#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:18:52 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710767.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_7710767
loop_
_publ_author_name
'Barnard, Peter'
'Mather , Joel'
'Wyllie, Jessica Anne'
'Hamilton, Alex'
'Soares da Costa, Tatiana P.'
_publ_section_title
;
 Antibacterial silver and gold complexes of imidazole and 1,2,4-triazole
 derived N-heterocyclic carbenes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01657E
_journal_year                    2022
_chemical_formula_moiety         'C20 H32 Au2 N12, 2(Br), H2 O'
_chemical_formula_sum            'C20 H34 Au2 Br2 N12 O'
_chemical_formula_weight         1012.34
_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     iterative
_audit_creation_date             2021-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.8735(4)
_cell_angle_beta                 90.4278(5)
_cell_angle_gamma                112.6243(6)
_cell_formula_units_Z            2
_cell_length_a                   9.54745(7)
_cell_length_b                   9.97551(6)
_cell_length_c                   17.05412(8)
_cell_measurement_reflns_used    25868
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.1010
_cell_measurement_theta_min      4.8840
_cell_volume                     1472.227(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.083
_diffrn_reflns_theta_max         65.082
_diffrn_reflns_theta_min         4.891
_exptl_absorpt_coefficient_mu    21.953
_exptl_absorpt_correction_T_max  0.97504
_exptl_absorpt_correction_T_min  0.97504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_description       plank
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.678
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0334
_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)+(0.0501P)²+6.3854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5008
_reflns_number_total             5012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01657e2.cif
_cod_data_source_block           5b
_cod_original_cell_volume        1472.226(16)
_cod_database_code               7710767
_shelx_shelxl_version_number     2014/7
_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   0.668
_shelx_estimated_absorpt_t_min   0.353
_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, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C6(H6A,H6B), C5(H5A,H5B), C17(H17A,H17B),
 C9(H9A,H9B), C7(H7A,H7B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C4(H4), C12(H12)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
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
Au2 Au 0.61401(2) -0.00135(2) 0.16109(2) 0.01488(11) Uani 1 1 d . . . . .
Au1 Au 0.55338(2) 0.26339(2) 0.31149(2) 0.01581(11) Uani 1 1 d . . . . .
Br1 Br 0.37233(7) 0.53598(7) 0.30674(4) 0.02493(16) Uani 1 1 d . . . . .
Br2 Br 0.82187(8) 0.79583(8) 0.07300(4) 0.03218(18) Uani 1 1 d . . . . .
N11 N 0.8199(5) 0.0202(5) 0.3014(3) 0.0194(10) Uani 1 1 d . . . . .
N10 N 0.9293(6) 0.2030(5) 0.2464(3) 0.0162(10) Uani 1 1 d . . . . .
C11 C 0.7625(6) 0.4211(6) 0.3437(3) 0.0148(11) Uani 1 1 d . . . . .
N4 N 0.3483(5) 0.0029(5) 0.0640(3) 0.0157(9) Uani 1 1 d . . . . .
N5 N 0.3496(6) -0.2122(5) 0.0399(3) 0.0176(10) Uani 1 1 d . . . . .
N1 N 0.2497(5) 0.0627(6) 0.2166(3) 0.0179(10) Uani 1 1 d . . . . .
N2 N 0.3023(5) -0.0347(5) 0.3076(3) 0.0199(10) Uani 1 1 d . . . . .
N7 N 0.8809(5) 0.4662(5) 0.2966(3) 0.0167(10) Uani 1 1 d . . . . .
N12 N 0.9564(6) 0.1006(6) 0.3470(3) 0.0238(11) Uani 1 1 d . . . . .
C3 C 0.4256(6) -0.0780(7) 0.0844(3) 0.0177(12) Uani 1 1 d . . . . .
N8 N 0.8235(5) 0.4998(5) 0.4163(3) 0.0169(10) Uani 1 1 d . . . . .
C13 C 0.8012(6) 0.0787(6) 0.2401(3) 0.0155(11) Uani 1 1 d . . . . .
C1 C 0.3537(6) 0.0901(6) 0.2785(3) 0.0155(11) Uani 1 1 d . . . . .
C15 C 0.8752(7) 0.4097(6) 0.2111(3) 0.0195(12) Uani 1 1 d . . . . .
H15A H 0.9153 0.4937 0.1826 0.023 Uiso 1 1 calc R U . . .
H15B H 0.7682 0.3496 0.1902 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1702(6) -0.1402(6) 0.2666(3) 0.0252(11) Uani 1 1 d . . . . .
C19 C 0.7200(7) -0.1212(7) 0.3216(4) 0.0210(12) Uani 1 1 d . . . . .
