# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Alfonso Castineiras'
_publ_contact_author_email       ALFONSO.CASTINEIRAS@USC.ES

_publ_section_title              
;
Stabilization of gold(I) and gold(III) complexes by
pyridil bis{3-hexamethylene-iminylthiosemicarbazone}: Spectroscopic,
structural and computational study
;
loop_
_publ_author_name
'Alfonso Castineiras'
'Stefanie Dehnen'
'Andreas Fuchs'
'Isabel Garcia-Santos'
'Paloma Sevillano'

# Attachment 'B811897C_end_cif.txt'

data_05gs07
_database_code_depnum_ccdc_archive 'CCDC 666946'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 Au2 N16 S4, S8, 6(H2 O), 2(Cl)'
_chemical_formula_sum            'C52 H80 Au2 Cl2 N16 O6 S12'
_chemical_formula_weight         1874.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 '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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   14.8119(14)
_cell_length_b                   14.8119(14)
_cell_length_c                   32.741(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7183.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    912
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      21.89

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3744
_exptl_absorpt_coefficient_mu    4.560
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.3322
_exptl_absorpt_correction_T_max  0.7118
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker,
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7956
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3989
_reflns_number_gt                2873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Due to the data being collected at room temperature, and the
common occurrence of water molecules rotating and moving about their
positions, it is difficult to locate the hydrogens on the water molecules
accurately, particularly for disordered molecules. As a result, the hydrogen
atoms of the water molecules, O(1) and O(2), were not located.

The considerable disorder of O(2), shown by the large values of its
anisotropic displacement thermal parameters, was modelled in two ways in
alternative final refinements: 1) by setting the occupancies of the
positions of this water molecule to 0.5 (since an occupancy close to this
value emerged for O(2) from a previous refinement); and 2) by setting the
occupancies to 0.25 (since O(2) is close to a four-fold rotation axis and
belongs to a cluster of four water molecules). The R factors and
parameter errors were considerably better with the occupancies of 0.5.

