#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:54:34 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703546.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_7703546
loop_
_publ_author_name
'Levchenko, Volodymyr'
'Glessi, Cristiano'
'Øien-Ødegaard, Sigurd'
'Tilset, Mats'
_publ_section_title
;
 Organometallic chemistry in aqua regia: metal and ligand based oxidations
 of (NHC)AuCl complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3473
_journal_page_last               3479
_journal_paper_doi               10.1039/c9dt04472h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C26 H22 Au Cl3 N2 O4, C H Cl3'
_chemical_formula_sum            'C27 H23 Au Cl6 N2 O4'
_chemical_formula_weight         849.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.282(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9973(15)
_cell_length_b                   12.2343(12)
_cell_length_c                   17.0500(17)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.389
_cell_measurement_theta_min      2.332
_cell_volume                     3044.7(5)
_computing_cell_refinement       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker Photon100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.407
_diffrn_reflns_theta_min         2.068
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.395
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1383 before and 0.0470 after correction. 
The Ratio of minimum to maximum transmission is 0.7394. 
The λ/2 correction factor is Not present.'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.7394
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0264P)²+3.9973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6765
_reflns_number_total             7604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04472h2.cif
_cod_data_source_block           lv67-29car-soe_pl
_cod_depositor_comments
'Adding full bibliography for 7703541--7703546.cif.'
_cod_database_code               7703546
_shelx_shelxl_version_number     2018/3
_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_max   0.561
_shelx_estimated_absorpt_t_min   0.267
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C15(H15), C22(H22), C23(H23), C6(H6), C3(H3), C14(H14),
 C26(H26), C24(H24), C2(H2), C25(H25), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.85241(2) -0.04763(2) 0.62708(2) 0.01257(4) Uani 1 1 d . . . . .
Cl1 Cl 0.69720(4) -0.01558(5) 0.59132(4) 0.01446(12) Uani 1 1 d . . . . .
Cl2 Cl 1.00799(4) -0.07465(5) 0.65588(4) 0.01742(13) Uani 1 1 d . . . . .
Cl3 Cl 0.83057(5) -0.20808(5) 0.69210(4) 0.02200(14) Uani 1 1 d . . . . .
O2 O 0.96411(15) -0.06538(18) 0.90866(14) 0.0278(5) Uani 1 1 d . . . . .
O1 O 0.83355(14) -0.06165(16) 0.95093(12) 0.0202(4) Uani 1 1 d . . . . .
O3 O 0.65095(14) 0.65161(16) 0.51877(11) 0.0203(4) Uani 1 1 d . . . . .
O4 O 0.58240(16) 0.52648(17) 0.42855(13) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.89521(15) 0.18881(18) 0.59869(13) 0.0140(4) Uani 1 1 d . . . . .
N1 N 0.84499(16) 0.10132(18) 0.48766(13) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.86782(18) 0.0904(2) 0.56844(15) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.8876(2) -0.0309(2) 0.90266(16) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.84476(19) 0.0516(2) 0.84148(15) 0.0141(5) Uani 1 1 d . . . . .
C4 C 0.93109(19) 0.2159(2) 0.68528(15) 0.0155(5) Uani 1 1 d . . . . .
H4A H 0.938440 0.296114 0.691266 0.019 Uiso 1 1 calc R . . . .
H4B H 0.992193 0.182081 0.704375 0.019 Uiso 1 1 calc R . . . .
C10 C 0.75430(19) 0.0862(2) 0.82986(16) 0.0168(5) Uani 1 1 d . . . . .
H10 H 0.715391 0.055337 0.860791 0.020 Uiso 1 1 calc R . . . .
C11 C 0.72114(19) 0.1664(2) 0.77252(16) 0.0173(5) Uani 1 1 d . . . . .
H11 H 0.659128 0.189209 0.764280 0.021 Uiso 1 1 calc R . . . .
C15 C 0.7352(2) 0.4906(2) 0.62474(16) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.756558 0.563559 0.634071 0.023 Uiso 1 1 calc R . . . .
