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#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/34/4063452.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_4063452
loop_
_publ_author_name
'Gaillard, Sylvain'
'Slawin, Alexandra M. Z.'
'Bonura, Allen T.'
'Stevens, Edwin D.'
'Nolan, Steven P.'
_publ_section_title
;
 Synthetic and Structural Studies of [AuCl3(NHC)] Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              394
_journal_paper_doi               10.1021/om900814e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C27 H32 Au Cl3 N2,(C H2 Cl2)0.5'
_chemical_formula_sum            'C27.5 H39 Au Cl4 N2'
_chemical_formula_weight         736.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.749(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.624(3)
_cell_length_b                   16.102(4)
_cell_length_c                   19.124(4)
_cell_measurement_reflns_used    10523
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.7624
_cell_measurement_theta_min      2.3202
_cell_volume                     3224.3(14)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    4.912
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         2.518
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+17.9544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                4892
_reflns_number_total             5865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900814e_si_002.cif
_cod_data_source_block           AuCl3(SIPr)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        3224.2(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C27.50 H39 Au Cl4 N2'
_cod_database_code               4063452
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.86418(3) 1.032775(18) 0.298127(16) 0.02839(15) Uani 1 1 d . . .
Cl1 Cl 0.8139(2) 1.16639(14) 0.32785(14) 0.0490(6) Uani 1 1 d . . .
Cl2 Cl 0.6567(2) 0.99454(15) 0.29166(14) 0.0454(6) Uani 1 1 d . . .
Cl3 Cl 1.0727(2) 1.06919(15) 0.30713(13) 0.0433(5) Uani 1 1 d . . .
C1 C 0.8999(7) 0.9185(5) 0.2640(4) 0.0276(17) Uani 1 1 d . . .
N2 N 0.8885(6) 0.8474(4) 0.2990(3) 0.0287(15) Uani 1 1 d . . .
C3 C 0.9284(10) 0.7768(5) 0.2578(5) 0.044(2) Uani 1 1 d . . .
H3A H 0.8679 0.7297 0.2558 0.053 Uiso 1 1 calc R . .
H3B H 1.0153 0.7573 0.2782 0.053 Uiso 1 1 calc R . .
C4 C 0.9252(8) 0.8153(5) 0.1849(4) 0.0318(19) Uani 1 1 d . . .
H4A H 0.9996 0.7976 0.1636 0.038 Uiso 1 1 calc R . .
H4B H 0.8456 0.8008 0.1523 0.038 Uiso 1 1 calc R . .
N5 N 0.9308(6) 0.9046(4) 0.2013(3) 0.0286(15) Uani 1 1 d . . .
C6 C 0.8729(8) 0.8368(5) 0.3716(4) 0.0318(18) Uani 1 1 d . . .
C7 C 0.9777(8) 0.8514(5) 0.4263(5) 0.0334(19) Uani 1 1 d . . .
C8 C 0.9586(10) 0.8379(6) 0.4954(5) 0.048(2) Uani 1 1 d . . .
H8A H 1.0266 0.8483 0.5335 0.058 Uiso 1 1 calc R . .
C9 C 0.8433(11) 0.8097(7) 0.5100(6) 0.056(3) Uani 1 1 d . . .
H9A H 0.8324 0.8013 0.5578 0.067 Uiso 1 1 calc R . .
C10 C 0.7449(10) 0.7939(6) 0.4560(6) 0.052(3) Uani 1 1 d . . .
H10A H 0.6666 0.7735 0.4670 0.062 Uiso 1 1 calc R . .
C11 C 0.7557(8) 0.8068(5) 0.3851(5) 0.0341(19) Uani 1 1 d . . .
C12 C 1.1077(8) 0.8766(6) 0.4130(6) 0.049(2) Uani 1 1 d . . .
H12A H 1.1000 0.8964 0.3629 0.059 Uiso 1 1 calc R . .
C13 C 1.1971(10) 0.8011(8) 0.4229(8) 0.078(4) Uani 1 1 d . . .
H13A H 1.1615 0.7569 0.3902 0.117 Uiso 1 1 calc R . .
H13B H 1.2056 0.7811 0.4718 0.117 Uiso 1 1 calc R . .
H13C H 1.2812 0.8172 0.4129 0.117 Uiso 1 1 calc R . .
C14 C 1.1634(12) 0.9475(8) 0.4632(7) 0.071(4) Uani 1 1 d . . .
H14A H 1.1065 0.9958 0.4556 0.107 Uiso 1 1 calc R . .
H14B H 1.2479 0.9629 0.4532 0.107 Uiso 1 1 calc R . .
H14C H 1.1712 0.9289 0.5125 0.107 Uiso 1 1 calc R . .
