# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sh85

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Au(CS2N3)2]AsPh4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 As, C2 Au N6 S4'
_chemical_formula_sum            'C26 H20 As Au N6 S4'
_chemical_formula_weight         816.61

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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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'

_cell_length_a                   12.5645(4)
_cell_length_b                   7.0981(2)
_cell_length_c                   33.1512(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0230(10)
_cell_angle_gamma                90.00
_cell_volume                     2777.85(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    6512
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.40

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    6.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(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 SMART ApexII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            23529
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6379
_reflns_number_gt                5257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_cell_refinement       SAINT
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/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_number_reflns         6379
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_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 1.027563(11) 0.856533(19) 0.467658(4) 0.01537(4) Uani 1 1 d . . .
C1 C 0.8719(3) 0.8556(5) 0.37059(11) 0.0161(7) Uani 1 1 d . . .
C2 C 1.1821(3) 0.5053(5) 0.50335(11) 0.0173(8) Uani 1 1 d . . .
S1 S 0.94858(8) 1.02590(12) 0.40549(3) 0.01793(19) Uani 1 1 d . . .
S2 S 0.84891(9) 0.63100(14) 0.38490(3) 0.0283(2) Uani 1 1 d . . .
S3 S 1.12295(8) 0.67622(13) 0.52603(3) 0.0190(2) Uani 1 1 d . . .
S4 S 1.13607(8) 0.44211(13) 0.45027(3) 0.01894(19) Uani 1 1 d . . .
N1 N 0.8204(3) 0.8836(4) 0.32919(9) 0.0219(7) Uani 1 1 d . . .
N2 N 0.7637(3) 0.7268(5) 0.30929(10) 0.0265(8) Uani 1 1 d . . .
N3 N 0.7688(3) 0.5821(5) 0.33339(10) 0.0294(8) Uani 1 1 d . . .
N4 N 1.2693(3) 0.3992(4) 0.52563(10) 0.0267(8) Uani 1 1 d . . .
N5 N 1.2981(3) 0.2747(5) 0.49979(10) 0.0289(8) Uani 1 1 d . . .
N6 N 1.2384(3) 0.2790(4) 0.45972(10) 0.0235(7) Uani 1 1 d . . .
As1 As 0.34922(3) 0.44900(5) 0.348056(10) 0.01203(8) Uani 1 1 d . . .
C3 C 0.3314(3) 0.6058(5) 0.39200(10) 0.0134(7) Uani 1 1 d . . .
C4 C 0.2469(3) 0.7439(5) 0.38100(11) 0.0175(8) Uani 1 1 d . . .
