# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kinetic
_database_code_depnum_ccdc_archive 'CCDC 2490707'
loop_
_audit_author_name
_audit_author_address
'Seth Brown'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'cis-α-κ5-(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenyl)imino)-benzoate)(chloro)iridium hemidichloromethane solvate'
_chemical_name_common            'cis-α-(Egan)IrCl . 0.5 CH2Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Cl Ir N2 O6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.50 H53 Cl2 Ir N2 O6'
_chemical_formula_weight         974.99

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7868(6)
_cell_length_b                   14.0771(6)
_cell_length_c                   15.4091(8)
_cell_angle_alpha                112.378(2)
_cell_angle_beta                 96.104(2)
_cell_angle_gamma                97.621(2)
_cell_volume                     2112.88(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      2.2095
_cell_measurement_theta_max      26.482

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             986
_exptl_transmission_factor_min   0.4318
_exptl_transmission_factor_max   0.5268
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    3.335
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4318
_exptl_absorpt_correction_T_max  0.5268
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. 
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_recrystallization_method 
'Crystals were grown by vapor diffusion of ethanol into a solution of the compound dissolved in dichloromethane.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            68156
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10495
_reflns_number_gt                8321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
One tert-butyl group, centered at C18, was disordered in two orientations
that shared a common carbon atom (C181). Corresponding carbon atoms in the 
two components were constrained to have the same thermal parameters and the
occupancy allowed to refine, converging to 60.6(5)% occupancy for the major 
component. 

The lattice dichloromethane was located near the inversion center and was  
refined at half occupancy.

Hydrogen atoms on the solvent and the disordered tert-butyl groups were placed 
in calculated positions.  All other hydrogen atoms were found on difference 
Fourier maps and refined isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10495
_refine_ls_number_parameters     693
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ir Ir 0.80908(2) 0.30789(2) 0.62267(2) 0.01406(5) Uani 1 1 d . . . . .
Cl1 Cl 1.00519(10) 0.27538(7) 0.57910(8) 0.0204(2) Uani 1 1 d . . . . .
O1 O 0.8810(3) 0.4343(2) 0.73912(19) 0.0165(6) Uani 1 1 d . . . . .
N1 N 0.8037(3) 0.4101(2) 0.5656(2) 0.0173(8) Uani 1 1 d . . . . .
O2 O 0.6391(3) 0.3291(2) 0.66009(19) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.7918(3) 0.2154(2) 0.6925(2) 0.0149(7) Uani 1 1 d . . . . .
C1 C 0.5923(4) 0.0295(3) 0.3590(4) 0.0211(10) Uani 1 1 d . . . . .
H1A H 0.528(4) 0.000(3) 0.308(3) 0.012(11) Uiso 1 1 d . . . . .
H1B H 0.539(4) 0.063(3) 0.411(3) 0.026(12) Uiso 1 1 d . . . . .
C2 C 0.6588(5) -0.0541(3) 0.3693(3) 0.0227(10) Uani 1 1 d . . . . .
H2A H 0.699(4) -0.086(3) 0.318(3) 0.034(14) Uiso 1 1 d . . . . .
H2B H 0.596(4) -0.099(3) 0.380(3) 0.032(13) Uiso 1 1 d . . . . .
O10 O 0.7235(3) 0.1903(2) 0.4967(2) 0.0189(6) Uani 1 1 d . . . . .
O11 O 0.6730(3) 0.1101(2) 0.3413(2) 0.0199(7) Uani 1 1 d . . . . .
C11 C 0.8331(4) 0.5133(3) 0.7290(3) 0.0160(9) Uani 1 1 d . . . . .
C12 C 0.7921(4) 0.5044(3) 0.6350(3) 0.0177(9) Uani 1 1 d . . . . .
C13 C 0.7369(4) 0.5838(3) 0.6212(3) 0.0198(10) Uani 1 1 d . . . . .
H13 H 0.700(4) 0.567(3) 0.551(3) 0.030(13) Uiso 1 1 d . . . . .
C14 C 0.7260(4) 0.6712(3) 0.6987(3) 0.0269(11) Uani 1 1 d . . . . .
C15 C 0.7719(4) 0.6787(3) 0.7901(3) 0.0241(11) Uani 1 1 d . . . . .
H15 H 0.760(4) 0.731(3) 0.841(3) 0.023(12) Uiso 1 1 d . . . . .
C16 C 0.8255(4) 0.6034(3) 0.8101(3) 0.0181(9) Uani 1 1 d . . . . .
C17 C 0.8703(4) 0.6142(3) 0.9113(3) 0.0210(10) Uani 1 1 d . . . . .
C18 C 0.6618(5) 0.7592(4) 0.6883(4) 0.0445(15) Uani 1 1 d D . . . .
O20 O 0.6319(3) 0.0130(2) 0.5524(2) 0.0230(7) Uani 1 1 d . . . . .
O21 O 0.7654(3) -0.0165(2) 0.4465(2) 0.0200(7) Uani 1 1 d . . . . .
C21 C 0.6168(4) 0.2962(3) 0.7279(3) 0.0128(8) Uani 1 1 d . . . . .
C22 C 0.7001(4) 0.2334(3) 0.7474(3) 0.0140(9) Uani 1 1 d . . . . .
C23 C 0.6792(4) 0.1918(3) 0.8168(3) 0.0148(9) Uani 1 1 d . . . . .
H23 H 0.735(3) 0.146(3) 0.825(3) 0.005(9) Uiso 1 1 d . . . . .
C24 C 0.5818(4) 0.2146(3) 0.8656(3) 0.0161(9) Uani 1 1 d . . . . .
C25 C 0.4987(4) 0.2758(3) 0.8430(3) 0.0174(9) Uani 1 1 d . . . . .
H25 H 0.439(4) 0.294(3) 0.878(3) 0.019(12) Uiso 1 1 d . . . . .
C26 C 0.5115(4) 0.3158(3) 0.7751(3) 0.0155(9) Uani 1 1 d . . . . .
C27 C 0.4156(4) 0.3780(3) 0.7500(3) 0.0201(10) Uani 1 1 d . . . . .
C28 C 0.5601(4) 0.1807(3) 0.9469(3) 0.0204(10) Uani 1 1 d . . . . .
C30 C 0.7281(4) 0.1950(3) 0.4187(3) 0.0183(9) Uani 1 1 d . . . . .
C31 C 0.7836(4) 0.2854(3) 0.4001(3) 0.0179(9) Uani 1 1 d . . . . .
C32 C 0.8126(4) 0.3896(3) 0.4707(3) 0.0160(9) Uani 1 1 d . . . . .
C33 C 0.8555(4) 0.4700(3) 0.4418(3) 0.0197(9) Uani 1 1 d . . . . .
H33 H 0.887(4) 0.534(3) 0.487(3) 0.014(11) Uiso 1 1 d . . . . .
C34 C 0.8715(4) 0.4493(3) 0.3495(3) 0.0226(10) Uani 1 1 d . . . . .
H34 H 0.896(4) 0.505(3) 0.329(3) 0.027(12) Uiso 1 1 d . . . . .
C35 C 0.8428(5) 0.3474(4) 0.2820(3) 0.0281(11) Uani 1 1 d . . . . .
H35 H 0.858(4) 0.327(3) 0.222(3) 0.007(10) Uiso 1 1 d . . . . .
C36 C 0.7985(4) 0.2665(3) 0.3062(3) 0.0248(10) Uani 1 1 d . . . . .
H36 H 0.783(4) 0.195(3) 0.259(3) 0.015(11) Uiso 1 1 d . . . . .
C40 C 0.7368(4) 0.0140(3) 0.5347(3) 0.0163(9) Uani 1 1 d . . . . .
C41 C 0.8529(4) 0.0465(3) 0.6091(3) 0.0143(9) Uani 1 1 d . . . . .
C42 C 0.8694(4) 0.1398(3) 0.6896(3) 0.0144(9) Uani 1 1 d . . . . .
C43 C 0.9687(4) 0.1638(3) 0.7636(3) 0.0230(10) Uani 1 1 d . . . . .
H43 H 0.979(4) 0.232(3) 0.817(3) 0.028(13) Uiso 1 1 d . . . . .
C44 C 1.0501(4) 0.0937(3) 0.7581(3) 0.0241(10) Uani 1 1 d . . . . .
H44 H 1.117(4) 0.117(3) 0.814(3) 0.024(12) Uiso 1 1 d . . . . .
C45 C 1.0353(4) 0.0023(3) 0.6783(3) 0.0231(10) Uani 1 1 d . . . . .
H45 H 1.093(4) -0.045(3) 0.678(3) 0.025(12) Uiso 1 1 d . . . . .
C46 C 0.9389(4) -0.0203(3) 0.6034(3) 0.0197(9) Uani 1 1 d . . . . .
H46 H 0.930(4) -0.085(3) 0.545(3) 0.035(13) Uiso 1 1 d . . . . .
C171 C 0.8058(6) 0.5205(4) 0.9292(4) 0.0300(12) Uani 1 1 d . . . . .
H17A H 0.729(4) 0.514(3) 0.921(3) 0.006(11) Uiso 1 1 d . . . . .
H17B H 0.831(4) 0.531(3) 0.996(3) 0.020(11) Uiso 1 1 d . . . . .
H17C H 0.833(5) 0.452(4) 0.882(4) 0.072(19) Uiso 1 1 d . . . . .
C172 C 1.0138(5) 0.6212(4) 0.9283(4) 0.0308(12) Uani 1 1 d . . . . .
H17D H 1.038(4) 0.627(3) 0.986(3) 0.030(14) Uiso 1 1 d . . . . .
H17E H 1.037(4) 0.560(3) 0.881(3) 0.014(11) Uiso 1 1 d . . . . .
H17F H 1.055(4) 0.693(4) 0.921(3) 0.042(14) Uiso 1 1 d . . . . .
C173 C 0.8364(6) 0.7120(4) 0.9846(4) 0.0341(13) Uani 1 1 d . . . . .
H17G H 0.852(4) 0.711(4) 1.045(4) 0.038(15) Uiso 1 1 d . . . . .
H17H H 0.888(5) 0.768(4) 0.983(3) 0.040(16) Uiso 1 1 d . . . . .
H17I H 0.744(4) 0.710(3) 0.973(3) 0.021(12) Uiso 1 1 d . . . . .
C181 C 0.5703(6) 0.7883(5) 0.7519(4) 0.0615(19) Uani 1 1 d . . . . .
H18A H 0.6044 0.7900 0.8142 0.092 Uiso 1 1 calc R U . . .
H18B H 0.4909 0.7369 0.7250 0.092 Uiso 1 1 calc R U . . .
H18C H 0.5540 0.8576 0.7595 0.092 Uiso 1 1 calc R U . . .
C182 C 0.6322(10) 0.7521(6) 0.5914(5) 0.044(2) Uani 0.606(5) 1 d D . P A 1
H18D H 0.7034 0.7328 0.5581 0.065 Uiso 0.606(5) 1 calc R U P A 1
H18E H 0.6174 0.8200 0.5931 0.065 Uiso 0.606(5) 1 calc R U P A 1
H18F H 0.5557 0.6989 0.5578 0.065 Uiso 0.606(5) 1 calc R U P A 1
C183 C 0.7649(8) 0.8674(5) 0.7444(6) 0.044(2) Uani 0.606(5) 1 d D . P A 1
H18G H 0.8384 0.8652 0.7118 0.066 Uiso 0.606(5) 1 calc R U P A 1
H18H H 0.7926 0.8755 0.8099 0.066 Uiso 0.606(5) 1 calc R U P A 1
H18I H 0.7259 0.9267 0.7453 0.066 Uiso 0.606(5) 1 calc R U P A 1
C184 C 0.7352(13) 0.8079(9) 0.6344(9) 0.044(2) Uani 0.394(5) 1 d D . P A 2
H18J H 0.7886 0.7604 0.5996 0.065 Uiso 0.394(5) 1 calc R U P A 2
H18K H 0.7890 0.8740 0.6790 0.065 Uiso 0.394(5) 1 calc R U P A 2
H18L H 0.6764 0.8212 0.5892 0.065 Uiso 0.394(5) 1 calc R U P A 2
C185 C 0.5427(11) 0.6905(9) 0.6013(8) 0.044(2) Uani 0.394(5) 1 d D . P A 2
H18M H 0.5753 0.6581 0.5420 0.066 Uiso 0.394(5) 1 calc R U P A 2
H18N H 0.4858 0.7366 0.5936 0.066 Uiso 0.394(5) 1 calc R U P A 2
H18O H 0.4959 0.6359 0.6165 0.066 Uiso 0.394(5) 1 calc R U P A 2
C271 C 0.3521(5) 0.3184(4) 0.6454(4) 0.0303(12) Uani 1 1 d . . . . .
H27A H 0.303(5) 0.255(4) 0.636(3) 0.040(15) Uiso 1 1 d . . . . .
H27B H 0.415(4) 0.300(3) 0.607(3) 0.029(13) Uiso 1 1 d . . . . .
H27C H 0.300(4) 0.360(3) 0.629(3) 0.012(10) Uiso 1 1 d . . . . .
C272 C 0.4834(5) 0.4863(4) 0.7632(4) 0.0281(11) Uani 1 1 d . . . . .
H27D H 0.549(4) 0.481(3) 0.720(3) 0.026(12) Uiso 1 1 d . . . . .
H27E H 0.420(4) 0.525(3) 0.748(3) 0.027(12) Uiso 1 1 d . . . . .
H27F H 0.520(4) 0.523(3) 0.832(3) 0.014(11) Uiso 1 1 d . . . . .
C273 C 0.3108(5) 0.3903(4) 0.8104(4) 0.0323(12) Uani 1 1 d . . . . .
H27G H 0.343(4) 0.423(3) 0.877(3) 0.019(12) Uiso 1 1 d . . . . .
H27H H 0.249(4) 0.428(3) 0.789(3) 0.026(12) Uiso 1 1 d . . . . .
H27I H 0.258(4) 0.322(3) 0.803(3) 0.022(12) Uiso 1 1 d . . . . .
C281 C 0.6562(5) 0.1153(5) 0.9619(4) 0.0334(13) Uani 1 1 d . . . . .
H28A H 0.653(5) 0.057(4) 0.912(4) 0.038(16) Uiso 1 1 d . . . . .
H28B H 0.642(4) 0.098(3) 1.012(3) 0.029(13) Uiso 1 1 d . . . . .
H28C H 0.755(5) 0.159(4) 0.987(3) 0.040(14) Uiso 1 1 d . . . . .
C282 C 0.4259(5) 0.1141(4) 0.9251(4) 0.0287(11) Uani 1 1 d . . . . .
H28D H 0.419(4) 0.049(4) 0.871(3) 0.035(14) Uiso 1 1 d . . . . .
H28E H 0.409(4) 0.092(3) 0.978(3) 0.036(14) Uiso 1 1 d . . . . .
H28F H 0.360(4) 0.148(3) 0.909(3) 0.025(12) Uiso 1 1 d . . . . .
C283 C 0.5742(6) 0.2777(4) 1.0388(4) 0.0317(12) Uani 1 1 d . . . . .
H28G H 0.570(5) 0.263(4) 1.098(4) 0.051(16) Uiso 1 1 d . . . . .
H28H H 0.651(5) 0.317(4) 1.049(4) 0.046(17) Uiso 1 1 d . . . . .
H28I H 0.511(4) 0.318(3) 1.037(3) 0.023(12) Uiso 1 1 d . . . . .
C5 C 0.9546(18) -0.0290(18) 0.9148(16) 0.155(11) Uani 0.5 1 d . . P B -1
H5A H 0.9359 0.0210 0.8865 0.186 Uiso 0.5 1 calc R U P B -1
H5B H 0.8972 -0.0970 0.8767 0.186 Uiso 0.5 1 calc R U P B -1
Cl51 Cl 0.9262(6) 0.0158(5) 1.0288(6) 0.119(2) Uani 0.5 1 d . . P B -1
Cl52 Cl 1.1115(7) -0.0448(6) 0.9101(5) 0.155(3) Uani 0.5 1 d . . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ir N1 1.955(3) . ?
Ir O1 1.973(3) . ?
Ir N2 1.983(3) . ?
Ir O2 2.005(3) . ?
Ir O10 2.031(3) . ?
Ir Cl1 2.3367(10) . ?
O1 C11 1.340(4) . ?
N1 C12 1.384(5) . ?
N1 C32 1.394(5) . ?
O2 C21 1.325(4) . ?
N2 C22 1.357(5) . ?
N2 C42 1.430(5) . ?
C1 O11 1.464(5) . ?
C1 C2 1.506(6) . ?
C1 H1A 0.91(4) . ?
C1 H1B 1.04(4) . ?
C2 O21 1.444(5) . ?
C2 H2A 0.93(5) . ?
C2 H2B 0.94(4) . ?
O10 C30 1.235(5) . ?
O11 C30 1.334(5) . ?
C11 C12 1.421(6) . ?
C11 C16 1.421(5) . ?
C12 C13 1.407(5) . ?
C13 C14 1.380(6) . ?
C13 H13 1.04(4) . ?
C14 C15 1.402(6) . ?
C14 C18 1.547(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.89(4) . ?
C16 C17 1.527(6) . ?
C17 C172 1.526(7) . ?
C17 C173 1.530(6) . ?
C17 C171 1.541(6) . ?
C18 C181 1.453(7) . ?
C18 C182 1.455(7) . ?
C18 C184 1.488(8) . ?
C18 C183 1.628(7) . ?
C18 C185 1.643(9) . ?
O20 C40 1.191(5) . ?
O21 C40 1.344(5) . ?
C21 C26 1.414(5) . ?
C21 C22 1.427(5) . ?
C22 C23 1.423(5) . ?
C23 C24 1.359(5) . ?
C23 H23 0.98(4) . ?
C24 C25 1.425(6) . ?
C24 C28 1.530(6) . ?
C25 C26 1.376(6) . ?
C25 H25 0.88(4) . ?
C26 C27 1.549(6) . ?
C27 C273 1.527(6) . ?
C27 C272 1.528(6) . ?
C27 C271 1.534(7) . ?
C28 C283 1.523(6) . ?
C28 C281 1.530(6) . ?
C28 C282 1.544(6) . ?
C30 C31 1.474(5) . ?
C31 C36 1.398(6) . ?
C31 C32 1.423(5) . ?
C32 C33 1.408(5) . ?
C33 C34 1.373(6) . ?
C33 H33 0.89(4) . ?
C34 C35 1.383(6) . ?
C34 H34 0.97(4) . ?
C35 C36 1.372(6) . ?
C35 H35 0.90(4) . ?
C36 H36 0.97(4) . ?
C40 C41 1.495(6) . ?
C41 C46 1.393(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.383(6) . ?
C43 C44 1.391(6) . ?
C43 H43 0.98(4) . ?
C44 C45 1.375(6) . ?
C44 H44 0.98(4) . ?
C45 C46 1.374(6) . ?
C45 H45 0.97(4) . ?
C46 H46 0.99(4) . ?
C171 H17A 0.81(4) . ?
C171 H17B 0.98(4) . ?
C171 H17C 1.07(6) . ?
C172 H17D 0.86(5) . ?
C172 H17E 0.98(4) . ?
C172 H17F 1.09(5) . ?
C173 H17G 0.94(5) . ?
C173 H17H 0.91(5) . ?
C173 H17I 0.99(4) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C271 H27A 0.93(5) . ?
C271 H27B 0.95(5) . ?
C271 H27C 0.95(4) . ?
C272 H27D 1.02(4) . ?
C272 H27E 0.99(4) . ?
C272 H27F 1.00(4) . ?
C273 H27G 0.95(4) . ?
C273 H27H 1.01(4) . ?
C273 H27I 1.01(4) . ?
C281 H28A 0.88(5) . ?
C281 H28B 0.92(5) . ?
C281 H28C 1.11(5) . ?
C282 H28D 0.96(5) . ?
C282 H28E 1.01(5) . ?
C282 H28F 0.97(4) . ?
C283 H28G 1.02(5) . ?
C283 H28H 0.89(5) . ?
C283 H28I 0.95(4) . ?
C5 Cl51 1.70(2) . ?
C5 Cl52 1.74(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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 Ir O1 82.59(12) . . ?
N1 Ir N2 170.13(13) . . ?
O1 Ir N2 93.58(12) . . ?
N1 Ir O2 90.06(12) . . ?
O1 Ir O2 86.32(11) . . ?
N2 Ir O2 80.59(12) . . ?
N1 Ir O10 90.67(12) . . ?
O1 Ir O10 172.47(11) . . ?
N2 Ir O10 92.54(12) . . ?
O2 Ir O10 90.35(11) . . ?
N1 Ir Cl1 92.38(10) . . ?
O1 Ir Cl1 95.12(8) . . ?
N2 Ir Cl1 97.04(10) . . ?
O2 Ir Cl1 177.31(8) . . ?
O10 Ir Cl1 88.48(8) . . ?
C11 O1 Ir 106.8(2) . . ?
C12 N1 C32 126.8(3) . . ?
C12 N1 Ir 108.6(3) . . ?
C32 N1 Ir 124.6(3) . . ?
C21 O2 Ir 112.2(2) . . ?
C22 N2 C42 122.2(3) . . ?
C22 N2 Ir 112.9(3) . . ?
C42 N2 Ir 124.8(3) . . ?
O11 C1 C2 114.4(4) . . ?
O11 C1 H1A 105(2) . . ?
C2 C1 H1A 109(2) . . ?
O11 C1 H1B 111(2) . . ?
C2 C1 H1B 116(2) . . ?
H1A C1 H1B 99(3) . . ?
O21 C2 C1 114.8(4) . . ?
O21 C2 H2A 101(3) . . ?
C1 C2 H2A 112(3) . . ?
O21 C2 H2B 110(3) . . ?
C1 C2 H2B 104(3) . . ?
H2A C2 H2B 115(4) . . ?
C30 O10 Ir 123.4(3) . . ?
C30 O11 C1 115.4(3) . . ?
O1 C11 C12 117.9(3) . . ?
O1 C11 C16 120.6(4) . . ?
C12 C11 C16 121.5(4) . . ?
N1 C12 C13 127.0(4) . . ?
N1 C12 C11 113.1(3) . . ?
C13 C12 C11 119.8(4) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 125(2) . . ?
C12 C13 H13 115(2) . . ?
C13 C14 C15 118.4(4) . . ?
C13 C14 C18 122.4(4) . . ?
C15 C14 C18 119.1(4) . . ?
C16 C15 C14 125.3(4) . . ?
C16 C15 H15 114(3) . . ?
C14 C15 H15 120(3) . . ?
C15 C16 C11 115.1(4) . . ?
C15 C16 C17 123.0(4) . . ?
C11 C16 C17 121.9(4) . . ?
C172 C17 C16 109.9(4) . . ?
C172 C17 C173 109.2(4) . . ?
C16 C17 C173 110.9(4) . . ?
C172 C17 C171 108.8(4) . . ?
C16 C17 C171 111.5(4) . . ?
C173 C17 C171 106.5(4) . . ?
C181 C18 C182 119.4(6) . . ?
C181 C18 C184 136.3(7) . . ?
C181 C18 C14 112.2(4) . . ?
C182 C18 C14 115.4(5) . . ?
C184 C18 C14 109.1(6) . . ?
C181 C18 C183 95.2(5) . . ?
C182 C18 C183 105.0(6) . . ?
C14 C18 C183 106.2(5) . . ?
C181 C18 C185 88.4(6) . . ?
C184 C18 C185 97.2(8) . . ?
C14 C18 C185 100.9(5) . . ?
C40 O21 C2 116.0(3) . . ?
O2 C21 C26 122.5(3) . . ?
O2 C21 C22 116.6(3) . . ?
C26 C21 C22 120.7(4) . . ?
N2 C22 C23 125.8(4) . . ?
N2 C22 C21 114.3(3) . . ?
C23 C22 C21 119.9(4) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 123(2) . . ?
C22 C23 H23 117(2) . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 C28 122.6(4) . . ?
C25 C24 C28 118.2(4) . . ?
C26 C25 C24 124.1(4) . . ?
C26 C25 H25 117(3) . . ?
C24 C25 H25 118(3) . . ?
C25 C26 C21 116.4(4) . . ?
C25 C26 C27 122.3(4) . . ?
C21 C26 C27 121.3(3) . . ?
C273 C27 C272 109.1(4) . . ?
C273 C27 C271 107.5(4) . . ?
C272 C27 C271 108.6(4) . . ?
C273 C27 C26 112.1(4) . . ?
C272 C27 C26 110.6(4) . . ?
C271 C27 C26 108.9(3) . . ?
C283 C28 C281 108.1(4) . . ?
C283 C28 C24 109.1(4) . . ?
C281 C28 C24 111.9(4) . . ?
C283 C28 C282 109.7(4) . . ?
C281 C28 C282 107.9(4) . . ?
C24 C28 C282 110.2(4) . . ?
O10 C30 O11 117.1(3) . . ?
O10 C30 C31 127.7(4) . . ?
O11 C30 C31 115.1(4) . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 C30 116.9(4) . . ?
C32 C31 C30 123.1(4) . . ?
N1 C32 C33 121.6(4) . . ?
N1 C32 C31 120.9(3) . . ?
C33 C32 C31 117.4(4) . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 120(3) . . ?
C32 C33 H33 118(3) . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 121(3) . . ?
C35 C34 H34 119(3) . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 114(2) . . ?
C34 C35 H35 125(2) . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119(2) . . ?
C31 C36 H36 120(2) . . ?
O20 C40 O21 124.7(4) . . ?
O20 C40 C41 123.4(4) . . ?
O21 C40 C41 111.9(3) . . ?
C46 C41 C42 119.3(4) . . ?
C46 C41 C40 120.4(4) . . ?
C42 C41 C40 120.0(3) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 N2 119.4(4) . . ?
C41 C42 N2 120.4(4) . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 H43 117(3) . . ?
C44 C43 H43 123(3) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 126(2) . . ?
C43 C44 H44 114(2) . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 H45 122(3) . . ?
C44 C45 H45 118(3) . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 H46 120(3) . . ?
C41 C46 H46 119(3) . . ?
C17 C171 H17A 112(3) . . ?
C17 C171 H17B 110(2) . . ?
H17A C171 H17B 105(4) . . ?
C17 C171 H17C 108(3) . . ?
H17A C171 H17C 110(4) . . ?
H17B C171 H17C 111(4) . . ?
C17 C172 H17D 109(3) . . ?
C17 C172 H17E 110(2) . . ?
H17D C172 H17E 112(4) . . ?
C17 C172 H17F 106(2) . . ?
H17D C172 H17F 109(4) . . ?
H17E C172 H17F 111(3) . . ?
C17 C173 H17G 110(3) . . ?
C17 C173 H17H 107(3) . . ?
H17G C173 H17H 110(4) . . ?
C17 C173 H17I 110(2) . . ?
H17G C173 H17I 104(4) . . ?
H17H C173 H17I 117(4) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C18 C184 H18J 109.5 . . ?
C18 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C18 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C27 C271 H27A 111(3) . . ?
C27 C271 H27B 110(3) . . ?
H27A C271 H27B 105(4) . . ?
C27 C271 H27C 108(2) . . ?
H27A C271 H27C 110(4) . . ?
H27B C271 H27C 114(4) . . ?
C27 C272 H27D 111(2) . . ?
C27 C272 H27E 109(2) . . ?
H27D C272 H27E 109(3) . . ?
C27 C272 H27F 106(2) . . ?
H27D C272 H27F 114(3) . . ?
H27E C272 H27F 108(3) . . ?
C27 C273 H27G 113(3) . . ?
C27 C273 H27H 109(2) . . ?
H27G C273 H27H 113(4) . . ?
C27 C273 H27I 114(2) . . ?
H27G C273 H27I 103(3) . . ?
H27H C273 H27I 105(3) . . ?
C28 C281 H28A 114(3) . . ?
C28 C281 H28B 110(3) . . ?
H28A C281 H28B 108(4) . . ?
C28 C281 H28C 114(2) . . ?
H28A C281 H28C 110(4) . . ?
H28B C281 H28C 101(4) . . ?
C28 C282 H28D 111(3) . . ?
C28 C282 H28E 111(3) . . ?
H28D C282 H28E 103(4) . . ?
C28 C282 H28F 112(3) . . ?
H28D C282 H28F 107(4) . . ?
H28E C282 H28F 112(4) . . ?
C28 C283 H28G 115(3) . . ?
C28 C283 H28H 109(3) . . ?
H28G C283 H28H 105(4) . . ?
C28 C283 H28I 112(3) . . ?
H28G C283 H28I 106(4) . . ?
H28H C283 H28I 109(4) . . ?
Cl51 C5 Cl52 111.5(10) . . ?
Cl51 C5 H5A 109.3 . . ?
Cl52 C5 H5A 109.3 . . ?
Cl51 C5 H5B 109.3 . . ?
Cl52 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?

