# 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_aunsscooh_cl
_database_code_depnum_ccdc_archive 'CCDC 1062294'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_audit_creation_date             2014-09-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H14 Au N2 O4 S4, Cl, 3(H2 O)'
_chemical_formula_sum            'C12 H20 Au Cl N2 O7 S4'
_chemical_formula_weight         664.96
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_diffrn_ambient_temperature      120.0(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4839(5)
_cell_length_b                   10.6956(8)
_cell_length_c                   16.2649(9)
_cell_angle_alpha                79.106(6)
_cell_angle_beta                 87.562(5)
_cell_angle_gamma                75.111(6)
_cell_volume                     1070.42(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.0620
_cell_measurement_theta_min      4.3720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.046
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 4 0.0826
-4 0 5 0.0762
1 -1 10 0.0231
0 0 -10 0.0147
-2 -5 -7 0.0677
0 0 10 0.0091
4 2 -4 0.0933
-3 -1 -7 0.0674
-1 5 8 0.0582
2 -2 -8 0.0423
-2 -7 -3 0.0823
3 -2 6 0.0449
1 -1 10 0.0241
-1 1 -10 0.0203
2 7 3 0.0793

_exptl_crystal_size_max          0.1776
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.0304
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10803
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         4.352
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   90.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363 -125.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00  104.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363   77.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00  109.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363   38.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega -141.00  -98.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  160.0000  -71.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega  -77.00  -50.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  160.0000  -71.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  124.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   21.1871 29

#__ type_ start__ end____ width___ exp.time_
  7 omega    9.00   34.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   21.1871 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  131.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  138.6239 88

#__ type_ start__ end____ width___ exp.time_
  9 omega  112.00  163.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00   68.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   65.00   92.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  113.00  161.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega   26.00   70.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  136.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   68.00   95.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -25.8869 27

#__ type_ start__ end____ width___ exp.time_
 16 omega  120.00  170.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000    0.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   12.00   49.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000    0.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 18 omega   29.00   68.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 19 omega   20.00   98.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 20 omega   15.00   45.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 21 omega   48.00   77.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 22 omega   19.00   69.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 23 omega   19.00   70.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega   77.00  113.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00   64.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega  116.00  172.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
 27 omega   60.00  122.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
 28 omega   22.00   49.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -25.8869 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   51.00   78.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   67.00  106.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega    9.00   40.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  138.6239 31

#__ type_ start__ end____ width___ exp.time_
 32 omega   47.00  115.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 33 omega   51.00   76.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   70.00   95.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   92.00  127.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000 -146.8835 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.2403625000
_diffrn_orient_matrix_UB_12      -0.0683529000
_diffrn_orient_matrix_UB_13      0.0060139000
_diffrn_orient_matrix_UB_21      0.0202730000
_diffrn_orient_matrix_UB_22      0.0420841000
_diffrn_orient_matrix_UB_23      -0.0953307000
_diffrn_orient_matrix_UB_31      0.0475503000
_diffrn_orient_matrix_UB_32      0.1286545000
_diffrn_orient_matrix_UB_33      0.0134122000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3520
_reflns_number_total             3806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+2.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          
;

_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All H(H,H) groups, All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2 = O12-H12
 0.84 with sigma of 0.02
 O3-H3A = O3-H3B = O4-H4D = O4-H4C = O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 H5B-H5A = H4D-H4C = H3A-H3B
 1.388 with sigma of 0.02
 N2-H2A ∼ N1-H1
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C14(H14A,H14B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.24376(3) 0.41066(2) 0.53373(2) 0.03787(9) Uani 1 1 d . . . . .
S1 S 0.75537(19) 0.25290(12) 0.50437(8) 0.0312(3) Uani 1 1 d . . . . .
S2 S 0.3673(2) 0.41643(13) 0.39909(9) 0.0410(3) Uani 1 1 d . . . . .
S3 S 0.5650(2) 0.25082(13) 0.71225(8) 0.0397(3) Uani 1 1 d . . . . .
S4 S 0.1029(2) 0.40581(14) 0.66528(10) 0.0435(3) Uani 1 1 d . . . . .
O1 O 1.0166(6) 0.0966(3) 0.6291(2) 0.0363(8) Uani 1 1 d . . . . .
O2 O 1.3673(6) 0.0080(4) 0.6218(3) 0.0454(9) Uani 1 1 d D . . . .
O11 O 0.7121(8) -0.0572(4) 0.8756(3) 0.0589(12) Uani 1 1 d . . . . .
O12 O 1.0386(7) -0.0755(5) 0.9167(4) 0.0669(13) Uani 1 1 d D . . . .
N1 N 0.7509(7) 0.2959(4) 0.3471(3) 0.0352(10) Uani 1 1 d . . . . .
H1 H 0.689(10) 0.325(6) 0.300(3) 0.042(17) Uiso 1 1 d . . . . .
N2 N 0.2918(8) 0.3316(5) 0.8150(3) 0.0412(11) Uani 1 1 d . . . . .
H2A H 0.176(9) 0.374(6) 0.834(4) 0.041(17) Uiso 1 1 d . . . . .
H2 H 1.342(12) 0.003(7) 0.6739(16) 0.061 Uiso 1 1 d DR . . . .
H12 H 1.041(12) -0.156(3) 0.932(5) 0.061 Uiso 1 1 d DR . . . .
C1 C 0.6237(8) 0.3233(5) 0.4117(3) 0.0344(11) Uani 1 1 d . . . . .
C2 C 0.9569(9) 0.2215(5) 0.3690(3) 0.0355(11) Uani 1 1 d . . . . .
C3 C 0.9861(8) 0.1880(5) 0.4523(3) 0.0310(11) Uani 1 1 d . . . . .
C4 C 1.1911(8) 0.1069(5) 0.4953(3) 0.0339(11) Uani 1 1 d . . . . .
H4A H 1.3020 0.1560 0.4811 0.041 Uiso 1 1 calc R . . . .
H4B H 1.2378 0.0245 0.4726 0.041 Uiso 1 1 calc R . . . .
C5 C 1.1778(8) 0.0714(5) 0.5901(3) 0.0327(11) Uani 1 1 d . . . . .
C6 C 1.1097(10) 0.1884(6) 0.3001(4) 0.0470(14) Uani 1 1 d . . . . .
H6A H 1.0502 0.1416 0.2646 0.071 Uiso 1 1 calc GR . . . .
H6B H 1.2457 0.1323 0.3243 0.071 Uiso 1 1 calc GR . . . .
H6C H 1.1332 0.2696 0.2663 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.3119(9) 0.3331(5) 0.7334(4) 0.0384(12) Uani 1 1 d . . . . .
C12 C 0.4681(9) 0.2669(6) 0.8642(4) 0.0408(12) Uani 1 1 d . . . . .
C13 C 0.6355(9) 0.2151(5) 0.8186(4) 0.0388(12) Uani 1 1 d . . . . .
C14 C 0.8526(9) 0.1342(6) 0.8473(4) 0.0432(13) Uani 1 1 d . . . . .
H14A H 0.9022 0.1715 0.8918 0.052 Uiso 1 1 calc R . . . .
H14B H 0.9529 0.1388 0.7999 0.052 Uiso 1 1 calc R . . . .
C15 C 0.8560(10) -0.0093(6) 0.8809(3) 0.0431(13) Uani 1 1 d . . . . .
C16 C 0.4573(11) 0.2620(8) 0.9564(4) 0.0597(17) Uani 1 1 d . . . . .
H16A H 0.4174 0.3518 0.9678 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.5970 0.2154 0.9817 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.3503 0.2155 0.9803 0.089 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.8487(2) 0.48586(16) 0.87871(9) 0.0498(3) Uani 1 1 d . . . . .
O3 O 0.3704(8) -0.0586(7) 0.7803(3) 0.0758(16) Uani 1 1 d D . . . .
H3A H 0.426(17) -0.017(7) 0.809(5) 0.114 Uiso 1 1 d DR . . . .
H3B H 0.393(17) -0.139(3) 0.803(6) 0.114 Uiso 1 1 d DR . . . .
O4 O 0.3988(8) 0.6543(6) 0.8162(3) 0.0658(14) Uani 1 1 d D . . . .
H4C H 0.310(10) 0.654(8) 0.856(4) 0.099 Uiso 1 1 d DR . . . .
H4D H 0.508(9) 0.590(6) 0.829(5) 0.099 Uiso 1 1 d DR . . . .
O5 O 0.9054(7) 0.3352(4) 1.0593(3) 0.0512(10) Uani 1 1 d D . . . .
H5A H 0.886(13) 0.375(7) 1.0085(19) 0.077 Uiso 1 1 d DR . . . .
H5B H 0.987(11) 0.369(7) 1.083(4) 0.077 Uiso 1 1 d DR . . . .


