# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuMeStzdt2PPh4
_database_code_depnum_ccdc_archive 'CCDC 1410421'
_audit_update_record             
;
2015-07-03 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H20 P, C8 H6 Au N2 S8'
_chemical_formula_sum            'C32 H26 Au N2 P S8'
_chemical_formula_weight         922.96
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   10.2973(7)
_cell_length_b                   18.5146(14)
_cell_length_c                   18.4627(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.274(2)
_cell_angle_gamma                90
_cell_volume                     3473.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294
_cell_measurement_reflns_used    9532
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1816
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_T_max  0.563

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      294
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0440
_diffrn_reflns_av_uneti/neti     0.0404
_diffrn_reflns_number            27480
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             7885
_reflns_number_gt                6820
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2014)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0511P)²+15.9942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7885
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.222

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.01209(2) 0.20937(2) 0.70953(2) 0.03365(10) Uani 1 1 d . . .
S1 S 0.22171(18) 0.20057(11) 0.67791(11) 0.0442(4) Uani 1 1 d . . .
S2 S 0.07740(19) 0.30282(10) 0.79101(12) 0.0441(4) Uani 1 1 d . . .
S3 S 0.4678(2) 0.28406(13) 0.74641(13) 0.0538(5) Uani 1 1 d . . .
S4 S 0.5860(2) 0.39581(16) 0.85353(14) 0.0658(6) Uani 1 1 d . . .
S5 S -0.0490(2) 0.11241(11) 0.63176(11) 0.0461(4) Uani 1 1 d . . .
S6 S -0.19902(17) 0.22003(10) 0.73836(11) 0.0412(4) Uani 1 1 d . . .
S7 S -0.4298(2) 0.11679(13) 0.69015(16) 0.0624(6) Uani 1 1 d . . .
S8 S -0.5175(4) -0.02365(17) 0.6076(2) 0.0989(11) Uani 1 1 d . . .
C1 C 0.3000(7) 0.2659(4) 0.7363(4) 0.0383(15) Uani 1 1 d . . .
C2 C 0.2453(7) 0.3068(3) 0.7830(4) 0.0352(14) Uani 1 1 d . . .
N3 N 0.3286(6) 0.3543(3) 0.8288(4) 0.0449(15) Uani 1 1 d . . .
C4 C 0.4468(7) 0.3464(4) 0.8138(4) 0.0421(16) Uani 1 1 d . . .
C5 C 0.5367(14) 0.4233(7) 0.9357(6) 0.095(4) Uani 1 1 d . . .
H5A H 0.4772 0.4634 0.9262 0.142 Uiso 1 1 calc R U .
H5B H 0.6125 0.4377 0.9700 0.142 Uiso 1 1 calc R U .
H5C H 0.4933 0.3840 0.9558 0.142 Uiso 1 1 calc R U .
C6 C -0.2715(7) 0.1473(4) 0.6877(4) 0.0385(15) Uani 1 1 d . . .
C7 C -0.2132(7) 0.1034(4) 0.6442(4) 0.0356(14) Uani 1 1 d . . .
N8 N -0.2982(7) 0.0452(3) 0.6057(4) 0.0422(14) Uani 1 1 d . . .
C9 C -0.4025(10) 0.0485(5) 0.6307(6) 0.066(3) Uani 1 1 d . . .
C10 C -0.6406(17) 0.0325(9) 0.5974(12) 0.154(9) Uani 1 1 d . . .
H10A H -0.6345 0.0629 0.6400 0.231 Uiso 1 1 calc R U .
H10B H -0.7217 0.0059 0.5917 0.231 Uiso 1 1 calc R U .
H10C H -0.6384 0.0617 0.5547 0.231 Uiso 1 1 calc R U .
P1 P 0.22967(18) 0.40097(10) 0.49451(10) 0.0362(4) Uani 1 1 d . . .
C11 C 0.2467(7) 0.4686(4) 0.4272(4) 0.0364(14) Uani 1 1 d . . .
C12 C 0.2936(8) 0.4505(4) 0.3629(4) 0.0464(18) Uani 1 1 d . . .
H12 H 0.3254 0.4043 0.3568 0.056 Uiso 1 1 calc R U .
C13 C 0.2927(9) 0.5020(5) 0.3079(4) 0.053(2) Uani 1 1 d . . .
H13 H 0.3247 0.4901 0.2651 0.063 Uiso 1 1 calc R U .
C14 C 0.2446(9) 0.5704(5) 0.3164(5) 0.057(2) Uani 1 1 d . . .
H14 H 0.2418 0.6042 0.2789 0.068 Uiso 1 1 calc R U .
C15 C 0.2013(9) 0.5883(5) 0.3797(5) 0.059(2) Uani 1 1 d . . .
H15 H 0.1719 0.6350 0.3858 0.071 Uiso 1 1 calc R U .
C16 C 0.2002(9) 0.5382(4) 0.4354(5) 0.051(2) Uani 1 1 d . . .
H16 H 0.1686 0.5510 0.4781 0.062 Uiso 1 1 calc R U .
C17 C 0.2481(8) 0.4446(4) 0.5823(4) 0.0429(16) Uani 1 1 d . . .
C18 C 0.3537(9) 0.4915(6) 0.6032(5) 0.061(2) Uani 1 1 d . . .
H18 H 0.4119 0.5017 0.5709 0.073 Uiso 1 1 calc R U .
C19 C 0.3715(10) 0.5230(6) 0.6725(5) 0.069(3) Uani 1 1 d . . .
H19 H 0.4414 0.5545 0.6861 0.083 Uiso 1 1 calc R U .
C20 C 0.2885(12) 0.5083(6) 0.7202(5) 0.070(3) Uani 1 1 d . . .
H20 H 0.3035 0.5285 0.7670 0.084 Uiso 1 1 calc R U .
C21 C 0.1833(11) 0.4642(5) 0.7005(5) 0.062(2) Uani 1 1 d . . .
H21 H 0.1250 0.4559 0.7331 0.074 Uiso 1 1 calc R U .
C22 C 0.1618(9) 0.4312(4) 0.6318(4) 0.0484(18) Uani 1 1 d . . .
H22 H 0.0905 0.4004 0.6190 0.058 Uiso 1 1 calc R U .
C23 C 0.3488(7) 0.3295(4) 0.4974(4) 0.0407(16) Uani 1 1 d . . .
C24 C 0.4621(9) 0.3278(5) 0.5484(5) 0.055(2) Uani 1 1 d . . .
H24 H 0.4808 0.3656 0.5817 0.066 Uiso 1 1 calc R U .