H4B H 0.1972 0.7561 0.3522 0.021 Uiso 1 1 calc R . .
C5 C 0.2366(3) 0.8621(5) 0.41252(11) 0.0184(7) Uani 1 1 d . . .
H5B H 0.1798 0.9569 0.4055 0.022 Uiso 1 1 calc R . .
C6 C 0.3099(3) 0.8422(5) 0.45479(11) 0.0186(8) Uani 1 1 d . . .
H6B H 0.3013 0.9211 0.4766 0.022 Uiso 1 1 calc R . .
C7 C 0.3949(3) 0.7088(5) 0.46515(11) 0.0189(8) Uani 1 1 d . . .
H7A H 0.4455 0.6988 0.4939 0.023 Uiso 1 1 calc R . .
C8 C 0.4070(3) 0.5894(5) 0.43402(11) 0.0165(8) Uani 1 1 d . . .
H8A H 0.4656 0.4978 0.4411 0.020 Uiso 1 1 calc R . .
C9 C 0.2172(3) 0.2982(5) 0.32106(11) 0.0155(7) Uani 1 1 d . . .
C10 C 0.1221(3) 0.3095(5) 0.33318(11) 0.0200(8) Uani 1 1 d . . .
H10A H 0.1194 0.3977 0.3544 0.024 Uiso 1 1 calc R . .
C11 C 0.0311(3) 0.1910(6) 0.31412(12) 0.0255(9) Uani 1 1 d . . .
H11A H -0.0342 0.1972 0.3223 0.031 Uiso 1 1 calc R . .
C12 C 0.0352(3) 0.0641(6) 0.28320(12) 0.0275(9) Uani 1 1 d . . .
H12A H -0.0275 -0.0169 0.2702 0.033 Uiso 1 1 calc R . .
C13 C 0.1300(3) 0.0534(5) 0.27083(12) 0.0253(9) Uani 1 1 d . . .
H13A H 0.1322 -0.0342 0.2495 0.030 Uiso 1 1 calc R . .
C14 C 0.2211(3) 0.1706(5) 0.28976(11) 0.0216(8) Uani 1 1 d . . .
H14A H 0.2862 0.1643 0.2814 0.026 Uiso 1 1 calc R . .
C15 C 0.3795(3) 0.6123(4) 0.30762(10) 0.0132(7) Uani 1 1 d . . .
C16 C 0.3152(3) 0.6067(5) 0.26388(11) 0.0155(7) Uani 1 1 d . . .
H16A H 0.2567 0.5159 0.2531 0.019 Uiso 1 1 calc R . .
C17 C 0.3378(3) 0.7352(5) 0.23634(11) 0.0175(8) Uani 1 1 d . . .
H17A H 0.2944 0.7330 0.2066 0.021 Uiso 1 1 calc R . .
C18 C 0.4238(3) 0.8669(5) 0.25217(11) 0.0194(8) Uani 1 1 d . . .
H18A H 0.4377 0.9563 0.2332 0.023 Uiso 1 1 calc R . .
C19 C 0.4893(3) 0.8693(5) 0.29516(11) 0.0183(8) Uani 1 1 d . . .
H19A H 0.5495 0.9572 0.3055 0.022 Uiso 1 1 calc R . .
C20 C 0.4670(3) 0.7426(5) 0.32350(11) 0.0169(8) Uani 1 1 d . . .
H20A H 0.5109 0.7452 0.3532 0.020 Uiso 1 1 calc R . .
C21 C 0.4739(3) 0.2833(5) 0.37292(10) 0.0135(7) Uani 1 1 d . . .
C22 C 0.4644(3) 0.1495(5) 0.40237(11) 0.0179(7) Uani 1 1 d . . .
H22A H 0.3968 0.1405 0.4091 0.022 Uiso 1 1 calc R . .
C23 C 0.5548(3) 0.0300(5) 0.42174(11) 0.0182(8) Uani 1 1 d . . .
H23A H 0.5494 -0.0619 0.4418 0.022 Uiso 1 1 calc R . .
C24 C 0.6533(3) 0.0448(5) 0.41173(11) 0.0181(8) Uani 1 1 d . . .
H24A H 0.7149 -0.0380 0.4247 0.022 Uiso 1 1 calc R . .
C25 C 0.6619(3) 0.1799(5) 0.38286(11) 0.0181(8) Uani 1 1 d . . .
H25A H 0.7300 0.1907 0.3766 0.022 Uiso 1 1 calc R . .
C26 C 0.5720(3) 0.2999(5) 0.36292(11) 0.0161(7) Uani 1 1 d . . .
H26A H 0.5775 0.3915 0.3428 0.019 Uiso 1 1 calc R . .


