2) 0.63277(15) 0.64114(14) 0.0182(6) Uani 1 1 d . . . . .
C22 C 0.3011(2) 0.63086(15) 0.69007(13) 0.0179(6) Uani 1 1 d . . . . .
C23 C 0.1972(2) 0.63115(16) 0.67862(14) 0.0192(6) Uani 1 1 d . . . . .
H23 H 0.167(2) 0.6269(15) 0.7108(15) 0.014(8) Uiso 1 1 d . . . . .
C24 C 0.1391(2) 0.63337(15) 0.61783(14) 0.0198(6) Uani 1 1 d . . . . .
C25 C 0.1895(2) 0.63492(16) 0.56939(15) 0.0213(7) Uani 1 1 d . . . . .
H25 H 0.148(2) 0.6356(15) 0.5280(15) 0.016(8) Uiso 1 1 d . . . . .
C26 C 0.2927(2) 0.63409(15) 0.57889(14) 0.0205(6) Uani 1 1 d . . . . .
C27 C 0.3450(2) 0.63222(18) 0.52518(14) 0.0237(7) Uani 1 1 d . . . . .
C271 C 0.2698(3) 0.6341(2) 0.46185(16) 0.0340(9) Uani 1 1 d . . . . .
H27A H 0.232(3) 0.675(2) 0.4585(17) 0.036(11) Uiso 1 1 d . . . . .
H27B H 0.301(3) 0.6309(18) 0.4283(19) 0.038(11) Uiso 1 1 d . . . . .
H27C H 0.224(3) 0.5960(19) 0.4580(16) 0.029(10) Uiso 1 1 d . . . . .
C272 C 0.4071(3) 0.5657(2) 0.52868(18) 0.0326(9) Uani 1 1 d . . . . .
H27D H 0.443(2) 0.5651(16) 0.4944(16) 0.021(9) Uiso 1 1 d . . . . .
H27E H 0.457(3) 0.5602(18) 0.5691(17) 0.029(10) Uiso 1 1 d . . . . .
H27F H 0.363(3) 0.5266(19) 0.5248(16) 0.028(10) Uiso 1 1 d . . . . .
C273 C 0.4150(3) 0.6943(2) 0.52923(18) 0.0293(8) Uani 1 1 d . . . . .
H27G H 0.450(3) 0.6985(18) 0.4927(18) 0.036(10) Uiso 1 1 d . . . . .
H27H H 0.466(3) 0.6930(17) 0.5685(17) 0.026(9) Uiso 1 1 d . . . . .
H27I H 0.379(3) 0.736(2) 0.5291(17) 0.034(11) Uiso 1 1 d . . . . .
C28 C 0.0246(2) 0.63344(17) 0.60116(15) 0.0240(7) Uani 1 1 d . . . . .
C281 C -0.0143(3) 0.6993(2) 0.5652(2) 0.0376(10) Uani 1 1 d . . . . .
H28A H 0.008(3) 0.706(2) 0.529(2) 0.053(13) Uiso 1 1 d . . . . .
H28B H 0.008(3) 0.740(2) 0.5892(18) 0.040(12) Uiso 1 1 d . . . . .
H28C H -0.089(3) 0.7014(19) 0.5536(18) 0.040(11) Uiso 1 1 d . . . . .
C282 C -0.0157(3) 0.5707(2) 0.5602(2) 0.0397(10) Uani 1 1 d . . . . .
H28D H 0.004(3) 0.530(2) 0.583(2) 0.048(13) Uiso 1 1 d . . . . .
H28E H -0.090(3) 0.5724(19) 0.5465(18) 0.037(11) Uiso 1 1 d . . . . .
H28F H 0.012(3) 0.566(2) 0.522(2) 0.053(13) Uiso 1 1 d . . . . .
C283 C -0.0164(3) 0.6292(2) 0.65853(17) 0.0312(8) Uani 1 1 d . . . . .
H28G H -0.082(3) 0.6307(17) 0.6489(17) 0.028(10) Uiso 1 1 d . . . . .