C25 C 0.5490(9) 0.2698(6) 0.5503(6) 0.067(3) Uani 1 1 d . . .
H25 H 0.6251 0.2685 0.5851 0.081 Uiso 1 1 calc R U .
C26 C 0.5214(10) 0.2149(5) 0.5008(6) 0.062(2) Uani 1 1 d . . .
H26 H 0.5800 0.1766 0.5015 0.075 Uiso 1 1 calc R U .
C27 C 0.4101(11) 0.2156(5) 0.4506(6) 0.065(2) Uani 1 1 d . . .
H27 H 0.3932 0.1773 0.4178 0.078 Uiso 1 1 calc R U .
C28 C 0.3206(9) 0.2719(5) 0.4470(5) 0.053(2) Uani 1 1 d . . .
H28 H 0.2442 0.2718 0.4125 0.063 Uiso 1 1 calc R U .
C29 C 0.0706(7) 0.3596(4) 0.4706(4) 0.0357(14) Uani 1 1 d . . .
C30 C 0.0357(9) 0.3030(4) 0.5129(5) 0.0480(18) Uani 1 1 d . . .
H30 H 0.0937 0.2874 0.5538 0.058 Uiso 1 1 calc R U .
C31 C -0.0838(9) 0.2701(5) 0.4943(5) 0.054(2) Uani 1 1 d . . .
H31 H -0.1069 0.2323 0.5229 0.064 Uiso 1 1 calc R U .
C33 C -0.1352(8) 0.3471(5) 0.3905(5) 0.0508(19) Uani 1 1 d . . .
H33 H -0.1927 0.3608 0.3486 0.061 Uiso 1 1 calc R U .
C32 C -0.1706(9) 0.2923(5) 0.4334(5) 0.055(2) Uani 1 1 d . . .
H32 H -0.2525 0.2703 0.4216 0.066 Uiso 1 1 calc R U .
C34 C -0.0156(7) 0.3824(4) 0.4080(4) 0.0407(16) Uani 1 1 d . . .
H34 H 0.0070 0.4200 0.3791 0.049 Uiso 1 1 calc R U .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 S2 2.3200(18) . ?
Au1 S5 2.3215(19) . ?
Au1 S6 2.3283(18) . ?
Au1 S1 2.3308(19) . ?
S1 C1 1.731(8) . ?
S2 C2 1.761(7) . ?
S3 C4 1.736(8) . ?
S3 C1 1.740(7) . ?
S4 C5 1.751(12) . ?
S4 C4 1.758(8) . ?
S5 C7 1.751(7) . ?
S6 C6 1.739(7) . ?
S7 C9 1.727(11) . ?
S7 C6 1.732(7) . ?
S8 C10 1.627(13) . ?
S8 C9 1.790(9) . ?
C1 C2 1.338(10) . ?
C2 N3 1.411(9) . ?
N3 C4 1.299(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.349(10) . ?
C7 N8 1.494(9) . ?
N8 C9 1.236(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
P1 C11 1.792(7) . ?
P1 C17 1.794(7) . ?
P1 C29 1.797(7) . ?
P1 C23 1.800(7) . ?
C11 C16 1.391(10) . ?
C11 C12 1.392(10) . ?
C12 C13 1.391(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.396(11) . ?
C17 C18 1.397(12) . ?
C18 C19 1.390(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.359(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.376(11) . ?
C23 C28 1.413(11) . ?
C24 C25 1.395(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.352(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.389(10) . ?
C29 C34 1.403(10) . ?
C30 C31 1.366(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(13) . ?
C31 H31 0.9300 . ?
C33 C32 1.372(12) . ?
C33 C34 1.385(11) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?

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
S2 Au1 S5 177.55(7) . . ?
S2 Au1 S6 88.41(6) . . ?
S5 Au1 S6 92.12(7) . . ?
S2 Au1 S1 91.79(7) . . ?
S5 Au1 S1 87.74(7) . . ?
S6 Au1 S1 178.48(7) . . ?
C1 S1 Au1 98.8(3) . . ?
C2 S2 Au1 99.4(2) . . ?
C4 S3 C1 88.2(4) . . ?
C5 S4 C4 100.5(5) . . ?
C7 S5 Au1 99.4(2) . . ?
C6 S6 Au1 98.5(3) . . ?
C9 S7 C6 88.4(4) . . ?
C10 S8 C9 91.4(8) . . ?
C2 C1 S1 126.5(6) . . ?
C2 C1 S3 109.6(5) . . ?
S1 C1 S3 123.8(4) . . ?
C1 C2 N3 117.4(7) . . ?
C1 C2 S2 123.5(5) . . ?
N3 C2 S2 119.1(5) . . ?
C4 N3 C2 107.6(7) . . ?
N3 C4 S3 117.2(6) . . ?
N3 C4 S4 125.5(6) . . ?
S3 C4 S4 117.2(4) . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 S7 109.3(5) . . ?
C7 C6 S6 126.4(6) . . ?
S7 C6 S6 124.2(5) . . ?
C6 C7 N8 115.8(6) . . ?
C6 C7 S5 123.6(5) . . ?
N8 C7 S5 120.7(5) . . ?
C9 N8 C7 105.4(6) . . ?
N8 C9 S7 120.9(6) . . ?
N8 C9 S8 117.1(8) . . ?
S7 C9 S8 121.9(7) . . ?
S8 C10 H10A 109.5 . . ?
S8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 P1 C17 107.7(4) . . ?
C11 P1 C29 108.3(3) . . ?
C17 P1 C29 111.9(4) . . ?
C11 P1 C23 113.0(3) . . ?
C17 P1 C23 109.4(3) . . ?
C29 P1 C23 106.5(3) . . ?
C16 C11 C12 119.2(7) . . ?
C16 C11 P1 119.8(5) . . ?
C12 C11 P1 120.6(6) . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.6(8) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.3(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 119.6(7) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C17 C18 118.7(7) . . ?
C22 C17 P1 121.7(6) . . ?
C18 C17 P1 119.6(6) . . ?
C19 C18 C17 119.7(9) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.9(10) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.4(9) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.7(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C24 C23 C28 119.7(7) . . ?
C24 C23 P1 122.3(6) . . ?
C28 C23 P1 118.0(6) . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.5(9) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 121.5(10) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 118.1(9) . . ?
C27 C28 H28 120.9 . . ?
C23 C28 H28 120.9 . . ?
C30 C29 C34 120.2(7) . . ?
C30 C29 P1 119.5(6) . . ?
C34 C29 P1 120.3(5) . . ?
C31 C30 C29 120.0(8) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.7(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C32 C33 C34 121.5(8) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C34 C29 118.1(7) . . ?