_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 S3 2.2872(9) . ?
Au1 S1 2.2973(9) . ?
Au1 Au1 3.2005(3) 3_776 ?
C1 N1 1.317(4) . ?
C1 S2 1.716(4) . ?
C1 S1 1.722(4) . ?
C2 N4 1.327(4) . ?
C2 S4 1.713(3) . ?
C2 S3 1.724(4) . ?
S2 N3 1.695(3) . ?
S4 N6 1.678(3) . ?
N1 N2 1.364(4) . ?
N2 N3 1.289(4) . ?
N4 N5 1.363(4) . ?
N5 N6 1.283(4) . ?
As1 C21 1.906(3) . ?
As1 C3 1.906(3) . ?
As1 C15 1.907(3) . ?
As1 C9 1.918(3) . ?
C3 C8 1.396(5) . ?
C3 C4 1.398(5) . ?
C4 C5 1.380(5) . ?
C4 H4B 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H5B 0.9500 . ?
C6 C7 1.379(5) . ?
C6 H6B 0.9500 . ?
C7 C8 1.383(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(5) . ?
C9 C14 1.390(5) . ?
C10 C11 1.385(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.395(5) . ?
C15 C16 1.398(5) . ?
C16 C17 1.387(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.386(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

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
S3 Au1 S1 172.84(3) . . ?
S3 Au1 Au1 87.71(2) . 3_776 ?
S1 Au1 Au1 98.16(2) . 3_776 ?
N1 C1 S2 111.1(3) . . ?
N1 C1 S1 123.8(3) . . ?
S2 C1 S1 125.1(2) . . ?
N4 C2 S4 110.3(3) . . ?
N4 C2 S3 123.6(3) . . ?
S4 C2 S3 126.0(2) . . ?
C1 S1 Au1 101.87(12) . . ?
N3 S2 C1 90.57(17) . . ?
C2 S3 Au1 101.77(12) . . ?
N6 S4 C2 91.22(17) . . ?
C1 N1 N2 111.7(3) . . ?
N3 N2 N1 116.3(3) . . ?
N2 N3 S2 110.4(3) . . ?
C2 N4 N5 111.4(3) . . ?
N6 N5 N4 116.7(3) . . ?
N5 N6 S4 110.4(2) . . ?
C21 As1 C3 108.90(14) . . ?
C21 As1 C15 110.29(14) . . ?
C3 As1 C15 106.63(14) . . ?
C21 As1 C9 107.98(15) . . ?
C3 As1 C9 111.92(15) . . ?
C15 As1 C9 111.11(14) . . ?
C8 C3 C4 121.0(3) . . ?
C8 C3 As1 119.7(3) . . ?
C4 C3 As1 119.2(2) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4B 120.4 . . ?
C3 C4 H4B 120.4 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5B 120.1 . . ?
C6 C5 H5B 120.1 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6B 119.7 . . ?
C5 C6 H6B 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C3 118.8(3) . . ?
C7 C8 H8A 120.6 . . ?
C3 C8 H8A 120.6 . . ?
C10 C9 C14 120.5(3) . . ?
C10 C9 As1 121.7(3) . . ?
C14 C9 As1 117.8(3) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C9 119.8(3) . . ?
C13 C14 H14A 120.1 . . ?
C9 C14 H14A 120.1 . . ?
C20 C15 C16 120.8(3) . . ?
C20 C15 As1 117.3(2) . . ?
C16 C15 As1 121.9(3) . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C15 C20 C19 119.1(3) . . ?
C15 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C26 C21 C22 121.4(3) . . ?
C26 C21 As1 120.7(3) . . ?
C22 C21 As1 117.9(3) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 118.6(3) . . ?
C21 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?