_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 Au1 3.3535(5) 2_566 ?
Au1 S2 2.2948(15) . ?
Au1 S4 2.2873(15) . ?
S1 C1 1.708(5) . ?
S1 C3 1.737(5) . ?
S2 C1 1.702(5) . ?
S3 C11 1.706(6) . ?
S3 C13 1.754(6) . ?
S4 C11 1.712(6) . ?
O1 C5 1.196(6) . ?
O2 H2 0.85(2) . ?
O2 C5 1.315(7) . ?
O11 C15 1.187(7) . ?
O12 H12 0.84(2) . ?
O12 C15 1.308(8) . ?
N1 H1 0.85(5) . ?
N1 C1 1.337(7) . ?
N1 C2 1.390(7) . ?
N2 H2A 0.85(5) . ?
N2 C11 1.325(8) . ?
N2 C12 1.375(8) . ?
C2 C3 1.343(7) . ?
C2 C6 1.496(8) . ?
C3 C4 1.505(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 C13 1.346(8) . ?
C12 C16 1.490(9) . ?
C13 C14 1.492(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O3 H3A 0.85(2) . ?
O3 H3B 0.85(2) . ?
O4 H4C 0.85(2) . ?
O4 H4D 0.85(2) . ?
O5 H5A 0.85(2) . ?
O5 H5B 0.85(2) . ?

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 Au1 91.61(3) . 2_566 ?
S4 Au1 Au1 85.71(4) . 2_566 ?
S4 Au1 S2 176.94(5) . . ?
C1 S1 C3 91.3(3) . . ?
C1 S2 Au1 103.47(19) . . ?
C11 S3 C13 91.5(3) . . ?
C11 S4 Au1 106.22(19) . . ?
C5 O2 H2 101(5) . . ?
C15 O12 H12 111(5) . . ?
C1 N1 H1 114(4) . . ?
C1 N1 C2 114.9(5) . . ?
C2 N1 H1 131(4) . . ?
C11 N2 H2A 120(4) . . ?
C11 N2 C12 117.0(5) . . ?
C12 N2 H2A 123(4) . . ?
S2 C1 S1 126.7(3) . . ?
N1 C1 S1 110.6(4) . . ?
N1 C1 S2 122.7(4) . . ?
N1 C2 C6 118.1(5) . . ?
C3 C2 N1 112.4(5) . . ?
C3 C2 C6 129.5(5) . . ?
C2 C3 S1 110.8(4) . . ?
C2 C3 C4 125.0(5) . . ?
C4 C3 S1 124.2(4) . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C3 C4 C5 114.9(4) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
O1 C5 O2 125.7(5) . . ?
O1 C5 C4 124.2(5) . . ?
O2 C5 C4 110.1(4) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C11 S4 128.4(4) . . ?
N2 C11 S3 109.6(4) . . ?
N2 C11 S4 121.9(4) . . ?
N2 C12 C16 119.9(5) . . ?
C13 C12 N2 111.9(5) . . ?
C13 C12 C16 128.3(6) . . ?
C12 C13 S3 110.0(4) . . ?
C12 C13 C14 129.2(5) . . ?
C14 C13 S3 120.7(4) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.3(5) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
O11 C15 O12 123.2(6) . . ?
O11 C15 C14 124.8(6) . . ?
O12 C15 C14 112.0(5) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H3A O3 H3B 110(4) . . ?
H4C O4 H4D 109(3) . . ?
H5A O5 H5B 109(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.85(5) 1.95(5) 2.774(6) 164(6) 2_666
N2 H2A Cl1 0.85(5) 2.31(5) 3.163(5) 176(6) 1_455
O2 H2 O3 0.85(2) 1.73(3) 2.540(6) 159(8) 1_655
O12 H12 O5 0.84(2) 1.84(3) 2.661(7) 164(8) 2_757
O3 H3A O11 0.85(2) 2.09(8) 2.762(7) 135(9) .
O3 H3B O4 0.85(2) 2.17(3) 2.974(9) 158(8) 1_545
O4 H4C O5 0.85(2) 1.92(2) 2.763(6) 176(8) 2_667
O4 H4D Cl1 0.85(2) 2.31(4) 3.106(5) 157(9) .
O5 H5A Cl1 0.85(2) 2.21(2) 3.059(5) 177(6) .
O5 H5B Cl1 0.85(2) 2.28(3) 3.107(5) 163(7) 2_767