_refine_diff_density_max         1.508
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.163

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_methyl
_database_code_depnum_ccdc_archive 'CCDC 2490710'
loop_
_audit_author_name
_audit_author_address
'Seth Brown'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 (1,2-ethanediylbis-(2-(3,5-di-tert-butyl-2-oxy)phenylimino)benzoate)-
methyliridium bis-dichloromethane solvate 
;
_chemical_name_common            '(Egan)IrCH3 . 2 CH2Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H55 Ir N2 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H59 Cl4 Ir N2 O6'
_chemical_formula_weight         1081.96

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4851(3)
_cell_length_b                   15.5602(6)
_cell_length_c                   17.2975(6)
_cell_angle_alpha                110.9286(12)
_cell_angle_beta                 93.6788(12)
_cell_angle_gamma                95.5073(14)
_cell_volume                     2360.16(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.73

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.6949
_exptl_transmission_factor_max   0.7857
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    3.103
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_T_max  0.7857
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_measurement_ambient_temperature_device_make 'Oxford 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   micro-focus
_diffrn_source_type              'Incoatec I\ms'
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            87887
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8664
_reflns_number_gt                7447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 The two lattice dichloromethanes were each disordered over two orientations.
They were modeled by constraining the thermal parameters of corresponding 
atoms in the two components to be equal and allowing the occupancies to 
refine.  One tert-butyl group was found to be disordered in two orientations. 
After refining as described above, the population of the major component 
was found to be indistinguishable from 0.5, refining to 0.502(4).  For the 
final refinement, the populations were fixed at 0.5 and the thermal parameters 
allowed to refine independently.