C22 C 0.8542(2) -0.0792(2) 0.42804(16) 0.0186(5) Uani 1 1 d . . . . .
H22 H 0.910747 -0.092696 0.465336 0.022 Uiso 1 1 calc R . . . .
C23 C 0.8165(2) -0.1565(2) 0.36962(17) 0.0218(6) Uani 1 1 d . . . . .
H23 H 0.847775 -0.223289 0.366501 0.026 Uiso 1 1 calc R . . . .
C6 C 0.90058(19) 0.0962(2) 0.79438(15) 0.0152(5) Uani 1 1 d . . . . .
H6 H 0.962012 0.071507 0.801864 0.018 Uiso 1 1 calc R . . . .
C3 C 0.8890(2) 0.2636(2) 0.53681(17) 0.0192(6) Uani 1 1 d . . . . .
H3 H 0.904060 0.339042 0.542334 0.023 Uiso 1 1 calc R . . . .
C13 C 0.73959(18) 0.3016(2) 0.66750(15) 0.0152(5) Uani 1 1 d . . . . .
C14 C 0.7725(2) 0.4086(2) 0.67862(16) 0.0193(6) Uani 1 1 d . . . . .
H14 H 0.820969 0.425532 0.723561 0.023 Uiso 1 1 calc R . . . .
C12 C 0.77747(18) 0.2141(2) 0.72675(15) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.86814(18) 0.1761(2) 0.73671(15) 0.0139(5) Uani 1 1 d . . . . .
C26 C 0.7245(2) 0.0395(2) 0.37673(17) 0.0211(6) Uani 1 1 d . . . . .
H26 H 0.693837 0.106954 0.379057 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8071(2) 0.0175(2) 0.43019(15) 0.0160(5) Uani 1 1 d . . . . .
C24 C 0.7336(2) -0.1361(3) 0.31616(17) 0.0238(6) Uani 1 1 d . . . . .
H24 H 0.708231 -0.189310 0.276763 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6667(2) 0.4661(2) 0.55733(17) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.8577(2) 0.2091(2) 0.46719(16) 0.0192(6) Uani 1 1 d . . . . .
H2 H 0.846508 0.238813 0.414335 0.023 Uiso 1 1 calc R . . . .
C25 C 0.6873(2) -0.0391(3) 0.31954(18) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.630283 -0.026142 0.282879 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8748(2) -0.1353(2) 1.01615(17) 0.0229(6) Uani 1 1 d . . . . .
H9A H 0.910181 -0.191500 0.995763 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.826514 -0.170125 1.037545 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.915475 -0.093829 1.059104 0.034 Uiso 1 1 calc GR . . . .
C17 C 0.6278(2) 0.5491(2) 0.49460(17) 0.0180(5) Uani 1 1 d . . . . .
C18 C 0.6224(2) 0.7344(2) 0.45759(18) 0.0251(6) Uani 1 1 d . . . . .
H18A H 0.647108 0.717091 0.410590 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.645512 0.805868 0.479188 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.555382 0.736476 0.441553 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.6684(2) 0.2782(2) 0.60106(17) 0.0208(6) Uani 1 1 d . . . . .
H20 H 0.643866 0.206402 0.593630 0.025 Uiso 1 1 calc R . . . .
C19 C 0.6334(2) 0.3596(2) 0.54582(17) 0.0218(6) Uani 1 1 d . . . . .
H19 H 0.586356 0.342546 0.499813 0.026 Uiso 1 1 calc R . . . .
Cl4 Cl 0.48284(5) 0.61040(7) 0.07746(4) 0.02848(16) Uani 1 1 d . . . . .
Cl5 Cl 0.51336(5) 0.81748(6) 0.16137(4) 0.02700(16) Uani 1 1 d . . . . .
Cl6 Cl 0.55279(7) 0.61513(7) 0.25124(5) 0.03637(19) Uani 1 1 d . . . . .
C27 C 0.5526(2) 0.6817(3) 0.15952(17) 0.0233(6) Uani 1 1 d . . . . .
H27 H 0.616733 0.683278 0.151928 0.028 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Au Au -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
Cl1 Au1 Cl3 91.47(2) . . ?