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
N1 C1 S1 Au1 -172.9(3) . . . . ?
S2 C1 S1 Au1 9.0(2) . . . . ?
S3 Au1 S1 C1 81.5(3) . . . . ?
Au1 Au1 S1 C1 -133.60(12) 3_776 . . . ?
N1 C1 S2 N3 0.0(3) . . . . ?
S1 C1 S2 N3 178.3(2) . . . . ?
N4 C2 S3 Au1 160.8(3) . . . . ?
S4 C2 S3 Au1 -21.4(3) . . . . ?
S1 Au1 S3 C2 -28.6(3) . . . . ?
Au1 Au1 S3 C2 -173.92(13) 3_776 . . . ?
N4 C2 S4 N6 -1.5(3) . . . . ?
S3 C2 S4 N6 -179.6(2) . . . . ?
S2 C1 N1 N2 -0.2(4) . . . . ?
S1 C1 N1 N2 -178.5(3) . . . . ?
C1 N1 N2 N3 0.4(5) . . . . ?
N1 N2 N3 S2 -0.4(4) . . . . ?
C1 S2 N3 N2 0.3(3) . . . . ?
S4 C2 N4 N5 1.3(4) . . . . ?
S3 C2 N4 N5 179.5(3) . . . . ?
C2 N4 N5 N6 -0.3(5) . . . . ?
N4 N5 N6 S4 -0.9(4) . . . . ?
C2 S4 N6 N5 1.3(3) . . . . ?
C21 As1 C3 C8 1.9(3) . . . . ?
C15 As1 C3 C8 -117.1(3) . . . . ?
C9 As1 C3 C8 121.2(3) . . . . ?
C21 As1 C3 C4 177.9(3) . . . . ?
C15 As1 C3 C4 58.9(3) . . . . ?
C9 As1 C3 C4 -62.8(3) . . . . ?
C8 C3 C4 C5 -1.7(5) . . . . ?
As1 C3 C4 C5 -177.6(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C5 C6 C7 C8 -1.7(5) . . . . ?
C6 C7 C8 C3 -0.3(5) . . . . ?
C4 C3 C8 C7 1.9(5) . . . . ?
As1 C3 C8 C7 177.8(3) . . . . ?
C21 As1 C9 C10 120.5(3) . . . . ?
C3 As1 C9 C10 0.6(3) . . . . ?
C15 As1 C9 C10 -118.5(3) . . . . ?
C21 As1 C9 C14 -57.2(3) . . . . ?
C3 As1 C9 C14 -177.0(3) . . . . ?
C15 As1 C9 C14 63.9(3) . . . . ?
C14 C9 C10 C11 0.6(5) . . . . ?
As1 C9 C10 C11 -176.9(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C9 0.1(6) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
As1 C9 C14 C13 177.1(3) . . . . ?
C21 As1 C15 C20 -66.0(3) . . . . ?
C3 As1 C15 C20 52.1(3) . . . . ?
C9 As1 C15 C20 174.3(3) . . . . ?
C21 As1 C15 C16 115.7(3) . . . . ?
C3 As1 C15 C16 -126.2(3) . . . . ?
C9 As1 C15 C16 -4.0(3) . . . . ?
C20 C15 C16 C17 -1.3(5) . . . . ?
As1 C15 C16 C17 176.9(3) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
C17 C18 C19 C20 -2.2(5) . . . . ?
C16 C15 C20 C19 0.6(5) . . . . ?
As1 C15 C20 C19 -177.7(3) . . . . ?
C18 C19 C20 C15 1.2(5) . . . . ?
C3 As1 C21 C26 -112.7(3) . . . . ?
C15 As1 C21 C26 4.0(3) . . . . ?
C9 As1 C21 C26 125.5(3) . . . . ?
C3 As1 C21 C22 65.3(3) . . . . ?
C15 As1 C21 C22 -178.0(3) . . . . ?
C9 As1 C21 C22 -56.4(3) . . . . ?
C26 C21 C22 C23 -0.5(5) . . . . ?
As1 C21 C22 C23 -178.5(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
As1 C21 C26 C25 178.0(3) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 988198'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sh87

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Au(CS2N3)2]Na(H2O)3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H6 Au N6 Na O3 S4'
_chemical_formula_sum            'C2 H6 Au N6 Na O3 S4'
_chemical_formula_weight         510.32

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'
Au Au -2.0133 8.8022 '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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.7080(2)
_cell_length_b                   12.4015(8)
_cell_length_c                   14.0245(9)
_cell_angle_alpha                101.514(2)
_cell_angle_beta                 93.480(2)
_cell_angle_gamma                98.455(2)
_cell_volume                     622.36(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3460
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      30.44