The hydrogens on the lattice solvents and the tert-butyl groups were placed in 
calculated positions, with the thermal parameters tied to the equivalent Uiso of 
the atoms to which they are attached (1.2x for CH2, 1.5x for CH3).  Other 
hydrogens were found on difference Fourier maps and refined isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+5.3756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8664
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ir Ir 0.74003(2) 0.53169(2) 0.76776(2) 0.01396(6) Uani 1 1 d . . . . .
O1 O 0.7589(3) 0.4012(2) 0.75725(17) 0.0210(7) Uani 1 1 d . . . . .
O2 O 0.7179(3) 0.6605(2) 0.77633(17) 0.0202(7) Uani 1 1 d . . . . .
N1 N 0.7385(4) 0.4735(2) 0.6476(2) 0.0154(8) Uani 1 1 d . . . . .
N2 N 0.7193(4) 0.5887(2) 0.8865(2) 0.0145(8) Uani 1 1 d . . . . .
O10 O 0.3749(4) 0.6030(2) 0.6173(2) 0.0278(8) Uani 1 1 d . . . . .
O11 O 0.4679(3) 0.5070(2) 0.67008(18) 0.0221(7) Uani 1 1 d . . . . .
O20 O 0.4190(4) 0.3547(3) 0.8536(2) 0.0423(10) Uani 1 1 d . . . . .
O21 O 0.4721(3) 0.4775(2) 0.81794(18) 0.0212(7) Uani 1 1 d . . . . .
C1 C 0.3404(5) 0.5059(4) 0.7108(3) 0.0279(12) Uani 1 1 d . . . . .
C2 C 0.3516(6) 0.4400(4) 0.7546(3) 0.0293(12) Uani 1 1 d . . . . .
C3 C 0.9569(6) 0.5635(4) 0.7810(3) 0.0287(13) Uani 1 1 d . . . . .
C11 C 0.7784(5) 0.3446(3) 0.6810(3) 0.0228(11) Uani 1 1 d . . . . .
C12 C 0.7646(5) 0.3822(3) 0.6172(3) 0.0154(10) Uani 1 1 d . . . . .
C13 C 0.7721(5) 0.3259(3) 0.5332(3) 0.0164(10) Uani 1 1 d . . . . .
C14 C 0.8016(5) 0.2364(3) 0.5143(3) 0.0183(10) Uani 1 1 d . . . . .
C15 C 0.8207(6) 0.2029(4) 0.5798(3) 0.0263(12) Uani 1 1 d . . . . .
C16 C 0.8105(6) 0.2535(3) 0.6626(3) 0.0285(13) Uani 1 1 d . . . . .
C17 C 0.8322(8) 0.2143(4) 0.7315(3) 0.0486(18) Uani 1 1 d . . . . .
C18 C 0.8107(5) 0.1699(3) 0.4250(3) 0.0207(11) Uani 1 1 d . . . . .
C21 C 0.7194(5) 0.7208(3) 0.8535(3) 0.0181(10) Uani 1 1 d . . . . .
C22 C 0.7153(5) 0.6829(3) 0.9165(3) 0.0193(11) Uani 1 1 d . . . . .
C23 C 0.7058(5) 0.7401(3) 1.0001(3) 0.0200(11) Uani 1 1 d . . . . .
C24 C 0.7106(5) 0.8342(3) 1.0202(3) 0.0213(11) Uani 1 1 d . . . . .
C25 C 0.7202(6) 0.8708(4) 0.9557(3) 0.0265(12) Uani 1 1 d . . . . .
C26 C 0.7251(5) 0.8172(3) 0.8731(3) 0.0225(11) Uani 1 1 d . . . . .
C27 C 0.7339(6) 0.8583(3) 0.8046(3) 0.0300(13) Uani 1 1 d . . . . .
C28 C 0.7080(5) 0.9009(3) 1.1102(3) 0.0233(11) Uani 1 1 d . . . . .
C30 C 0.4730(5) 0.5628(3) 0.6253(3) 0.0191(10) Uani 1 1 d . . . . .
C31 C 0.6099(5) 0.5706(3) 0.5883(3) 0.0176(10) Uani 1 1 d . . . . .
C32 C 0.7303(5) 0.5273(3) 0.5964(2) 0.0162(10) Uani 1 1 d . . . . .
C33 C 0.8506(5) 0.5439(3) 0.5588(3) 0.0188(10) Uani 1 1 d . . . . .
C34 C 0.8524(6) 0.6032(3) 0.5150(3) 0.0230(11) Uani 1 1 d . . . . .
C35 C 0.7339(6) 0.6451(3) 0.5063(3) 0.0251(12) Uani 1 1 d . . . . .
C36 C 0.6142(5) 0.6283(3) 0.5427(3) 0.0211(11) Uani 1 1 d . . . . .
C40 C 0.4966(5) 0.4245(3) 0.8632(3) 0.0231(11) Uani 1 1 d . . . . .
C41 C 0.6235(5) 0.4601(3) 0.9271(2) 0.0169(10) Uani 1 1 d . . . . .
C42 C 0.7222(5) 0.5381(3) 0.9404(3) 0.0160(10) Uani 1 1 d . . . . .
C43 C 0.8334(5) 0.5623(4) 1.0039(3) 0.0252(11) Uani 1 1 d . . . . .
C44 C 0.8469(6) 0.5102(4) 1.0528(3) 0.0349(14) Uani 1 1 d . . . . .
C45 C 0.7500(6) 0.4332(4) 1.0404(3) 0.0310(13) Uani 1 1 d . . . . .
C46 C 0.6397(5) 0.4086(4) 0.9781(3) 0.0233(11) Uani 1 1 d . . . . .
C171 C 0.8826(10) 0.1177(4) 0.6978(4) 0.086(3) Uani 1 1 d . . . . .
H17A H 0.9731 0.1222 0.6743 0.130 Uiso 1 1 calc R U . . .
H17B H 0.8109 0.0748 0.6543 0.130 Uiso 1 1 calc R U . . .
H17C H 0.8957 0.0946 0.7432 0.130 Uiso 1 1 calc R U . . .
C172 C 0.6912(9) 0.2049(4) 0.7676(4) 0.065(2) Uani 1 1 d . . . . .
H17D H 0.7049 0.1798 0.8117 0.097 Uiso 1 1 calc R U . . .
H17E H 0.6198 0.1628 0.7235 0.097 Uiso 1 1 calc R U . . .
H17F H 0.6584 0.2659 0.7908 0.097 Uiso 1 1 calc R U . . .
C173 C 0.9442(8) 0.2785(4) 0.8005(3) 0.062(2) Uani 1 1 d . . . . .
H17G H 1.0347 0.2842 0.7773 0.093 Uiso 1 1 calc R U . . .
H17H H 0.9571 0.2526 0.8441 0.093 Uiso 1 1 calc R U . . .
H17I H 0.9126 0.3398 0.8243 0.093 Uiso 1 1 calc R U . . .
C181 C 0.6833(6) 0.0924(4) 0.4003(3) 0.0421(15) Uani 1 1 d . . . . .
H18A H 0.6848 0.0607 0.4401 0.063 Uiso 1 1 calc R U . . .
H18B H 0.6901 0.0478 0.3444 0.063 Uiso 1 1 calc R U . . .
H18C H 0.5942 0.1196 0.4009 0.063 Uiso 1 1 calc R U . . .
C182 C 0.9478(6) 0.1241(4) 0.4204(3) 0.0355(14) Uani 1 1 d . . . . .
H18D H 0.9508 0.0924 0.4602 0.053 Uiso 1 1 calc R U . . .
H18E H 1.0306 0.1718 0.4342 0.053 Uiso 1 1 calc R U . . .
H18F H 0.9496 0.0791 0.3640 0.053 Uiso 1 1 calc R U . . .
C183 C 0.8079(6) 0.2180(4) 0.3628(3) 0.0305(13) Uani 1 1 d . . . . .
H18G H 0.8139 0.1727 0.3069 0.046 Uiso 1 1 calc R U . . .
H18H H 0.8891 0.2669 0.3777 0.046 Uiso 1 1 calc R U . . .
H18I H 0.7190 0.2454 0.3634 0.046 Uiso 1 1 calc R U . . .
C271 C 0.7538(7) 0.9649(4) 0.8426(3) 0.0473(17) Uani 1 1 d . . . . .
H27A H 0.8410 0.9867 0.8813 0.071 Uiso 1 1 calc R U . . .
H27B H 0.6719 0.9862 0.8726 0.071 Uiso 1 1 calc R U . . .
H27C H 0.7613 0.9898 0.7981 0.071 Uiso 1 1 calc R U . . .
C272 C 0.8634(6) 0.8291(4) 0.7577(3) 0.0408(15) Uani 1 1 d . . . . .
H27D H 0.9500 0.8506 0.7969 0.061 Uiso 1 1 calc R U . . .
H27E H 0.8701 0.8567 0.7150 0.061 Uiso 1 1 calc R U . . .
H27F H 0.8529 0.7613 0.7312 0.061 Uiso 1 1 calc R U . . .
C273 C 0.5982(6) 0.8257(4) 0.7443(3) 0.0391(15) Uani 1 1 d . . . . .
H27G H 0.6053 0.8525 0.7011 0.059 Uiso 1 1 calc R U . . .
H27H H 0.5162 0.8458 0.7747 0.059 Uiso 1 1 calc R U . . .
H27I H 0.5858 0.7579 0.7184 0.059 Uiso 1 1 calc R U . . .
C281 C 0.7031(11) 0.8506(6) 1.1740(5) 0.022(2) Uani 0.5 1 d . . P A 1
H28A H 0.7818 0.8130 1.1680 0.033 Uiso 0.5 1 calc R U P A 1
H28B H 0.6123 0.8104 1.1632 0.033 Uiso 0.5 1 calc R U P A 1
H28C H 0.7121 0.8968 1.2307 0.033 Uiso 0.5 1 calc R U P A 1
C282 C 0.5930(12) 0.9559(8) 1.1160(6) 0.034(3) Uani 0.5 1 d . . P A 1
H28D H 0.5932 0.9981 1.1738 0.051 Uiso 0.5 1 calc R U P A 1
H28E H 0.5022 0.9151 1.0981 0.051 Uiso 0.5 1 calc R U P A 1
H28F H 0.6050 0.9921 1.0801 0.051 Uiso 0.5 1 calc R U P A 1
C283 C 0.8595(11) 0.9667(7) 1.1387(6) 0.031(3) Uani 0.5 1 d . . P A 1
H28G H 0.9366 0.9282 1.1351 0.047 Uiso 0.5 1 calc R U P A 1
H28H H 0.8609 1.0099 1.1962 0.047 Uiso 0.5 1 calc R U P A 1
H28I H 0.8728 1.0018 1.1021 0.047 Uiso 0.5 1 calc R U P A 1
C284 C 0.6999(12) 1.0035(7) 1.1174(6) 0.027(2) Uani 0.5 1 d . . P A 2
H28J H 0.6181 1.0054 1.0807 0.041 Uiso 0.5 1 calc R U P A 2
H28K H 0.7876 1.0276 1.1010 0.041 Uiso 0.5 1 calc R U P A 2
H28L H 0.6888 1.0416 1.1751 0.041 Uiso 0.5 1 calc R U P A 2
C285 C 0.8272(12) 0.8929(7) 1.1608(6) 0.034(3) Uani 0.5 1 d . . P A 2
H28M H 0.8260 0.9356 1.2183 0.051 Uiso 0.5 1 calc R U P A 2
H28N H 0.9156 0.9084 1.1396 0.051 Uiso 0.5 1 calc R U P A 2
H28O H 0.8219 0.8291 1.1594 0.051 Uiso 0.5 1 calc R U P A 2
C286 C 0.5612(10) 0.8736(7) 1.1419(6) 0.026(2) Uani 0.5 1 d . . P A 2
H28P H 0.4810 0.8787 1.1059 0.039 Uiso 0.5 1 calc R U P A 2
H28Q H 0.5567 0.9156 1.1992 0.039 Uiso 0.5 1 calc R U P A 2
H28R H 0.5564 0.8096 1.1400 0.039 Uiso 0.5 1 calc R U P A 2
C51 C 0.2705(15) 0.8045(7) 0.9624(8) 0.082(4) Uani 0.623(3) 1 d . . P B 1
H51A H 0.3062 0.7653 0.9916 0.098 Uiso 0.623(3) 1 calc R U P B 1
H51B H 0.3248 0.8673 0.9866 0.098 Uiso 0.623(3) 1 calc R U P B 1
Cl51 Cl 0.0843(6) 0.8087(5) 0.9669(4) 0.0933(19) Uani 0.623(3) 1 d . . P B 1
Cl52 Cl 0.2804(4) 0.7526(2) 0.8502(2) 0.0747(8) Uani 0.623(3) 1 d . . P B 1
C52 C 0.201(3) 0.7971(13) 0.8782(14) 0.082(4) Uani 0.377(3) 1 d . . P B 2
H52A H 0.1527 0.7457 0.8282 0.098 Uiso 0.377(3) 1 calc R U P B 2
H52B H 0.1969 0.8574 0.8715 0.098 Uiso 0.377(3) 1 calc R U P B 2
Cl53 Cl 0.3677(7) 0.7803(4) 0.9060(4) 0.0747(8) Uani 0.377(3) 1 d . . P B 2
Cl54 Cl 0.1247(11) 0.7946(9) 0.9940(8) 0.0933(19) Uani 0.377(3) 1 d . . P B 2
C61 C 0.5805(10) 0.8573(7) 0.4483(6) 0.032(2) Uani 0.556(2) 1 d . . P C 1
H61A H 0.5221 0.8993 0.4329 0.038 Uiso 0.556(2) 1 calc R U P C 1
H61B H 0.5152 0.8062 0.4529 0.038 Uiso 0.556(2) 1 calc R U P C 1
Cl61 Cl 0.6903(4) 0.8119(3) 0.3711(2) 0.0668(8) Uani 0.556(2) 1 d . . P C 1
Cl62 Cl 0.6776(3) 0.9167(3) 0.5416(2) 0.0749(9) Uani 0.556(2) 1 d . . P C 1
C62 C 0.6409(13) 0.8221(10) 0.3411(8) 0.032(2) Uani 0.444(2) 1 d . . P C 2
H62A H 0.6403 0.8848 0.3389 0.038 Uiso 0.444(2) 1 calc R U P C 2
H62B H 0.6038 0.7755 0.2857 0.038 Uiso 0.444(2) 1 calc R U P C 2
Cl63 Cl 0.5384(5) 0.8097(4) 0.4166(3) 0.0749(9) Uani 0.444(2) 1 d . . P C 2
Cl64 Cl 0.8245(5) 0.8043(3) 0.3717(2) 0.0668(8) Uani 0.444(2) 1 d . . P C 2
H1A H 0.340(4) 0.567(3) 0.748(2) 0.002(10) Uiso 1 1 d . . . . .
H1B H 0.259(5) 0.486(3) 0.673(3) 0.013(11) Uiso 1 1 d . . . . .
H2A H 0.373(5) 0.385(4) 0.718(3) 0.033(15) Uiso 1 1 d . . . . .
H2B H 0.270(6) 0.434(4) 0.781(3) 0.050(18) Uiso 1 1 d . . . . .
H3A H 0.989(6) 0.599(4) 0.834(4) 0.040(16) Uiso 1 1 d . . . . .
H3B H 0.976(6) 0.599(4) 0.753(4) 0.049(19) Uiso 1 1 d . . . . .
H3C H 1.006(7) 0.506(5) 0.760(4) 0.07(2) Uiso 1 1 d . . . . .
H13 H 0.755(4) 0.352(3) 0.492(3) 0.012(11) Uiso 1 1 d . . . . .
H15 H 0.842(5) 0.143(3) 0.566(3) 0.021(13) Uiso 1 1 d . . . . .
H23 H 0.705(5) 0.711(3) 1.040(3) 0.022(13) Uiso 1 1 d . . . . .
H25 H 0.727(5) 0.936(3) 0.968(3) 0.022(13) Uiso 1 1 d . . . . .
H33 H 0.932(5) 0.525(3) 0.570(3) 0.022(13) Uiso 1 1 d . . . . .
H34 H 0.937(5) 0.616(3) 0.494(3) 0.021(13) Uiso 1 1 d . . . . .
H35 H 0.737(5) 0.684(3) 0.476(3) 0.029(14) Uiso 1 1 d . . . . .
H36 H 0.533(5) 0.657(3) 0.534(3) 0.017(12) Uiso 1 1 d . . . . .
H43 H 0.902(5) 0.612(3) 1.008(2) 0.012(11) Uiso 1 1 d . . . . .
H44 H 0.922(6) 0.523(4) 1.092(3) 0.038(15) Uiso 1 1 d . . . . .
H45 H 0.767(5) 0.405(4) 1.076(3) 0.035(15) Uiso 1 1 d . . . . .
H46 H 0.574(5) 0.358(4) 0.969(3) 0.031(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ir N1 1.947(3) . ?
Ir N2 1.957(3) . ?
Ir O2 1.989(3) . ?
Ir O1 2.000(3) . ?
Ir C3 2.047(5) . ?
O1 C11 1.335(5) . ?
O2 C21 1.328(5) . ?
N1 C12 1.380(6) . ?
N1 C32 1.423(5) . ?
N2 C22 1.374(6) . ?
N2 C42 1.420(5) . ?
O10 C30 1.196(5) . ?
O11 C30 1.356(5) . ?
O11 C1 1.439(6) . ?
O20 C40 1.205(6) . ?
O21 C40 1.350(5) . ?
O21 C2 1.450(6) . ?
C1 C2 1.483(7) . ?
C1 H1A 0.95(4) . ?
C1 H1B 0.93(4) . ?
C2 H2A 0.92(5) . ?
C2 H2B 0.94(6) . ?
C3 H3A 0.90(5) . ?
C3 H3B 0.88(6) . ?
C3 H3C 1.01(7) . ?
C11 C16 1.406(7) . ?
C11 C12 1.426(6) . ?
C12 C13 1.413(6) . ?
C13 C14 1.374(6) . ?
C13 H13 0.95(4) . ?
C14 C15 1.416(7) . ?
C14 C18 1.535(6) . ?
C15 C16 1.380(6) . ?
C15 H15 0.92(5) . ?
C16 C17 1.533(7) . ?
C17 C173 1.527(9) . ?
C17 C172 1.528(9) . ?
C17 C171 1.542(8) . ?
C18 C183 1.516(6) . ?
C18 C182 1.535(7) . ?
C18 C181 1.543(7) . ?
C21 C26 1.410(6) . ?
C21 C22 1.413(6) . ?
C22 C23 1.415(6) . ?
C23 C24 1.375(7) . ?
C23 H23 0.94(5) . ?
C24 C25 1.426(7) . ?
C24 C28 1.536(6) . ?
C25 C26 1.378(6) . ?
C25 H25 0.95(5) . ?
C26 C27 1.537(6) . ?
C27 C273 1.525(8) . ?
C27 C272 1.531(7) . ?
C27 C271 1.538(7) . ?
C28 C285 1.428(11) . ?
C28 C282 1.437(11) . ?
C28 C284 1.565(11) . ?
C28 C281 1.565(10) . ?
C28 C286 1.604(10) . ?
C28 C283 1.619(11) . ?
C30 C31 1.498(6) . ?
C31 C36 1.389(6) . ?
C31 C32 1.404(6) . ?
C32 C33 1.397(6) . ?
C33 C34 1.388(7) . ?
C33 H33 0.89(5) . ?
C34 C35 1.378(7) . ?
C34 H34 0.93(5) . ?
C35 C36 1.380(7) . ?
C35 H35 0.92(5) . ?
C36 H36 0.96(4) . ?
C40 C41 1.496(6) . ?
C41 C42 1.398(6) . ?
C41 C46 1.399(6) . ?
C42 C43 1.392(6) . ?
C43 C44 1.373(7) . ?
C43 H43 0.94(4) . ?
C44 C45 1.382(8) . ?
C44 H44 0.91(5) . ?
C45 C46 1.374(7) . ?
C45 H45 0.88(5) . ?
C46 H46 0.91(5) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
C285 H28M 0.9800 . ?
C285 H28N 0.9800 . ?
C285 H28O 0.9800 . ?
C286 H28P 0.9800 . ?
C286 H28Q 0.9800 . ?
C286 H28R 0.9800 . ?
C51 Cl51 1.779(15) . ?
C51 Cl52 1.830(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 Cl53 1.70(2) . ?
C52 Cl54 2.18(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C61 Cl62 1.701(9) . ?
C61 Cl61 1.735(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 Cl63 1.731(15) . ?
C62 Cl64 1.862(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