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 S2 C1 S1 -3.6(4) . . . . ?
Au1 S2 C1 N1 176.5(4) . . . . ?
Au1 S4 C11 S3 -11.7(4) . . . . ?
Au1 S4 C11 N2 170.1(4) . . . . ?
S1 C3 C4 C5 6.3(6) . . . . ?
S3 C13 C14 C15 -98.5(5) . . . . ?
N1 C2 C3 S1 -1.3(5) . . . . ?
N1 C2 C3 C4 179.4(4) . . . . ?
N2 C12 C13 S3 0.3(6) . . . . ?
N2 C12 C13 C14 -177.7(5) . . . . ?
C1 S1 C3 C2 0.4(4) . . . . ?
C1 S1 C3 C4 179.6(4) . . . . ?
C1 N1 C2 C3 1.9(6) . . . . ?
C1 N1 C2 C6 -179.1(5) . . . . ?
C2 N1 C1 S1 -1.6(6) . . . . ?
C2 N1 C1 S2 178.3(4) . . . . ?
C2 C3 C4 C5 -174.5(5) . . . . ?
C3 S1 C1 S2 -179.2(4) . . . . ?
C3 S1 C1 N1 0.7(4) . . . . ?
C3 C4 C5 O1 5.0(7) . . . . ?
C3 C4 C5 O2 -176.1(4) . . . . ?
C6 C2 C3 S1 179.9(5) . . . . ?
C6 C2 C3 C4 0.6(9) . . . . ?
C11 S3 C13 C12 -0.5(5) . . . . ?
C11 S3 C13 C14 177.7(5) . . . . ?
C11 N2 C12 C13 0.1(7) . . . . ?
C11 N2 C12 C16 179.6(6) . . . . ?
C12 N2 C11 S3 -0.5(6) . . . . ?
C12 N2 C11 S4 178.0(4) . . . . ?
C12 C13 C14 C15 79.4(8) . . . . ?
C13 S3 C11 S4 -177.8(4) . . . . ?
C13 S3 C11 N2 0.5(4) . . . . ?
C13 C14 C15 O11 9.3(8) . . . . ?
C13 C14 C15 O12 -171.0(5) . . . . ?
C16 C12 C13 S3 -179.2(6) . . . . ?
C16 C12 C13 C14 2.8(11) . . . . ?

####################################################################### 
# 
# 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_Au_NSSCOOH_Na
_database_code_depnum_ccdc_archive 'CCDC 1062295'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_audit_creation_date             2015-02-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H40 Au2 N4 Na6 O18 S8, 2(H2 O)'
_chemical_formula_sum            'C24 H44 Au2 N4 Na6 O20 S8'
_chemical_formula_weight         1496.98
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'light yellow'
_diffrn_ambient_temperature      120.0(0)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_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                   11.8332(4)
_cell_length_b                   21.4246(8)
_cell_length_c                   18.7942(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.843(3)
_cell_angle_gamma                90
_cell_volume                     4762.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.8240
_cell_measurement_theta_min      4.2540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.905
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2104
_exptl_crystal_size_mid          0.1463
_exptl_crystal_size_min          0.0868
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35597
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         67.056
_diffrn_reflns_theta_min         4.127
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8863   38.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  125.00  168.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  119.00  146.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   89.00  115.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   69.00  162.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  121.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -135.9426 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -121.5125 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00  129.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  -81.6432 71

#__ type_ start__ end____ width___ exp.time_
  9 omega   96.00  126.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega   70.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   62.00  125.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  153.0571 63

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   84.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00   77.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   65.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   34.00   61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -121.5125 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   58.00   84.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00   74.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   24.00   75.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 20 omega   24.00   51.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   11.00   37.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -135.9426 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   11.00   43.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  -81.6432 32