C15 C 0.6451(8) 0.7841(6) 0.3267(5) 0.045(2) Uani 1 1 d . . .
H15A H 0.6602 0.8100 0.2813 0.054 Uiso 1 1 calc R . .
C16 C 0.5159(9) 0.8145(8) 0.3424(7) 0.075(4) Uani 1 1 d . . .
H16A H 0.5184 0.8749 0.3485 0.112 Uiso 1 1 calc R . .
H16B H 0.4985 0.7882 0.3860 0.112 Uiso 1 1 calc R . .
H16C H 0.4484 0.7997 0.3028 0.112 Uiso 1 1 calc R . .
C17 C 0.6384(10) 0.6901(7) 0.3169(7) 0.064(3) Uani 1 1 d . . .
H17A H 0.7199 0.6698 0.3060 0.096 Uiso 1 1 calc R . .
H17B H 0.5696 0.6762 0.2777 0.096 Uiso 1 1 calc R . .
H17C H 0.6214 0.6639 0.3606 0.096 Uiso 1 1 calc R . .
C18 C 0.9575(8) 0.9674(4) 0.1520(4) 0.0258(18) Uani 1 1 d . . .
C19 C 0.8562(8) 1.0117(5) 0.1114(4) 0.0316(18) Uani 1 1 d . . .
C20 C 0.8885(9) 1.0750(6) 0.0693(5) 0.044(2) Uani 1 1 d . . .
H20A H 0.8225 1.1083 0.0437 0.052 Uiso 1 1 calc R . .
C21 C 1.0144(9) 1.0918(6) 0.0632(5) 0.042(2) Uani 1 1 d . . .
H21A H 1.0340 1.1365 0.0345 0.051 Uiso 1 1 calc R . .
C22 C 1.1096(9) 1.0432(5) 0.0987(5) 0.037(2) Uani 1 1 d . . .
H22A H 1.1953 1.0530 0.0927 0.045 Uiso 1 1 calc R . .
C23 C 1.0837(8) 0.9798(5) 0.1436(4) 0.0309(18) Uani 1 1 d . . .
C24 C 0.7163(8) 0.9914(7) 0.1117(5) 0.043(2) Uani 1 1 d . . .
H24A H 0.7110 0.9563 0.1542 0.052 Uiso 1 1 calc R . .
C25 C 0.6335(10) 1.0667(8) 0.1144(7) 0.068(3) Uani 1 1 d . . .
H25A H 0.6656 1.0990 0.1572 0.101 Uiso 1 1 calc R . .
H25B H 0.5456 1.0491 0.1155 0.101 Uiso 1 1 calc R . .
H25C H 0.6355 1.1011 0.0723 0.101 Uiso 1 1 calc R . .
C26 C 0.6655(9) 0.9403(8) 0.0447(6) 0.056(3) Uani 1 1 d . . .
H26A H 0.5756 0.9264 0.0442 0.084 Uiso 1 1 calc R . .
H26B H 0.7154 0.8891 0.0449 0.084 Uiso 1 1 calc R . .
H26C H 0.6733 0.9730 0.0024 0.084 Uiso 1 1 calc R . .
C27 C 1.1939(8) 0.9253(6) 0.1802(5) 0.041(2) Uani 1 1 d . . .
H27A H 1.1613 0.8898 0.2162 0.049 Uiso 1 1 calc R . .
C28 C 1.2380(10) 0.8688(7) 0.1252(6) 0.059(3) Uani 1 1 d . . .
H28A H 1.1654 0.8362 0.1012 0.088 Uiso 1 1 calc R . .
H28B H 1.3045 0.8312 0.1488 0.088 Uiso 1 1 calc R . .
H28C H 1.2725 0.9025 0.0902 0.088 Uiso 1 1 calc R . .
C29 C 1.3074(10) 0.9758(7) 0.2181(7) 0.063(3) Uani 1 1 d . . .
H29A H 1.2790 1.0119 0.2536 0.095 Uiso 1 1 calc R . .
H29B H 1.3421 1.0098 0.1834 0.095 Uiso 1 1 calc R . .
H29C H 1.3736 0.9379 0.2415 0.095 Uiso 1 1 calc R . .
C31 C 0.492(2) 0.6465(14) 0.1068(15) 0.077(8) Uani 0.50 1 d P . .
H31A H 0.4926 0.6267 0.1558 0.092 Uiso 0.50 1 calc PR . .
H31B H 0.4018 0.6512 0.0840 0.092 Uiso 0.50 1 calc PR . .
Cl4 Cl 0.5492(10) 0.5806(4) 0.0696(7) 0.168(6) Uani 0.50 1 d P . .
Cl5 Cl 0.5531(6) 0.7447(3) 0.1133(4) 0.080(2) Uani 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
C1 Au1 Cl3 91.5(2) . . ?