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 Ir N2 173.86(15) . . ?
N1 Ir O2 99.33(13) . . ?
N2 Ir O2 79.76(13) . . ?
N1 Ir O1 79.87(13) . . ?
N2 Ir O1 100.94(13) . . ?
O2 Ir O1 178.79(13) . . ?
N1 Ir C3 90.83(19) . . ?
N2 Ir C3 95.23(18) . . ?
O2 Ir C3 90.0(2) . . ?
O1 Ir C3 90.9(2) . . ?
C11 O1 Ir 114.7(3) . . ?
C21 O2 Ir 114.7(3) . . ?
C12 N1 C32 122.5(3) . . ?
C12 N1 Ir 116.6(3) . . ?
C32 N1 Ir 120.4(3) . . ?
C22 N2 C42 121.5(4) . . ?
C22 N2 Ir 116.0(3) . . ?
C42 N2 Ir 122.3(3) . . ?
C30 O11 C1 114.4(4) . . ?
C40 O21 C2 114.3(4) . . ?
O11 C1 C2 106.9(4) . . ?
O11 C1 H1A 106(2) . . ?
C2 C1 H1A 112(2) . . ?
O11 C1 H1B 112(3) . . ?
C2 C1 H1B 109(3) . . ?
H1A C1 H1B 111(4) . . ?
O21 C2 C1 107.3(4) . . ?
O21 C2 H2A 106(3) . . ?
C1 C2 H2A 109(3) . . ?
O21 C2 H2B 108(3) . . ?
C1 C2 H2B 112(4) . . ?
H2A C2 H2B 114(5) . . ?
Ir C3 H3A 110(3) . . ?
Ir C3 H3B 107(4) . . ?
H3A C3 H3B 105(5) . . ?
Ir C3 H3C 112(4) . . ?
H3A C3 H3C 112(5) . . ?
H3B C3 H3C 111(5) . . ?
O1 C11 C16 123.6(4) . . ?
O1 C11 C12 115.7(4) . . ?
C16 C11 C12 120.7(4) . . ?
N1 C12 C13 127.2(4) . . ?
N1 C12 C11 112.4(4) . . ?
C13 C12 C11 120.3(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 123(3) . . ?
C12 C13 H13 118(3) . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C18 123.1(4) . . ?
C15 C14 C18 118.3(4) . . ?
C16 C15 C14 124.7(5) . . ?
C16 C15 H15 118(3) . . ?
C14 C15 H15 117(3) . . ?
C15 C16 C11 116.2(4) . . ?
C15 C16 C17 122.9(4) . . ?
C11 C16 C17 121.0(4) . . ?
C173 C17 C172 109.5(5) . . ?
C173 C17 C16 110.3(5) . . ?
C172 C17 C16 109.4(5) . . ?
C173 C17 C171 108.1(6) . . ?
C172 C17 C171 108.1(6) . . ?
C16 C17 C171 111.4(4) . . ?
C183 C18 C182 108.5(4) . . ?
C183 C18 C14 112.6(4) . . ?
C182 C18 C14 110.2(4) . . ?
C183 C18 C181 109.0(4) . . ?
C182 C18 C181 107.8(4) . . ?
C14 C18 C181 108.5(4) . . ?
O2 C21 C26 123.0(4) . . ?
O2 C21 C22 116.0(4) . . ?
C26 C21 C22 120.9(4) . . ?
N2 C22 C21 112.8(4) . . ?
N2 C22 C23 126.6(4) . . ?
C21 C22 C23 120.7(4) . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 H23 124(3) . . ?
C22 C23 H23 117(3) . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 C28 121.7(4) . . ?
C25 C24 C28 119.3(4) . . ?
C26 C25 C24 123.9(5) . . ?
C26 C25 H25 115(3) . . ?
C24 C25 H25 121(3) . . ?
C25 C26 C21 116.4(4) . . ?
C25 C26 C27 122.9(4) . . ?
C21 C26 C27 120.7(4) . . ?
C273 C27 C272 110.1(4) . . ?
C273 C27 C26 110.4(4) . . ?
C272 C27 C26 109.7(4) . . ?
C273 C27 C271 108.7(5) . . ?
C272 C27 C271 107.2(4) . . ?
C26 C27 C271 110.7(4) . . ?
C285 C28 C24 109.4(5) . . ?
C282 C28 C24 110.6(5) . . ?
C285 C28 C284 112.3(7) . . ?
C24 C28 C284 112.9(5) . . ?
C282 C28 C281 111.3(6) . . ?
C24 C28 C281 113.1(5) . . ?
C285 C28 C286 110.8(7) . . ?
C24 C28 C286 107.9(5) . . ?
C284 C28 C286 103.2(6) . . ?
C282 C28 C283 110.5(7) . . ?
C24 C28 C283 107.8(5) . . ?
C281 C28 C283 103.2(6) . . ?
O10 C30 O11 121.6(4) . . ?
O10 C30 C31 123.5(4) . . ?
O11 C30 C31 114.9(4) . . ?
C36 C31 C32 118.9(4) . . ?
C36 C31 C30 114.4(4) . . ?
C32 C31 C30 126.7(4) . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 N1 118.6(4) . . ?
C31 C32 N1 122.2(4) . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 118(3) . . ?
C32 C33 H33 120(3) . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 122(3) . . ?
C33 C34 H34 118(3) . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 119(3) . . ?
C36 C35 H35 122(3) . . ?
C35 C36 C31 121.9(5) . . ?
C35 C36 H36 117(3) . . ?
C31 C36 H36 121(3) . . ?
O20 C40 O21 121.7(4) . . ?
O20 C40 C41 122.9(4) . . ?
O21 C40 C41 115.3(4) . . ?
C42 C41 C46 118.8(4) . . ?
C42 C41 C40 126.9(4) . . ?
C46 C41 C40 114.3(4) . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 N2 118.8(4) . . ?
C41 C42 N2 121.6(4) . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 H43 122(3) . . ?
C42 C43 H43 117(3) . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 122(3) . . ?
C45 C44 H44 117(3) . . ?
C46 C45 C44 119.3(5) . . ?
C46 C45 H45 127(4) . . ?
C44 C45 H45 114(3) . . ?
C45 C46 C41 121.3(5) . . ?
C45 C46 H46 121(3) . . ?
C41 C46 H46 118(3) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C28 C284 H28J 109.5 . . ?
C28 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
C28 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C28 C285 H28M 109.5 . . ?
C28 C285 H28N 109.5 . . ?
H28M C285 H28N 109.5 . . ?
C28 C285 H28O 109.5 . . ?
H28M C285 H28O 109.5 . . ?
H28N C285 H28O 109.5 . . ?
C28 C286 H28P 109.5 . . ?
C28 C286 H28Q 109.5 . . ?
H28P C286 H28Q 109.5 . . ?
C28 C286 H28R 109.5 . . ?
H28P C286 H28R 109.5 . . ?
H28Q C286 H28R 109.5 . . ?
Cl51 C51 Cl52 101.7(6) . . ?
Cl51 C51 H51A 111.4 . . ?
Cl52 C51 H51A 111.4 . . ?
Cl51 C51 H51B 111.4 . . ?
Cl52 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
Cl53 C52 Cl54 92.6(9) . . ?
Cl53 C52 H52A 113.2 . . ?
Cl54 C52 H52A 113.2 . . ?
Cl53 C52 H52B 113.2 . . ?
Cl54 C52 H52B 113.2 . . ?
H52A C52 H52B 110.5 . . ?
Cl62 C61 Cl61 111.1(5) . . ?
Cl62 C61 H61A 109.4 . . ?
Cl61 C61 H61A 109.4 . . ?
Cl62 C61 H61B 109.4 . . ?
Cl61 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
Cl63 C62 Cl64 106.0(8) . . ?
Cl63 C62 H62A 110.5 . . ?
Cl64 C62 H62A 110.5 . . ?
Cl63 C62 H62B 110.5 . . ?
Cl64 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.123

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_thermo
_database_code_depnum_ccdc_archive 'CCDC 2490708'
loop_
_audit_author_name
_audit_author_address
'Seth Brown'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
; 
 cis-β-κ5-(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenyl)imino)-
benzoate)(chloro)iridium acetone solvate
;
_chemical_name_common            cis-β-(Egan)IrCl
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Cl Ir N2 O6 , C3 H6 O'
_chemical_formula_sum            'C47 H58 Cl Ir N2 O7'
_chemical_formula_weight         990.60

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'
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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0999(3)
_cell_length_b                   14.1374(4)
_cell_length_c                   16.4491(5)
_cell_angle_alpha                99.418(2)
_cell_angle_beta                 94.139(2)
_cell_angle_gamma                100.769(2)
_cell_volume                     2263.41(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.7385
_cell_measurement_theta_max      73.980

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   0.5230
_exptl_transmission_factor_max   0.6367
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    6.661
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5230
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. 
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_crystal_recrystallization_method 
;
Crystals were grown by slow evaporation of acetone.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            107116
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         74.687
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9270
_reflns_number_gt                7832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.8494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9270
_refine_ls_number_parameters     755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ir Ir 0.42793(2) 0.74138(2) 0.36574(2) 0.01391(4) Uani 1 1 d . . . . .
Cl Cl 0.63326(7) 0.75558(6) 0.44842(5) 0.01951(16) Uani 1 1 d . . . . .
O1 O 0.4584(2) 0.63009(17) 0.28599(13) 0.0167(5) Uani 1 1 d . . . . .
N1 N 0.3453(2) 0.6401(2) 0.42413(16) 0.0150(6) Uani 1 1 d . . . . .
O2 O 0.5178(2) 0.82871(17) 0.29161(13) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.2687(2) 0.7436(2) 0.28931(16) 0.0164(6) Uani 1 1 d . . . . .
C1 C 0.3158(3) 0.9977(3) 0.5450(2) 0.0196(7) Uani 1 1 d . . . . .
H1B H 0.370(3) 1.005(2) 0.5003(19) 0.005(7) Uiso 1 1 d . . . . .
H1A H 0.349(3) 1.053(2) 0.592(2) 0.008(8) Uiso 1 1 d . . . . .
C2 C 0.1690(3) 0.9929(3) 0.5168(2) 0.0230(7) Uani 1 1 d . . . . .
H2A H 0.166(3) 1.047(3) 0.490(2) 0.015(9) Uiso 1 1 d . . . . .
H2B H 0.107(4) 1.000(3) 0.564(2) 0.028(10) Uiso 1 1 d . . . . .
O10 O 0.3821(2) 0.84895(17) 0.45368(14) 0.0166(5) Uani 1 1 d . . . . .
O11 O 0.3284(2) 0.90843(17) 0.57652(14) 0.0200(5) Uani 1 1 d . . . . .
O20 O 0.1935(2) 0.93869(18) 0.35275(15) 0.0264(5) Uani 1 1 d . . . . .
O21 O 0.1065(2) 0.89773(17) 0.46794(14) 0.0200(5) Uani 1 1 d . . . . .
C11 C 0.3728(3) 0.5486(2) 0.2953(2) 0.0174(7) Uani 1 1 d . . . . .
C12 C 0.3106(3) 0.5497(2) 0.37033(19) 0.0158(6) Uani 1 1 d . . . . .
C13 C 0.2197(3) 0.4678(3) 0.3842(2) 0.0197(7) Uani 1 1 d . . . . .
H13 H 0.178(4) 0.474(3) 0.434(3) 0.038(12) Uiso 1 1 d . . . . .
C14 C 0.1933(3) 0.3830(3) 0.3261(2) 0.0200(7) Uani 1 1 d . . . . .
C15 C 0.2586(3) 0.3821(3) 0.2521(2) 0.0202(7) Uani 1 1 d . . . . .
H15 H 0.241(4) 0.323(3) 0.211(2) 0.026(10) Uiso 1 1 d . . . . .
C16 C 0.3467(3) 0.4615(3) 0.23422(19) 0.0174(7) Uani 1 1 d . . . . .
C17 C 0.4065(3) 0.4606(3) 0.1505(2) 0.0197(7) Uani 1 1 d . . . . .
C18 C 0.0978(3) 0.2907(3) 0.3396(2) 0.0235(8) Uani 1 1 d . . . . .
C21 C 0.4459(3) 0.8085(2) 0.21874(19) 0.0152(6) Uani 1 1 d . . . . .
C22 C 0.3055(3) 0.7664(2) 0.21625(19) 0.0169(7) Uani 1 1 d . . . . .
C23 C 0.2165(3) 0.7549(3) 0.1428(2) 0.0189(7) Uani 1 1 d . . . . .
H23 H 0.126(4) 0.728(3) 0.143(2) 0.021(10) Uiso 1 1 d . . . . .
C24 C 0.2695(3) 0.7749(2) 0.0712(2) 0.0196(7) Uani 1 1 d . . . . .
C25 C 0.4119(3) 0.8110(3) 0.0746(2) 0.0194(7) Uani 1 1 d . . . . .
H25 H 0.442(3) 0.822(2) 0.026(2) 0.009(8) Uiso 1 1 d . . . . .
C26 C 0.5009(3) 0.8306(2) 0.1450(2) 0.0180(7) Uani 1 1 d . . . . .
C27 C 0.6530(3) 0.8722(3) 0.1462(2) 0.0209(7) Uani 1 1 d . . . . .
C28 C 0.1821(3) 0.7570(3) -0.0123(2) 0.0221(7) Uani 1 1 d . . . . .
C30 C 0.3583(3) 0.8356(3) 0.5244(2) 0.0179(7) Uani 1 1 d . . . . .
C31 C 0.3603(3) 0.7472(2) 0.55938(19) 0.0167(7) Uani 1 1 d . . . . .
C32 C 0.3553(3) 0.6529(2) 0.51045(19) 0.0158(7) Uani 1 1 d . . . . .
C33 C 0.3672(3) 0.5743(3) 0.5515(2) 0.0187(7) Uani 1 1 d . . . . .
H33 H 0.371(4) 0.516(3) 0.524(3) 0.033(11) Uiso 1 1 d . . . . .
C34 C 0.3807(3) 0.5877(3) 0.6371(2) 0.0228(7) Uani 1 1 d . . . . .
H34 H 0.386(4) 0.531(3) 0.662(3) 0.039(12) Uiso 1 1 d . . . . .
C35 C 0.3801(4) 0.6785(3) 0.6848(2) 0.0273(8) Uani 1 1 d . . . . .
H35 H 0.391(4) 0.690(3) 0.744(3) 0.037(12) Uiso 1 1 d . . . . .
C36 C 0.3711(3) 0.7564(3) 0.6465(2) 0.0235(8) Uani 1 1 d . . . . .
H36 H 0.372(4) 0.819(3) 0.676(3) 0.035(11) Uiso 1 1 d . . . . .
C40 C 0.1296(3) 0.8796(3) 0.3873(2) 0.0188(7) Uani 1 1 d . . . . .
C41 C 0.0621(3) 0.7768(2) 0.3499(2) 0.0172(7) Uani 1 1 d . . . . .
C42 C 0.1284(3) 0.7138(2) 0.30081(19) 0.0167(7) Uani 1 1 d . . . . .
C43 C 0.0610(3) 0.6193(3) 0.2658(2) 0.0220(7) Uani 1 1 d . . . . .
H43 H 0.104(4) 0.575(3) 0.236(2) 0.025(10) Uiso 1 1 d . . . . .
C44 C -0.0732(3) 0.5880(3) 0.2781(2) 0.0256(8) Uani 1 1 d . . . . .
H44 H -0.118(4) 0.528(3) 0.255(2) 0.025(10) Uiso 1 1 d . . . . .
C45 C -0.1399(3) 0.6504(3) 0.3262(2) 0.0249(8) Uani 1 1 d . . . . .
H45 H -0.235(4) 0.634(3) 0.333(2) 0.031(11) Uiso 1 1 d . . . . .
C46 C -0.0718(3) 0.7430(3) 0.3623(2) 0.0226(7) Uani 1 1 d . . . . .
H46 H -0.116(3) 0.789(3) 0.392(2) 0.020(9) Uiso 1 1 d . . . . .
C171 C 0.5613(3) 0.4956(3) 0.1621(2) 0.0221(7) Uani 1 1 d . . . . .
H17B H 0.599(4) 0.496(3) 0.108(3) 0.030(11) Uiso 1 1 d . . . . .
H17C H 0.588(4) 0.559(3) 0.193(2) 0.025(10) Uiso 1 1 d . . . . .
H17A H 0.613(3) 0.449(3) 0.185(2) 0.015(9) Uiso 1 1 d . . . . .
C172 C 0.3429(4) 0.5291(3) 0.1027(2) 0.0272(8) Uani 1 1 d . . . . .
H17F H 0.371(4) 0.594(3) 0.128(2) 0.030(11) Uiso 1 1 d . . . . .
H17E H 0.240(4) 0.507(3) 0.092(2) 0.020(9) Uiso 1 1 d . . . . .
H17D H 0.379(4) 0.525(3) 0.049(2) 0.025(10) Uiso 1 1 d . . . . .
C173 C 0.3752(4) 0.3577(3) 0.0972(2) 0.0252(8) Uani 1 1 d . . . . .
H17I H 0.277(4) 0.331(3) 0.085(3) 0.038(12) Uiso 1 1 d . . . . .
H17H H 0.407(4) 0.307(3) 0.128(3) 0.048(13) Uiso 1 1 d . . . . .
H17G H 0.420(4) 0.362(3) 0.048(3) 0.033(11) Uiso 1 1 d . . . . .
C181 C 0.0297(4) 0.3074(3) 0.4193(3) 0.0357(10) Uani 1 1 d . . . . .
H18C H 0.094(4) 0.329(3) 0.472(3) 0.031(11) Uiso 1 1 d . . . . .
H18B H -0.030(4) 0.244(3) 0.424(3) 0.037(11) Uiso 1 1 d . . . . .
H18A H -0.020(4) 0.358(3) 0.422(2) 0.025(11) Uiso 1 1 d . . . . .
C182 C 0.1804(4) 0.2104(3) 0.3450(3) 0.0335(9) Uani 1 1 d . . . . .
H18D H 0.225(4) 0.196(3) 0.292(3) 0.031(11) Uiso 1 1 d . . . . .
H18E H 0.118(5) 0.152(4) 0.353(3) 0.055(14) Uiso 1 1 d . . . . .
H18F H 0.246(4) 0.224(3) 0.391(3) 0.045(13) Uiso 1 1 d . . . . .
C183 C -0.0141(4) 0.2554(3) 0.2660(3) 0.0317(9) Uani 1 1 d . . . . .
H18I H -0.078(4) 0.196(3) 0.275(2) 0.034(11) Uiso 1 1 d . . . . .
H18H H 0.023(4) 0.237(3) 0.218(3) 0.035(12) Uiso 1 1 d . . . . .
H18G H -0.069(4) 0.305(3) 0.264(3) 0.036(12) Uiso 1 1 d . . . . .
C271 C 0.7350(4) 0.8009(3) 0.1768(3) 0.0300(9) Uani 1 1 d . . . . .
H27C H 0.838(4) 0.828(3) 0.178(3) 0.040(12) Uiso 1 1 d . . . . .
H27A H 0.718(4) 0.738(3) 0.141(3) 0.037(12) Uiso 1 1 d . . . . .
H27B H 0.711(4) 0.788(3) 0.229(3) 0.036(12) Uiso 1 1 d . . . . .
C272 C 0.6899(4) 0.9728(3) 0.2044(2) 0.0273(8) Uani 1 1 d . . . . .
H27F H 0.672(4) 0.967(3) 0.264(3) 0.031(11) Uiso 1 1 d . . . . .
H27E H 0.778(4) 0.997(3) 0.205(2) 0.017(9) Uiso 1 1 d . . . . .
H27D H 0.639(4) 1.021(3) 0.186(2) 0.031(11) Uiso 1 1 d . . . . .
C273 C 0.6913(4) 0.8858(3) 0.0598(2) 0.0269(8) Uani 1 1 d . . . . .
H27I H 0.674(4) 0.825(3) 0.019(3) 0.039(12) Uiso 1 1 d . . . . .
H27G H 0.790(4) 0.911(3) 0.066(2) 0.019(9) Uiso 1 1 d . . . . .
H27H H 0.637(3) 0.933(3) 0.038(2) 0.016(9) Uiso 1 1 d . . . . .
C281 C 0.0315(4) 0.7221(3) -0.0045(2) 0.0310(9) Uani 1 1 d . . . . .
H28C H -0.012(4) 0.713(3) -0.061(3) 0.047(13) Uiso 1 1 d . . . . .
H28B H -0.006(3) 0.768(3) 0.032(2) 0.020(9) Uiso 1 1 d . . . . .
H28A H 0.014(4) 0.651(3) 0.012(2) 0.025(10) Uiso 1 1 d . . . . .
C282 C 0.2296(4) 0.6784(3) -0.0722(2) 0.0333(9) Uani 1 1 d . . . . .
H28F H 0.331(4) 0.708(3) -0.081(2) 0.026(10) Uiso 1 1 d . . . . .
H28E H 0.171(4) 0.665(3) -0.130(2) 0.030(10) Uiso 1 1 d . . . . .
H28D H 0.215(4) 0.617(4) -0.054(3) 0.047(14) Uiso 1 1 d . . . . .
C283 C 0.1996(4) 0.8524(3) -0.0470(3) 0.0344(9) Uani 1 1 d . . . . .
H28I H 0.137(4) 0.845(3) -0.099(3) 0.048(13) Uiso 1 1 d . . . . .
H28H H 0.165(4) 0.898(3) -0.012(3) 0.040(13) Uiso 1 1 d . . . . .
H28G H 0.299(4) 0.879(3) -0.053(3) 0.041(12) Uiso 1 1 d . . . . .
O5 O 0.8056(3) 0.8615(2) -0.12047(19) 0.0494(8) Uani 1 1 d . . . . .
C51 C 0.6581(5) 0.9465(4) -0.1849(5) 0.0574(16) Uani 1 1 d . . . . .
H51C H 0.641(6) 0.998(5) -0.152(4) 0.10(2) Uiso 1 1 d . . . . .
H51A H 0.598(5) 0.889(4) -0.181(3) 0.050(14) Uiso 1 1 d . . . . .
H51B H 0.651(6) 0.959(4) -0.243(4) 0.08(2) Uiso 1 1 d . . . . .
C52 C 0.7937(4) 0.9311(3) -0.1523(2) 0.0311(9) Uani 1 1 d . . . . .
C53 C 0.9135(4) 1.0051(4) -0.1636(3) 0.0393(10) Uani 1 1 d . . . . .
H53A H 0.894(7) 1.068(5) -0.154(4) 0.12(3) Uiso 1 1 d . . . . .
H53B H 0.939(6) 1.003(5) -0.221(4) 0.10(2) Uiso 1 1 d . . . . .
H53C H 1.001(6) 0.998(5) -0.136(4) 0.10(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ir N1 1.946(3) . ?
Ir O1 1.963(2) . ?
Ir N2 1.977(3) . ?
Ir O2 2.017(2) . ?
Ir O10 2.064(2) . ?
Ir Cl 2.3534(7) . ?
O1 C11 1.343(4) . ?
N1 C32 1.396(4) . ?
N1 C12 1.399(4) . ?
O2 C21 1.316(4) . ?
N2 C22 1.354(4) . ?
N2 C42 1.436(4) . ?
C1 O11 1.464(4) . ?
C1 C2 1.507(5) . ?
C1 H1B 0.95(3) . ?
C1 H1A 0.99(3) . ?
C2 O21 1.453(4) . ?
C2 H2A 0.95(4) . ?
C2 H2B 1.03(4) . ?
O10 C30 1.242(4) . ?
O11 C30 1.323(4) . ?
O20 C40 1.202(4) . ?
O21 C40 1.354(4) . ?
C11 C12 1.424(4) . ?
C11 C16 1.424(4) . ?
C12 C13 1.398(5) . ?
C13 C14 1.375(5) . ?
C13 H13 0.94(4) . ?
C14 C15 1.424(5) . ?
C14 C18 1.530(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.96(4) . ?
C16 C17 1.543(4) . ?
C17 C173 1.535(5) . ?
C17 C171 1.537(5) . ?
C17 C172 1.541(5) . ?
C18 C181 1.529(5) . ?
C18 C182 1.538(6) . ?
C18 C183 1.545(5) . ?
C21 C26 1.426(4) . ?
C21 C22 1.426(4) . ?
C22 C23 1.421(4) . ?
C23 C24 1.378(5) . ?
C23 H23 0.92(4) . ?
C24 C25 1.427(5) . ?
C24 C28 1.536(4) . ?
C25 C26 1.370(5) . ?
C25 H25 0.89(3) . ?
C26 C27 1.537(4) . ?
C27 C273 1.532(5) . ?
C27 C271 1.541(5) . ?
C27 C272 1.543(5) . ?
C28 C281 1.530(5) . ?
C28 C282 1.531(5) . ?
C28 C283 1.534(5) . ?
C30 C31 1.462(5) . ?
C31 C36 1.411(5) . ?
C31 C32 1.430(4) . ?
C32 C33 1.411(5) . ?
C33 C34 1.383(5) . ?
C33 H33 0.89(4) . ?
C34 C35 1.391(5) . ?
C34 H34 0.97(5) . ?
C35 C36 1.370(5) . ?
C35 H35 0.96(4) . ?
C36 H36 0.93(4) . ?
C40 C41 1.495(4) . ?
C41 C46 1.389(5) . ?
C41 C42 1.399(4) . ?
C42 C43 1.389(5) . ?
C43 C44 1.385(5) . ?
C43 H43 0.93(4) . ?
C44 C45 1.389(5) . ?
C44 H44 0.89(4) . ?
C45 C46 1.374(5) . ?
C45 H45 0.96(4) . ?
C46 H46 0.95(4) . ?
C171 H17B 0.99(4) . ?
C171 H17C 0.94(4) . ?
C171 H17A 1.02(4) . ?
C172 H17F 0.93(4) . ?
C172 H17E 1.02(3) . ?
C172 H17D 0.98(4) . ?
C173 H17I 0.98(4) . ?
C173 H17H 1.02(5) . ?
C173 H17G 0.96(4) . ?
C181 H18C 1.01(4) . ?
C181 H18B 1.00(4) . ?
C181 H18A 0.95(4) . ?
C182 H18D 1.03(4) . ?
C182 H18E 0.97(5) . ?
C182 H18F 0.93(5) . ?
C183 H18I 1.00(4) . ?
C183 H18H 0.92(4) . ?
C183 H18G 0.98(4) . ?
C271 H27C 1.04(4) . ?
C271 H27A 0.96(4) . ?
C271 H27B 0.94(4) . ?
C272 H27F 1.03(4) . ?
C272 H27E 0.89(4) . ?
C272 H27D 1.00(4) . ?
C273 H27I 0.98(4) . ?
C273 H27G 0.99(3) . ?
C273 H27H 1.03(4) . ?
C281 H28C 0.97(5) . ?
C281 H28B 0.95(4) . ?
C281 H28A 1.07(4) . ?
C282 H28F 1.06(4) . ?
C282 H28E 1.05(4) . ?
C282 H28D 0.96(5) . ?
C283 H28I 1.00(5) . ?
C283 H28H 0.92(4) . ?
C283 H28G 1.03(4) . ?
O5 C52 1.209(5) . ?
C51 C52 1.501(7) . ?
C51 H51C 0.89(7) . ?
C51 H51A 0.93(5) . ?
C51 H51B 1.00(6) . ?
C52 C53 1.488(6) . ?
C53 H53A 0.94(8) . ?
C53 H53B 1.00(6) . ?
C53 H53C 0.99(7) . ?