#__ type_ start__ end____ width___ exp.time_
 23 omega   14.00   80.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
 24 omega   21.00   69.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 25 omega   19.00   51.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 26 omega   18.00   45.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   18.00   44.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   20.00   47.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   68.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 30 omega   69.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   67.00   94.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega  -30.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8863  -57.0000 -120.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1194982000
_diffrn_orient_matrix_UB_12      0.0245954000
_diffrn_orient_matrix_UB_13      -0.0141977000
_diffrn_orient_matrix_UB_21      0.0477722000
_diffrn_orient_matrix_UB_22      -0.0664899000
_diffrn_orient_matrix_UB_23      0.0093096000
_diffrn_orient_matrix_UB_31      -0.0198358000
_diffrn_orient_matrix_UB_32      -0.0121536000
_diffrn_orient_matrix_UB_33      -0.0802391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6653
_reflns_number_total             8441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8441
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+69.3038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H45a,H45b} of O45
 At 1.5 times of:
  All H(H) groups, {H50a,H50b} of O50, {H40a,H40b} of O40, {H46a,H46b} of O46,
   {H48a,H48b} of O48, All C(H,H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O40-H40a = O40-H40b = O41-H41b = O41-H41a = O42-H42b = O42-H42a = O43-H43b =
 O43-H43a = O44-H44b = O44-H44a = O46-H46b = O46-H46a = O48-H48b = O48-H48a =
 O49-H49a = O49-H49b = O51-H51b = O51-H51a
 0.84 with sigma of 0.02
 H40a-H40b = H41a-H41b = H42b-H42a = H43b-H43a = H44b-H44a = H46b-H46a = H48b-
 H48a = H49b-H49a = H51b-H51a
 1.388 with sigma of 0.02
3.a Rotating group:
 O45(H45a,H45b), O47(H47a,H47b), O50(H50a,H50b)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C14(H14a,H14b), C24(H24a,H24b), C34(H34a,H34b)
3.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C16(H16a,H16b,H16c), C26(H26a,H26b,H26c), C36(H36a,H36b,H36c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.79629(3) 0.53352(2) 0.74288(2) 0.02603(11) Uani 1 1 d . . . . .
Au2 Au 0.74855(3) 0.67847(2) 0.71948(2) 0.02575(11) Uani 1 1 d . . . . .
S1 S 0.6560(2) 0.52952(11) 0.65589(12) 0.0296(5) Uani 1 1 d . . . . .
S2 S 0.75146(19) 0.39663(11) 0.65905(12) 0.0266(5) Uani 1 1 d . . . . .
S11 S 0.9384(2) 0.53911(11) 0.82902(12) 0.0283(5) Uani 1 1 d . . . . .
S12 S 0.81273(19) 0.41979(11) 0.86566(12) 0.0266(5) Uani 1 1 d . . . . .
S21 S 0.5720(2) 0.67649(11) 0.66490(12) 0.0278(5) Uani 1 1 d . . . . .
S22 S 0.57196(19) 0.79492(11) 0.75489(12) 0.0265(5) Uani 1 1 d . . . . .
S31 S 0.9248(2) 0.68330(11) 0.77364(12) 0.0274(5) Uani 1 1 d . . . . .
S32 S 0.89857(19) 0.81216(11) 0.70293(11) 0.0255(5) Uani 1 1 d . . . . .
Na1 Na 1.1205(3) 0.95875(18) 0.48434(18) 0.0286(8) Uani 1 1 d . . . . .
Na2 Na 1.0248(3) 0.78391(17) 0.55116(19) 0.0295(8) Uani 1 1 d . . . . .
Na3 Na 0.9961(3) 0.62688(18) 0.51521(19) 0.0311(8) Uani 1 1 d . . . . .
Na4 Na 0.7951(3) 0.53877(19) 0.4949(2) 0.0350(9) Uani 1 1 d . . . . .
Na5 Na 0.4295(3) 0.73068(18) 0.87805(19) 0.0307(8) Uani 1 1 d . . . . .
Na6 Na 0.3390(3) 0.56249(17) 0.87794(19) 0.0289(8) Uani 1 1 d . . . . .
O1 O 0.8440(6) 0.3037(3) 0.5053(4) 0.0348(16) Uani 1 1 d . . . . .
O2 O 0.8826(6) 0.2147(3) 0.5609(3) 0.0305(15) Uani 1 1 d . . . . .
O11 O 0.7280(7) 0.3634(4) 1.0464(4) 0.049(2) Uani 1 1 d . . . . .
O12 O 0.6522(6) 0.2737(3) 1.0085(4) 0.0307(15) Uani 1 1 d . . . . .
O21 O 0.4469(6) 0.8362(3) 0.8916(3) 0.0347(16) Uani 1 1 d . . . . .
O22 O 0.4278(6) 0.9375(3) 0.9093(3) 0.0315(15) Uani 1 1 d . . . . .
O31 O 1.0330(5) 0.8886(3) 0.5784(3) 0.0284(14) Uani 1 1 d . . . . .
O32 O 1.0209(5) 0.9911(3) 0.5875(3) 0.0247(13) Uani 1 1 d . . . . .
O40 O 1.1796(6) 0.8954(3) 0.3955(4) 0.0318(15) Uani 1 1 d D . . . .
H40A H 1.223(8) 0.905(4) 0.363(5) 0.048 Uiso 1 1 d DR . . . .
H40B H 1.177(10) 0.8571(13) 0.402(6) 0.048 Uiso 1 1 d DR . . . .
O41 O 1.0336(6) 0.6897(3) 0.6170(3) 0.0322(16) Uani 1 1 d D . . . .
O42 O 0.9384(6) 0.5410(3) 0.5855(4) 0.0354(16) Uani 1 1 d D . . . .
H42A H 0.971(8) 0.506(2) 0.584(5) 0.03(3) Uiso 1 1 d D . . . .
H42B H 0.902(10) 0.545(5) 0.623(4) 0.06(4) Uiso 1 1 d D . . . .
H41A H 1.103(3) 0.684(8) 0.626(7) 0.095 Uiso 1 1 d DR . . . .
O45 O 0.8269(6) 0.4298(4) 0.4786(4) 0.0403(18) Uani 1 1 d . . . . .
H45A H 0.7911 0.3975 0.4974 0.048 Uiso 1 1 d GR . . . .
H45B H 0.7938 0.4327 0.4401 0.048 Uiso 1 1 d GR . . . .
O46 O 0.6169(6) 0.5059(4) 0.4506(4) 0.0349(16) Uani 1 1 d D . . . .