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    12.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(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 SMART ApexII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            5966
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         30.55
_reflns_number_total             3675
_reflns_number_gt                3283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_cell_refinement       SAINT
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3675
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_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 0.18239(4) 0.887373(10) -0.030483(10) 0.01124(4) Uani 1 1 d . . .
C1 C 0.2486(9) 0.7385(3) 0.1260(3) 0.0113(6) Uani 1 1 d . . .
C2 C -0.0454(9) 0.7699(3) -0.2543(3) 0.0123(6) Uani 1 1 d . . .
S1 S 0.1452(2) 0.87022(6) 0.12897(6) 0.01165(16) Uani 1 1 d . . .
S2 S 0.3514(2) 0.64802(7) 0.02709(6) 0.01134(15) Uani 1 1 d . . .
S3 S 0.2138(2) 0.89298(7) -0.19273(6) 0.01233(16) Uani 1 1 d . . .
S4 S -0.2244(2) 0.65790(7) -0.20837(6) 0.01310(16) Uani 1 1 d . . .
N1 N 0.2524(8) 0.6949(2) 0.2056(2) 0.0148(6) Uani 1 1 d . . .
N2 N 0.3423(9) 0.5906(2) 0.1850(2) 0.0156(6) Uani 1 1 d . . .
N3 N 0.4025(9) 0.5530(2) 0.0967(2) 0.0151(6) Uani 1 1 d . . .
N4 N -0.1193(9) 0.7486(2) -0.3514(2) 0.0169(6) Uani 1 1 d . . .
N5 N -0.3137(9) 0.6445(2) -0.3859(2) 0.0179(6) Uani 1 1 d . . .
N6 N -0.3943(8) 0.5861(2) -0.3216(2) 0.0152(6) Uani 1 1 d . . .
Na1 Na 0.2039(4) 0.78140(11) 0.37614(11) 0.0149(3) Uani 1 1 d . . .
O1 O -0.3427(8) 0.6607(2) 0.4061(2) 0.0164(5) Uani 1 1 d . . .
H1A H -0.399(16) 0.595(5) 0.363(4) 0.052(17) Uiso 1 1 d . . .
H1B H -0.364(16) 0.637(5) 0.454(4) 0.042(17) Uiso 1 1 d . . .
O2 O 0.3318(9) 0.8766(2) 0.5449(2) 0.0185(5) Uani 1 1 d . . .
H2A H 0.531(15) 0.873(4) 0.567(4) 0.031(14) Uiso 1 1 d . . .
H2B H 0.193(18) 0.828(5) 0.574(5) 0.07(2) Uiso 1 1 d . . .
O3 O -0.2337(8) 0.9050(2) 0.3526(2) 0.0179(5) Uani 1 1 d . . .
H3A H -0.225(16) 0.914(5) 0.300(5) 0.047(18) Uiso 1 1 d . . .
H3B H -0.224(15) 0.970(5) 0.387(4) 0.050(17) Uiso 1 1 d . . .


_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 2.2986(9) . ?
Au1 S3 2.2998(9) . ?
Au1 Au1 3.2653(3) 2_575 ?
Au1 Au1 3.3090(3) 2_675 ?
C1 N1 1.333(5) . ?
C1 S2 1.702(3) . ?
C1 S1 1.726(3) . ?
C2 N4 1.337(5) . ?
C2 S4 1.710(4) . ?
C2 S3 1.715(3) . ?
S2 N3 1.697(3) . ?
S4 N6 1.691(3) . ?
N1 N2 1.362(4) . ?
N1 Na1 2.448(3) . ?
N2 N3 1.279(4) . ?
N4 N5 1.362(4) . ?
N5 N6 1.288(4) . ?
Na1 O2 2.409(3) . ?
Na1 O3 2.442(3) . ?
Na1 O1 2.447(3) . ?
Na1 O1 2.480(3) 1_655 ?
Na1 O3 2.481(3) 1_655 ?
Na1 Na1 3.708(2) 1_655 ?
O1 Na1 2.480(3) 1_455 ?
O1 H1A 0.90(6) . ?
O1 H1B 0.78(6) . ?
O2 H2A 0.79(5) . ?
O2 H2B 0.91(7) . ?
O3 Na1 2.481(3) 1_455 ?
O3 H3A 0.77(6) . ?
O3 H3B 0.85(6) . ?