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 Ir O1 83.80(10) . . ?
N1 Ir N2 98.96(11) . . ?
O1 Ir N2 87.21(10) . . ?
N1 Ir O2 170.95(10) . . ?
O1 Ir O2 87.15(9) . . ?
N2 Ir O2 80.21(10) . . ?
N1 Ir O10 91.00(10) . . ?
O1 Ir O10 174.52(10) . . ?
N2 Ir O10 91.91(10) . . ?
O2 Ir O10 98.03(9) . . ?
N1 Ir Cl 88.75(8) . . ?
O1 Ir Cl 93.77(6) . . ?
N2 Ir Cl 172.30(8) . . ?
O2 Ir Cl 92.20(6) . . ?
O10 Ir Cl 87.82(6) . . ?
C11 O1 Ir 109.14(18) . . ?
C32 N1 C12 125.1(3) . . ?
C32 N1 Ir 122.5(2) . . ?
C12 N1 Ir 110.3(2) . . ?
C21 O2 Ir 109.05(19) . . ?
C22 N2 C42 120.8(3) . . ?
C22 N2 Ir 111.5(2) . . ?
C42 N2 Ir 127.2(2) . . ?
O11 C1 C2 109.1(3) . . ?
O11 C1 H1B 110.2(19) . . ?
C2 C1 H1B 110.6(18) . . ?
O11 C1 H1A 106(2) . . ?
C2 C1 H1A 110.6(18) . . ?
H1B C1 H1A 110(3) . . ?
O21 C2 C1 111.5(3) . . ?
O21 C2 H2A 116(2) . . ?
C1 C2 H2A 107(2) . . ?
O21 C2 H2B 103(2) . . ?
C1 C2 H2B 115(2) . . ?
H2A C2 H2B 105(3) . . ?
C30 O10 Ir 122.6(2) . . ?
C30 O11 C1 117.6(3) . . ?
C40 O21 C2 117.8(3) . . ?
O1 C11 C12 118.0(3) . . ?
O1 C11 C16 122.1(3) . . ?
C12 C11 C16 119.9(3) . . ?
C13 C12 N1 125.4(3) . . ?
C13 C12 C11 121.2(3) . . ?
N1 C12 C11 113.4(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 123(3) . . ?
C12 C13 H13 117(3) . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 C18 121.7(3) . . ?
C15 C14 C18 119.9(3) . . ?
C16 C15 C14 124.2(3) . . ?
C16 C15 H15 117(2) . . ?
C14 C15 H15 119(2) . . ?
C15 C16 C11 116.4(3) . . ?
C15 C16 C17 122.9(3) . . ?
C11 C16 C17 120.6(3) . . ?
C173 C17 C171 107.5(3) . . ?
C173 C17 C172 108.2(3) . . ?
C171 C17 C172 109.0(3) . . ?
C173 C17 C16 111.7(3) . . ?
C171 C17 C16 111.8(3) . . ?
C172 C17 C16 108.6(3) . . ?
C181 C18 C14 112.5(3) . . ?
C181 C18 C182 108.3(3) . . ?
C14 C18 C182 108.6(3) . . ?
C181 C18 C183 108.3(3) . . ?
C14 C18 C183 109.8(3) . . ?
C182 C18 C183 109.3(3) . . ?
O2 C21 C26 123.0(3) . . ?
O2 C21 C22 116.9(3) . . ?
C26 C21 C22 120.0(3) . . ?
N2 C22 C23 125.4(3) . . ?
N2 C22 C21 113.9(3) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 122(2) . . ?
C22 C23 H23 119(2) . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 C28 122.6(3) . . ?
C25 C24 C28 118.9(3) . . ?
C26 C25 C24 124.8(3) . . ?
C26 C25 H25 120(2) . . ?
C24 C25 H25 115(2) . . ?
C25 C26 C21 116.5(3) . . ?
C25 C26 C27 123.0(3) . . ?
C21 C26 C27 120.5(3) . . ?
C273 C27 C26 111.8(3) . . ?
C273 C27 C271 107.9(3) . . ?
C26 C27 C271 109.4(3) . . ?
C273 C27 C272 108.4(3) . . ?
C26 C27 C272 109.1(3) . . ?
C271 C27 C272 110.3(3) . . ?
C281 C28 C282 108.7(3) . . ?
C281 C28 C283 108.5(3) . . ?
C282 C28 C283 109.7(3) . . ?
C281 C28 C24 112.2(3) . . ?
C282 C28 C24 108.5(3) . . ?
C283 C28 C24 109.3(3) . . ?
O10 C30 O11 118.4(3) . . ?
O10 C30 C31 127.6(3) . . ?
O11 C30 C31 114.0(3) . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 C30 117.7(3) . . ?
C32 C31 C30 123.7(3) . . ?
N1 C32 C33 120.8(3) . . ?
N1 C32 C31 120.7(3) . . ?
C33 C32 C31 118.4(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 117(3) . . ?
C32 C33 H33 122(3) . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 117(3) . . ?
C35 C34 H34 122(2) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 118(3) . . ?
C34 C35 H35 122(3) . . ?
C35 C36 C31 121.8(3) . . ?
C35 C36 H36 122(3) . . ?
C31 C36 H36 116(3) . . ?
O20 C40 O21 124.2(3) . . ?
O20 C40 C41 126.7(3) . . ?
O21 C40 C41 109.2(3) . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 C40 119.2(3) . . ?
C42 C41 C40 122.1(3) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 N2 118.9(3) . . ?
C41 C42 N2 120.8(3) . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 118(2) . . ?
C42 C43 H43 122(2) . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120(2) . . ?
C45 C44 H44 120(2) . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 117(2) . . ?
C44 C45 H45 123(2) . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 H46 122(2) . . ?
C41 C46 H46 117(2) . . ?
C17 C171 H17B 112(2) . . ?
C17 C171 H17C 112(2) . . ?
H17B C171 H17C 107(3) . . ?
C17 C171 H17A 114.8(19) . . ?
H17B C171 H17A 99(3) . . ?
H17C C171 H17A 111(3) . . ?
C17 C172 H17F 112(3) . . ?
C17 C172 H17E 111(2) . . ?
H17F C172 H17E 113(3) . . ?
C17 C172 H17D 107(2) . . ?
H17F C172 H17D 105(3) . . ?
H17E C172 H17D 108(3) . . ?
C17 C173 H17I 113(2) . . ?
C17 C173 H17H 112(2) . . ?
H17I C173 H17H 102(3) . . ?
C17 C173 H17G 107(2) . . ?
H17I C173 H17G 112(3) . . ?
H17H C173 H17G 110(3) . . ?
C18 C181 H18C 115(2) . . ?
C18 C181 H18B 108(2) . . ?
H18C C181 H18B 107(3) . . ?
C18 C181 H18A 114(2) . . ?
H18C C181 H18A 102(3) . . ?
H18B C181 H18A 111(3) . . ?
C18 C182 H18D 110(2) . . ?
C18 C182 H18E 107(3) . . ?
H18D C182 H18E 110(4) . . ?
C18 C182 H18F 115(3) . . ?
H18D C182 H18F 110(3) . . ?
H18E C182 H18F 104(4) . . ?
C18 C183 H18I 110(2) . . ?
C18 C183 H18H 110(3) . . ?
H18I C183 H18H 106(3) . . ?
C18 C183 H18G 109(2) . . ?
H18I C183 H18G 105(3) . . ?
H18H C183 H18G 116(4) . . ?
C27 C271 H27C 110(2) . . ?
C27 C271 H27A 113(3) . . ?
H27C C271 H27A 105(3) . . ?
C27 C271 H27B 111(3) . . ?
H27C C271 H27B 112(3) . . ?
H27A C271 H27B 105(4) . . ?
C27 C272 H27F 112(2) . . ?
C27 C272 H27E 110(2) . . ?
H27F C272 H27E 107(3) . . ?
C27 C272 H27D 112(2) . . ?
H27F C272 H27D 109(3) . . ?
H27E C272 H27D 108(3) . . ?
C27 C273 H27I 114(3) . . ?
C27 C273 H27G 106(2) . . ?
H27I C273 H27G 107(3) . . ?
C27 C273 H27H 109.3(19) . . ?
H27I C273 H27H 108(3) . . ?
H27G C273 H27H 112(3) . . ?
C28 C281 H28C 104(3) . . ?
C28 C281 H28B 114(2) . . ?
H28C C281 H28B 110(3) . . ?
C28 C281 H28A 110(2) . . ?
H28C C281 H28A 105(3) . . ?
H28B C281 H28A 112(3) . . ?
C28 C282 H28F 107(2) . . ?
C28 C282 H28E 110(2) . . ?
H28F C282 H28E 108(3) . . ?
C28 C282 H28D 111(3) . . ?
H28F C282 H28D 116(3) . . ?
H28E C282 H28D 105(3) . . ?
C28 C283 H28I 111(3) . . ?
C28 C283 H28H 109(3) . . ?
H28I C283 H28H 100(4) . . ?
C28 C283 H28G 111(3) . . ?
H28I C283 H28G 114(3) . . ?
H28H C283 H28G 111(4) . . ?
C52 C51 H51C 107(4) . . ?
C52 C51 H51A 104(3) . . ?
H51C C51 H51A 112(5) . . ?
C52 C51 H51B 115(3) . . ?
H51C C51 H51B 107(6) . . ?
H51A C51 H51B 111(4) . . ?
O5 C52 C53 121.7(4) . . ?
O5 C52 C51 122.1(4) . . ?
C53 C52 C51 116.2(4) . . ?
C52 C53 H53A 110(4) . . ?
C52 C53 H53B 116(4) . . ?
H53A C53 H53B 100(5) . . ?
C52 C53 H53C 115(4) . . ?
H53A C53 H53C 115(5) . . ?
H53B C53 H53C 99(5) . . ?