C33 C34 H34 120.9 . . ?
C29 C34 H34 120.9 . . ?

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 S1 C1 C2 -0.7(7) . . . . ?
Au1 S1 C1 S3 175.2(4) . . . . ?
C4 S3 C1 C2 -0.1(6) . . . . ?
C4 S3 C1 S1 -176.6(5) . . . . ?
S1 C1 C2 N3 176.6(5) . . . . ?
S3 C1 C2 N3 0.2(8) . . . . ?
S1 C1 C2 S2 -2.2(10) . . . . ?
S3 C1 C2 S2 -178.6(4) . . . . ?
Au1 S2 C2 C1 3.6(6) . . . . ?
Au1 S2 C2 N3 -175.1(5) . . . . ?
C1 C2 N3 C4 -0.1(9) . . . . ?
S2 C2 N3 C4 178.7(5) . . . . ?
C2 N3 C4 S3 0.0(8) . . . . ?
C2 N3 C4 S4 177.5(6) . . . . ?
C1 S3 C4 N3 0.0(6) . . . . ?
C1 S3 C4 S4 -177.6(5) . . . . ?
C5 S4 C4 N3 23.2(9) . . . . ?
C5 S4 C4 S3 -159.4(6) . . . . ?
C9 S7 C6 C7 -1.0(6) . . . . ?
C9 S7 C6 S6 -177.5(5) . . . . ?
Au1 S6 C6 C7 -2.2(7) . . . . ?
Au1 S6 C6 S7 173.6(4) . . . . ?
S7 C6 C7 N8 4.4(8) . . . . ?
S6 C6 C7 N8 -179.2(5) . . . . ?
S7 C6 C7 S5 -175.9(4) . . . . ?
S6 C6 C7 S5 0.5(10) . . . . ?
Au1 S5 C7 C6 1.6(6) . . . . ?
Au1 S5 C7 N8 -178.7(5) . . . . ?
C6 C7 N8 C9 -6.5(9) . . . . ?
S5 C7 N8 C9 173.8(6) . . . . ?
C7 N8 C9 S7 5.8(10) . . . . ?
C7 N8 C9 S8 -169.9(6) . . . . ?
C6 S7 C9 N8 -3.3(8) . . . . ?
C6 S7 C9 S8 172.2(6) . . . . ?
C10 S8 C9 N8 -140.4(10) . . . . ?
C10 S8 C9 S7 44.0(9) . . . . ?
C17 P1 C11 C16 -34.7(7) . . . . ?
C29 P1 C11 C16 86.5(7) . . . . ?
C23 P1 C11 C16 -155.8(6) . . . . ?
C17 P1 C11 C12 151.9(6) . . . . ?
C29 P1 C11 C12 -86.9(7) . . . . ?
C23 P1 C11 C12 30.8(7) . . . . ?
C16 C11 C12 C13 -0.4(12) . . . . ?
P1 C11 C12 C13 173.1(6) . . . . ?
C11 C12 C13 C14 -0.6(13) . . . . ?
C12 C13 C14 C15 1.8(14) . . . . ?
C13 C14 C15 C16 -2.2(15) . . . . ?
C14 C15 C16 C11 1.3(15) . . . . ?
C12 C11 C16 C15 0.0(13) . . . . ?
P1 C11 C16 C15 -173.5(7) . . . . ?
C11 P1 C17 C22 134.0(6) . . . . ?
C29 P1 C17 C22 15.1(8) . . . . ?
C23 P1 C17 C22 -102.8(7) . . . . ?
C11 P1 C17 C18 -48.3(8) . . . . ?
C29 P1 C17 C18 -167.2(7) . . . . ?
C23 P1 C17 C18 75.0(8) . . . . ?
C22 C17 C18 C19 0.6(14) . . . . ?
P1 C17 C18 C19 -177.2(8) . . . . ?
C17 C18 C19 C20 0.6(16) . . . . ?
C18 C19 C20 C21 -2.2(17) . . . . ?
C19 C20 C21 C22 2.4(15) . . . . ?
C20 C21 C22 C17 -1.2(13) . . . . ?
C18 C17 C22 C21 -0.4(12) . . . . ?
P1 C17 C22 C21 177.4(6) . . . . ?
C11 P1 C23 C24 98.4(7) . . . . ?
C17 P1 C23 C24 -21.6(8) . . . . ?
C29 P1 C23 C24 -142.8(7) . . . . ?
C11 P1 C23 C28 -84.3(7) . . . . ?
C17 P1 C23 C28 155.6(6) . . . . ?
C29 P1 C23 C28 34.5(7) . . . . ?
C28 C23 C24 C25 0.2(13) . . . . ?
P1 C23 C24 C25 177.4(7) . . . . ?
C23 C24 C25 C26 0.6(15) . . . . ?
C24 C25 C26 C27 -1.0(16) . . . . ?
C25 C26 C27 C28 0.6(16) . . . . ?
C26 C27 C28 C23 0.2(15) . . . . ?
C24 C23 C28 C27 -0.6(13) . . . . ?
P1 C23 C28 C27 -177.9(7) . . . . ?
C11 P1 C29 C30 177.2(6) . . . . ?
C17 P1 C29 C30 -64.2(7) . . . . ?
C23 P1 C29 C30 55.3(7) . . . . ?
C11 P1 C29 C34 -0.1(7) . . . . ?
C17 P1 C29 C34 118.4(6) . . . . ?
C23 P1 C29 C34 -122.0(6) . . . . ?
C34 C29 C30 C31 -1.2(12) . . . . ?
P1 C29 C30 C31 -178.5(7) . . . . ?
C29 C30 C31 C32 0.3(13) . . . . ?
C34 C33 C32 C31 -2.1(13) . . . . ?
C30 C31 C32 C33 1.3(13) . . . . ?
C32 C33 C34 C29 1.2(12) . . . . ?
C30 C29 C34 C33 0.4(11) . . . . ?
P1 C29 C34 C33 177.7(6) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR FA165                                                #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuEtStzdt2PPh4
_database_code_depnum_ccdc_archive 'CCDC 1410422'
_audit_update_record             
;
2015-07-03 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

_audit_creation_date             2014-09-15T10:29:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H30 Au1 N2 P1 S8'
_chemical_formula_sum            'C68 H60 Au2 N4 P2 S16'
_chemical_formula_weight         1902.03
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.4280(10)
_cell_length_b                   18.9619(9)
_cell_length_c                   10.1010(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.877(2)
_cell_angle_gamma                90
_cell_volume                     3627.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8055
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.13
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_T_max  0.526


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_number            23785
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             8107
_reflns_number_gt                5811
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0358P)²+62.1957P] 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_number_reflns         8107
_refine_ls_number_parameters     195
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_diff_density_max         1.944
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.168

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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 0.76469(14) 0.25006(4) 0.2375(2) 0.03028(9) Uani 1 1 d . . .