Cl2 Au1 Cl1 176.64(2) . . ?
Cl2 Au1 Cl3 91.38(3) . . ?
C1 Au1 Cl1 87.12(8) . . ?
C1 Au1 Cl2 90.00(8) . . ?
C1 Au1 Cl3 178.31(8) . . ?
C8 O1 C9 115.7(2) . . ?
C17 O3 C18 114.9(2) . . ?
C1 N2 C4 126.3(2) . . ?
C1 N2 C3 109.9(2) . . ?
C3 N2 C4 123.7(2) . . ?
C1 N1 C21 126.3(2) . . ?
C1 N1 C2 109.5(2) . . ?
C2 N1 C21 124.1(2) . . ?
N2 C1 Au1 128.85(19) . . ?
N2 C1 N1 106.8(2) . . ?
N1 C1 Au1 124.21(19) . . ?
O2 C8 O1 123.4(3) . . ?
O2 C8 C7 123.2(3) . . ?
O1 C8 C7 113.4(2) . . ?
C10 C7 C8 123.8(2) . . ?
C10 C7 C6 119.5(2) . . ?
C6 C7 C8 116.7(2) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 111.9(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C7 C10 H10 120.2 . . ?
C7 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H3 126.5 . . ?
C14 C13 C12 120.9(2) . . ?
C20 C13 C14 118.9(2) . . ?
C20 C13 C12 120.2(2) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 C5 118.9(2) . . ?
C5 C12 C13 121.6(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C12 119.1(2) . . ?
C12 C5 C4 122.6(2) . . ?
C21 C26 H26 120.6 . . ?
C21 C26 C25 118.7(3) . . ?
C25 C26 H26 120.6 . . ?
C22 C21 N1 120.2(3) . . ?
C22 C21 C26 122.2(3) . . ?
C26 C21 N1 117.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C15 C16 C17 122.7(2) . . ?
C15 C16 C19 119.5(3) . . ?
C19 C16 C17 117.8(2) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C17 C16 112.6(2) . . ?
O4 C17 O3 123.5(3) . . ?
O4 C17 C16 123.8(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C20 H20 119.9 . . ?
C19 C20 C13 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C16 C19 H19 119.7 . . ?
C20 C19 C16 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
Cl4 C27 H27 108.6 . . ?
Cl5 C27 Cl4 109.79(16) . . ?
Cl5 C27 H27 108.6 . . ?
Cl6 C27 Cl4 110.71(17) . . ?
Cl6 C27 Cl5 110.59(16) . . ?
Cl6 C27 H27 108.6 . . ?
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
Au1 Cl1 2.3004(7) . ?
Au1 Cl2 2.2953(7) . ?
Au1 Cl3 2.3144(7) . ?
Au1 C1 2.003(3) . ?
O2 C8 1.204(4) . ?
O1 C8 1.335(3) . ?
O1 C9 1.454(3) . ?
O3 C17 1.341(3) . ?
O3 C18 1.447(3) . ?
O4 C17 1.207(3) . ?
N2 C1 1.336(3) . ?
N2 C4 1.488(3) . ?
N2 C3 1.383(3) . ?
N1 C1 1.347(3) . ?
N1 C21 1.441(3) . ?
N1 C2 1.389(3) . ?
C8 C7 1.487(4) . ?
C7 C10 1.391(4) . ?
C7 C6 1.397(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.509(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(4) . ?
C15 C16 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C22 C21 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.348(4) . ?
C13 C14 1.397(4) . ?
C13 C12 1.492(4) . ?
C13 C20 1.396(4) . ?
C14 H14 0.9500 . ?
C12 C5 1.410(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.385(4) . ?
C26 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C16 C17 1.493(4) . ?
C16 C19 1.393(4) . ?
C2 H2 0.9500 . ?
C25 H25 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(4) . ?
C19 H19 0.9500 . ?
Cl4 C27 1.772(3) . ?
Cl5 C27 1.765(3) . ?
Cl6 C27 1.762(3) . ?
C27 H27 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C8 C7 C10 175.0(3) . . . . ?