H28H H 0.004(3) 0.5873(19) 0.6816(17) 0.031(10) Uiso 1 1 d . . . . .
H28I H 0.007(3) 0.6680(19) 0.6899(17) 0.034(10) Uiso 1 1 d . . . . .
C31 C 0.6792(2) 0.62739(16) 0.69000(14) 0.0196(6) Uani 1 1 d . . . . .
C32 C 0.7036(2) 0.68955(17) 0.66532(15) 0.0237(7) Uani 1 1 d . . . . .
C33 C 0.7185(3) 0.6943(2) 0.60605(17) 0.0322(9) Uani 1 1 d . . . . .
H33 H 0.729(3) 0.737(2) 0.5920(17) 0.036(11) Uiso 1 1 d . . . . .
C34 C 0.7104(3) 0.6358(2) 0.56979(16) 0.0347(9) Uani 1 1 d . . . . .
H34 H 0.722(3) 0.6378(17) 0.5314(17) 0.028(10) Uiso 1 1 d . . . . .
C35 C 0.6902(3) 0.5732(2) 0.59294(17) 0.0338(9) Uani 1 1 d . . . . .
H35 H 0.688(3) 0.534(2) 0.5719(18) 0.035(11) Uiso 1 1 d . . . . .
C36 C 0.6749(3) 0.56953(17) 0.65208(15) 0.0244(7) Uani 1 1 d . . . . .
C41 C 0.3392(2) 0.61924(16) 0.80335(14) 0.0193(6) Uani 1 1 d . . . . .
C42 C 0.3125(2) 0.55475(17) 0.82220(16) 0.0249(7) Uani 1 1 d . . . . .
C43 C 0.3013(3) 0.5428(2) 0.88176(18) 0.0345(9) Uani 1 1 d . . . . .
H43 H 0.287(3) 0.498(2) 0.8901(17) 0.035(11) Uiso 1 1 d . . . . .
C44 C 0.3143(3) 0.5970(2) 0.92332(18) 0.0382(10) Uani 1 1 d . . . . .
H44 H 0.306(3) 0.5909(19) 0.9624(18) 0.033(10) Uiso 1 1 d . . . . .
C45 C 0.3357(3) 0.6623(2) 0.90559(17) 0.0324(9) Uani 1 1 d . . . . .
H45 H 0.342(3) 0.698(2) 0.933(2) 0.063(15) Uiso 1 1 d . . . . .
C46 C 0.3467(2) 0.67258(17) 0.84625(15) 0.0234(7) Uani 1 1 d . . . . .
C51 C 0.5327(3) 0.3798(3) 0.7824(2) 0.0516(12) Uani 1 1 d . . . . .
H51 H 0.539(4) 0.374(3) 0.739(3) 0.089(19) Uiso 1 1 d . . . . .
C52 C 0.5340(3) 0.4394(2) 0.8175(3) 0.0486(12) Uani 1 1 d . . . . .
H52 H 0.540(4) 0.486(3) 0.802(2) 0.083(17) Uiso 1 1 d . . . . .
C53 C 0.5306(3) 0.4190(2) 0.8767(2) 0.0453(11) Uani 1 1 d . . . . .
H53 H 0.534(4) 0.445(3) 0.909(2) 0.079(18) Uiso 1 1 d . . . . .
C54 C 0.5268(3) 0.3471(3) 0.8782(2) 0.0477(12) Uani 1 1 d . . . . .
H54 H 0.525(4) 0.324(3) 0.910(2) 0.069(16) Uiso 1 1 d . . . . .
C55 C 0.5285(3) 0.3229(2) 0.8194(3) 0.0565(15) Uani 1 1 d . . . . .
H55 H 0.523(4) 0.276(3) 0.808(2) 0.083(17) Uiso 1 1 d . . . . .
C61 C 0.7751(3) 0.3729(2) 0.81972(19) 0.0418(10) Uani 1 1 d . . . . .