_refine_diff_density_max         0.592
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dimer
_database_code_depnum_ccdc_archive 'CCDC 2490709'
loop_
_audit_author_name
_audit_author_address
'Seth Brown'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'(A,C)-Bis(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenylimino)-benzoate)diiridium benzene solvate'
_chemical_name_common            '(A,C)-(Egan)2Ir2 . C6H6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H104 Ir2 N4 O12, C6 H6'
_chemical_formula_sum            'C94 H110 Ir2 N4 O12'
_chemical_formula_weight         1872.25

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'
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'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   13.9570(10)
_cell_length_b                   13.9570(10)
_cell_length_c                   21.620(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4211.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9696
_cell_measurement_theta_min      3.7715
_cell_measurement_theta_max      74.2235

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   0.462
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    6.537
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.745
_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_recrystallization_method 
'Crystals were obtained by vapor diffusion of CH3OH into a C6H6 solution of thecompound under ambient conditions.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_probe          X-ray
_diffrn_source                   micro-focus
_diffrn_source_type              'Incoatec Diamond'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.2
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_reflns_number            98544
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.769
_diffrn_reflns_theta_max         74.712
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4317
_reflns_number_gt                3754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  
'FinalCIF (Kratzert, 2023)/CIFTAB (Sheldrick, 2008)'

_refine_special_details          
;
 A ring with a small amount of electron density around one of the -4 sites 
was observed in difference Fourier maps after the main compound had been 
refined.  This was modeled as a disordered C6H6 molecule with its occupancy 
fixed at 0.25.  All the carbon atoms in the lattice benzene were constrained 
to have the same thermal parameters, and the benzene was restrained to have 
C-C distances of 1.39 A and to be planar using the DFIX and FLAT commands, with 
su's of 0.02.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+2.8275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1549 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.008(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4317
_refine_ls_number_parameters     264
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.05917(2) 0.02212(7) Uani 1 2 d S T P . .
O1 O 0.36229(19) 0.46691(18) 0.07137(12) 0.0260(6) Uani 1 1 d . . . . .
N1 N 0.5151(2) 0.3673(2) 0.08369(13) 0.0253(7) Uani 1 1 d . . . . .
O10 O 0.5347(3) 0.2618(3) 0.25529(15) 0.0605(11) Uani 1 1 d . . . . .
O11 O 0.5391(2) 0.4098(2) 0.21610(13) 0.0382(7) Uani 1 1 d . . . . .
C1 C 0.4912(5) 0.4471(3) 0.26994(19) 0.0452(12) Uani 1 1 d . . . . .
H1A H 0.5175 0.4177 0.3080 0.054 Uiso 1 1 calc R U . . .
H1B H 0.4217 0.4335 0.2679 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3473(3) 0.3772(3) 0.08963(19) 0.0277(9) Uani 1 1 d . . . . .
C12 C 0.4300(3) 0.3193(3) 0.09694(18) 0.0258(8) Uani 1 1 d . . . . .
C13 C 0.4214(3) 0.2236(3) 0.11361(18) 0.0309(9) Uani 1 1 d . . . . .
H13 H 0.4770 0.1849 0.1176 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3310(3) 0.1844(3) 0.1245(2) 0.0363(10) Uani 1 1 d . . . . .
C15 C 0.2509(4) 0.2440(4) 0.1179(3) 0.0368(14) Uani 1 1 d . . . . .
H15 H 0.1895 0.2172 0.1256 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2556(3) 0.3399(3) 0.10061(18) 0.0300(8) Uani 1 1 d . . . . .
C17 C 0.1651(3) 0.4040(3) 0.0966(2) 0.0352(9) Uani 1 1 d . . . . .
C18 C 0.3224(4) 0.0784(3) 0.1429(2) 0.0477(12) Uani 1 1 d . . . . .
C30 C 0.5588(3) 0.3158(3) 0.2154(2) 0.0387(10) Uani 1 1 d . . . . .
C31 C 0.6228(3) 0.2939(3) 0.16168(19) 0.0339(9) Uani 1 1 d . . . . .
C32 C 0.6051(3) 0.3261(3) 0.1015(2) 0.0281(9) Uani 1 1 d . . . . .
C33 C 0.6771(3) 0.3187(3) 0.0576(2) 0.0339(9) Uani 1 1 d . . . . .
H33 H 0.6665 0.3418 0.0168 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7649(3) 0.2774(3) 0.0728(3) 0.0441(11) Uani 1 1 d . . . . .
H34 H 0.8141 0.2731 0.0426 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7805(5) 0.2428(4) 0.1320(3) 0.0479(14) Uani 1 1 d . . . . .
H35 H 0.8402 0.2141 0.1423 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7086(4) 0.2500(3) 0.1765(3) 0.0451(11) Uani 1 1 d . . . . .
H36 H 0.7185 0.2249 0.2169 0.054 Uiso 1 1 calc R U . . .
C171 C 0.0739(3) 0.3482(4) 0.1061(3) 0.0517(13) Uani 1 1 d . . . . .
H17A H 0.0678 0.2997 0.0736 0.077 Uiso 1 1 calc R U . . .
H17B H 0.0190 0.3919 0.1044 0.077 Uiso 1 1 calc R U . . .
H17C H 0.0757 0.3167 0.1466 0.077 Uiso 1 1 calc R U . . .
C172 C 0.1573(3) 0.4527(3) 0.03342(19) 0.0343(9) Uani 1 1 d . . . . .
H17D H 0.2156 0.4898 0.0254 0.051 Uiso 1 1 calc R U . . .
H17E H 0.1018 0.4956 0.0331 0.051 Uiso 1 1 calc R U . . .
H17F H 0.1496 0.4039 0.0012 0.051 Uiso 1 1 calc R U . . .
C173 C 0.1731(3) 0.4793(3) 0.1477(2) 0.0460(13) Uani 1 1 d . . . . .
H17G H 0.2323 0.5161 0.1422 0.069 Uiso 1 1 calc R U . . .
H17H H 0.1741 0.4475 0.1881 0.069 Uiso 1 1 calc R U . . .
H17I H 0.1179 0.5227 0.1456 0.069 Uiso 1 1 calc R U . . .
C181 C 0.3880(6) 0.0588(4) 0.1984(3) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.4541 0.0758 0.1877 0.126 Uiso 1 1 calc R U . . .
H18B H 0.3849 -0.0093 0.2092 0.126 Uiso 1 1 calc R U . . .
H18C H 0.3670 0.0974 0.2338 0.126 Uiso 1 1 calc R U . . .
C182 C 0.3535(4) 0.0169(3) 0.0882(3) 0.0614(15) Uani 1 1 d . . . . .
H18D H 0.4185 0.0351 0.0756 0.092 Uiso 1 1 calc R U . . .
H18E H 0.3093 0.0270 0.0536 0.092 Uiso 1 1 calc R U . . .
H18F H 0.3527 -0.0508 0.1002 0.092 Uiso 1 1 calc R U . . .
C183 C 0.2242(4) 0.0515(4) 0.1633(4) 0.083(3) Uani 1 1 d . . . . .
H18G H 0.2054 0.0913 0.1986 0.124 Uiso 1 1 calc R U . . .
H18H H 0.2234 -0.0161 0.1755 0.124 Uiso 1 1 calc R U . . .
H18I H 0.1790 0.0616 0.1292 0.124 Uiso 1 1 calc R U . . .
C41 C 0.063(2) 0.048(3) 0.0372(16) 0.095(6) Uani 0.25 1 d D . P A -1
H41 H 0.1157 0.0854 0.0522 0.114 Uiso 0.25 1 calc R U P A -1
C42 C -0.016(2) 0.105(3) 0.0281(16) 0.095(6) Uani 0.25 1 d D . P A -1
H42 H -0.0176 0.1721 0.0359 0.114 Uiso 0.25 1 calc R U P A -1
C43 C -0.092(3) 0.052(3) 0.0061(16) 0.095(6) Uani 0.25 1 d D . P A -1
H43 H -0.1514 0.0834 -0.0022 0.114 Uiso 0.25 1 calc R U P A -1
C44 C -0.084(3) -0.048(3) -0.004(2) 0.095(6) Uani 0.25 1 d D . P A -1
H44 H -0.1354 -0.0857 -0.0193 0.114 Uiso 0.25 1 calc R U P A -1
C45 C 0.007(3) -0.087(3) 0.0095(19) 0.095(6) Uani 0.25 1 d D . P A -1
H45 H 0.0114 -0.1540 0.0025 0.114 Uiso 0.25 1 calc R U P A -1
C46 C 0.089(2) -0.047(2) 0.0309(13) 0.095(6) Uani 0.25 1 d D . P A -1
H46 H 0.1492 -0.0765 0.0394 0.114 Uiso 0.25 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.938(3) 2_665 ?
Ir1 N1 1.938(3) . ?
Ir1 O1 1.994(3) . ?
Ir1 O1 1.994(3) 2_665 ?
Ir1 Ir1 2.5584(4) 3_565 ?
O1 C11 1.329(5) . ?
N1 C12 1.394(5) . ?
N1 C32 1.434(5) . ?
O10 C30 1.194(5) . ?
O11 C30 1.340(5) . ?
O11 C1 1.440(6) . ?
C1 C1 1.496(10) 2_665 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C16 1.402(6) . ?
C11 C12 1.418(5) . ?
C12 C13 1.388(6) . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(6) . ?
C14 C18 1.537(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.550(5) . ?
C17 C171 1.506(6) . ?
C17 C173 1.530(6) . ?
C17 C172 1.530(5) . ?
C18 C183 1.488(7) . ?
C18 C182 1.524(7) . ?
C18 C181 1.535(9) . ?
C30 C31 1.497(6) . ?
C31 C36 1.382(6) . ?
C31 C32 1.400(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.394(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C41 C42 1.37(2) . ?
C41 C46 1.39(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.38(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.42(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.41(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.36(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

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 N1 148.24(17) 2_665 . ?
N1 Ir1 O1 94.60(12) 2_665 . ?
N1 Ir1 O1 81.23(13) . . ?
N1 Ir1 O1 81.22(13) 2_665 2_665 ?
N1 Ir1 O1 94.60(12) . 2_665 ?
O1 Ir1 O1 164.79(16) . 2_665 ?
N1 Ir1 Ir1 105.88(8) 2_665 3_565 ?
N1 Ir1 Ir1 105.88(8) . 3_565 ?
O1 Ir1 Ir1 97.60(8) . 3_565 ?
O1 Ir1 Ir1 97.60(8) 2_665 3_565 ?
C11 O1 Ir1 114.1(2) . . ?
C12 N1 C32 119.9(3) . . ?
C12 N1 Ir1 115.0(3) . . ?
C32 N1 Ir1 123.5(3) . . ?
C30 O11 C1 117.3(4) . . ?
O11 C1 C1 106.3(4) . 2_665 ?
O11 C1 H1A 110.5 . . ?
C1 C1 H1A 110.5 2_665 . ?
O11 C1 H1B 110.5 . . ?
C1 C1 H1B 110.5 2_665 . ?
H1A C1 H1B 108.7 . . ?
O1 C11 C16 122.9(4) . . ?
O1 C11 C12 116.3(4) . . ?
C16 C11 C12 120.8(4) . . ?
C13 C12 N1 126.2(4) . . ?
C13 C12 C11 120.5(4) . . ?
N1 C12 C11 113.3(3) . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.1(4) . . ?
C13 C14 C18 119.5(4) . . ?
C15 C14 C18 122.4(4) . . ?
C16 C15 C14 124.1(5) . . ?
C16 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C15 C16 C11 116.5(4) . . ?
C15 C16 C17 122.1(4) . . ?
C11 C16 C17 121.4(4) . . ?
C171 C17 C173 108.6(4) . . ?
C171 C17 C172 107.0(4) . . ?
C173 C17 C172 110.2(4) . . ?
C171 C17 C16 112.5(4) . . ?
C173 C17 C16 107.3(4) . . ?
C172 C17 C16 111.3(3) . . ?
C183 C18 C182 110.5(5) . . ?
C183 C18 C181 105.9(5) . . ?
C182 C18 C181 109.7(5) . . ?
C183 C18 C14 113.1(4) . . ?
C182 C18 C14 108.6(4) . . ?
C181 C18 C14 109.1(5) . . ?
O10 C30 O11 123.5(4) . . ?
O10 C30 C31 126.8(4) . . ?
O11 C30 C31 109.4(4) . . ?
C36 C31 C32 120.7(4) . . ?
C36 C31 C30 115.3(4) . . ?
C32 C31 C30 123.4(4) . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 N1 118.8(4) . . ?
C31 C32 N1 122.2(4) . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.7(5) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C42 C41 C46 139(4) . . ?
C42 C41 H41 110.7 . . ?
C46 C41 H41 110.7 . . ?
C41 C42 C43 111(3) . . ?
C41 C42 H42 124.3 . . ?
C43 C42 H42 124.3 . . ?
C42 C43 C44 121(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 115(4) . . ?
C45 C44 H44 122.5 . . ?
C43 C44 H44 122.5 . . ?
C46 C45 C44 132(4) . . ?
C46 C45 H45 113.9 . . ?
C44 C45 H45 113.9 . . ?
C45 C46 C41 102(4) . . ?
C45 C46 H46 129.0 . . ?
C41 C46 H46 129.0 . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eganiranion
_database_code_depnum_ccdc_archive 'CCDC 2490711'
loop_
_audit_author_name
_audit_author_address
'Seth Brown'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_eganiranion         
;
PROBLEM: Short Intra H...H Contact H71A ..H73B . 1.64 Ang.
RESPONSE: The conformation of this lattice tetrahydrofuran 
creates an axial-axial interaction between these hydrogens.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;
 Cobaltocenium (1,2-ethanediylbis-(2-(3,5-di-tert-butyl-2-oxy)phenyl-
imino)benzoate)iridate semiquin-tetrahydrofuran solvate
;
_chemical_name_common            '[Cp2Co][(Egan)Ir] . 2.5 THF'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C10 H10 Co 1+, C44 H52 Ir N2 O6 1-, 2.5(C4 H8 O)'
_chemical_formula_sum            'C64 H82 Co Ir N2 O8.50'
_chemical_formula_weight         1266.44

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'
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'
Co Co -2.3653 3.6143 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.6380(19)
_cell_length_b                   19.1554(16)
_cell_length_c                   27.048(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11729.1(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      3.016
_cell_measurement_theta_max      74.3505

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             5216
_exptl_transmission_factor_min   0.4999
_exptl_transmission_factor_max   0.5912
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    6.994
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_T_max  0.5912
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. 
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_recrystallization_method 
;
Crystals were grown by liquid diffusion of cyclohexane into 
a solution of the compound dissolved in THF at room temperature
in an inert atmosphere glovebox.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_probe          X-ray
_diffrn_source                   micro-focus
_diffrn_source_type              'Incoatec Diamond'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.2
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_reflns_number            566465
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         74.838
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11980
_reflns_number_gt                10475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  
'FinalCIF (Kratzert, 2023)/CIFTAB (Sheldrick, 2008)'