H19A H 0.6248 -0.1635 0.2861 0.025 Uiso 1 1 calc R U . . .
H19B H 0.6928 -0.1039 0.3773 0.025 Uiso 1 1 calc R U . . .
N6 N 0.2292(6) -0.2203(6) -0.0075(3) 0.0228(11) Uani 1 1 d . . . . .
N9 N 0.9737(6) 0.5926(6) 0.4179(3) 0.0239(11) Uani 1 1 d . . . . .
C18 C 0.7066(9) 0.6391(9) 0.5066(4) 0.0335(16) Uani 1 1 d . . . . .
H18A H 0.6408 0.6385 0.4621 0.050 Uiso 1 1 calc R U . . .
H18B H 0.8008 0.7282 0.5135 0.050 Uiso 1 1 calc R U . . .
H18C H 0.6538 0.6383 0.5557 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1432(7) -0.0767(7) 0.2117(4) 0.0238(13) Uani 1 1 d . . . . .
H2 H 0.0591 -0.1220 0.1727 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2532(9) -0.4459(7) 0.0880(4) 0.0333(16) Uani 1 1 d . . . . .
H10A H 0.1527 -0.4748 0.0604 0.050 Uiso 1 1 calc R U . . .
H10B H 0.2560 -0.3924 0.1423 0.050 Uiso 1 1 calc R U . . .
H10C H 0.2728 -0.5346 0.0906 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3768(7) 0.1560(7) 0.0997(3) 0.0193(12) Uani 1 1 d . . . . .
H6A H 0.3698 0.2103 0.0573 0.023 Uiso 1 1 calc R U . . .
H6B H 0.4808 0.2051 0.1267 0.023 Uiso 1 1 calc R U . . .
C14 C 1.0205(7) 0.2124(6) 0.3111(4) 0.0208(12) Uani 1 1 d . . . . .
H14 H 1.1174 0.2897 0.3276 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2310(7) -0.0875(7) 0.0090(3) 0.0213(12) Uani 1 1 d . . . . .
H4 H 0.1599 -0.0572 -0.0141 0.026 Uiso 1 1 calc R U . . .
C12 C 1.0057(7) 0.5680(6) 0.3435(4) 0.0215(12) Uani 1 1 d . . . . .
H12 H 1.1028 0.6147 0.3248 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2609(7) 0.1606(6) 0.1598(3) 0.0188(12) Uani 1 1 d . . . . .
H5A H 0.2907 0.2632 0.1894 0.023 Uiso 1 1 calc R U . . .
H5B H 0.1599 0.1303 0.1309 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7447(7) 0.5027(7) 0.4890(4) 0.0253(13) Uani 1 1 d . . . . .
H17A H 0.8098 0.5025 0.5344 0.030 Uiso 1 1 calc R U . . .
H17B H 0.6496 0.4127 0.4830 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3730(8) -0.3477(7) 0.0433(4) 0.0254(13) Uani 1 1 d . . . . .
H9A H 0.4748 -0.3219 0.0700 0.031 Uiso 1 1 calc R U . . .
H9B H 0.3695 -0.4014 -0.0117 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3689(8) -0.0666(7) 0.3761(4) 0.0256(13) Uani 1 1 d . . . . .
H7A H 0.4769 0.0025 0.3872 0.031 Uiso 1 1 calc R U . . .
H7B H 0.3656 -0.1684 0.3630 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9683(7) 0.3163(6) 0.1958(3) 0.0179(11) Uani 1 1 d . . . . .
H16A H 0.9503 0.2671 0.1389 0.021 Uiso 1 1 calc R U . . .
H16B H 1.0778 0.3810 0.2064 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7957(8) -0.2294(7) 0.3131(4) 0.0292(14) Uani 1 1 d . . . . .
H20A H 0.8291 -0.2413 0.2591 0.044 Uiso 1 1 calc R U . . .
H20B H 0.7233 -0.3251 0.3224 0.044 Uiso 1 1 calc R U . . .
H20C H 0.8840 -0.1923 0.3522 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2853(9) -0.0518(9) 0.4493(4) 0.0384(17) Uani 1 1 d . . . . .
H8A H 0.1763 -0.1118 0.4367 0.058 Uiso 1 1 calc R U . . .
H8B H 0.3010 0.0521 0.4670 0.058 Uiso 1 1 calc R U . . .
H8C H 0.3241 -0.0861 0.4919 0.058 Uiso 1 1 calc R U . . .
O1 O 0.5903(6) 0.4941(6) 0.1539(3) 0.0387(12) Uani 1 1 d G . . . .
H1A H 0.5456 0.5146 0.1943 0.058 Uiso 1 1 d G U . . .