S1 S 0.8381(2) 0.1551(2) 0.3093(4) 0.0294(7) Uani 1 1 d . . .
S2 S 0.7310(2) 0.25592(19) 0.4451(4) 0.0242(6) Uani 1 1 d . . .
S3 S 0.7835(3) 0.1646(3) 0.6958(4) 0.0400(8) Uani 1 1 d . . .
S4 S 0.8777(4) 0.0441(5) 0.8205(7) 0.104(2) Uani 1 1 d . . .
S11 S 0.6909(3) 0.3456(3) 0.1641(6) 0.0570(8) Uani 1 1 d . . .
S12 S 0.7983(4) 0.2430(3) 0.0307(7) 0.0570(8) Uani 1 1 d . . .
S13 S 0.7452(3) 0.3370(3) -0.2219(6) 0.0570(8) Uani 1 1 d . . .
S14 S 0.6523(3) 0.4602(3) -0.3400(6) 0.0570(8) Uani 1 1 d . . .
C1 C 0.7827(9) 0.1862(9) 0.5375(14) 0.037(2) Uani 1 1 d . . .
C2 C 0.8254(10) 0.1473(9) 0.4841(16) 0.037(2) Uani 1 1 d . . .
N3 N 0.8702(7) 0.0905(7) 0.5689(13) 0.037(2) Uani 1 1 d . . .
C4 C 0.8430(8) 0.0952(8) 0.6720(14) 0.037(2) Uani 1 1 d . . .
C5 C 0.8864(10) 0.0819(9) 0.9549(19) 0.079(5) Uani 1 1 d . . .
H5A H 0.842 0.1064 0.9594 0.095 Uiso 1 1 calc R . .
H5B H 0.8972 0.0474 1.0303 0.095 Uiso 1 1 calc R . .
C6 C 0.9457(9) 0.1347(8) 0.9690(18) 0.077(5) Uani 1 1 d . . .
H6D H 0.9655 0.1329 0.888 0.116 Uiso 1 1 calc R . .
H6E H 0.9825 0.1233 1.0494 0.116 Uiso 1 1 calc R . .
H6F H 0.9274 0.1821 0.9787 0.116 Uiso 1 1 calc R . .
C11 C 0.7479(8) 0.3091(8) -0.0425(14) 0.0333(18) Uani 1 1 d . . .
C12 C 0.7031(9) 0.3530(9) 0.0029(16) 0.0333(18) Uani 1 1 d . . .
N13 N 0.6684(6) 0.4025(7) -0.0847(13) 0.0333(18) Uani 1 1 d . . .
C14 C 0.6806(8) 0.3960(7) -0.2152(14) 0.0333(18) Uani 1 1 d . . .
C15 C 0.5792(8) 0.4965(8) -0.2974(19) 0.070(4) Uani 1 1 d . . .
H15A H 0.5486 0.4584 -0.2759 0.084 Uiso 1 1 calc R . .
H15B H 0.5941 0.5263 -0.2155 0.084 Uiso 1 1 calc R . .
C16 C 0.5385(8) 0.5404(9) -0.413(2) 0.088(6) Uani 1 1 d . . .
H16A H 0.5715 0.5671 -0.4538 0.133 Uiso 1 1 calc R . .
H16B H 0.5077 0.5732 -0.3781 0.133 Uiso 1 1 calc R . .
H16C H 0.5098 0.5095 -0.4811 0.133 Uiso 1 1 calc R . .
P1 P 0.5146(4) 0.09274(12) 0.4860(7) 0.0377(5) Uani 1 1 d . . .
C51 C 0.5851(4) 0.0344(4) 0.4869(10) 0.0503(15) Uani 1 1 d G . .
C52 C 0.5836(4) -0.0303(5) 0.5508(10) 0.0503(15) Uani 1 1 d G . .
H52 H 0.5431 -0.0437 0.583 0.06 Uiso 1 1 calc R . .
C53 C 0.6412(5) -0.0754(4) 0.5675(9) 0.0503(15) Uani 1 1 d G . .
H53 H 0.6402 -0.1197 0.6112 0.06 Uiso 1 1 calc R . .
C54 C 0.7004(4) -0.0558(4) 0.5204(10) 0.0503(15) Uani 1 1 d G . .
H54 H 0.7398 -0.0867 0.5318 0.06 Uiso 1 1 calc R . .
C55 C 0.7020(4) 0.0089(5) 0.4565(10) 0.0503(15) Uani 1 1 d G . .
H55 H 0.7424 0.0223 0.4243 0.06 Uiso 1 1 calc R . .
C56 C 0.6443(5) 0.0540(4) 0.4398(10) 0.0503(15) Uani 1 1 d G . .
H56 H 0.6454 0.0983 0.3962 0.06 Uiso 1 1 calc R . .
C61 C 0.4954(5) 0.1495(6) 0.3344(10) 0.0561(17) Uani 1 1 d G . .
C62 C 0.5405(4) 0.2017(6) 0.3069(9) 0.0561(17) Uani 1 1 d G . .
H62 H 0.584 0.2106 0.3695 0.067 Uiso 1 1 calc R . .
C63 C 0.5221(5) 0.2408(5) 0.1878(10) 0.0561(17) Uani 1 1 d G . .
H63 H 0.553 0.2764 0.169 0.067 Uiso 1 1 calc R . .
C64 C 0.4586(5) 0.2277(5) 0.0962(9) 0.0561(17) Uani 1 1 d G . .
H64 H 0.446 0.2544 0.0148 0.067 Uiso 1 1 calc R . .
C65 C 0.4135(4) 0.1755(6) 0.1237(10) 0.0561(17) Uani 1 1 d G . .
H65 H 0.37 0.1666 0.0611 0.067 Uiso 1 1 calc R . .
C66 C 0.4319(5) 0.1365(5) 0.2428(12) 0.0561(17) Uani 1 1 d G . .
H66 H 0.401 0.1008 0.2616 0.067 Uiso 1 1 calc R . .
C71 C 0.4336(4) 0.0408(5) 0.4784(10) 0.0581(17) Uani 1 1 d G . .
C72 C 0.3869(6) 0.0575(5) 0.5599(10) 0.0581(17) Uani 1 1 d G . .
H72 H 0.398 0.0942 0.6251 0.07 Uiso 1 1 calc R . .