_refine_special_details          
;
 Two of the solvent tetrahydrofuran molecules (containing O7 and O8) 
refined with large displacement parameters.  The molecule containing 
O7 was refined with C-O distances restrained to 1.43 A and with C-C 
distances restrained to 1.52 A, each with an esd of 0.01 A.  The 
hydrogen atoms on these two THF molecules were placed in calculated 
positions and given thermal parameters that were 1.2x the equivalent 
isotropic thermal parameters of the carbon atoms to which they were 
attached.  All other hydrgogen atoms were found on difference maps and 
refined isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+7.8196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11980
_refine_ls_number_parameters     970
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ir Ir 0.30418(2) 0.36654(2) 0.47455(2) 0.01762(4) Uani 1 1 d . . . . .
Co Co 0.28098(2) 0.08755(2) 0.50203(2) 0.02351(8) Uani 1 1 d . . . . .
O1 O 0.34197(7) 0.41617(8) 0.41708(5) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.26865(7) 0.32989(8) 0.53790(6) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.23595(8) 0.37574(9) 0.43143(7) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.37545(8) 0.34028(9) 0.50917(6) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.31518(12) 0.26794(14) 0.32174(9) 0.0297(5) Uani 1 1 d . . . . .
H1A H 0.3207(15) 0.3118(19) 0.3086(13) 0.030(8) Uiso 1 1 d . . . . .
H1B H 0.2991(16) 0.2383(18) 0.2971(14) 0.032(8) Uiso 1 1 d . . . . .
C2 C 0.37159(12) 0.23630(14) 0.34068(9) 0.0302(5) Uani 1 1 d . . . . .
H2A H 0.4010(18) 0.2279(19) 0.3162(15) 0.041(9) Uiso 1 1 d . . . . .
H2B H 0.3635(15) 0.1937(18) 0.3597(13) 0.030(8) Uiso 1 1 d . . . . .
O10 O 0.19767(9) 0.26443(13) 0.30839(7) 0.0419(5) Uani 1 1 d . . . . .
O11 O 0.27365(7) 0.27228(8) 0.36200(6) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.30395(9) 0.43815(11) 0.38315(8) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.24494(10) 0.41538(10) 0.38836(7) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.20100(10) 0.43342(11) 0.35439(8) 0.0221(4) Uani 1 1 d . . . . .
H13 H 0.1641(15) 0.4162(15) 0.3600(11) 0.022(6) Uiso 1 1 d . . . . .
C14 C 0.21524(11) 0.47590(11) 0.31444(8) 0.0231(4) Uani 1 1 d . . . . .
C15 C 0.27390(11) 0.49979(12) 0.31028(8) 0.0243(4) Uani 1 1 d . . . . .
H15 H 0.2831(15) 0.5303(17) 0.2832(13) 0.029(7) Uiso 1 1 d . . . . .
C16 C 0.31915(10) 0.48252(11) 0.34298(8) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.38286(10) 0.50771(12) 0.33457(8) 0.0238(4) Uani 1 1 d . . . . .
C18 C 0.16985(11) 0.49675(12) 0.27479(8) 0.0264(5) Uani 1 1 d . . . . .
O20 O 0.39412(9) 0.21823(10) 0.43867(7) 0.0342(4) Uani 1 1 d . . . . .
O21 O 0.40399(8) 0.28574(9) 0.37069(6) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.30822(10) 0.30480(11) 0.56988(8) 0.0224(4) Uani 1 1 d . . . . .
C22 C 0.36813(10) 0.30643(11) 0.55446(8) 0.0223(4) Uani 1 1 d . . . . .
C23 C 0.41284(11) 0.27763(12) 0.58349(9) 0.0252(4) Uani 1 1 d . . . . .
H23 H 0.4470(17) 0.2772(17) 0.5717(13) 0.030(8) Uiso 1 1 d . . . . .
C24 C 0.39910(11) 0.25008(13) 0.62983(9) 0.0295(5) Uani 1 1 d . . . . .
C25 C 0.34021(12) 0.25270(13) 0.64571(9) 0.0292(5) Uani 1 1 d . . . . .
H25 H 0.3313(15) 0.2352(17) 0.6768(14) 0.031(8) Uiso 1 1 d . . . . .
C26 C 0.29370(11) 0.27921(12) 0.61730(8) 0.0249(4) Uani 1 1 d . . . . .
C27 C 0.23048(11) 0.28284(13) 0.63781(8) 0.0285(5) Uani 1 1 d . . . . .
C28 C 0.44903(13) 0.22075(16) 0.66222(10) 0.0392(6) Uani 1 1 d . . . . .
C30 C 0.21593(11) 0.27292(12) 0.34995(9) 0.0267(4) Uani 1 1 d . . . . .
C31 C 0.17733(10) 0.28075(12) 0.39444(8) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.18789(9) 0.32875(11) 0.43294(8) 0.0215(4) Uani 1 1 d . . . . .
C33 C 0.15126(11) 0.32702(13) 0.47464(9) 0.0260(4) Uani 1 1 d . . . . .
H33 H 0.1602(16) 0.3561(18) 0.5001(13) 0.032(8) Uiso 1 1 d . . . . .
C34 C 0.10534(11) 0.27886(14) 0.47797(10) 0.0318(5) Uani 1 1 d . . . . .
H34 H 0.0817(14) 0.2811(15) 0.5063(12) 0.023(7) Uiso 1 1 d . . . . .
C35 C 0.09470(11) 0.23253(14) 0.43951(11) 0.0336(5) Uani 1 1 d . . . . .
H35 H 0.0629(16) 0.2008(18) 0.4413(13) 0.032(8) Uiso 1 1 d . . . . .
C36 C 0.12989(11) 0.23402(13) 0.39791(10) 0.0300(5) Uani 1 1 d . . . . .
H36 H 0.1225(15) 0.2013(18) 0.3686(13) 0.033(8) Uiso 1 1 d . . . . .
C40 C 0.41169(10) 0.27064(12) 0.41891(8) 0.0253(4) Uani 1 1 d . . . . .
C41 C 0.44915(10) 0.32429(11) 0.44393(8) 0.0227(4) Uani 1 1 d . . . . .
C42 C 0.43292(10) 0.35225(11) 0.48994(8) 0.0214(4) Uani 1 1 d . . . . .
C43 C 0.47242(10) 0.39677(12) 0.51407(8) 0.0246(4) Uani 1 1 d . . . . .
H43 H 0.4628(16) 0.4157(18) 0.5438(14) 0.034(8) Uiso 1 1 d . . . . .
C44 C 0.52652(11) 0.41367(13) 0.49281(9) 0.0283(5) Uani 1 1 d . . . . .
H44 H 0.5530(16) 0.4416(17) 0.5097(13) 0.030(8) Uiso 1 1 d . . . . .
C45 C 0.54192(11) 0.38683(14) 0.44684(9) 0.0297(5) Uani 1 1 d . . . . .
H45 H 0.5776(18) 0.3954(19) 0.4326(14) 0.038(9) Uiso 1 1 d . . . . .
C46 C 0.50295(11) 0.34268(13) 0.42240(9) 0.0274(4) Uani 1 1 d . . . . .
H46 H 0.5124(15) 0.3253(17) 0.3921(13) 0.029(7) Uiso 1 1 d . . . . .
C171 C 0.41875(11) 0.44556(13) 0.31451(10) 0.0301(5) Uani 1 1 d . . . . .
H17C H 0.4015(15) 0.4281(16) 0.2822(12) 0.028(7) Uiso 1 1 d . . . . .
H17A H 0.4198(14) 0.4078(17) 0.3378(12) 0.027(7) Uiso 1 1 d . . . . .
H17B H 0.461(2) 0.460(2) 0.3089(17) 0.056(11) Uiso 1 1 d . . . . .
C172 C 0.41181(12) 0.53473(13) 0.38234(9) 0.0298(5) Uani 1 1 d . . . . .
H17D H 0.451(2) 0.552(2) 0.3766(16) 0.053(11) Uiso 1 1 d . . . . .
H17E H 0.3899(16) 0.5758(18) 0.3961(13) 0.033(8) Uiso 1 1 d . . . . .
H17F H 0.4149(15) 0.4988(17) 0.4070(13) 0.030(7) Uiso 1 1 d . . . . .
C173 C 0.38556(12) 0.56746(13) 0.29638(9) 0.0311(5) Uani 1 1 d . . . . .
H17I H 0.3738(16) 0.5537(19) 0.2623(14) 0.037(9) Uiso 1 1 d . . . . .
H17G H 0.4264(16) 0.5821(17) 0.2926(12) 0.028(7) Uiso 1 1 d . . . . .
H17H H 0.3612(15) 0.6059(18) 0.3061(12) 0.028(7) Uiso 1 1 d . . . . .
C181 C 0.19110(13) 0.47021(15) 0.22419(9) 0.0334(5) Uani 1 1 d . . . . .
H18C H 0.1649(18) 0.479(2) 0.1991(15) 0.042(9) Uiso 1 1 d . . . . .
H18A H 0.2279(17) 0.4896(18) 0.2165(13) 0.031(8) Uiso 1 1 d . . . . .
H19A H 0.1973(15) 0.4174(18) 0.2249(12) 0.029(8) Uiso 1 1 d . . . . .
C182 C 0.16419(14) 0.57662(14) 0.27313(11) 0.0373(6) Uani 1 1 d . . . . .
H18E H 0.2013(18) 0.5973(19) 0.2651(14) 0.036(8) Uiso 1 1 d . . . . .
H18F H 0.134(2) 0.589(2) 0.2444(16) 0.052(11) Uiso 1 1 d . . . . .
H18D H 0.1498(18) 0.591(2) 0.3047(15) 0.042(9) Uiso 1 1 d . . . . .
C183 C 0.10880(12) 0.46549(15) 0.28503(10) 0.0341(5) Uani 1 1 d . . . . .
H20I H 0.1086(15) 0.4116(18) 0.2876(12) 0.030(8) Uiso 1 1 d . . . . .
H18G H 0.0809(18) 0.4763(19) 0.2588(14) 0.041(9) Uiso 1 1 d . . . . .
H18H H 0.0926(16) 0.4815(18) 0.3131(14) 0.034(8) Uiso 1 1 d . . . . .
C271 C 0.21110(14) 0.35957(15) 0.64072(11) 0.0383(6) Uani 1 1 d . . . . .
H27A H 0.239(2) 0.384(3) 0.6608(19) 0.065(13) Uiso 1 1 d . . . . .
H27B H 0.1717(19) 0.3649(19) 0.6556(15) 0.043(10) Uiso 1 1 d . . . . .
H27C H 0.2089(18) 0.381(2) 0.6053(15) 0.042(9) Uiso 1 1 d . . . . .
C272 C 0.22575(14) 0.25177(19) 0.69000(10) 0.0416(6) Uani 1 1 d . . . . .
H27E H 0.2510(19) 0.277(2) 0.7132(15) 0.044(9) Uiso 1 1 d . . . . .
H27F H 0.2345(18) 0.202(2) 0.6911(15) 0.043(9) Uiso 1 1 d . . . . .
H27D H 0.1839(19) 0.254(2) 0.7000(15) 0.043(9) Uiso 1 1 d . . . . .
C273 C 0.18703(12) 0.24242(14) 0.60495(10) 0.0318(5) Uani 1 1 d . . . . .
H27G H 0.1868(15) 0.2621(17) 0.5705(13) 0.030(8) Uiso 1 1 d . . . . .
H27H H 0.1990(14) 0.1925(18) 0.6025(12) 0.028(7) Uiso 1 1 d . . . . .
H27I H 0.1439(17) 0.2410(18) 0.6192(13) 0.035(8) Uiso 1 1 d . . . . .
C281 C 0.42460(16) 0.1870(3) 0.70944(15) 0.0634(12) Uani 1 1 d . . . . .
H28C H 0.403(3) 0.225(4) 0.730(3) 0.10(2) Uiso 1 1 d . . . . .
H28A H 0.396(2) 0.148(2) 0.6992(17) 0.054(11) Uiso 1 1 d . . . . .
H28B H 0.459(2) 0.165(2) 0.7250(17) 0.056(11) Uiso 1 1 d . . . . .
C282 C 0.49036(13) 0.28099(18) 0.67727(11) 0.0415(7) Uani 1 1 d . . . . .
H28F H 0.467(2) 0.315(2) 0.6978(18) 0.057(12) Uiso 1 1 d . . . . .
H28D H 0.511(2) 0.301(2) 0.6464(18) 0.058(12) Uiso 1 1 d . . . . .
H28E H 0.5229(19) 0.264(2) 0.6957(15) 0.045(10) Uiso 1 1 d . . . . .
C283 C 0.48365(16) 0.16563(17) 0.63355(15) 0.0528(8) Uani 1 1 d . . . . .
H28I H 0.459(2) 0.130(2) 0.6240(17) 0.051(11) Uiso 1 1 d . . . . .
H28G H 0.4996(18) 0.187(2) 0.6000(15) 0.045(10) Uiso 1 1 d . . . . .
H28H H 0.515(2) 0.145(3) 0.654(2) 0.067(13) Uiso 1 1 d . . . . .
C50 C 0.24623(12) 0.08899(13) 0.43254(9) 0.0315(5) Uani 1 1 d . . . . .
H50 H 0.2608(19) 0.065(2) 0.4052(16) 0.048(10) Uiso 1 1 d . . . . .
C51 C 0.26554(12) 0.15667(13) 0.44644(9) 0.0307(5) Uani 1 1 d . . . . .
H51 H 0.2982(17) 0.182(2) 0.4341(14) 0.037(9) Uiso 1 1 d . . . . .
C52 C 0.23439(11) 0.17677(12) 0.48984(10) 0.0284(5) Uani 1 1 d . . . . .
H52 H 0.2392(17) 0.219(2) 0.5082(14) 0.039(9) Uiso 1 1 d . . . . .
C53 C 0.19594(10) 0.12072(13) 0.50298(10) 0.0283(5) Uani 1 1 d . . . . .
H53 H 0.1715(19) 0.121(2) 0.5324(15) 0.043(9) Uiso 1 1 d . . . . .
C54 C 0.20318(11) 0.06647(13) 0.46776(10) 0.0291(5) Uani 1 1 d . . . . .
H54 H 0.1854(16) 0.0253(19) 0.4705(12) 0.031(8) Uiso 1 1 d . . . . .
C55 C 0.34889(13) 0.01883(15) 0.50117(11) 0.0376(6) Uani 1 1 d . . . . .
H55 H 0.3630(17) -0.005(2) 0.4738(14) 0.039(9) Uiso 1 1 d . . . . .
C56 C 0.36955(12) 0.08651(16) 0.51435(13) 0.0411(6) Uani 1 1 d . . . . .
H56 H 0.3960(18) 0.113(2) 0.4979(14) 0.038(9) Uiso 1 1 d . . . . .
C57 C 0.33896(13) 0.10779(15) 0.55778(11) 0.0378(6) Uani 1 1 d . . . . .
H57 H 0.3403(17) 0.149(2) 0.5732(14) 0.040(9) Uiso 1 1 d . . . . .
C58 C 0.29957(12) 0.05328(14) 0.57153(10) 0.0336(5) Uani 1 1 d . . . . .
H58 H 0.2721(19) 0.058(2) 0.5956(16) 0.044(10) Uiso 1 1 d . . . . .
C59 C 0.30555(12) -0.00166(14) 0.53654(11) 0.0321(5) Uani 1 1 d . . . . .
H59 H 0.2836(15) -0.0424(18) 0.5354(12) 0.026(7) Uiso 1 1 d . . . . .
O6 O 0.16631(9) 0.05032(10) 0.61921(8) 0.0379(4) Uani 1 1 d . . . . .
C61 C 0.15534(15) -0.02033(15) 0.60415(12) 0.0408(6) Uani 1 1 d . . . . .
H61A H 0.193(2) -0.042(2) 0.5997(16) 0.048(10) Uiso 1 1 d . . . . .
H61B H 0.132(2) -0.021(2) 0.5728(19) 0.061(12) Uiso 1 1 d . . . . .
C62 C 0.11831(17) -0.05354(16) 0.64483(12) 0.0470(7) Uani 1 1 d . . . . .
H62A H 0.146(2) -0.076(2) 0.6709(16) 0.051(10) Uiso 1 1 d . . . . .
H62B H 0.085(2) -0.091(2) 0.6327(17) 0.056(11) Uiso 1 1 d . . . . .
C63 C 0.08593(13) 0.00942(17) 0.66570(10) 0.0385(6) Uani 1 1 d . . . . .
H63A H 0.0695(17) 0.004(2) 0.6982(15) 0.042(9) Uiso 1 1 d . . . . .
H63B H 0.0531(19) 0.020(2) 0.6442(16) 0.048(10) Uiso 1 1 d . . . . .
C64 C 0.13344(14) 0.06444(16) 0.66337(11) 0.0402(6) Uani 1 1 d . . . . .
H64B H 0.119(2) 0.115(2) 0.6598(17) 0.058(12) Uiso 1 1 d . . . . .
H64A H 0.1595(18) 0.060(2) 0.6922(15) 0.043(9) Uiso 1 1 d . . . . .
O7 O 0.0081(4) 0.5762(7) 0.0556(4) 0.274(7) Uani 1 1 d D . . . .
C71 C -0.0268(6) 0.5425(7) 0.0924(3) 0.280(12) Uani 1 1 d D . . . .
H71A H -0.0119 0.4948 0.0991 0.335 Uiso 1 1 calc R U . . .
H71B H -0.0686 0.5395 0.0819 0.335 Uiso 1 1 calc R U . . .
C72 C -0.0202(4) 0.5900(6) 0.1393(3) 0.145(4) Uani 1 1 d D . . . .
H72A H -0.0241 0.6407 0.1330 0.173 Uiso 1 1 calc R U . . .
H72B H -0.0435 0.5750 0.1683 0.173 Uiso 1 1 calc R U . . .
C73 C 0.0422(4) 0.5624(10) 0.1375(4) 0.257(11) Uani 1 1 d D . . . .
H73A H 0.0670 0.5799 0.1650 0.308 Uiso 1 1 calc R U . . .
H73B H 0.0439 0.5108 0.1361 0.308 Uiso 1 1 calc R U . . .
C74 C 0.0569(4) 0.5954(9) 0.0899(3) 0.224(9) Uani 1 1 d D . . . .
H74A H 0.0952 0.5778 0.0773 0.268 Uiso 1 1 calc R U . . .
H74B H 0.0594 0.6467 0.0936 0.268 Uiso 1 1 calc R U . . .
O8 O 0.5000 0.1726(4) 0.2500 0.109(2) Uani 1 2 d S T P . .
C81 C 0.4597(4) 0.2184(4) 0.2242(4) 0.142(4) Uani 1 1 d . . . . .
H81A H 0.4586 0.2062 0.1887 0.171 Uiso 1 1 calc R U . . .
H81B H 0.4194 0.2133 0.2379 0.171 Uiso 1 1 calc R U . . .
C82 C 0.4795(3) 0.2876(3) 0.2303(2) 0.104(2) Uani 1 1 d . . . . .
H82A H 0.4458 0.3187 0.2379 0.125 Uiso 1 1 calc R U . . .
H82B H 0.4986 0.3043 0.1995 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ir N2 1.9321(18) . ?
Ir N1 1.9434(19) . ?
Ir O1 2.0130(15) . ?
Ir O2 2.0189(15) . ?
Co C55 2.024(3) . ?
Co C59 2.025(3) . ?
Co C53 2.027(2) . ?
Co C54 2.031(2) . ?
Co C56 2.033(3) . ?
Co C51 2.034(2) . ?
Co C58 2.035(3) . ?
Co C52 2.035(2) . ?
Co C57 2.036(3) . ?
Co C50 2.038(2) . ?
O1 C11 1.327(3) . ?
O2 C21 1.335(3) . ?
N1 C12 1.406(3) . ?
N1 C32 1.413(3) . ?
N2 C22 1.396(3) . ?
N2 C42 1.420(3) . ?
C1 O11 1.441(3) . ?
C1 C2 1.503(4) . ?
C1 H1A 0.92(4) . ?
C1 H1B 0.95(4) . ?
C2 O21 1.447(3) . ?
C2 H2A 0.95(4) . ?
C2 H2B 0.98(4) . ?
O10 C30 1.209(3) . ?
O11 C30 1.347(3) . ?
C11 C12 1.412(3) . ?
C11 C16 1.422(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.91(3) . ?
C14 C15 1.409(3) . ?
C14 C18 1.538(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.538(3) . ?
C17 C172 1.538(3) . ?
C17 C171 1.540(3) . ?
C17 C173 1.543(3) . ?
C18 C183 1.531(4) . ?
C18 C182 1.536(3) . ?
C18 C181 1.537(3) . ?
O20 C40 1.205(3) . ?
O21 C40 1.347(3) . ?
C21 C26 1.412(3) . ?
C21 C22 1.419(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.395(3) . ?
C23 H23 0.84(4) . ?
C24 C25 1.401(4) . ?
C24 C28 1.536(3) . ?
C25 C26 1.399(4) . ?
C25 H25 0.93(4) . ?
C26 C27 1.536(3) . ?
C27 C273 1.535(4) . ?
C27 C272 1.536(3) . ?
C27 C271 1.536(4) . ?
C28 C283 1.527(6) . ?
C28 C281 1.535(4) . ?
C28 C282 1.540(4) . ?
C30 C31 1.495(3) . ?
C31 C36 1.401(3) . ?
C31 C32 1.410(3) . ?
C32 C33 1.400(3) . ?
C33 C34 1.393(4) . ?
C33 H33 0.91(4) . ?
C34 C35 1.388(4) . ?
C34 H34 0.93(3) . ?
C35 C36 1.379(4) . ?
C35 H35 0.94(4) . ?
C36 H36 1.02(4) . ?
C40 C41 1.494(3) . ?
C41 C46 1.395(3) . ?
C41 C42 1.404(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.91(4) . ?
C44 C45 1.390(4) . ?
C44 H44 0.93(4) . ?
C45 C46 1.390(4) . ?
C45 H45 0.91(4) . ?
C46 H46 0.91(4) . ?
C171 H17C 1.01(3) . ?
C171 H17A 0.96(3) . ?
C171 H17B 1.00(5) . ?
C172 H17D 0.95(5) . ?
C172 H17E 1.00(4) . ?
C172 H17F 0.96(3) . ?
C173 H17I 1.00(4) . ?
C173 H17G 0.97(4) . ?
C173 H17H 0.96(4) . ?
C181 H18C 0.92(4) . ?
C181 H18A 0.94(4) . ?
C181 H19A 1.02(3) . ?
C182 H18E 0.95(4) . ?
C182 H18F 1.06(5) . ?
C182 H18D 0.96(4) . ?
C183 H20I 1.03(3) . ?
C183 H18G 0.97(4) . ?
C183 H18H 0.90(4) . ?
C271 H27A 0.96(5) . ?
C271 H27B 0.98(4) . ?
C271 H27C 1.05(4) . ?
C272 H27E 0.98(4) . ?
C272 H27F 0.97(4) . ?
C272 H27D 0.99(4) . ?
C273 H27G 1.01(4) . ?
C273 H27H 1.00(3) . ?
C273 H27I 1.05(4) . ?
C281 H28C 1.03(7) . ?
C281 H28A 1.02(5) . ?
C281 H28B 0.97(5) . ?
C282 H28F 1.00(5) . ?
C282 H28D 1.03(5) . ?
C282 H28E 0.94(4) . ?
C283 H28I 0.92(5) . ?
C283 H28G 1.06(4) . ?
C283 H28H 0.98(6) . ?
C50 C51 1.419(4) . ?
C50 C54 1.429(4) . ?
C50 H50 0.93(4) . ?
C51 C52 1.422(4) . ?
C51 H51 0.95(4) . ?
C52 C53 1.427(4) . ?
C52 H52 0.96(4) . ?
C53 C54 1.419(4) . ?
C53 H53 0.97(4) . ?
C54 H54 0.89(4) . ?
C55 C56 1.424(5) . ?
C55 C59 1.426(4) . ?
C55 H55 0.93(4) . ?
C56 C57 1.423(5) . ?
C56 H56 0.90(4) . ?
C57 C58 1.422(4) . ?
C57 H57 0.90(4) . ?
C58 C59 1.422(4) . ?
C58 H58 0.90(4) . ?
C59 H59 0.92(3) . ?
O6 C64 1.433(3) . ?
O6 C61 1.435(4) . ?
C61 C62 1.522(4) . ?
C61 H61A 0.95(4) . ?
C61 H61B 1.00(5) . ?
C62 C63 1.520(4) . ?
C62 H62A 1.04(5) . ?
C62 H62B 1.09(5) . ?
C63 C64 1.507(4) . ?
C63 H63A 0.96(4) . ?
C63 H63B 0.97(4) . ?
C64 H64B 1.03(5) . ?
C64 H64A 0.98(4) . ?
O7 C71 1.426(8) . ?
O7 C74 1.488(8) . ?
C71 C72 1.568(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.509(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.471(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O8 C81 1.444(8) 3_655 ?
O8 C81 1.444(7) . ?
C81 C82 1.409(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C82 1.415(15) 3_655 ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?