The structure contains solvent accessible voids of 76.00 A3 at 0, 0, 0 and
1/2, 1/2, 1/2, which was investigated with the use of SQUEEZE implemented
in PLATON. The results of the investigation were negative. Total potential
solvent area vol. 152.0 A3 per unit cell vol. 7183.1 A3 (2.1%).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(12)
_refine_ls_number_reflns         3989
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.355803(17) -0.144197(17) 0.2500 0.04059(14) Uani 1 2 d S . .
S1 S 0.35936(15) -0.17227(13) 0.18150(7) 0.0482(5) Uani 1 1 d . . .
N11 N 0.3992(5) 0.1817(5) 0.1623(2) 0.0491(18) Uani 1 1 d . . .
N12 N 0.3853(4) 0.0213(4) 0.21301(18) 0.0345(14) Uani 1 1 d . . .
N13 N 0.3835(4) 0.0091(4) 0.17197(19) 0.0410(15) Uani 1 1 d . . .
H13A H 0.4037 0.0587 0.1622 0.049 Uiso 1 1 d R . .
N14 N 0.3800(4) -0.0773(4) 0.1147(2) 0.0466(17) Uani 1 1 d . . .
C11 C 0.4038(6) 0.2568(6) 0.1405(3) 0.062(3) Uani 1 1 d . . .
H11 H 0.4076 0.2528 0.1122 0.074 Uiso 1 1 d R . .
C12 C 0.4040(6) 0.3426(6) 0.1588(3) 0.061(3) Uani 1 1 d . . .
H12 H 0.4092 0.3947 0.1432 0.073 Uiso 1 1 d R . .
C13 C 0.3948(6) 0.3472(6) 0.1996(3) 0.052(2) Uani 1 1 d . . .
H13 H 0.3922 0.4034 0.2122 0.062 Uiso 1 1 d R . .
C14 C 0.3914(5) 0.2723(5) 0.2220(3) 0.046(2) Uani 1 1 d . . .
H14 H 0.3870 0.2763 0.2503 0.055 Uiso 1 1 d R . .
C15 C 0.3937(5) 0.1883(6) 0.2029(3) 0.0409(19) Uani 1 1 d . . .
C16 C 0.3915(5) 0.1038(6) 0.2273(2) 0.0349(14) Uani 1 1 d . . .
C17 C 0.3751(5) -0.0734(5) 0.1552(3) 0.0425(19) Uani 1 1 d . . .
C18 C 0.3740(7) -0.1628(6) 0.0919(3) 0.061(3) Uani 1 1 d . . .
H18A H 0.3937 -0.2118 0.1095 0.074 Uiso 1 1 d R . .
H18B H 0.4146 -0.1603 0.0687 0.074 Uiso 1 1 d R . .
C19 C 0.2795(8) -0.1825(7) 0.0770(4) 0.077(4) Uani 1 1 d . . .
H19A H 0.2799 -0.2388 0.0619 0.092 Uiso 1 1 d R . .
H19B H 0.2401 -0.1903 0.1004 0.092 Uiso 1 1 d R . .
C20 C 0.2437(10) -0.1085(11) 0.0501(6) 0.122(6) Uani 1 1 d . . .
H20A H 0.2861 -0.0987 0.0279 0.147 Uiso 1 1 d R . .
H20B H 0.1884 -0.1311 0.0380 0.147 Uiso 1 1 d R . .
C21 C 0.2215(9) -0.0242(13) 0.0671(5) 0.114(6) Uani 1 1 d . . .
H21A H 0.1873 -0.0359 0.0918 0.137 Uiso 1 1 d R . .
H21B H 0.1809 0.0065 0.0484 0.137 Uiso 1 1 d R . .
C22 C 0.2965(7) 0.0461(8) 0.0778(4) 0.086(4) Uani 1 1 d . . .
H22A H 0.3047 0.0876 0.0552 0.104 Uiso 1 1 d R . .
H22B H 0.2762 0.0810 0.1012 0.104 Uiso 1 1 d R . .
C23 C 0.3860(7) 0.0047(7) 0.0889(3) 0.063(3) Uani 1 1 d . . .
H23A H 0.4164 -0.0108 0.0636 0.076 Uiso 1 1 d R . .
H23B H 0.4229 0.0491 0.1029 0.076 Uiso 1 1 d R . .
S11 S 0.03127(15) 0.15557(15) 0.19671(9) 0.0546(6) Uani 1 1 d . . .
S12 S 0.13191(17) 0.08774(16) 0.16748(9) 0.0578(7) Uani 1 1 d . . .
Cl1 Cl 0.1101(6) 0.5000 0.0000 0.195(4) Uani 1 2 d S . .
O1 O 0.4030(7) 0.2788(10) 0.0259(4) 0.149(5) Uani 1 1 d . . .
O2 O 0.417(2) 0.467(2) 0.0682(5) 0.166(12) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.04272(16) 0.04272(16) 0.0363(2) 0.0011(2) -0.0011(2) 0.00289(15)
S1 0.0637(13) 0.0412(10) 0.0396(12) -0.0035(8) -0.0054(10) 0.0035(10)
N11 0.058(4) 0.049(4) 0.041(5) 0.006(3) -0.005(3) -0.007(4)
N12 0.037(3) 0.040(3) 0.026(3) -0.004(3) 0.000(3) -0.006(3)
N13 0.043(4) 0.041(3) 0.038(4) -0.005(3) -0.002(3) -0.010(3)
N14 0.061(4) 0.046(4) 0.033(4) -0.003(3) -0.001(3) 0.000(3)
C11 0.063(6) 0.067(7) 0.054(7) 0.023(5) -0.003(4) -0.006(5)
C12 0.051(5) 0.041(5) 0.092(9) 0.025(5) -0.008(5) -0.002(4)
C13 0.063(5) 0.040(5) 0.053(6) 0.003(4) -0.005(5) -0.004(4)
C14 0.046(5) 0.038(4) 0.052(6) -0.003(4) -0.018(4) -0.003(3)
C15 0.027(3) 0.046(4) 0.050(6) 0.005(4) -0.007(3) -0.007(3)
C16 0.023(4) 0.049(5) 0.033(3) -0.007(4) 0.003(3) -0.002(2)
C17 0.044(4) 0.046(4) 0.037(5) -0.006(3) -0.003(3) 0.002(3)