C73 C 0.3240(5) 0.0205(6) 0.5458(10) 0.0581(17) Uani 1 1 d G . .
H73 H 0.292 0.0319 0.6014 0.07 Uiso 1 1 calc R . .
C74 C 0.3077(4) -0.0332(5) 0.4502(10) 0.0581(17) Uani 1 1 d G . .
H74 H 0.2646 -0.0585 0.4406 0.07 Uiso 1 1 calc R . .
C75 C 0.3544(5) -0.0499(5) 0.3688(9) 0.0581(17) Uani 1 1 d G . .
H75 H 0.3432 -0.0866 0.3035 0.07 Uiso 1 1 calc R . .
C76 C 0.4173(4) -0.0129(5) 0.3829(10) 0.0581(17) Uani 1 1 d G . .
H76 H 0.4492 -0.0243 0.3272 0.07 Uiso 1 1 calc R . .
C81 C 0.5319(5) 0.1490(6) 0.6265(11) 0.0612(19) Uani 1 1 d G . .
C82 C 0.4826(4) 0.2029(6) 0.6186(9) 0.0612(19) Uani 1 1 d G . .
H82 H 0.4418 0.2036 0.5464 0.073 Uiso 1 1 calc R . .
C83 C 0.4930(4) 0.2558(5) 0.7164(11) 0.0612(19) Uani 1 1 d G . .
H83 H 0.4593 0.2926 0.711 0.073 Uiso 1 1 calc R . .
C84 C 0.5527(5) 0.2548(5) 0.8220(10) 0.0612(19) Uani 1 1 d G . .
H84 H 0.5598 0.2909 0.8889 0.073 Uiso 1 1 calc R . .
C85 C 0.6020(4) 0.2009(6) 0.8299(9) 0.0612(19) Uani 1 1 d G . .
H85 H 0.6428 0.2002 0.9021 0.073 Uiso 1 1 calc R . .
C86 C 0.5915(5) 0.1480(5) 0.7321(12) 0.0612(19) Uani 1 1 d G . .
H86 H 0.6252 0.1112 0.7375 0.073 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.311(5) . ?
Au1 S11 2.327(6) . ?
Au1 S12 2.328(8) . ?
Au1 S2 2.334(5) . ?
S1 C2 1.843(16) . ?
S2 C1 1.792(16) . ?
S3 C1 1.647(14) . ?
S3 C4 1.804(18) . ?
S4 C5 1.511(19) . ?
S4 C4 1.787(15) . ?
S11 C12 1.704(16) . ?
S12 C11 1.659(16) . ?
S13 C14 1.694(15) . ?
S13 C11 1.877(15) . ?
S14 C15 1.716(16) . ?
S14 C14 1.751(16) . ?
C1 C2 1.31(2) . ?
C2 N3 1.52(2) . ?
N3 C4 1.27(2) . ?
C5 C6 1.51(2) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6D 0.98 . ?
C6 H6E 0.98 . ?
C6 H6F 0.98 . ?
C11 C12 1.35(2) . ?
C12 N13 1.361(19) . ?
N13 C14 1.395(19) . ?
C15 C16 1.50(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
P1 C81 1.747(8) . ?
P1 C51 1.759(9) . ?
P1 C61 1.841(8) . ?
P1 C71 1.843(9) . ?
C51 C52 1.39 . ?
C51 C56 1.39 . ?
C52 C53 1.39 . ?
C52 H52 0.95 . ?
C53 C54 1.39 . ?
C53 H53 0.95 . ?
C54 C55 1.39 . ?
C54 H54 0.95 . ?
C55 C56 1.39 . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C62 1.39 . ?
C61 C66 1.39 . ?
C62 C63 1.39 . ?
C62 H62 0.95 . ?
C63 C64 1.39 . ?
C63 H63 0.95 . ?
C64 C65 1.39 . ?
C64 H64 0.95 . ?
C65 C66 1.39 . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 C72 1.39 . ?
C71 C76 1.39 . ?
C72 C73 1.39 . ?
C72 H72 0.95 . ?
C73 C74 1.39 . ?
C73 H73 0.95 . ?
C74 C75 1.39 . ?
C74 H74 0.95 . ?
C75 C76 1.39 . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
C81 C82 1.39 . ?
C81 C86 1.39 . ?
C82 C83 1.39 . ?
C82 H82 0.95 . ?
C83 C84 1.39 . ?
C83 H83 0.95 . ?
C84 C85 1.39 . ?
C84 H84 0.95 . ?
C85 C86 1.39 . ?
C85 H85 0.95 . ?
C86 H86 0.95 . ?


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 S11 179.7(3) . . ?
S1 Au1 S12 87.70(19) . . ?
S11 Au1 S12 92.0(2) . . ?
S1 Au1 S2 91.85(15) . . ?
S11 Au1 S2 88.45(19) . . ?
S12 Au1 S2 179.5(2) . . ?
C2 S1 Au1 99.1(6) . . ?
C1 S2 Au1 101.3(6) . . ?
C1 S3 C4 85.4(8) . . ?
C5 S4 C4 116.3(10) . . ?
C12 S11 Au1 99.3(6) . . ?
C11 S12 Au1 95.8(6) . . ?
C14 S13 C11 90.5(7) . . ?
C15 S14 C14 104.0(8) . . ?
C2 C1 S3 112.9(11) . . ?
C2 C1 S2 122.2(11) . . ?
S3 C1 S2 124.9(11) . . ?
C1 C2 N3 120.1(13) . . ?
C1 C2 S1 125.5(12) . . ?
N3 C2 S1 114.4(13) . . ?
C4 N3 C2 96.9(13) . . ?
N3 C4 S4 120.1(13) . . ?
N3 C4 S3 123.8(11) . . ?
S4 C4 S3 114.6(9) . . ?
C6 C5 S4 109.2(13) . . ?
C6 C5 H5A 109.8 . . ?
S4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
S4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C5 C6 H6F 109.5 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
C12 C11 S12 132.3(12) . . ?
C12 C11 S13 105.7(10) . . ?
S12 C11 S13 121.9(9) . . ?
C11 C12 N13 117.8(13) . . ?
C11 C12 S11 120.6(12) . . ?
N13 C12 S11 121.6(13) . . ?
C12 N13 C14 112.9(12) . . ?
N13 C14 S13 112.3(11) . . ?
N13 C14 S14 121.8(10) . . ?
S13 C14 S14 123.2(9) . . ?
C16 C15 S14 110.4(13) . . ?
C16 C15 H15A 109.6 . . ?
S14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
S14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
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 . . ?