H61 H 0.771(3) 0.372(2) 0.778(2) 0.056(14) Uiso 1 1 d . . . . .
C62 C 0.7791(3) 0.4336(2) 0.8555(2) 0.0378(10) Uani 1 1 d . . . . .
H62 H 0.776(4) 0.481(3) 0.842(2) 0.074(16) Uiso 1 1 d . . . . .
C63 C 0.7793(3) 0.4133(3) 0.9158(2) 0.0440(11) Uani 1 1 d . . . . .
H63 H 0.774(3) 0.443(2) 0.950(2) 0.065(15) Uiso 1 1 d . . . . .
C64 C 0.7748(3) 0.3415(3) 0.9178(2) 0.0490(12) Uani 1 1 d . . . . .
H64 H 0.770(4) 0.316(2) 0.953(2) 0.069(15) Uiso 1 1 d . . . . .
C65 C 0.7721(3) 0.3160(2) 0.8591(3) 0.0476(12) Uani 1 1 d . . . . .
H65 H 0.766(3) 0.274(2) 0.849(2) 0.057(14) Uiso 1 1 d . . . . .
C71 C 0.9274(5) 0.4124(4) 0.6909(3) 0.098(2) Uani 1 1 d . . . . .
H71 H 0.892888 0.444586 0.660942 0.118 Uiso 1 1 calc R U . . .
C72 C 0.8944(4) 0.3475(4) 0.6914(2) 0.0756(18) Uani 1 1 d . . . . .
H72 H 0.841325 0.331714 0.658354 0.091 Uiso 1 1 calc R U . . .
C73 C 0.9350(4) 0.3047(3) 0.7375(3) 0.0752(17) Uani 1 1 d . . . . .
H73 H 0.906473 0.260529 0.740331 0.090 Uiso 1 1 calc R U . . .
C74 C 1.0177(4) 0.3253(3) 0.7802(4) 0.102(3) Uani 1 1 d . . . . .
H74 H 1.049559 0.293493 0.811375 0.122 Uiso 1 1 calc R U . . .
C75 C 1.0552(4) 0.3867(3) 0.7803(3) 0.0777(18) Uani 1 1 d . . . . .
H75 H 1.112031 0.399793 0.811973 0.093 Uiso 1 1 calc R U . . .
C76 C 1.0130(5) 0.4321(3) 0.7351(3) 0.094(2) Uani 1 1 d . . . . .
H76 H 1.041379 0.476617 0.733595 0.113 Uiso 1 1 calc R U . . .
C81 C 0.6765(5) 0.8217(4) 0.8651(2) 0.081(2) Uani 1 1 d . . . . .
H81 H 0.632376 0.783473 0.854871 0.097 Uiso 1 1 calc R U . . .
C82 C 0.7711(6) 0.8114(3) 0.8724(2) 0.0746(18) Uani 1 1 d . . . . .
H82 H 0.796004 0.766339 0.868154 0.090 Uiso 1 1 calc R U . . .
C83 C 0.8347(5) 0.8662(6) 0.8864(3) 0.129(4) Uani 1 1 d . . . . .
H83 H 0.904907 0.860481 0.892877 0.155 Uiso 1 1 calc R U . . .
C84 C 0.7929(10) 0.9309(6) 0.8909(4) 0.174(8) Uani 1 1 d . . . . .
H84 H 0.833420 0.971281 0.897950 0.209 Uiso 1 1 calc R U . . .
C85 C 0.6982(12) 0.9346(4) 0.8853(3) 0.169(7) Uani 1 1 d . . . . .
H85 H 0.670246 0.977978 0.891878 0.203 Uiso 1 1 calc R U . . .
C86 C 0.6390(7) 0.8821(6) 0.8711(3) 0.128(4) Uani 1 1 d . . . . .
H86 H 0.568867 0.887618 0.865065 0.154 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N1 Ir1 N2 178.04(10) . . ?
N1 Ir1 O2 98.92(9) . . ?