H46A H 0.602(8) 0.482(5) 0.485(5) 0.052 Uiso 1 1 d DR . . . .
H46B H 0.560(6) 0.528(5) 0.439(6) 0.052 Uiso 1 1 d DR . . . .
O47 O 0.7892(6) 0.6489(3) 0.5263(4) 0.0377(17) Uani 1 1 d . . . . .
H47A H 0.7477 0.6693 0.4943 0.057 Uiso 1 1 d GR . . . .
H47B H 0.7592 0.6536 0.5683 0.057 Uiso 1 1 d GR . . . .
H51A H 1.286(8) 1.042(3) 0.517(6) 0.057 Uiso 1 1 d DR . . . .
O48 O 0.2444(6) 0.7121(4) 0.8202(4) 0.0347(16) Uani 1 1 d D . . . .
H48A H 0.229(8) 0.682(4) 0.846(6) 0.052 Uiso 1 1 d DR . . . .
H48B H 0.188(6) 0.736(4) 0.814(6) 0.052 Uiso 1 1 d DR . . . .
O49 O 0.4711(6) 0.6286(3) 0.8219(4) 0.0319(15) Uani 1 1 d D . . . .
H49A H 0.533(5) 0.618(6) 0.840(4) 0.04(3) Uiso 1 1 d D . . . .
H49B H 0.471(8) 0.625(6) 0.7773(12) 0.05(4) Uiso 1 1 d D . . . .
H41B H 0.995(9) 0.678(7) 0.651(5) 0.075 Uiso 1 1 d DR . . . .
O50 O 0.2163(7) 0.5340(6) 0.7889(4) 0.073(3) Uani 1 1 d . . . . .
H50A H 0.2355 0.5206 0.7454 0.110 Uiso 1 1 d GR . . . .
H50B H 0.1400 0.5341 0.7913 0.110 Uiso 1 1 d GR . . . .
O51 O 1.2818(6) 1.0072(3) 0.5377(4) 0.0296(15) Uani 1 1 d D . . . .
H51B H 1.345(4) 0.996(4) 0.556(5) 0.03(3) Uiso 1 1 d D . . . .
N1 N 0.5821(7) 0.4297(4) 0.5818(4) 0.0274(17) Uani 1 1 d . . . . .
N11 N 1.0037(7) 0.4502(4) 0.9222(4) 0.0264(17) Uani 1 1 d . . . . .
N21 N 0.4250(7) 0.7726(4) 0.6564(4) 0.0279(17) Uani 1 1 d . . . . .
N31 N 1.0487(7) 0.7863(4) 0.7983(4) 0.0276(17) Uani 1 1 d . . . . .
C1 C 0.6566(8) 0.4513(4) 0.6282(5) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.5982(8) 0.3665(5) 0.5688(5) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.6863(8) 0.3404(4) 0.6057(4) 0.0227(19) Uani 1 1 d . . . . .
C4 C 0.7279(8) 0.2747(4) 0.6020(5) 0.027(2) Uani 1 1 d . . . . .
H4A H 0.6642 0.2476 0.5861 0.032 Uiso 1 1 calc R . . . .
H4B H 0.7521 0.2612 0.6505 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8254(8) 0.2646(5) 0.5527(5) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.5187(10) 0.3335(5) 0.5176(6) 0.041(3) Uani 1 1 d . . . . .
H6A H 0.4668 0.3074 0.5441 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.5621 0.3073 0.4856 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.4753 0.3644 0.4896 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.9283(8) 0.4691(4) 0.8763(5) 0.0239(19) Uani 1 1 d . . . . .
C12 C 0.9724(8) 0.3937(5) 0.9531(5) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.8719(8) 0.3702(4) 0.9286(5) 0.0243(19) Uani 1 1 d . . . . .
C14 C 0.8150(8) 0.3107(4) 0.9502(5) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.8737 0.2819 0.9695 0.031 Uiso 1 1 calc R . . . .
H14B H 0.7807 0.2911 0.9070 0.031 Uiso 1 1 calc R . . . .
C15 C 0.7229(8) 0.3176(5) 1.0056(5) 0.029(2) Uani 1 1 d . . . . .
C16 C 1.0497(8) 0.3632(5) 1.0069(5) 0.031(2) Uani 1 1 d . . . . .
H16A H 1.1150 0.3903 1.0170 0.046 Uiso 1 1 calc GR . . . .
H16B H 1.0758 0.3232 0.9882 0.046 Uiso 1 1 calc GR . . . .
H16C H 1.0092 0.3560 1.0509 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.5167(8) 0.7495(5) 0.6867(4) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.3948(8) 0.8285(5) 0.6878(5) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.4621(8) 0.8483(4) 0.7425(5) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.4546(8) 0.9043(4) 0.7893(5) 0.0246(19) Uani 1 1 d . . . . .
H24A H 0.3896 0.9299 0.7722 0.030 Uiso 1 1 calc R . . . .
H24B H 0.5238 0.9296 0.7839 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4410(8) 0.8908(5) 0.8690(5) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.2901(8) 0.8607(5) 0.6581(5) 0.033(2) Uani 1 1 d . . . . .
H26A H 0.2234 0.8356 0.6683 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.2958 0.8655 0.6065 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.2832 0.9019 0.6802 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.9634(7) 0.7620(4) 0.7629(5) 0.0238(19) Uani 1 1 d . . . . .
C32 C 1.0670(8) 0.8483(5) 0.7795(5) 0.026(2) Uani 1 1 d . . . . .
C33 C 0.9933(7) 0.8706(4) 0.7270(5) 0.0224(18) Uani 1 1 d . . . . .
C34 C 0.9920(8) 0.9337(4) 0.6933(5) 0.027(2) Uani 1 1 d . . . . .
H34A H 1.0484 0.9600 0.7191 0.032 Uiso 1 1 calc R . . . .
H34B H 0.9168 0.9526 0.7003 0.032 Uiso 1 1 calc R . . . .
C35 C 1.0162(7) 0.9369(4) 0.6137(5) 0.0229(19) Uani 1 1 d . . . . .
C36 C 1.1591(9) 0.8827(5) 0.8183(5) 0.034(2) Uani 1 1 d . . . . .
H36A H 1.2291 0.8583 0.8173 0.051 Uiso 1 1 calc GR . . . .
H36B H 1.1383 0.8892 0.8678 0.051 Uiso 1 1 calc GR . . . .
H36C H 1.1706 0.9232 0.7954 0.051 Uiso 1 1 calc GR . . . .
O43 O 0.2538(7) 0.6847(4) 0.6740(4) 0.0438(18) Uani 1 1 d D . . . .
H43A H 0.254(15) 0.685(10) 0.7187(12) 0.11(7) Uiso 1 1 d D . . . .
H43B H 0.313(11) 0.701(11) 0.659(9) 0.171 Uiso 1 1 d DR . . . .
O44 O 0.2828(9) 0.5608(4) 0.6571(5) 0.056(2) Uani 1 1 d D . . . .
H44A H 0.347(6) 0.548(6) 0.645(8) 0.07(5) Uiso 1 1 d D . . . .
H44B H 0.283(12) 0.6001(12) 0.660(10) 0.105 Uiso 1 1 d DR . . . .