C1 Au1 Cl2 88.2(2) . . ?
Cl3 Au1 Cl2 178.58(9) . . ?
C1 Au1 Cl1 175.2(2) . . ?
Cl3 Au1 Cl1 90.25(9) . . ?
Cl2 Au1 Cl1 90.17(9) . . ?
N5 C1 N2 111.5(7) . . ?
N5 C1 Au1 122.8(6) . . ?
N2 C1 Au1 125.5(5) . . ?
C1 N2 C6 128.2(7) . . ?
C1 N2 C3 109.3(6) . . ?
C6 N2 C3 120.8(7) . . ?
N2 C3 C4 102.1(6) . . ?
N2 C3 H3A 111.4 . . ?
C4 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
N5 C4 C3 102.1(6) . . ?
N5 C4 H4A 111.4 . . ?
C3 C4 H4A 111.4 . . ?
N5 C4 H4B 111.4 . . ?
C3 C4 H4B 111.4 . . ?
H4A C4 H4B 109.2 . . ?
C1 N5 C18 125.7(7) . . ?
C1 N5 C4 110.8(6) . . ?
C18 N5 C4 123.4(6) . . ?
C11 C6 C7 122.4(8) . . ?
C11 C6 N2 118.1(8) . . ?
C7 C6 N2 119.4(7) . . ?
C8 C7 C6 117.0(8) . . ?
C8 C7 C12 119.4(8) . . ?
C6 C7 C12 123.5(8) . . ?
C9 C8 C7 121.6(9) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C10 C9 C8 120.1(9) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 121.9(9) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C10 C11 C6 116.9(9) . . ?
C10 C11 C15 119.8(8) . . ?
C6 C11 C15 123.3(8) . . ?
C7 C12 C13 109.5(8) . . ?
C7 C12 C14 111.1(9) . . ?
C13 C12 C14 110.2(9) . . ?
C7 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C14 C12 H12A 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 110.0(8) . . ?
C11 C15 C16 112.6(9) . . ?
C17 C15 C16 108.4(8) . . ?
C11 C15 H15A 108.6 . . ?
C17 C15 H15A 108.6 . . ?
C16 C15 H15A 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.6(7) . . ?
C23 C18 N5 118.4(7) . . ?
C19 C18 N5 119.9(7) . . ?
C20 C19 C18 117.0(8) . . ?
C20 C19 C24 120.0(8) . . ?
C18 C19 C24 122.9(8) . . ?
C19 C20 C21 122.2(9) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C21 C22 C23 121.4(8) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C22 C23 C18 118.1(8) . . ?
C22 C23 C27 119.1(8) . . ?
C18 C23 C27 122.8(7) . . ?
C25 C24 C19 113.8(9) . . ?
C25 C24 C26 109.6(9) . . ?
C19 C24 C26 108.4(7) . . ?
C25 C24 H24A 108.3 . . ?
C19 C24 H24A 108.3 . . ?
C26 C24 H24A 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 109.5(8) . . ?
C28 C27 C23 109.0(8) . . ?
C29 C27 C23 113.1(8) . . ?
C28 C27 H27A 108.4 . . ?
C29 C27 H27A 108.4 . . ?
C23 C27 H27A 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl4 C31 Cl5 121.8(12) . . ?
Cl4 C31 H31A 106.9 . . ?
Cl5 C31 H31A 106.9 . . ?
Cl4 C31 H31B 106.9 . . ?
Cl5 C31 H31B 106.9 . . ?
H31A C31 H31B 106.7 . . ?
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 C1 2.010(8) . ?
Au1 Cl3 2.270(2) . ?
Au1 Cl2 2.272(2) . ?
Au1 Cl1 2.311(2) . ?
C1 N5 1.314(10) . ?
C1 N2 1.341(10) . ?
N2 C6 1.437(10) . ?
N2 C3 1.486(10) . ?
C3 C4 1.521(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N5 1.470(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C18 1.444(10) . ?
C6 C11 1.398(11) . ?
C6 C7 1.413(12) . ?
C7 C8 1.387(12) . ?
C7 C12 1.502(12) . ?
C8 C9 1.379(14) . ?
C8 H8A 0.9500 . ?
C9 C10 1.363(15) . ?
C9 H9A 0.9500 . ?
C10 C11 1.397(13) . ?
C10 H10A 0.9500 . ?
C11 C15 1.523(13) . ?
C12 C13 1.533(14) . ?
C12 C14 1.544(15) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.525(14) . ?
C15 C16 1.533(13) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.392(11) . ?
C18 C19 1.409(12) . ?
C19 C20 1.377(12) . ?
C19 C24 1.523(12) . ?
C20 C21 1.388(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.365(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(11) . ?