N2 Ir1 O2 79.99(9) . . ?
N1 Ir1 O1 80.18(9) . . ?
N2 Ir1 O1 100.92(9) . . ?
O2 Ir1 O1 178.92(9) . . ?
C51 Co1 C65 122.8(2) . . ?
C51 Co1 C55 40.1(2) . . ?
C65 Co1 C55 107.55(18) . . ?
C51 Co1 C64 159.2(2) . . ?
C65 Co1 C64 40.1(2) . . ?
C55 Co1 C64 124.3(2) . . ?
C51 Co1 C53 67.15(19) . . ?
C65 Co1 C53 159.6(2) . . ?
C55 Co1 C53 67.54(18) . . ?
C64 Co1 C53 125.0(2) . . ?
C51 Co1 C61 106.61(18) . . ?
C65 Co1 C61 40.89(18) . . ?
C55 Co1 C61 121.6(2) . . ?
C64 Co1 C61 67.94(18) . . ?
C53 Co1 C61 158.9(2) . . ?
C51 Co1 C54 67.35(19) . . ?
C65 Co1 C54 123.31(19) . . ?
C55 Co1 C54 40.3(2) . . ?
C64 Co1 C54 109.82(18) . . ?
C53 Co1 C54 40.16(19) . . ?
C61 Co1 C54 158.2(2) . . ?
C51 Co1 C52 40.19(19) . . ?
C65 Co1 C52 158.6(2) . . ?
C55 Co1 C52 67.66(19) . . ?
C64 Co1 C52 159.7(2) . . ?
C53 Co1 C52 39.92(19) . . ?
C61 Co1 C52 122.33(19) . . ?
C54 Co1 C52 67.49(17) . . ?
C51 Co1 C63 158.3(2) . . ?
C65 Co1 C63 67.59(19) . . ?
C55 Co1 C63 160.8(2) . . ?
C64 Co1 C63 40.13(19) . . ?
C53 Co1 C63 110.12(18) . . ?
C61 Co1 C63 67.75(17) . . ?
C54 Co1 C63 125.5(2) . . ?
C52 Co1 C63 123.7(2) . . ?
C51 Co1 C62 121.99(19) . . ?
C65 Co1 C62 68.40(16) . . ?
C55 Co1 C62 157.4(2) . . ?
C64 Co1 C62 67.85(18) . . ?
C53 Co1 C62 123.93(17) . . ?
C61 Co1 C62 40.70(17) . . ?
C54 Co1 C62 160.4(2) . . ?
C52 Co1 C62 107.52(17) . . ?
C63 Co1 C62 40.14(17) . . ?
C11 O1 Ir1 114.21(18) . . ?
C21 O2 Ir1 114.59(18) . . ?
C12 N1 C31 121.5(2) . . ?
C12 N1 Ir1 116.97(19) . . ?
C31 N1 Ir1 121.55(19) . . ?
C22 N2 C41 122.2(2) . . ?
C22 N2 Ir1 116.99(19) . . ?
C41 N2 Ir1 120.47(19) . . ?
O1 C11 C16 123.9(3) . . ?
O1 C11 C12 116.5(3) . . ?
C16 C11 C12 119.6(3) . . ?
N1 C12 C13 126.4(3) . . ?
N1 C12 C11 112.1(3) . . ?
C13 C12 C11 121.4(3) . . ?
C14 C13 C12 120.0(3) . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C18 123.3(3) . . ?
C15 C14 C18 118.9(3) . . ?
C16 C15 C14 124.3(3) . . ?
C15 C16 C11 116.8(3) . . ?
C15 C16 C17 122.1(3) . . ?
C11 C16 C17 121.0(3) . . ?
C172 C17 C173 108.1(3) . . ?
C172 C17 C16 112.4(3) . . ?
C173 C17 C16 110.4(3) . . ?
C172 C17 C171 107.8(3) . . ?
C173 C17 C171 108.0(3) . . ?
C16 C17 C171 110.0(3) . . ?