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 S3 176.54(3) . . ?
S1 Au1 Au1 86.189(19) . 2_575 ?
S3 Au1 Au1 96.72(2) . 2_575 ?
S1 Au1 Au1 93.01(2) . 2_675 ?
S3 Au1 Au1 89.79(2) . 2_675 ?
Au1 Au1 Au1 68.664(6) 2_575 2_675 ?
N1 C1 S2 111.4(2) . . ?
N1 C1 S1 121.7(2) . . ?
S2 C1 S1 126.9(2) . . ?
N4 C2 S4 110.4(3) . . ?
N4 C2 S3 121.3(3) . . ?
S4 C2 S3 128.3(2) . . ?
C1 S1 Au1 102.47(12) . . ?
N3 S2 C1 90.44(16) . . ?
C2 S3 Au1 104.32(13) . . ?
N6 S4 C2 91.04(16) . . ?
C1 N1 N2 110.9(3) . . ?
C1 N1 Na1 130.0(2) . . ?
N2 N1 Na1 118.6(2) . . ?
N3 N2 N1 116.7(3) . . ?
N2 N3 S2 110.7(2) . . ?
C2 N4 N5 111.8(3) . . ?
N6 N5 N4 116.1(3) . . ?
N5 N6 S4 110.7(2) . . ?
O2 Na1 O3 89.72(10) . . ?
O2 Na1 O1 93.80(11) . . ?
O3 Na1 O1 83.01(10) . . ?
O2 Na1 N1 164.63(13) . . ?
O3 Na1 N1 99.77(11) . . ?
O1 Na1 N1 99.29(11) . . ?
O2 Na1 O1 88.15(10) . 1_655 ?
O3 Na1 O1 177.82(12) . 1_655 ?
O1 Na1 O1 97.62(11) . 1_655 ?
N1 Na1 O1 82.20(10) . 1_655 ?
O2 Na1 O3 84.13(11) . 1_655 ?
O3 Na1 O3 97.75(11) . 1_655 ?
O1 Na1 O3 177.78(12) . 1_655 ?
N1 Na1 O3 82.65(11) . 1_655 ?
O1 Na1 O3 81.54(10) 1_655 1_655 ?
O2 Na1 Na1 86.26(8) . 1_655 ?
O3 Na1 Na1 138.47(8) . 1_655 ?
O1 Na1 Na1 138.47(7) . 1_655 ?
N1 Na1 Na1 78.62(8) . 1_655 ?
O1 Na1 Na1 40.85(7) 1_655 1_655 ?
O3 Na1 Na1 40.73(7) 1_655 1_655 ?
O2 Na1 Na1 93.74(8) . 1_455 ?
O3 Na1 Na1 41.52(8) . 1_455 ?
O1 Na1 Na1 41.53(7) . 1_455 ?
N1 Na1 Na1 101.38(8) . 1_455 ?
O1 Na1 Na1 139.15(7) 1_655 1_455 ?
O3 Na1 Na1 139.27(7) 1_655 1_455 ?
Na1 Na1 Na1 179.999(1) 1_655 1_455 ?
Na1 O1 Na1 97.62(11) . 1_455 ?
Na1 O1 H1A 115(4) . . ?
Na1 O1 H1A 109(4) 1_455 . ?
Na1 O1 H1B 125(4) . . ?
Na1 O1 H1B 114(4) 1_455 . ?
H1A O1 H1B 97(5) . . ?
Na1 O2 H2A 113(4) . . ?
Na1 O2 H2B 101(4) . . ?
H2A O2 H2B 101(5) . . ?
Na1 O3 Na1 97.75(11) . 1_455 ?
Na1 O3 H3A 107(4) . . ?
Na1 O3 H3A 114(5) 1_455 . ?
Na1 O3 H3B 124(4) . . ?
Na1 O3 H3B 111(4) 1_455 . ?
H3A O3 H3B 104(5) . . ?