C18 0.094(7) 0.059(5) 0.030(5) -0.013(4) 0.010(4) 0.000(5)
C19 0.101(9) 0.070(7) 0.060(7) -0.022(6) -0.005(6) -0.018(7)
C20 0.105(12) 0.129(14) 0.133(16) -0.043(11) -0.054(10) 0.009(10)
C21 0.060(8) 0.142(15) 0.142(14) 0.002(12) -0.024(9) 0.016(8)
C22 0.066(7) 0.083(8) 0.110(11) 0.037(8) -0.003(7) 0.013(6)
C23 0.085(7) 0.071(6) 0.034(5) -0.004(5) 0.008(5) -0.013(6)
S11 0.0504(12) 0.0428(12) 0.0707(16) -0.0066(11) 0.0002(11) -0.0029(9)
S12 0.0486(14) 0.0513(12) 0.0734(18) 0.0078(11) 0.0152(13) -0.0038(10)
Cl1 0.198(8) 0.230(9) 0.158(7) 0.097(8) 0.000 0.000
O1 0.105(8) 0.222(12) 0.120(10) 0.016(9) 0.033(7) -0.038(8)
O2 0.27(3) 0.17(3) 0.060(12) 0.017(15) 0.049(16) 0.05(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S1 2.282(2) . y
Au1 S1 2.282(2) 14_545 y
Au1 N12 2.769(6) . y
Au1 Au1 6.0410(9) 3_655 y
S1 C17 1.714(9) . ?
N11 C11 1.325(11) . ?
N11 C15 1.335(11) . ?
N12 C16 1.313(10) . ?
N12 N13 1.356(8) . ?
N13 C17 1.345(10) . ?
N13 H13A 0.8565 . ?
N14 C17 1.329(10) . ?
N14 C18 1.473(11) . ?
N14 C23 1.482(12) . ?
C11 C12 1.406(14) . ?
C11 H11 0.9302 . ?
C12 C13 1.344(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.331(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.484(12) . ?
C16 C16 1.489(13) 16 ?
C18 C19 1.512(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9698 . ?
C19 C20 1.504(19) . ?
C19 H19A 0.9701 . ?
C19 H19B 0.9699 . ?
C20 C21 1.41(2) . ?
C20 H20A 0.9701 . ?
C20 H20B 0.9700 . ?
C21 C22 1.56(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9698 . ?
C22 C23 1.505(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9702 . ?
C23 H23A 0.9702 . ?
C23 H23B 0.9699 . ?
S11 S12 2.036(3) 2 ?
S11 S12 2.036(3) . ?
S12 S11 2.036(3) 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
S1 Au1 S1 167.07(11) . 14_545 y
S1 Au1 N12 74.20(13) . . y
S1 Au1 N12 116.00(13) 14_545 . y
S1 Au1 Au1 96.46(6) . 3_655 ?
S1 Au1 Au1 96.46(6) 14_545 3_655 ?
N12 Au1 Au1 42.46(12) . 3_655 ?
C17 S1 Au1 109.9(3) . . ?
C11 N11 C15 118.6(8) . . ?
C16 N12 N13 118.6(6) . . ?
C16 N12 Au1 132.8(5) . . ?
N13 N12 Au1 108.2(4) . . ?
C17 N13 N12 121.8(7) . . ?
C17 N13 H13A 131.3 . . ?
N12 N13 H13A 104.4 . . ?
C17 N14 C18 122.6(7) . . ?
C17 N14 C23 122.5(7) . . ?
C18 N14 C23 114.8(7) . . ?
N11 C11 C12 121.9(10) . . ?
N11 C11 H11 119.2 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 118.1(9) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C12 120.6(9) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.7(9) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.3 . . ?
N11 C15 C14 120.9(8) . . ?
N11 C15 C16 118.4(7) . . ?
C14 C15 C16 120.7(8) . . ?
N12 C16 C15 126.5(7) . . ?
N12 C16 C16 113.7(8) . 16 ?
C15 C16 C16 119.8(8) . 16 ?
N14 C17 N13 116.1(7) . . ?
N14 C17 S1 118.1(6) . . ?
N13 C17 S1 125.7(6) . . ?
N14 C18 C19 112.7(8) . . ?
N14 C18 H18A 109.0 . . ?
C19 C18 H18A 108.9 . . ?
N14 C18 H18B 109.1 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 112.0(10) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 119.8(15) . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 105.8 . . ?
C19 C20 H20B 106.6 . . ?
H20A C20 H20B 107.0 . . ?
C20 C21 C22 121.0(13) . . ?
C20 C21 H21A 107.1 . . ?
C22 C21 H21A 107.6 . . ?
C20 C21 H21B 108.1 . . ?
C22 C21 H21B 105.7 . . ?
H21A C21 H21B 106.6 . . ?
C23 C22 C21 114.1(10) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22B 107.4 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.6 . . ?
N14 C23 C22 114.8(9) . . ?
N14 C23 H23A 108.7 . . ?
C22 C23 H23A 107.4 . . ?
N14 C23 H23B 108.6 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 107.6 . . ?
S12 S11 S12 109.15(19) 2 . ?
S11 S12 S11 109.41(18) 4 . ?

