#------------------------------------------------------------------------------
#$Date: 2026-04-04 21:22:09 +0200 (Sat 04 de Apr de 2026) $
#$Revision: 305264 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720798.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_7720798
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         'C88 H104 Ir2 N4 O12, C6 H6'
_chemical_formula_sum            'C94 H110 Ir2 N4 O12'
_chemical_formula_weight         1872.25
_chemical_name_common            '(A,C)-(Egan)2Ir2 . C6H6'
_chemical_name_systematic
'(A,C)-Bis(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenylimino)-benzoate)diiridium benzene solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9570(10)
_cell_length_b                   13.9570(10)
_cell_length_c                   21.620(2)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2235
_cell_measurement_theta_min      3.7715
_cell_volume                     4211.5(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material
'FinalCIF (Kratzert, 2023)/CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98544
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.712
_diffrn_reflns_theta_min         3.769
_diffrn_source                   micro-focus
_diffrn_source_current           1.2
_diffrn_source_type              'Incoatec Diamond'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.537
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_recrystallization_method
'Crystals were obtained by vapor diffusion of CH3OH into a C6H6 solution of thecompound under ambient conditions.'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.462
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.059
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0189
_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)+(0.0203P)²+2.8275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3754
_reflns_number_total             4317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02509e2.cif
_cod_data_source_block           dimer
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        4211.5(7)
_cod_database_code               7720798
_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   0.508
_shelx_estimated_absorpt_t_max   0.672
_shelxl_version_number           2013-4
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'
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
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'
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 . . ?
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 . ?