C22 H22A 0.9500 . ?
C23 C27 1.533(12) . ?
C24 C25 1.504(15) . ?
C24 C26 1.541(14) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(14) . ?
C27 C29 1.530(14) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 Cl4 1.46(2) . ?
C31 Cl5 1.70(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
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
Cl3 Au1 C1 N5 -69.7(6) . . . . ?
Cl2 Au1 C1 N5 111.7(6) . . . . ?
Cl3 Au1 C1 N2 114.5(7) . . . . ?
Cl2 Au1 C1 N2 -64.1(7) . . . . ?
N5 C1 N2 C6 171.0(7) . . . . ?
Au1 C1 N2 C6 -12.8(11) . . . . ?
N5 C1 N2 C3 6.0(9) . . . . ?
Au1 C1 N2 C3 -177.8(6) . . . . ?
C1 N2 C3 C4 -16.5(9) . . . . ?
C6 N2 C3 C4 177.2(7) . . . . ?
N2 C3 C4 N5 19.6(8) . . . . ?
N2 C1 N5 C18 -176.3(7) . . . . ?
Au1 C1 N5 C18 7.4(11) . . . . ?
N2 C1 N5 C4 8.1(9) . . . . ?
Au1 C1 N5 C4 -168.2(5) . . . . ?
C3 C4 N5 C1 -17.9(9) . . . . ?
C3 C4 N5 C18 166.4(7) . . . . ?
C1 N2 C6 C11 111.4(9) . . . . ?
C3 N2 C6 C11 -85.1(10) . . . . ?
C1 N2 C6 C7 -72.7(11) . . . . ?
C3 N2 C6 C7 90.7(10) . . . . ?
C11 C6 C7 C8 -2.5(12) . . . . ?
N2 C6 C7 C8 -178.2(8) . . . . ?
C11 C6 C7 C12 174.6(8) . . . . ?
N2 C6 C7 C12 -1.1(12) . . . . ?
C6 C7 C8 C9 1.3(14) . . . . ?
C12 C7 C8 C9 -175.9(9) . . . . ?
C7 C8 C9 C10 0.5(16) . . . . ?
C8 C9 C10 C11 -1.2(16) . . . . ?
C9 C10 C11 C6 0.1(14) . . . . ?
C9 C10 C11 C15 177.0(9) . . . . ?
C7 C6 C11 C10 1.8(12) . . . . ?
N2 C6 C11 C10 177.5(8) . . . . ?
C7 C6 C11 C15 -175.0(8) . . . . ?
N2 C6 C11 C15 0.7(12) . . . . ?
C8 C7 C12 C13 74.6(12) . . . . ?
C6 C7 C12 C13 -102.4(11) . . . . ?
C8 C7 C12 C14 -47.4(12) . . . . ?
C6 C7 C12 C14 135.6(9) . . . . ?
C10 C11 C15 C17 -75.2(11) . . . . ?
C6 C11 C15 C17 101.5(10) . . . . ?
C10 C11 C15 C16 45.9(12) . . . . ?
C6 C11 C15 C16 -137.4(9) . . . . ?
C1 N5 C18 C23 106.0(9) . . . . ?
C4 N5 C18 C23 -78.9(10) . . . . ?
C1 N5 C18 C19 -76.9(10) . . . . ?
C4 N5 C18 C19 98.2(9) . . . . ?
C23 C18 C19 C20 -7.8(12) . . . . ?
N5 C18 C19 C20 175.2(8) . . . . ?
C23 C18 C19 C24 171.3(8) . . . . ?
N5 C18 C19 C24 -5.8(12) . . . . ?
C18 C19 C20 C21 4.0(14) . . . . ?
C24 C19 C20 C21 -175.1(9) . . . . ?
C19 C20 C21 C22 1.3(15) . . . . ?
C20 C21 C22 C23 -3.0(14) . . . . ?
C21 C22 C23 C18 -0.7(13) . . . . ?
C21 C22 C23 C27 178.0(9) . . . . ?
C19 C18 C23 C22 6.2(12) . . . . ?
N5 C18 C23 C22 -176.7(7) . . . . ?
C19 C18 C23 C27 -172.4(8) . . . . ?
N5 C18 C23 C27 4.7(12) . . . . ?
C20 C19 C24 C25 -43.5(12) . . . . ?
C18 C19 C24 C25 137.4(9) . . . . ?
C20 C19 C24 C26 78.7(11) . . . . ?
C18 C19 C24 C26 -100.4(10) . . . . ?
C22 C23 C27 C28 -71.6(10) . . . . ?
C18 C23 C27 C28 107.0(9) . . . . ?
C22 C23 C27 C29 50.5(12) . . . . ?
C18 C23 C27 C29 -130.9(9) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139097045