_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 Au2 3.1845(6) . ?
Au1 S1 2.294(2) . ?
Au1 S11 2.299(2) . ?
Au2 S21 2.298(2) . ?
Au2 S31 2.293(2) . ?
S1 C1 1.755(10) . ?
S2 C1 1.711(10) . ?
S2 C3 1.733(9) . ?
S11 C11 1.749(9) . ?
S12 C11 1.735(9) . ?
S12 C13 1.723(9) . ?
S21 C21 1.750(10) . ?
S22 Na5 3.216(4) . ?
S22 C21 1.721(10) . ?
S22 C23 1.741(10) . ?
S31 C31 1.761(9) . ?
S32 Na2 3.318(4) . ?
S32 C31 1.720(10) . ?
S32 C33 1.731(10) . ?
Na1 O31 2.564(7) . ?
Na1 O32 2.372(7) 3_776 ?
Na1 O32 2.403(7) . ?
Na1 O40 2.279(7) . ?
Na1 O51 2.366(8) . ?
Na2 O1 2.676(8) 3_766 ?
Na2 O2 2.406(7) 3_766 ?
Na2 O12 2.354(8) 2_656 ?
Na2 O31 2.303(8) . ?
Na2 O41 2.367(8) . ?
Na3 O1 2.447(8) 3_766 ?
Na3 O21 2.505(8) 4_675 ?
Na3 O22 2.532(8) 4_675 ?
Na3 O41 2.369(8) . ?
Na3 O42 2.377(8) . ?
Na3 O45 2.421(8) 3_766 ?
Na3 O47 2.509(8) . ?
Na4 O22 2.340(7) 4_675 ?
Na4 O42 2.364(9) . ?
Na4 O45 2.386(9) . ?
Na4 H45B 2.4951 . ?
Na4 O46 2.350(8) . ?
Na4 H46A 2.59(11) . ?
Na4 O47 2.433(8) . ?
Na5 O2 2.492(8) 2_656 ?
Na5 O12 2.371(7) 3_667 ?
Na5 O21 2.283(8) . ?
Na5 O48 2.446(8) . ?
Na5 H48A 2.64(11) . ?
Na5 O49 2.485(8) . ?
Na6 O11 2.290(8) 3_667 ?
Na6 O32 2.332(7) 2_646 ?
Na6 O49 2.379(8) . ?
Na6 O50 2.264(9) . ?
Na6 O51 2.471(7) 2_646 ?
O1 Na2 2.676(8) 3_766 ?
O1 Na3 2.447(8) 3_766 ?
O1 C5 1.246(11) . ?
O2 Na2 2.406(7) 3_766 ?
O2 Na5 2.492(8) 2_646 ?
O2 C5 1.273(12) . ?
O11 Na6 2.290(8) 3_667 ?
O11 C15 1.246(13) . ?
O12 Na2 2.354(8) 2_646 ?
O12 Na5 2.371(7) 3_667 ?
O12 C15 1.261(12) . ?
O21 Na3 2.505(8) 4_576 ?
O21 C25 1.247(12) . ?
O22 Na3 2.532(8) 4_576 ?
O22 Na4 2.340(7) 4_576 ?
O22 C25 1.268(12) . ?
O31 C35 1.247(11) . ?
O32 Na1 2.372(7) 3_776 ?
O32 Na6 2.333(7) 2_656 ?
O32 C35 1.264(11) . ?
O40 H40A 0.84(2) . ?
O40 H40B 0.83(2) . ?
O41 H41A 0.84(2) . ?
O41 H41B 0.84(2) . ?
O42 H42A 0.84(2) . ?
O42 H42B 0.84(2) . ?
O45 Na3 2.421(8) 3_766 ?
O45 H45A 0.8912 . ?
O45 H45B 0.8138 . ?
O46 H46A 0.84(2) . ?
O46 H46B 0.84(2) . ?
O47 H47A 0.8807 . ?
O47 H47B 0.8816 . ?
O48 H48A 0.84(2) . ?
O48 H48B 0.84(2) . ?
O49 H49A 0.84(2) . ?
O49 H49B 0.84(2) . ?
O50 H50A 0.9027 . ?
O50 H50B 0.9045 . ?
O51 Na6 2.471(7) 2_656 ?
O51 H51A 0.84(2) . ?
O51 H51B 0.84(2) . ?
N1 C1 1.304(12) . ?
N1 C2 1.390(13) . ?
N11 C11 1.287(12) . ?
N11 C12 1.400(12) . ?
N21 C21 1.306(12) . ?
N21 C22 1.389(13) . ?
N31 C31 1.300(12) . ?
N31 C32 1.392(13) . ?
C2 C3 1.353(13) . ?
C2 C6 1.501(14) . ?
C3 C4 1.494(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(13) . ?
C5 Na2 2.873(10) 3_766 ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 C13 1.358(13) . ?
C12 C16 1.492(13) . ?
C13 C14 1.501(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.538(12) . ?
C15 Na5 3.059(10) 3_667 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 C23 1.348(14) . ?
C22 C26 1.509(14) . ?
C23 C24 1.493(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.539(13) . ?
C25 Na3 2.830(10) 4_576 ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 C33 1.381(13) . ?
C32 C36 1.487(14) . ?
C33 C34 1.493(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.534(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O43 H43A 0.84(2) . ?
O43 H43B 0.84(2) . ?
O44 H44A 0.84(2) . ?
O44 H44B 0.84(2) . ?