C81 P1 C51 111.8(6) . . ?
C81 P1 C61 106.5(4) . . ?
C51 P1 C61 112.7(7) . . ?
C81 P1 C71 111.6(6) . . ?
C51 P1 C71 108.7(4) . . ?
C61 P1 C71 105.4(6) . . ?
C52 C51 C56 120 . . ?
C52 C51 P1 117.4(6) . . ?
C56 C51 P1 122.2(6) . . ?
C51 C52 C53 120 . . ?
C51 C52 H52 120 . . ?
C53 C52 H52 120 . . ?
C54 C53 C52 120 . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C55 C54 C53 120 . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C54 C55 C56 120 . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C55 C56 C51 120 . . ?
C55 C56 H56 120 . . ?
C51 C56 H56 120 . . ?
C62 C61 C66 120 . . ?
C62 C61 P1 124.3(6) . . ?
C66 C61 P1 115.7(6) . . ?
C63 C62 C61 120 . . ?
C63 C62 H62 120 . . ?
C61 C62 H62 120 . . ?
C62 C63 C64 120 . . ?
C62 C63 H63 120 . . ?
C64 C63 H63 120 . . ?
C65 C64 C63 120 . . ?
C65 C64 H64 120 . . ?
C63 C64 H64 120 . . ?
C64 C65 C66 120 . . ?
C64 C65 H65 120 . . ?
C66 C65 H65 120 . . ?
C65 C66 C61 120 . . ?
C65 C66 H66 120 . . ?
C61 C66 H66 120 . . ?
C72 C71 C76 120 . . ?
C72 C71 P1 121.2(6) . . ?
C76 C71 P1 118.7(6) . . ?
C73 C72 C71 120 . . ?
C73 C72 H72 120 . . ?
C71 C72 H72 120 . . ?
C72 C73 C74 120 . . ?
C72 C73 H73 120 . . ?
C74 C73 H73 120 . . ?
C75 C74 C73 120 . . ?
C75 C74 H74 120 . . ?
C73 C74 H74 120 . . ?
C74 C75 C76 120 . . ?
C74 C75 H75 120 . . ?
C76 C75 H75 120 . . ?
C75 C76 C71 120 . . ?
C75 C76 H76 120 . . ?
C71 C76 H76 120 . . ?
C82 C81 C86 120 . . ?
C82 C81 P1 113.4(7) . . ?
C86 C81 P1 126.3(6) . . ?
C83 C82 C81 120 . . ?
C83 C82 H82 120 . . ?
C81 C82 H82 120 . . ?
C82 C83 C84 120 . . ?
C82 C83 H83 120 . . ?
C84 C83 H83 120 . . ?
C83 C84 C85 120 . . ?
C83 C84 H84 120 . . ?
C85 C84 H84 120 . . ?
C86 C85 C84 120 . . ?
C86 C85 H85 120 . . ?
C84 C85 H85 120 . . ?
C85 C86 C81 120 . . ?
C85 C86 H86 120 . . ?
C81 C86 H86 120 . . ?


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
S11 Au1 S1 C2 -17E1(10) . . . . ?
S12 Au1 S1 C2 178.4(6) . . . . ?
S2 Au1 S1 C2 -1.9(5) . . . . ?
S1 Au1 S2 C1 1.5(5) . . . . ?
S11 Au1 S2 C1 -178.6(6) . . . . ?
S12 Au1 S2 C1 4E1(3) . . . . ?
S1 Au1 S11 C12 -1E1(5) . . . . ?
S12 Au1 S11 C12 1.2(6) . . . . ?
S2 Au1 S11 C12 -178.4(6) . . . . ?
S1 Au1 S12 C11 178.8(6) . . . . ?
S11 Au1 S12 C11 -1.1(6) . . . . ?
S2 Au1 S12 C11 14E1(3) . . . . ?
C4 S3 C1 C2 -3.4(13) . . . . ?
C4 S3 C1 S2 177.6(11) . . . . ?
Au1 S2 C1 C2 -0.4(15) . . . . ?
Au1 S2 C1 S3 178.6(9) . . . . ?
S3 C1 C2 N3 -1(2) . . . . ?
S2 C1 C2 N3 177.7(11) . . . . ?
S3 C1 C2 S1 179.3(10) . . . . ?
S2 C1 C2 S1 -2(2) . . . . ?
Au1 S1 C2 C1 2.5(16) . . . . ?
Au1 S1 C2 N3 -176.8(10) . . . . ?
C1 C2 N3 C4 7.2(19) . . . . ?
S1 C2 N3 C4 -173.5(11) . . . . ?
C2 N3 C4 S4 -175.7(11) . . . . ?
C2 N3 C4 S3 -10.3(15) . . . . ?
C5 S4 C4 N3 136.5(13) . . . . ?
C5 S4 C4 S3 -30.1(13) . . . . ?
C1 S3 C4 N3 9.6(13) . . . . ?
C1 S3 C4 S4 175.7(9) . . . . ?
C4 S4 C5 C6 -70.0(15) . . . . ?
Au1 S12 C11 C12 0.8(18) . . . . ?
Au1 S12 C11 S13 -179.5(9) . . . . ?
C14 S13 C11 C12 -5.0(12) . . . . ?
C14 S13 C11 S12 175.2(11) . . . . ?
S12 C11 C12 N13 -179.4(13) . . . . ?
S13 C11 C12 N13 0.9(18) . . . . ?
S12 C11 C12 S11 0(2) . . . . ?
S13 C11 C12 S11 -179.5(10) . . . . ?
Au1 S11 C12 C11 -1.2(15) . . . . ?
Au1 S11 C12 N13 178.5(13) . . . . ?
C11 C12 N13 C14 5(2) . . . . ?
S11 C12 N13 C14 -174.5(12) . . . . ?
C12 N13 C14 S13 -9.1(16) . . . . ?
C12 N13 C14 S14 -170.9(11) . . . . ?
C11 S13 C14 N13 8.0(11) . . . . ?
C11 S13 C14 S14 169.4(10) . . . . ?
C15 S14 C14 N13 -28.6(14) . . . . ?
C15 S14 C14 S13 171.6(9) . . . . ?
C14 S14 C15 C16 -166.5(11) . . . . ?
C81 P1 C51 C52 90.8(7) . . . . ?
C61 P1 C51 C52 -149.2(6) . . . . ?
C71 P1 C51 C52 -32.8(9) . . . . ?
C81 P1 C51 C56 -82.2(8) . . . . ?
C61 P1 C51 C56 37.8(8) . . . . ?
C71 P1 C51 C56 154.2(6) . . . . ?