C183 C18 C182 109.0(3) . . ?
C183 C18 C181 107.6(3) . . ?
C182 C18 C181 109.9(3) . . ?
C183 C18 C14 111.1(3) . . ?
C182 C18 C14 109.6(3) . . ?
C181 C18 C14 109.7(3) . . ?
O2 C21 C22 116.9(3) . . ?
O2 C21 C26 123.2(3) . . ?
C22 C21 C26 119.9(3) . . ?
N2 C22 C23 127.0(3) . . ?
N2 C22 C21 111.5(3) . . ?
C23 C22 C21 121.5(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 117.8(3) . . ?
C23 C24 C28 123.2(3) . . ?
C25 C24 C28 119.0(3) . . ?
C26 C25 C24 124.1(3) . . ?
C25 C26 C21 116.9(3) . . ?
C25 C26 C27 122.8(3) . . ?
C21 C26 C27 120.3(3) . . ?
C271 C27 C273 108.1(3) . . ?
C271 C27 C272 108.0(3) . . ?
C273 C27 C272 108.5(3) . . ?
C271 C27 C26 111.9(3) . . ?
C273 C27 C26 110.2(3) . . ?
C272 C27 C26 110.0(3) . . ?
C283 C28 C281 109.1(3) . . ?
C283 C28 C24 111.8(3) . . ?
C281 C28 C24 109.6(3) . . ?
C283 C28 C282 107.4(3) . . ?
C281 C28 C282 108.6(3) . . ?
C24 C28 C282 110.1(3) . . ?
C36 C31 C32 115.6(3) . . ?
C36 C31 N1 122.0(3) . . ?
C32 C31 N1 122.0(3) . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 Br1 118.4(3) . . ?
C31 C32 Br1 119.1(2) . . ?
C34 C33 C32 119.5(3) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 119.7(4) . . ?
C35 C36 C31 122.7(3) . . ?
C35 C36 Br2 118.1(3) . . ?
C31 C36 Br2 119.2(2) . . ?
C46 C41 C42 116.0(3) . . ?
C46 C41 N2 121.3(3) . . ?
C42 C41 N2 122.3(3) . . ?
C43 C42 C41 122.3(3) . . ?
C43 C42 Br3 118.5(3) . . ?
C41 C42 Br3 119.1(2) . . ?
C44 C43 C42 119.1(3) . . ?
C45 C44 C43 120.5(3) . . ?
C44 C45 C46 119.2(4) . . ?
C45 C46 C41 122.8(3) . . ?
C45 C46 Br4 117.9(3) . . ?
C41 C46 Br4 119.3(2) . . ?
C55 C51 C52 108.8(4) . . ?
C55 C51 Co1 70.1(3) . . ?
C52 C51 Co1 70.4(2) . . ?
C53 C52 C51 107.4(4) . . ?
C53 C52 Co1 69.9(2) . . ?
C51 C52 Co1 69.4(2) . . ?
C52 C53 C54 108.6(4) . . ?
C52 C53 Co1 70.2(2) . . ?
C54 C53 Co1 70.0(2) . . ?
C53 C54 C55 107.6(4) . . ?
C53 C54 Co1 69.8(2) . . ?
C55 C54 Co1 69.5(3) . . ?
C51 C55 C54 107.7(4) . . ?
C51 C55 Co1 69.8(2) . . ?
C54 C55 Co1 70.2(3) . . ?
C62 C61 C65 107.5(4) . . ?
C62 C61 Co1 69.9(2) . . ?
C65 C61 Co1 69.3(2) . . ?
C63 C62 C61 107.4(4) . . ?
C63 C62 Co1 69.9(2) . . ?
C61 C62 Co1 69.4(2) . . ?
C64 C63 C62 108.7(4) . . ?
C64 C63 Co1 69.7(3) . . ?
C62 C63 Co1 70.0(2) . . ?
C65 C64 C63 108.4(4) . . ?
C65 C64 Co1 69.7(2) . . ?
C63 C64 Co1 70.2(3) . . ?
