#------------------------------------------------------------------------------
#$Date: 2026-04-04 21:22:09 +0200 (Sat 04 de Apr de 2026) $
#$Revision: 305264 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720795.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720795
loop_
_publ_author_name
'Grandstaff, Kristin D.'
'Carbonel, Halen'
'Brown, Seth N.'
_publ_section_title
;
 Iridium complexes of a chelating bis(iminoxolene): augmentation of
 metal-metal π bonding by metal-ligand π bonding.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2088
_journal_page_last               2099
_journal_paper_doi               10.1039/d5dt02509e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C44 H52 Cl Ir N2 O6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.5 H53 Cl2 Ir N2 O6'
_chemical_formula_weight         974.99
_chemical_name_common            'cis-α-(Egan)IrCl . 0.5 CH2Cl2'
_chemical_name_systematic
'cis-α-κ5-(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenyl)imino)-benzoate)(chloro)iridium hemidichloromethane solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                112.378(2)
_cell_angle_beta                 96.104(2)
_cell_angle_gamma                97.621(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7868(6)
_cell_length_b                   14.0771(6)
_cell_length_c                   15.4091(8)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.482
_cell_measurement_theta_min      2.2095
_cell_volume                     2112.88(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  0.5268
_exptl_absorpt_correction_T_min  0.4318
_exptl_absorpt_correction_type   numerical
_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_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_recrystallization_method
'Crystals were grown by vapor diffusion of ethanol into a solution of the compound dissolved in dichloromethane.'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   0.5268
_exptl_transmission_factor_min   0.4318
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10495
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8321
_reflns_number_total             10495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02509e2.cif
_cod_data_source_block           kinetic
_cod_original_formula_sum        'C44.50 H53 Cl2 Ir N2 O6'
_cod_database_code               7720795
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.820
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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 . . ?
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 . ?