C56 C51 C52 C53 0 . . . . ?
P1 C51 C52 C53 -173.2(7) . . . . ?
C51 C52 C53 C54 0 . . . . ?
C52 C53 C54 C55 0 . . . . ?
C53 C54 C55 C56 0 . . . . ?
C54 C55 C56 C51 0 . . . . ?
C52 C51 C56 C55 0 . . . . ?
P1 C51 C56 C55 172.8(8) . . . . ?
C81 P1 C61 C62 55.6(11) . . . . ?
C51 P1 C61 C62 -67.4(9) . . . . ?
C71 P1 C61 C62 174.2(7) . . . . ?
C81 P1 C61 C66 -126.0(6) . . . . ?
C51 P1 C61 C66 111.1(7) . . . . ?
C71 P1 C61 C66 -7.3(8) . . . . ?
C66 C61 C62 C63 0 . . . . ?
P1 C61 C62 C63 178.4(10) . . . . ?
C61 C62 C63 C64 0 . . . . ?
C62 C63 C64 C65 0 . . . . ?
C63 C64 C65 C66 0 . . . . ?
C64 C65 C66 C61 0 . . . . ?
C62 C61 C66 C65 0 . . . . ?
P1 C61 C66 C65 -178.5(9) . . . . ?
C81 P1 C71 C72 12.4(8) . . . . ?
C51 P1 C71 C72 136.1(6) . . . . ?
C61 P1 C71 C72 -102.9(7) . . . . ?
C81 P1 C71 C76 -171.9(6) . . . . ?
C51 P1 C71 C76 -48.1(9) . . . . ?
C61 P1 C71 C76 72.9(7) . . . . ?
C76 C71 C72 C73 0 . . . . ?
P1 C71 C72 C73 175.7(8) . . . . ?
C71 C72 C73 C74 0 . . . . ?
C72 C73 C74 C75 0 . . . . ?
C73 C74 C75 C76 0 . . . . ?
C74 C75 C76 C71 0 . . . . ?
C72 C71 C76 C75 0 . . . . ?
P1 C71 C76 C75 -175.8(8) . . . . ?
C51 P1 C81 C82 170.5(6) . . . . ?
C61 P1 C81 C82 47.0(9) . . . . ?
C71 P1 C81 C82 -67.5(8) . . . . ?
C51 P1 C81 C86 -2.8(10) . . . . ?
C61 P1 C81 C86 -126.3(7) . . . . ?
C71 P1 C81 C86 119.2(7) . . . . ?
C86 C81 C82 C83 0 . . . . ?
P1 C81 C82 C83 -173.8(9) . . . . ?
C81 C82 C83 C84 0 . . . . ?
C82 C83 C84 C85 0 . . . . ?
C83 C84 C85 C86 0 . . . . ?
C84 C85 C86 C81 0 . . . . ?
C82 C81 C86 C85 0 . . . . ?
P1 C81 C86 C85 172.9(11) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR FA157                                                  #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuEtStzdt2
_database_code_depnum_ccdc_archive 'CCDC 1410423'
_audit_update_record             
;
2015-07-03 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

_audit_creation_date             2014-10-02T09:21:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H10 Au N2 S8'
_chemical_formula_sum            'C10 H10 Au N2 S8'
_chemical_formula_weight         611.65
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5056(4)
_cell_length_b                   7.9184(4)
_cell_length_c                   15.1842(8)
_cell_angle_alpha                89.020(2)
_cell_angle_beta                 87.077(2)
_cell_angle_gamma                66.212(2)
_cell_volume                     824.69(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5898
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.34
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.609


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_number            11063
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.961
_reflns_number_total             11063
_reflns_number_gt                9737
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0450P)²+2.7553P] 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_number_reflns         11063
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.087
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.87
_refine_diff_density_rms         0.213

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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 0.76078(2) 0.16725(2) 0.037150(10) 0.01376(6) Uani 1 1 d . . .
S1 S 0.72985(16) -0.11097(14) 0.05110(7) 0.0174(2) Uani 1 1 d . . .
S2 S 0.81278(17) 0.17127(15) 0.18601(7) 0.0203(2) Uani 1 1 d . . .
S3 S 0.75394(17) -0.33596(15) 0.21769(7) 0.0200(2) Uani 1 1 d . . .
S4 S 0.80574(18) -0.35185(16) 0.41561(7) 0.0243(3) Uani 1 1 d . . .
C1 C 0.7671(6) -0.1490(6) 0.1616(3) 0.0174(9) Uani 1 1 d . . .
C2 C 0.7974(6) -0.0327(6) 0.2195(3) 0.0184(9) Uani 1 1 d . . .
N3 N 0.8165(5) -0.0867(5) 0.3069(2) 0.0213(8) Uani 1 1 d . . .
C4 C 0.7965(6) -0.2428(6) 0.3146(3) 0.0183(9) Uani 1 1 d . . .
C5 C 0.7543(8) -0.5470(6) 0.3837(3) 0.0292(11) Uani 1 1 d . . .
H5A H 0.6246 -0.502 0.3581 0.035 Uiso 1 1 calc R . .
H5B H 0.8529 -0.6211 0.3382 0.035 Uiso 1 1 calc R . .
C6 C 0.7580(7) -0.6667(7) 0.4634(3) 0.0340(12) Uani 1 1 d . . .
H6A H 0.885 -0.7076 0.4898 0.051 Uiso 1 1 calc R . .
H6B H 0.7362 -0.7746 0.4449 0.051 Uiso 1 1 calc R . .
H6C H 0.655 -0.5952 0.5068 0.051 Uiso 1 1 calc R . .
S11 S 0.70712(16) 0.16425(15) -0.11143(7) 0.0179(2) Uani 1 1 d . . .
S12 S 0.79917(17) 0.44218(15) 0.02251(7) 0.0189(2) Uani 1 1 d . . .
S13 S 0.75728(16) 0.67543(15) -0.14255(7) 0.0187(2) Uani 1 1 d . . .
S14 S 0.69413(18) 0.69457(16) -0.33973(7) 0.0231(2) Uani 1 1 d . . .
C11 C 0.7579(6) 0.4849(6) -0.0875(3) 0.0164(9) Uani 1 1 d . . .
C12 C 0.7243(6) 0.3661(6) -0.1452(3) 0.0156(9) Uani 1 1 d . . .
N13 N 0.7020(5) 0.4231(5) -0.2321(2) 0.0196(8) Uani 1 1 d . . .
C14 C 0.7149(6) 0.5821(6) -0.2396(3) 0.0176(9) Uani 1 1 d . . .