C64 C65 C61 108.0(4) . . ?
C64 C65 Co1 70.2(2) . . ?
C61 C65 Co1 69.8(2) . . ?
C72 C71 C76 118.9(5) . . ?
C73 C72 C71 120.7(5) . . ?
C72 C73 C74 118.8(6) . . ?
C75 C74 C73 122.6(6) . . ?
C74 C75 C76 119.7(6) . . ?
C75 C76 C71 118.8(5) . . ?
C82 C81 C86 122.9(7) . . ?
C81 C82 C83 118.8(6) . . ?
C82 C83 C84 117.5(7) . . ?
C85 C84 C83 118.2(7) . . ?
C84 C85 C86 123.1(9) . . ?
C85 C86 C81 119.3(9) . . ?
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 1.931(2) . ?
Ir1 N2 1.939(2) . ?
Ir1 O2 1.992(2) . ?
Ir1 O1 2.011(2) . ?
Co1 C51 2.017(4) . ?
Co1 C65 2.020(4) . ?
Co1 C55 2.020(4) . ?
Co1 C64 2.026(4) . ?
Co1 C53 2.026(4) . ?
Co1 C61 2.027(4) . ?
Co1 C54 2.028(4) . ?
Co1 C52 2.030(4) . ?
Co1 C63 2.032(4) . ?
Co1 C62 2.034(4) . ?
Br1 C32 1.890(3) . ?
Br2 C36 1.893(3) . ?
Br3 C42 1.892(3) . ?
Br4 C46 1.895(3) . ?
O1 C11 1.330(3) . ?
O2 C21 1.330(4) . ?
N1 C12 1.389(4) . ?
N1 C31 1.414(4) . ?
N2 C22 1.390(4) . ?
N2 C41 1.413(4) . ?
C11 C16 1.413(4) . ?
C11 C12 1.421(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.386(4) . ?
C14 C15 1.415(4) . ?
C14 C18 1.534(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.535(4) . ?
C17 C172 1.532(4) . ?
C17 C173 1.532(5) . ?
C17 C171 1.535(5) . ?
C18 C183 1.522(5) . ?
C18 C182 1.529(5) . ?
C18 C181 1.530(5) . ?
C21 C22 1.413(4) . ?
C21 C26 1.414(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.419(4) . ?
C24 C28 1.530(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.541(4) . ?
C27 C271 1.529(5) . ?
C27 C273 1.531(5) . ?
C27 C272 1.537(5) . ?
C28 C283 1.520(5) . ?
C28 C281 1.530(5) . ?
C28 C282 1.536(5) . ?
C31 C36 1.394(4) . ?
C31 C32 1.397(4) . ?
C32 C33 1.386(5) . ?
C33 C34 1.378(6) . ?
C34 C35 1.370(6) . ?
C35 C36 1.384(5) . ?
C41 C46 1.391(4) . ?
C41 C42 1.394(4) . ?
C42 C43 1.389(5) . ?
C43 C44 1.380(6) . ?
C44 C45 1.377(6) . ?
C45 C46 1.380(5) . ?
C51 C55 1.383(7) . ?
C51 C52 1.390(7) . ?
C52 C53 1.385(7) . ?
C53 C54 1.392(6) . ?
C54 C55 1.395(7) . ?
C61 C62 1.412(6) . ?
C61 C65 1.414(6) . ?
C62 C63 1.395(6) . ?
C63 C64 1.392(7) . ?
C64 C65 1.386(7) . ?
C71 C72 1.337(8) . ?
C71 C76 1.390(8) . ?
C72 C73 1.328(8) . ?
C73 C74 1.352(8) . ?
C74 C75 1.295(8) . ?
C75 C76 1.354(7) . ?
C81 C82 1.290(8) . ?
C81 C86 1.296(10) . ?
C82 C83 1.362(11) . ?
C83 C84 1.392(14) . ?
C84 C85 1.283(17) . ?
C85 C86 1.293(14) . ?