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
N1 C1 S1 Au1 -179.2(3) . . . . ?
S2 C1 S1 Au1 0.2(3) . . . . ?
S3 Au1 S1 C1 22.4(2) . . . . ?
Au1 Au1 S1 C1 169.81(12) 2_575 . . . ?
Au1 Au1 S1 C1 -121.82(12) 2_675 . . . ?
N1 C1 S2 N3 -0.6(3) . . . . ?
S1 C1 S2 N3 180.0(2) . . . . ?
N4 C2 S3 Au1 173.5(3) . . . . ?
S4 C2 S3 Au1 -9.8(3) . . . . ?
S1 Au1 S3 C2 26.8(2) . . . . ?
Au1 Au1 S3 C2 -120.41(11) 2_575 . . . ?
Au1 Au1 S3 C2 171.11(11) 2_675 . . . ?
N4 C2 S4 N6 -0.2(3) . . . . ?
S3 C2 S4 N6 -177.2(2) . . . . ?
S2 C1 N1 N2 0.8(4) . . . . ?
S1 C1 N1 N2 -179.8(2) . . . . ?
S2 C1 N1 Na1 171.99(17) . . . . ?
S1 C1 N1 Na1 -8.6(4) . . . . ?
C1 N1 N2 N3 -0.5(4) . . . . ?
Na1 N1 N2 N3 -172.9(2) . . . . ?
N1 N2 N3 S2 0.1(4) . . . . ?
C1 S2 N3 N2 0.3(3) . . . . ?
S4 C2 N4 N5 -0.1(4) . . . . ?
S3 C2 N4 N5 177.1(2) . . . . ?
C2 N4 N5 N6 0.5(4) . . . . ?
N4 N5 N6 S4 -0.7(4) . . . . ?
C2 S4 N6 N5 0.5(3) . . . . ?
C1 N1 Na1 O2 -90.9(5) . . . . ?
N2 N1 Na1 O2 79.7(5) . . . . ?
C1 N1 Na1 O3 36.5(3) . . . . ?
N2 N1 Na1 O3 -152.8(2) . . . . ?
C1 N1 Na1 O1 121.0(3) . . . . ?
N2 N1 Na1 O1 -68.4(3) . . . . ?
C1 N1 Na1 O1 -142.5(3) . . . 1_655 ?
N2 N1 Na1 O1 28.1(3) . . . 1_655 ?
C1 N1 Na1 O3 -60.1(3) . . . 1_655 ?
N2 N1 Na1 O3 110.5(3) . . . 1_655 ?
C1 N1 Na1 Na1 -101.2(3) . . . 1_655 ?
N2 N1 Na1 Na1 69.4(2) . . . 1_655 ?
C1 N1 Na1 Na1 78.8(3) . . . 1_455 ?
N2 N1 Na1 Na1 -110.6(2) . . . 1_455 ?
O2 Na1 O1 Na1 91.36(11) . . . 1_455 ?
O3 Na1 O1 Na1 2.10(12) . . . 1_455 ?
N1 Na1 O1 Na1 -96.71(11) . . . 1_455 ?
O1 Na1 O1 Na1 180.0 1_655 . . 1_455 ?
O3 Na1 O1 Na1 112(2) 1_655 . . 1_455 ?
Na1 Na1 O1 Na1 180.0 1_655 . . 1_455 ?
O2 Na1 O3 Na1 -95.96(12) . . . 1_455 ?
O1 Na1 O3 Na1 -2.10(12) . . . 1_455 ?
N1 Na1 O3 Na1 96.18(12) . . . 1_455 ?
O1 Na1 O3 Na1 -109(2) 1_655 . . 1_455 ?
O3 Na1 O3 Na1 180.0 1_655 . . 1_455 ?
Na1 Na1 O3 Na1 180.0 1_655 . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.178
_database_code_depnum_ccdc_archive 'CCDC 988199'