C15 C 0.7100(7) 0.9058(6) -0.3061(3) 0.0211(9) Uani 1 1 d . . .
H15A H 0.5969 0.9764 -0.266 0.025 Uiso 1 1 calc R . .
H15B H 0.8302 0.8762 -0.2738 0.025 Uiso 1 1 calc R . .
C16 C 0.7129(8) 1.0221(7) -0.3864(3) 0.0330(12) Uani 1 1 d . . .
H16A H 0.8279 0.9539 -0.4248 0.05 Uiso 1 1 calc R . .
H16B H 0.718 1.1376 -0.3674 0.05 Uiso 1 1 calc R . .
H16C H 0.5948 1.0497 -0.4188 0.05 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.3117(10) . ?
Au1 S12 2.3140(11) . ?
Au1 S11 2.3141(10) . ?
Au1 S2 2.3161(11) . ?
S1 C1 1.716(4) . ?
S2 C2 1.731(4) . ?
S3 C1 1.730(4) . ?
S3 C4 1.757(4) . ?
S4 C4 1.738(4) . ?
S4 C5 1.816(5) . ?
C1 C2 1.375(6) . ?
C2 N3 1.383(5) . ?
N3 C4 1.307(5) . ?
C5 C6 1.519(6) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
S11 C12 1.722(4) . ?
S12 C11 1.717(4) . ?
S13 C11 1.711(4) . ?
S13 C14 1.760(4) . ?
S14 C14 1.730(4) . ?
S14 C15 1.808(4) . ?
C11 C12 1.400(6) . ?
C12 N13 1.383(5) . ?
N13 C14 1.304(5) . ?
C15 C16 1.519(6) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?


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 S12 178.71(4) . . ?
S1 Au1 S11 88.55(4) . . ?
S12 Au1 S11 91.44(4) . . ?
S1 Au1 S2 91.49(4) . . ?
S12 Au1 S2 88.52(4) . . ?
S11 Au1 S2 179.70(4) . . ?
C1 S1 Au1 99.47(14) . . ?
C2 S2 Au1 100.52(15) . . ?
C1 S3 C4 87.9(2) . . ?
C4 S4 C5 100.8(2) . . ?
C2 C1 S1 126.1(3) . . ?
C2 C1 S3 110.0(3) . . ?
S1 C1 S3 123.8(2) . . ?
C1 C2 N3 116.7(4) . . ?
C1 C2 S2 122.3(3) . . ?
N3 C2 S2 120.9(3) . . ?
C4 N3 C2 108.7(4) . . ?
N3 C4 S4 122.2(3) . . ?
N3 C4 S3 116.7(3) . . ?
S4 C4 S3 121.2(3) . . ?
C6 C5 S4 110.1(3) . . ?
C6 C5 H5A 109.6 . . ?
S4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
S4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 S11 Au1 100.72(14) . . ?
C11 S12 Au1 100.16(14) . . ?
C11 S13 C14 88.4(2) . . ?
C14 S14 C15 100.8(2) . . ?
C12 C11 S13 110.4(3) . . ?
C12 C11 S12 124.6(3) . . ?
S13 C11 S12 125.0(2) . . ?
N13 C12 C11 115.4(4) . . ?
N13 C12 S11 121.6(3) . . ?
C11 C12 S11 123.0(3) . . ?
C14 N13 C12 109.5(3) . . ?
N13 C14 S14 122.0(3) . . ?
N13 C14 S13 116.4(3) . . ?
S14 C14 S13 121.7(2) . . ?
C16 C15 S14 110.1(3) . . ?
C16 C15 H15A 109.6 . . ?
S14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
S14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
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 . . ?


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
S11 Au1 S1 C1 179.45(15) . . . . ?
S2 Au1 S1 C1 -0.85(16) . . . . ?
S1 Au1 S2 C2 -0.17(15) . . . . ?
S12 Au1 S2 C2 -178.88(15) . . . . ?
Au1 S1 C1 C2 2.3(4) . . . . ?
Au1 S1 C1 S3 177.4(2) . . . . ?
C4 S3 C1 C2 -1.3(3) . . . . ?
C4 S3 C1 S1 -177.1(3) . . . . ?
S1 C1 C2 N3 177.5(3) . . . . ?
S3 C1 C2 N3 1.8(5) . . . . ?
S1 C1 C2 S2 -2.9(6) . . . . ?
S3 C1 C2 S2 -178.6(2) . . . . ?
Au1 S2 C2 C1 1.6(4) . . . . ?
Au1 S2 C2 N3 -178.8(3) . . . . ?
C1 C2 N3 C4 -1.3(5) . . . . ?
S2 C2 N3 C4 179.1(3) . . . . ?
C2 N3 C4 S4 -178.4(3) . . . . ?
C2 N3 C4 S3 0.1(5) . . . . ?
C5 S4 C4 N3 176.6(4) . . . . ?
C5 S4 C4 S3 -1.9(3) . . . . ?
C1 S3 C4 N3 0.7(4) . . . . ?
C1 S3 C4 S4 179.3(3) . . . . ?
C4 S4 C5 C6 179.1(3) . . . . ?
S1 Au1 S11 C12 -179.31(15) . . . . ?
S12 Au1 S11 C12 -0.59(15) . . . . ?
S11 Au1 S12 C11 1.86(15) . . . . ?
S2 Au1 S12 C11 -177.84(15) . . . . ?
C14 S13 C11 C12 -0.7(3) . . . . ?
C14 S13 C11 S12 178.0(3) . . . . ?
Au1 S12 C11 C12 -3.4(4) . . . . ?
Au1 S12 C11 S13 178.1(2) . . . . ?
S13 C11 C12 N13 1.2(5) . . . . ?
S12 C11 C12 N13 -177.5(3) . . . . ?
S13 C11 C12 S11 -177.8(2) . . . . ?
S12 C11 C12 S11 3.6(6) . . . . ?
Au1 S11 C12 N13 179.8(3) . . . . ?
Au1 S11 C12 C11 -1.3(4) . . . . ?
C11 C12 N13 C14 -1.1(5) . . . . ?
S11 C12 N13 C14 177.8(3) . . . . ?
C12 N13 C14 S14 179.9(3) . . . . ?
C12 N13 C14 S13 0.6(5) . . . . ?
C15 S14 C14 N13 176.9(4) . . . . ?
C15 S14 C14 S13 -3.8(3) . . . . ?
C11 S13 C14 N13 0.0(4) . . . . ?
C11 S13 C14 S14 -179.3(3) . . . . ?
C14 S14 C15 C16 175.0(3) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR FA181                                                  #
#----------------------------------------------------------------------------#