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 Au2 79.44(6) . . ?
S1 Au1 S11 178.92(9) . . ?
S11 Au1 Au2 99.72(6) . . ?
S21 Au2 Au1 101.44(6) . . ?
S31 Au2 Au1 80.09(6) . . ?
S31 Au2 S21 178.46(9) . . ?
C1 S1 Au1 103.7(3) . . ?
C1 S2 C3 90.3(5) . . ?
C11 S11 Au1 104.6(3) . . ?
C13 S12 C11 89.8(4) . . ?
C21 S21 Au2 102.7(3) . . ?
C21 S22 Na5 95.7(3) . . ?
C21 S22 C23 90.4(5) . . ?
C23 S22 Na5 88.3(3) . . ?
C31 S31 Au2 103.2(3) . . ?
C31 S32 Na2 104.2(3) . . ?
C31 S32 C33 90.5(4) . . ?
C33 S32 Na2 92.9(3) . . ?
O32 Na1 O31 52.6(2) . . ?
O32 Na1 O31 111.4(2) 3_776 . ?
O32 Na1 O32 88.4(2) 3_776 . ?
O40 Na1 O31 107.3(3) . . ?
O40 Na1 O32 94.6(3) . 3_776 ?
O40 Na1 O32 158.9(3) . . ?
O40 Na1 O51 108.0(3) . . ?
O51 Na1 O31 107.6(3) . . ?
O51 Na1 O32 86.7(2) . . ?
O51 Na1 O32 125.9(3) . 3_776 ?
O2 Na2 O1 51.3(2) 3_766 3_766 ?
O12 Na2 O1 105.3(3) 2_656 3_766 ?
O12 Na2 O2 90.4(3) 2_656 3_766 ?
O12 Na2 O41 101.1(3) 2_656 . ?
O31 Na2 O1 138.7(3) . 3_766 ?
O31 Na2 O2 99.5(3) . 3_766 ?
O31 Na2 O12 103.1(3) . 2_656 ?
O31 Na2 O41 135.5(3) . . ?
O41 Na2 O1 66.0(2) . 3_766 ?
O41 Na2 O2 117.0(3) . 3_766 ?
O1 Na3 O21 79.6(3) 3_766 4_675 ?
O1 Na3 O22 115.8(3) 3_766 4_675 ?
O1 Na3 O47 131.3(3) 3_766 . ?
O21 Na3 O22 52.0(2) 4_675 4_675 ?
O21 Na3 O47 79.6(3) 4_675 . ?
O41 Na3 O1 69.9(3) . 3_766 ?
O41 Na3 O21 126.9(3) . 4_675 ?
O41 Na3 O22 172.2(3) . 4_675 ?
O41 Na3 O42 92.4(3) . . ?
O41 Na3 O45 96.2(3) . 3_766 ?
O41 Na3 O47 89.1(3) . . ?
O42 Na3 O1 142.7(3) . 3_766 ?
O42 Na3 O21 134.2(3) . 4_675 ?
O42 Na3 O22 85.7(3) . 4_675 ?
O42 Na3 O45 81.3(3) . 3_766 ?
O42 Na3 O47 78.5(3) . . ?
O45 Na3 O1 68.9(3) 3_766 3_766 ?
O45 Na3 O21 112.2(3) 3_766 4_675 ?
O45 Na3 O22 91.0(3) 3_766 4_675 ?
O45 Na3 O47 159.3(3) 3_766 . ?
O47 Na3 O22 83.1(3) . 4_675 ?
O22 Na4 O42 90.5(3) 4_675 . ?
O22 Na4 O45 90.7(3) 4_675 . ?
O22 Na4 H45B 84.8 4_675 . ?
O22 Na4 O46 115.9(3) 4_675 . ?
O22 Na4 H46A 131(2) 4_675 . ?
O22 Na4 O47 88.9(3) 4_675 . ?
O42 Na4 O45 90.0(3) . . ?
O42 Na4 H45B 108.1 . . ?
O42 Na4 H46A 132.4(12) . . ?
O42 Na4 O47 80.3(3) . . ?
O45 Na4 H45B 19.0 . . ?
O45 Na4 H46A 71(2) . . ?
O45 Na4 O47 170.2(3) . . ?
H45B Na4 H46A 63.1 . . ?
O46 Na4 O42 151.1(3) . . ?
O46 Na4 O45 78.7(3) . . ?
O46 Na4 H45B 65.6 . . ?
O46 Na4 H46A 18.8(12) . . ?
O46 Na4 O47 110.2(3) . . ?
O47 Na4 H45B 169.6 . . ?
O47 Na4 H46A 116(2) . . ?
O2 Na5 H48A 146.1(11) 2_656 . ?
O12 Na5 O2 88.0(3) 3_667 2_656 ?
O12 Na5 O48 90.5(3) 3_667 . ?
O12 Na5 H48A 78(2) 3_667 . ?
O12 Na5 O49 116.1(3) 3_667 . ?
O21 Na5 O2 90.5(3) . 2_656 ?
O21 Na5 O12 88.7(3) . 3_667 ?
O21 Na5 O48 106.7(3) . . ?
O21 Na5 H48A 119.7(18) . . ?
O21 Na5 O49 154.2(3) . . ?
O48 Na5 O2 162.7(3) . 2_656 ?
O48 Na5 H48A 18.4(10) . . ?
O48 Na5 O49 81.6(3) . . ?
O49 Na5 O2 83.6(3) . 2_656 ?
O49 Na5 H48A 75(2) . . ?
O11 Na6 O32 122.6(3) 3_667 2_646 ?
O11 Na6 O49 96.2(3) 3_667 . ?
O11 Na6 O51 73.5(3) 3_667 2_646 ?
O32 Na6 O49 92.4(3) 2_646 . ?
O32 Na6 O51 85.8(2) 2_646 2_646 ?
O49 Na6 O51 166.2(3) . 2_646 ?
O50 Na6 O11 114.7(4) . 3_667 ?
O50 Na6 O32 117.6(4) . 2_646 ?
O50 Na6 O49 104.3(3) . . ?
O50 Na6 O51 88.5(3) . 2_646 ?
Na3 O1 Na2 84.4(2) 3_766 3_766 ?
C5 O1 Na2 86.0(6) . 3_766 ?
C5 O1 Na3 132.5(6) . 3_766 ?
Na2 O2 Na5 88.7(2) 3_766 2_646 ?
C5 O2 Na2 97.9(5) . 3_766 ?
C5 O2 Na5 113.8(6) . 2_646 ?
C15 O11 Na6 156.6(7) . 3_667 ?
Na2 O12 Na5 92.8(3) 2_646 3_667 ?
C15 O12 Na2 119.4(6) . 2_646 ?
C15 O12 Na5 111.0(6) . 3_667 ?
Na5 O21 Na3 115.7(3) . 4_576 ?
C25 O21 Na3 91.6(6) . 4_576 ?
C25 O21 Na5 152.6(7) . . ?
Na4 O22 Na3 77.4(2) 4_576 4_576 ?
C25 O22 Na3 89.9(6) . 4_576 ?
C25 O22 Na4 132.9(6) . 4_576 ?
Na2 O31 Na1 115.6(3) . . ?
C35 O31 Na1 87.4(5) . . ?
C35 O31 Na2 156.9(6) . . ?
Na1 O32 Na1 91.6(2) 3_776 . ?
Na6 O32 Na1 110.1(3) 2_656 3_776 ?
Na6 O32 Na1 92.9(2) 2_656 . ?
C35 O32 Na1 126.8(6) . 3_776 ?
C35 O32 Na1 94.4(5) . . ?
C35 O32 Na6 122.2(6) . 2_656 ?
Na1 O40 H40A 126(7) . . ?
Na1 O40 H40B 118(7) . . ?
H40A O40 H40B 113(4) . . ?
Na2 O41 Na3 93.4(3) . . ?
Na2 O41 H41A 106(10) . . ?
Na2 O41 H41B 129(10) . . ?
Na3 O41 H41A 104(10) . . ?
Na3 O41 H41B 111(10) . . ?
H41A O41 H41B 110(4) . . ?
Na3 O42 H42A 122(6) . . ?
Na3 O42 H42B 124(7) . . ?
Na4 O42 Na3 80.1(3) . . ?
Na4 O42 H42A 106(7) . . ?