H1B H 0.6620 0.5724 0.1462 0.058 Uiso 1 1 d G U . . .
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
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
C3 Au2 C13 178.6(2) . . ?
C11 Au1 C1 174.1(2) . . ?
N12 N11 C19 118.3(5) . . ?
C13 N11 N12 113.8(5) . . ?
C13 N11 C19 127.8(5) . . ?
C13 N10 C14 108.7(5) . . ?
C13 N10 C16 127.8(5) . . ?
C14 N10 C16 123.4(5) . . ?
N7 C11 Au1 127.6(4) . . ?
N8 C11 Au1 129.0(4) . . ?
N8 C11 N7 103.2(5) . . ?
C3 N4 C6 126.2(5) . . ?
C4 N4 C3 108.3(5) . . ?
C4 N4 C6 125.3(5) . . ?
C3 N5 N6 113.6(5) . . ?
C3 N5 C9 127.1(5) . . ?
N6 N5 C9 119.0(5) . . ?
C1 N1 C5 125.5(5) . . ?
C2 N1 C1 108.2(5) . . ?
C2 N1 C5 126.0(5) . . ?
C1 N2 N3 113.1(5) . . ?
C1 N2 C7 127.4(5) . . ?
N3 N2 C7 119.5(5) . . ?
C11 N7 C15 125.3(5) . . ?
C12 N7 C11 108.4(5) . . ?
C12 N7 C15 126.2(5) . . ?
C14 N12 N11 102.9(5) . . ?
N4 C3 Au2 126.1(4) . . ?
N5 C3 Au2 130.7(4) . . ?
N5 C3 N4 103.2(5) . . ?
C11 N8 N9 113.8(5) . . ?
C11 N8 C17 126.8(5) . . ?
N9 N8 C17 119.3(5) . . ?
N11 C13 Au2 126.0(4) . . ?
N11 C13 N10 103.7(5) . . ?
N10 C13 Au2 130.2(4) . . ?
N1 C1 Au1 129.5(4) . . ?
N2 C1 Au1 126.6(4) . . ?
N2 C1 N1 103.5(5) . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
N7 C15 C16 110.7(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C2 N3 N2 103.4(5) . . ?
N11 C19 H19A 109.4 . . ?
N11 C19 H19B 109.4 . . ?
N11 C19 C20 111.4(5) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C4 N6 N5 103.7(5) . . ?
C12 N9 N8 103.4(5) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N1 C2 H2 124.1 . . ?
N3 C2 N1 111.8(5) . . ?
N3 C2 H2 124.1 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
N4 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
N4 C6 C5 110.2(5) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
N10 C14 H14 124.6 . . ?
N12 C14 N10 110.8(5) . . ?
N12 C14 H14 124.6 . . ?
N4 C4 H4 124.4 . . ?
N6 C4 N4 111.2(5) . . ?
N6 C4 H4 124.4 . . ?
N7 C12 H12 124.5 . . ?
N9 C12 N7 111.1(5) . . ?
N9 C12 H12 124.5 . . ?
N1 C5 C6 111.7(5) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N8 C17 C18 111.1(5) . . ?
N8 C17 H17A 109.4 . . ?
N8 C17 H17B 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N5 C9 C10 111.0(5) . . ?
N5 C9 H9A 109.4 . . ?
N5 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.6(6) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N10 C16 C15 111.9(5) . . ?
N10 C16 H16A 109.2 . . ?
N10 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1A O1 H1B 109.5 . . ?
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
Au2 C3 2.024(6) . ?
Au2 C13 2.036(5) . ?
Au1 C11 2.008(5) . ?
Au1 C1 2.013(5) . ?
N11 N12 1.383(7) . ?
N11 C13 1.323(8) . ?
N11 C19 1.468(7) . ?
N10 C13 1.353(8) . ?
N10 C14 1.368(8) . ?
N10 C16 1.475(7) . ?
C11 N7 1.368(7) . ?
C11 N8 1.339(8) . ?
N4 C3 1.366(8) . ?
N4 C6 1.462(8) . ?
N4 C4 1.365(8) . ?
N5 C3 1.338(8) . ?
N5 N6 1.368(7) . ?
N5 C9 1.462(8) . ?
N1 C1 1.361(8) . ?
N1 C2 1.358(8) . ?
N1 C5 1.466(7) . ?
N2 C1 1.336(7) . ?
N2 N3 1.378(7) . ?
N2 C7 1.463(8) . ?
N7 C15 1.463(7) . ?
N7 C12 1.367(8) . ?
N12 C14 1.307(8) . ?
N8 N9 1.372(7) . ?
N8 C17 1.457(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(8) . ?
N3 C2 1.292(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.502(9) . ?