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
N2 Ir N1 167.99(7) . . ?
N2 Ir O1 98.18(7) . . ?
N1 Ir O1 80.30(7) . . ?
N2 Ir O2 80.26(7) . . ?
N1 Ir O2 102.96(7) . . ?
O1 Ir O2 171.49(6) . . ?
C55 Co C59 41.23(11) . . ?
C55 Co C53 157.69(11) . . ?
C59 Co C53 121.29(11) . . ?
C55 Co C54 121.61(12) . . ?
C59 Co C54 106.30(11) . . ?
C53 Co C54 40.94(10) . . ?
C55 Co C56 41.09(13) . . ?
C59 Co C56 69.22(11) . . ?
C53 Co C56 159.66(12) . . ?
C54 Co C56 158.18(13) . . ?
C55 Co C51 123.05(12) . . ?
C59 Co C51 159.61(12) . . ?
C53 Co C51 69.03(11) . . ?
C54 Co C51 69.08(10) . . ?
C56 Co C51 107.29(11) . . ?
C55 Co C58 69.13(12) . . ?
C59 Co C58 41.00(11) . . ?
C53 Co C58 106.61(11) . . ?
C54 Co C58 122.47(11) . . ?
C56 Co C58 68.98(12) . . ?
C51 Co C58 158.20(11) . . ?
C55 Co C52 159.70(11) . . ?
C59 Co C52 157.77(11) . . ?
C53 Co C52 41.13(10) . . ?
C54 Co C52 69.12(10) . . ?
C56 Co C52 123.10(11) . . ?
C51 Co C52 40.92(11) . . ?
C58 Co C52 121.86(11) . . ?
C55 Co C57 69.07(12) . . ?
C59 Co C57 69.04(11) . . ?
C53 Co C57 122.90(12) . . ?
C54 Co C57 159.21(12) . . ?
C56 Co C57 40.94(14) . . ?
C51 Co C57 122.30(11) . . ?
C58 Co C57 40.90(12) . . ?
C52 Co C57 107.11(11) . . ?
C55 Co C50 106.94(12) . . ?
C59 Co C50 122.86(11) . . ?
C53 Co C50 68.95(11) . . ?
C54 Co C50 41.13(11) . . ?
C56 Co C50 122.15(13) . . ?
C51 Co C50 40.79(10) . . ?
C58 Co C50 159.42(11) . . ?
C52 Co C50 68.84(10) . . ?
C57 Co C50 158.32(12) . . ?
C11 O1 Ir 114.10(13) . . ?
C21 O2 Ir 114.07(14) . . ?
C12 N1 C32 118.66(18) . . ?
C12 N1 Ir 115.56(15) . . ?
C32 N1 Ir 122.48(14) . . ?
C22 N2 C42 120.35(18) . . ?
C22 N2 Ir 116.56(15) . . ?
C42 N2 Ir 123.07(14) . . ?
O11 C1 C2 108.65(19) . . ?
O11 C1 H1A 109(2) . . ?
C2 C1 H1A 113(2) . . ?
O11 C1 H1B 108(2) . . ?
C2 C1 H1B 109(2) . . ?
H1A C1 H1B 109(3) . . ?
O21 C2 C1 111.0(2) . . ?
O21 C2 H2A 98(2) . . ?
C1 C2 H2A 115(2) . . ?
O21 C2 H2B 110(2) . . ?
C1 C2 H2B 111(2) . . ?
H2A C2 H2B 111(3) . . ?
C30 O11 C1 116.78(18) . . ?
O1 C11 C12 116.53(19) . . ?
O1 C11 C16 124.2(2) . . ?
C12 C11 C16 119.3(2) . . ?
C13 C12 N1 125.1(2) . . ?
C13 C12 C11 122.1(2) . . ?
N1 C12 C11 112.73(19) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 123.7(19) . . ?
C12 C13 H13 116.9(19) . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 C18 122.6(2) . . ?
C15 C14 C18 119.3(2) . . ?
C16 C15 C14 124.4(2) . . ?
C16 C15 H15 118(2) . . ?
C14 C15 H15 118(2) . . ?
C15 C16 C11 116.7(2) . . ?
C15 C16 C17 121.4(2) . . ?
C11 C16 C17 121.8(2) . . ?
C16 C17 C172 112.40(18) . . ?
C16 C17 C171 107.72(18) . . ?
C172 C17 C171 109.3(2) . . ?
C16 C17 C173 111.6(2) . . ?
C172 C17 C173 107.20(19) . . ?
C171 C17 C173 108.46(19) . . ?
C183 C18 C182 108.6(2) . . ?
C183 C18 C181 108.3(2) . . ?
C182 C18 C181 109.2(2) . . ?
C183 C18 C14 112.06(19) . . ?
C182 C18 C14 109.6(2) . . ?
C181 C18 C14 109.0(2) . . ?
C40 O21 C2 117.92(19) . . ?
O2 C21 C26 123.9(2) . . ?
O2 C21 C22 116.29(19) . . ?
C26 C21 C22 119.8(2) . . ?
C23 C22 N2 126.3(2) . . ?
C23 C22 C21 121.3(2) . . ?
N2 C22 C21 112.4(2) . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 H23 117(2) . . ?
C24 C23 H23 123(2) . . ?
C23 C24 C25 118.3(2) . . ?
C23 C24 C28 119.1(2) . . ?
C25 C24 C28 122.6(2) . . ?
C26 C25 C24 124.1(2) . . ?
C26 C25 H25 118(2) . . ?
C24 C25 H25 118(2) . . ?
C25 C26 C21 116.7(2) . . ?
C25 C26 C27 121.3(2) . . ?
C21 C26 C27 122.0(2) . . ?
C273 C27 C272 107.0(2) . . ?
C273 C27 C271 109.2(2) . . ?
C272 C27 C271 107.7(2) . . ?
C273 C27 C26 111.4(2) . . ?
C272 C27 C26 112.3(2) . . ?
C271 C27 C26 109.1(2) . . ?
C283 C28 C281 108.4(3) . . ?
C283 C28 C24 109.9(2) . . ?
C281 C28 C24 111.3(2) . . ?
C283 C28 C282 109.9(3) . . ?
C281 C28 C282 108.3(3) . . ?
C24 C28 C282 108.9(2) . . ?
O10 C30 O11 123.8(2) . . ?
O10 C30 C31 124.2(2) . . ?
O11 C30 C31 111.93(19) . . ?
C36 C31 C32 119.8(2) . . ?
C36 C31 C30 116.0(2) . . ?
C32 C31 C30 124.1(2) . . ?
C33 C32 C31 118.6(2) . . ?
C33 C32 N1 119.6(2) . . ?
C31 C32 N1 121.7(2) . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 122(2) . . ?
C32 C33 H33 118(2) . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 122.9(19) . . ?
C33 C34 H34 116.7(19) . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120(2) . . ?
C34 C35 H35 120(2) . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 122(2) . . ?
C31 C36 H36 118(2) . . ?
O20 C40 O21 124.5(2) . . ?
O20 C40 C41 124.0(2) . . ?
O21 C40 C41 111.35(19) . . ?
C46 C41 C42 120.1(2) . . ?
C46 C41 C40 118.7(2) . . ?
C42 C41 C40 121.0(2) . . ?
C43 C42 C41 118.6(2) . . ?
C43 C42 N2 120.9(2) . . ?
C41 C42 N2 120.2(2) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43 119(2) . . ?
C42 C43 H43 120(2) . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 120(2) . . ?
C43 C44 H44 120(2) . . ?
C46 C45 C44 119.4(2) . . ?
C46 C45 H45 118(2) . . ?
C44 C45 H45 122(2) . . ?
C45 C46 C41 120.6(2) . . ?
C45 C46 H46 120(2) . . ?
C41 C46 H46 119(2) . . ?
C17 C171 H17C 110.8(18) . . ?
C17 C171 H17A 111.4(19) . . ?
H17C C171 H17A 109(3) . . ?
C17 C171 H17B 110(3) . . ?
H17C C171 H17B 109(3) . . ?
H17A C171 H17B 106(3) . . ?
C17 C172 H17D 112(3) . . ?
C17 C172 H17E 111(2) . . ?
H17D C172 H17E 104(3) . . ?
C17 C172 H17F 112(2) . . ?
H17D C172 H17F 107(3) . . ?
H17E C172 H17F 110(3) . . ?
C17 C173 H17I 114(2) . . ?
C17 C173 H17G 108.8(19) . . ?
H17I C173 H17G 104(3) . . ?
C17 C173 H17H 111.3(19) . . ?
H17I C173 H17H 108(3) . . ?
H17G C173 H17H 111(3) . . ?
C18 C181 H18C 113(2) . . ?
C18 C181 H18A 110(2) . . ?
H18C C181 H18A 110(3) . . ?
C18 C181 H19A 110.7(19) . . ?
H18C C181 H19A 106(3) . . ?
H18A C181 H19A 106(3) . . ?
C18 C182 H18E 110(2) . . ?
C18 C182 H18F 107(2) . . ?
H18E C182 H18F 108(3) . . ?
C18 C182 H18D 107(2) . . ?
H18E C182 H18D 112(3) . . ?
H18F C182 H18D 111(3) . . ?
C18 C183 H20I 114.0(19) . . ?
C18 C183 H18G 112(2) . . ?
H20I C183 H18G 105(3) . . ?
C18 C183 H18H 113(2) . . ?
H20I C183 H18H 106(3) . . ?
H18G C183 H18H 106(3) . . ?
C27 C271 H27A 108(3) . . ?
C27 C271 H27B 112(2) . . ?
H27A C271 H27B 108(4) . . ?
C27 C271 H27C 110(2) . . ?
H27A C271 H27C 111(4) . . ?
H27B C271 H27C 107(3) . . ?
C27 C272 H27E 111(2) . . ?
C27 C272 H27F 113(2) . . ?
H27E C272 H27F 111(3) . . ?
C27 C272 H27D 108(2) . . ?
H27E C272 H27D 112(3) . . ?
H27F C272 H27D 103(3) . . ?
C27 C273 H27G 110.6(19) . . ?
C27 C273 H27H 110.4(19) . . ?
H27G C273 H27H 107(3) . . ?
C27 C273 H27I 113.4(19) . . ?
H27G C273 H27I 110(3) . . ?
H27H C273 H27I 105(3) . . ?
C28 C281 H28C 109(4) . . ?
C28 C281 H28A 108(3) . . ?
H28C C281 H28A 111(5) . . ?
C28 C281 H28B 105(3) . . ?
H28C C281 H28B 116(5) . . ?
H28A C281 H28B 108(4) . . ?
C28 C282 H28F 109(3) . . ?
C28 C282 H28D 110(3) . . ?
H28F C282 H28D 116(4) . . ?
C28 C282 H28E 111(2) . . ?
H28F C282 H28E 109(4) . . ?
H28D C282 H28E 102(4) . . ?
C28 C283 H28I 110(3) . . ?
C28 C283 H28G 110(2) . . ?
H28I C283 H28G 105(3) . . ?
C28 C283 H28H 111(3) . . ?
H28I C283 H28H 108(4) . . ?
H28G C283 H28H 114(4) . . ?
C51 C50 C54 108.0(2) . . ?
C51 C50 Co 69.45(14) . . ?
C54 C50 Co 69.18(14) . . ?
C51 C50 H50 124(3) . . ?
C54 C50 H50 128(3) . . ?
Co C50 H50 126(3) . . ?
C50 C51 C52 108.2(2) . . ?
C50 C51 Co 69.76(14) . . ?
C52 C51 Co 69.59(14) . . ?
C50 C51 H51 128(2) . . ?
C52 C51 H51 122(2) . . ?
Co C51 H51 118(2) . . ?
C51 C52 C53 107.7(2) . . ?
C51 C52 Co 69.48(14) . . ?
C53 C52 Co 69.14(14) . . ?
C51 C52 H52 127(2) . . ?
C53 C52 H52 125(2) . . ?
Co C52 H52 125(2) . . ?
C54 C53 C52 108.3(2) . . ?
C54 C53 Co 69.67(14) . . ?
C52 C53 Co 69.73(14) . . ?
C54 C53 H53 128(2) . . ?
C52 C53 H53 124(2) . . ?
Co C53 H53 124(2) . . ?
C53 C54 C50 107.8(2) . . ?
C53 C54 Co 69.40(14) . . ?
C50 C54 Co 69.69(14) . . ?
C53 C54 H54 123(2) . . ?
C50 C54 H54 129(2) . . ?
Co C54 H54 122(2) . . ?
C56 C55 C59 108.0(3) . . ?
C56 C55 Co 69.77(15) . . ?
C59 C55 Co 69.42(15) . . ?
C56 C55 H55 123(2) . . ?
C59 C55 H55 129(2) . . ?
Co C55 H55 126(2) . . ?
C57 C56 C55 107.9(3) . . ?
C57 C56 Co 69.67(16) . . ?
C55 C56 Co 69.14(16) . . ?
C57 C56 H56 125(2) . . ?
C55 C56 H56 127(2) . . ?
Co C56 H56 125(2) . . ?
C58 C57 C56 108.1(3) . . ?
C58 C57 Co 69.50(15) . . ?
C56 C57 Co 69.39(16) . . ?
C58 C57 H57 123(2) . . ?
C56 C57 H57 128(2) . . ?
Co C57 H57 122(2) . . ?
C59 C58 C57 108.0(3) . . ?
C59 C58 Co 69.13(15) . . ?
C57 C58 Co 69.60(16) . . ?
C59 C58 H58 128(3) . . ?
C57 C58 H58 123(3) . . ?
Co C58 H58 119(3) . . ?
C58 C59 C55 108.0(2) . . ?
C58 C59 Co 69.87(15) . . ?
C55 C59 Co 69.35(15) . . ?
C58 C59 H59 126(2) . . ?
C55 C59 H59 125(2) . . ?
Co C59 H59 123(2) . . ?
C64 O6 C61 108.9(2) . . ?
O6 C61 C62 106.5(2) . . ?
O6 C61 H61A 108(3) . . ?
C62 C61 H61A 113(3) . . ?
O6 C61 H61B 110(3) . . ?
C62 C61 H61B 109(3) . . ?
H61A C61 H61B 111(4) . . ?
C63 C62 C61 101.7(2) . . ?
C63 C62 H62A 112(2) . . ?
C61 C62 H62A 109(2) . . ?
C63 C62 H62B 108(2) . . ?
C61 C62 H62B 116(2) . . ?
H62A C62 H62B 110(3) . . ?
C64 C63 C62 101.3(2) . . ?
C64 C63 H63A 113(2) . . ?
C62 C63 H63A 116(2) . . ?
C64 C63 H63B 112(2) . . ?
C62 C63 H63B 109(2) . . ?
H63A C63 H63B 106(3) . . ?
O6 C64 C63 105.9(2) . . ?
O6 C64 H64B 106(3) . . ?
C63 C64 H64B 115(3) . . ?
O6 C64 H64A 109(2) . . ?
C63 C64 H64A 109(2) . . ?
H64B C64 H64A 111(3) . . ?
C71 O7 C74 95.0(8) . . ?
O7 C71 C72 104.4(8) . . ?
O7 C71 C73 84.7(7) . . ?
C72 C71 C73 47.8(5) . . ?
O7 C71 H71A 110.9 . . ?
C72 C71 H71A 110.9 . . ?
C73 C71 H71A 78.5 . . ?
O7 C71 H71B 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C73 C71 H71B 157.6 . . ?
H71A C71 H71B 108.9 . . ?
C73 C72 C71 81.9(8) . . ?
C73 C72 H72A 115.0 . . ?
C71 C72 H72A 115.0 . . ?
C73 C72 H72B 115.0 . . ?
C71 C72 H72B 115.0 . . ?
H72A C72 H72B 112.0 . . ?
C74 C73 C72 95.1(8) . . ?
C74 C73 C71 74.2(6) . . ?
C72 C73 C71 50.3(5) . . ?
C74 C73 H73A 112.7 . . ?
C72 C73 H73A 112.7 . . ?
C71 C73 H73A 162.9 . . ?
C74 C73 H73B 112.7 . . ?
C72 C73 H73B 112.7 . . ?
C71 C73 H73B 79.5 . . ?
H73A C73 H73B 110.2 . . ?
C73 C74 O7 105.8(9) . . ?
C73 C74 H74A 110.6 . . ?
O7 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
O7 C74 H74B 110.6 . . ?
H74A C74 H74B 108.7 . . ?
C81 O8 C81 105.3(7) 3_655 . ?
C82 C81 O8 108.3(5) . . ?
C82 C81 H81A 110.0 . . ?
O8 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
O8 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C81 C82 C82 107.2(4) . 3_655 ?
C81 C82 H82A 110.3 . . ?
C82 C82 H82A 110.3 3_655 . ?
C81 C82 H82B 110.3 . . ?
C82 C82 H82B 110.3 3_655 . ?
H82A C82 H82B 108.5 . . ?

_refine_diff_density_max         1.181
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-4