O2 C8 C7 C6 -5.6(4) . . . . ?
O1 C8 C7 C10 -5.9(4) . . . . ?
O1 C8 C7 C6 173.5(2) . . . . ?
N2 C4 C5 C6 115.8(3) . . . . ?
N2 C4 C5 C12 -62.1(3) . . . . ?
N2 C3 C2 N1 0.1(3) . . . . ?
C1 N2 C4 C5 -51.5(4) . . . . ?
C1 N2 C3 C2 -0.4(3) . . . . ?
C1 N1 C21 C22 -58.2(4) . . . . ?
C1 N1 C21 C26 123.7(3) . . . . ?
C1 N1 C2 C3 0.3(3) . . . . ?
C8 C7 C10 C11 178.1(2) . . . . ?
C8 C7 C6 C5 -178.3(2) . . . . ?
C7 C10 C11 C12 -0.7(4) . . . . ?
C7 C6 C5 C4 -176.8(2) . . . . ?
C7 C6 C5 C12 1.1(4) . . . . ?
C4 N2 C1 Au1 7.3(4) . . . . ?
C4 N2 C1 N1 -177.0(2) . . . . ?
C4 N2 C3 C2 177.2(2) . . . . ?
C10 C7 C6 C5 1.0(4) . . . . ?
C10 C11 C12 C13 -178.5(2) . . . . ?
C10 C11 C12 C5 2.9(4) . . . . ?
C11 C12 C5 C4 174.8(2) . . . . ?
C11 C12 C5 C6 -3.1(4) . . . . ?
C15 C16 C17 O3 -13.6(4) . . . . ?
C15 C16 C17 O4 164.6(3) . . . . ?
C15 C16 C19 C20 -0.2(5) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C22 C21 N1 -177.8(2) . . . . ?
C23 C22 C21 C26 0.1(4) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C6 C7 C10 C11 -1.3(4) . . . . ?
C3 N2 C1 Au1 -175.1(2) . . . . ?
C3 N2 C1 N1 0.6(3) . . . . ?
C3 N2 C4 C5 131.2(3) . . . . ?
C13 C12 C5 C4 -3.7(4) . . . . ?
C13 C12 C5 C6 178.4(2) . . . . ?
C13 C20 C19 C16 -2.1(5) . . . . ?
C14 C15 C16 C17 -176.2(3) . . . . ?
C14 C15 C16 C19 2.4(4) . . . . ?
C14 C13 C12 C11 113.8(3) . . . . ?
C14 C13 C12 C5 -67.6(4) . . . . ?
C14 C13 C20 C19 2.1(4) . . . . ?
C12 C13 C14 C15 -178.0(3) . . . . ?
C12 C13 C20 C19 -179.8(3) . . . . ?
C21 N1 C1 Au1 -0.6(4) . . . . ?
C21 N1 C1 N2 -176.5(2) . . . . ?
C21 N1 C2 C3 176.4(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C21 C26 C25 C24 -1.0(4) . . . . ?
C16 C15 C14 C13 -2.4(4) . . . . ?
C2 N1 C1 Au1 175.4(2) . . . . ?
C2 N1 C1 N2 -0.5(3) . . . . ?
C2 N1 C21 C22 126.3(3) . . . . ?
C2 N1 C21 C26 -51.7(4) . . . . ?
C25 C26 C21 N1 178.7(3) . . . . ?
C25 C26 C21 C22 0.7(4) . . . . ?
C9 O1 C8 O2 4.0(4) . . . . ?
C9 O1 C8 C7 -175.1(2) . . . . ?
C17 C16 C19 C20 178.5(3) . . . . ?
C18 O3 C17 O4 -3.9(4) . . . . ?
C18 O3 C17 C16 174.3(2) . . . . ?
C20 C13 C14 C15 0.1(4) . . . . ?
C20 C13 C12 C11 -64.2(4) . . . . ?
C20 C13 C12 C5 114.3(3) . . . . ?
C19 C16 C17 O3 167.7(3) . . . . ?
C19 C16 C17 O4 -14.0(4) . . . . ?