N6 C4 1.301(8) . ?
N9 C12 1.311(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.521(9) . ?
C2 H2 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.503(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.522(8) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.503(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
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
Au1 C11 N7 C15 2.2(8) . . . . ?
Au1 C11 N7 C12 -175.4(4) . . . . ?
Au1 C11 N8 N9 176.0(4) . . . . ?
Au1 C11 N8 C17 -8.5(9) . . . . ?
N11 N12 C14 N10 0.1(7) . . . . ?
C11 N7 C15 C16 -109.3(6) . . . . ?
C11 N7 C12 N9 -1.0(7) . . . . ?
C11 N8 N9 C12 -0.7(7) . . . . ?
C11 N8 C17 C18 -100.1(7) . . . . ?
N4 C6 C5 N1 50.3(6) . . . . ?
N5 N6 C4 N4 0.6(6) . . . . ?
N2 N3 C2 N1 -0.7(7) . . . . ?
N7 C11 N8 N9 0.2(6) . . . . ?
N7 C11 N8 C17 175.7(5) . . . . ?
N7 C15 C16 N10 50.4(6) . . . . ?
N12 N11 C13 Au2 -177.9(4) . . . . ?
N12 N11 C13 N10 -0.7(6) . . . . ?
N12 N11 C19 C20 -62.0(7) . . . . ?
C3 N4 C6 C5 -100.7(6) . . . . ?
C3 N4 C4 N6 -0.6(6) . . . . ?
C3 N5 N6 C4 -0.5(6) . . . . ?
C3 N5 C9 C10 102.0(7) . . . . ?
N8 C11 N7 C15 178.1(5) . . . . ?
N8 C11 N7 C12 0.4(6) . . . . ?
N8 N9 C12 N7 1.0(6) . . . . ?
C13 N11 N12 C14 0.4(7) . . . . ?
C13 N11 C19 C20 113.1(7) . . . . ?
C13 N10 C14 N12 -0.5(7) . . . . ?
C13 N10 C16 C15 72.1(7) . . . . ?
C1 N1 C2 N3 0.8(7) . . . . ?
C1 N1 C5 C6 75.0(7) . . . . ?
C1 N2 N3 C2 0.3(7) . . . . ?
C1 N2 C7 C8 101.2(7) . . . . ?
C15 N7 C12 N9 -178.6(5) . . . . ?
N3 N2 C1 Au1 -172.6(4) . . . . ?
N3 N2 C1 N1 0.1(6) . . . . ?
N3 N2 C7 C8 -77.9(7) . . . . ?
C19 N11 N12 C14 176.1(5) . . . . ?
C19 N11 C13 Au2 6.9(8) . . . . ?
C19 N11 C13 N10 -175.9(5) . . . . ?
N6 N5 C3 Au2 -177.6(4) . . . . ?
N6 N5 C3 N4 0.2(6) . . . . ?
N6 N5 C9 C10 -71.3(7) . . . . ?
N9 N8 C17 C18 75.2(7) . . . . ?
C2 N1 C1 Au1 172.0(4) . . . . ?
C2 N1 C1 N2 -0.5(6) . . . . ?
C2 N1 C5 C6 -97.6(7) . . . . ?
C6 N4 C3 Au2 -6.9(8) . . . . ?
C6 N4 C3 N5 175.2(5) . . . . ?
C6 N4 C4 N6 -175.6(5) . . . . ?
C14 N10 C13 Au2 177.7(4) . . . . ?
C14 N10 C13 N11 0.7(6) . . . . ?
C14 N10 C16 C15 -105.5(6) . . . . ?
C4 N4 C3 Au2 178.2(4) . . . . ?
C4 N4 C3 N5 0.2(6) . . . . ?
C4 N4 C6 C5 73.4(6) . . . . ?
C12 N7 C15 C16 68.0(7) . . . . ?
C5 N1 C1 Au1 -1.7(8) . . . . ?
C5 N1 C1 N2 -174.2(5) . . . . ?
C5 N1 C2 N3 174.4(5) . . . . ?
C17 N8 N9 C12 -176.6(5) . . . . ?
C9 N5 C3 Au2 8.9(8) . . . . ?
C9 N5 C3 N4 -173.3(5) . . . . ?
C9 N5 N6 C4 173.6(5) . . . . ?
C7 N2 C1 Au1 8.3(8) . . . . ?
C7 N2 C1 N1 -178.9(5) . . . . ?
C7 N2 N3 C2 179.5(5) . . . . ?
C16 N10 C13 Au2 -0.2(8) . . . . ?
C16 N10 C13 N11 -177.2(5) . . . . ?
C16 N10 C14 N12 177.5(5) . . . . ?