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
S1 Au1 S1 C17 142.3(3) 14_545 . . . ?
N12 Au1 S1 C17 -1.2(3) . . . . ?
Au1 Au1 S1 C17 -37.7(3) 3_655 . . . ?
S1 Au1 N12 C16 175.8(7) . . . . ?
S1 Au1 N12 C16 4.3(7) 14_545 . . . ?
Au1 Au1 N12 C16 -65.3(6) 3_655 . . . ?
S1 Au1 N12 N13 3.1(4) . . . . ?
S1 Au1 N12 N13 -168.4(4) 14_545 . . . ?
Au1 Au1 N12 N13 121.9(5) 3_655 . . . ?
C16 N12 N13 C17 -178.4(7) . . . . ?
Au1 N12 N13 C17 -4.5(8) . . . . ?
C15 N11 C11 C12 0.7(13) . . . . ?
N11 C11 C12 C13 -3.3(14) . . . . ?
C11 C12 C13 C14 4.2(14) . . . . ?
C12 C13 C14 C15 -2.6(13) . . . . ?
C11 N11 C15 C14 1.0(13) . . . . ?
C11 N11 C15 C16 -178.1(7) . . . . ?
C13 C14 C15 N11 -0.1(12) . . . . ?
C13 C14 C15 C16 179.0(8) . . . . ?
N13 N12 C16 C15 2.2(11) . . . . ?
Au1 N12 C16 C15 -169.9(5) . . . . ?
N13 N12 C16 C16 -178.0(7) . . . 16 ?
Au1 N12 C16 C16 9.8(11) . . . 16 ?
N11 C15 C16 N12 -7.3(12) . . . . ?
C14 C15 C16 N12 173.5(8) . . . . ?
N11 C15 C16 C16 172.9(8) . . . 16 ?
C14 C15 C16 C16 -6.2(12) . . . 16 ?
C18 N14 C17 N13 178.7(7) . . . . ?
C23 N14 C17 N13 -5.4(12) . . . . ?
C18 N14 C17 S1 -1.1(11) . . . . ?
C23 N14 C17 S1 174.8(6) . . . . ?
N12 N13 C17 N14 -175.8(7) . . . . ?
N12 N13 C17 S1 4.0(11) . . . . ?
Au1 S1 C17 N14 179.2(5) . . . . ?
Au1 S1 C17 N13 -0.6(8) . . . . ?
C17 N14 C18 C19 95.3(10) . . . . ?
C23 N14 C18 C19 -80.9(10) . . . . ?
N14 C18 C19 C20 58.0(13) . . . . ?
C18 C19 C20 C21 -70.4(18) . . . . ?
C19 C20 C21 C22 78(2) . . . . ?
C20 C21 C22 C23 -29(2) . . . . ?
C17 N14 C23 C22 -86.3(12) . . . . ?
C18 N14 C23 C22 89.9(11) . . . . ?
C21 C22 C23 N14 -40.3(15) . . . . ?
S12 S11 S12 S11 -97.21(19) 2 . . 4 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13A N11 0.86 1.82 2.586(10) 147.6 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.235