Na4 O42 H42B 103(9) . . ?
H42A O42 H42B 112(4) . . ?
Na3 O45 H45A 90.7 3_766 . ?
Na3 O45 H45B 118.1 3_766 . ?
Na4 O45 Na3 128.7(4) . 3_766 ?
Na4 O45 H45A 129.1 . . ?
Na4 O45 H45B 88.1 . . ?
H45A O45 H45B 101.0 . . ?
Na4 O46 H46A 97(8) . . ?
Na4 O46 H46B 129(9) . . ?
H46A O46 H46B 111(4) . . ?
Na3 O47 H47A 124.1 . . ?
Na3 O47 H47B 121.2 . . ?
Na4 O47 Na3 76.2(2) . . ?
Na4 O47 H47A 109.6 . . ?
Na4 O47 H47B 110.1 . . ?
H47A O47 H47B 108.8 . . ?
Na5 O48 H48A 94(8) . . ?
Na5 O48 H48B 131(9) . . ?
H48A O48 H48B 111(4) . . ?
Na5 O49 H49A 104(8) . . ?
Na5 O49 H49B 120(8) . . ?
Na6 O49 Na5 101.2(3) . . ?
Na6 O49 H49A 104(8) . . ?
Na6 O49 H49B 115(9) . . ?
H49A O49 H49B 111(4) . . ?
Na6 O50 H50A 125.5 . . ?
Na6 O50 H50B 125.5 . . ?
H50A O50 H50B 109.0 . . ?
Na1 O51 Na6 90.4(2) . 2_656 ?
Na1 O51 H51A 105(7) . . ?
Na1 O51 H51B 138(7) . . ?
Na6 O51 H51A 85(9) 2_656 . ?
Na6 O51 H51B 113(7) 2_656 . ?
H51A O51 H51B 111(4) . . ?
C1 N1 C2 111.7(8) . . ?
C11 N11 C12 111.3(8) . . ?
C21 N21 C22 111.2(8) . . ?
C31 N31 C32 112.1(8) . . ?
S2 C1 S1 124.2(6) . . ?
N1 C1 S1 121.9(7) . . ?
N1 C1 S2 113.9(7) . . ?
N1 C2 C6 119.0(9) . . ?
C3 C2 N1 114.9(9) . . ?
C3 C2 C6 126.1(10) . . ?
C2 C3 S2 109.3(7) . . ?
C2 C3 C4 128.0(9) . . ?
C4 C3 S2 122.7(7) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.8(8) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
O1 C5 Na2 68.3(5) . 3_766 ?
O1 C5 O2 123.1(8) . . ?
O1 C5 C4 119.7(8) . . ?
O2 C5 Na2 56.0(4) . 3_766 ?
O2 C5 C4 117.2(8) . . ?
C4 C5 Na2 164.5(7) . 3_766 ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S12 C11 S11 122.0(5) . . ?
N11 C11 S11 123.6(7) . . ?
N11 C11 S12 114.4(7) . . ?
N11 C12 C16 119.7(8) . . ?
C13 C12 N11 114.9(9) . . ?
C13 C12 C16 125.4(9) . . ?
C12 C13 S12 109.6(7) . . ?
C12 C13 C14 128.1(9) . . ?
C14 C13 S12 122.2(7) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C15 115.8(8) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
O11 C15 Na5 81.0(5) . 3_667 ?
O11 C15 O12 125.4(9) . . ?
O11 C15 C14 118.1(9) . . ?
O12 C15 Na5 46.3(4) . 3_667 ?
O12 C15 C14 116.4(8) . . ?
C14 C15 Na5 154.0(7) . 3_667 ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S22 C21 S21 122.9(5) . . ?
N21 C21 S21 123.2(7) . . ?
N21 C21 S22 113.7(7) . . ?
N21 C22 C26 117.1(9) . . ?
C23 C22 N21 116.2(9) . . ?
C23 C22 C26 126.7(9) . . ?
C22 C23 S22 108.4(7) . . ?
C22 C23 C24 131.0(9) . . ?
C24 C23 S22 120.5(7) . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C23 C24 C25 115.6(8) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
O21 C25 Na3 62.2(5) . 4_576 ?
O21 C25 O22 122.9(9) . . ?
O21 C25 C24 120.1(9) . . ?
O22 C25 Na3 63.5(5) . 4_576 ?
O22 C25 C24 116.9(9) . . ?
C24 C25 Na3 160.4(7) . 4_576 ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S32 C31 S31 124.1(5) . . ?
N31 C31 S31 121.7(7) . . ?
N31 C31 S32 114.1(7) . . ?
N31 C32 C36 117.7(9) . . ?
C33 C32 N31 114.3(9) . . ?
C33 C32 C36 127.9(9) . . ?
C32 C33 S32 109.0(7) . . ?
C32 C33 C34 127.9(9) . . ?
C34 C33 S32 123.1(7) . . ?
C33 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
C33 C34 C35 117.1(8) . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
O31 C35 Na1 66.2(5) . . ?
O31 C35 O32 123.1(8) . . ?
O31 C35 C34 121.3(8) . . ?
O32 C35 Na1 58.8(4) . . ?
O32 C35 C34 115.6(8) . . ?
C34 C35 Na1 162.8(6) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H43A O43 H43B 112(4) . . ?
H44A O44 H44B 110(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O40 H40B O2 0.83(2) 1.84(4) 2.611(10) 154(9) 3_766
O42 H42A O22 0.84(2) 1.90(3) 2.725(10) 167(11) 2_646
O41 H41A O43 0.84(2) 1.97(6) 2.787(11) 162(16) 1_655
O45 H45B O44 0.81 2.02 2.831(13) 177.9 3_666
O46 H46A N1 0.84(2) 2.16(3) 2.997(10) 171(12) .
O46 H46B N1 0.84(2) 1.94(3) 2.780(11) 173(10) 3_666
O51 H51A O11 0.84(2) 2.22(10) 2.851(11) 132(11) 4_675
O48 H48A O11 0.84(2) 2.28(8) 2.993(11) 143(11) 3_667
O48 H48B N31 0.84(2) 1.99(3) 2.828(11) 176(12) 1_455
O49 H49A O40 0.84(2) 2.01(3) 2.837(10) 171(11) 4_576
O49 H49B S21 0.84(2) 2.69(8) 3.379(7) 140(11) .
O41 H41B S31 0.84(2) 2.47(7) 3.255(6) 155(14) .
O50 H50A O44 0.90 1.97 2.685(12) 135.3 .
O50 H50B S11 0.90 2.51 3.399(9) 166.2 1_455
O51 H51B N11 0.84(2) 2.08(4) 2.894(10) 163(10) 2_756
O43 H43B N21 0.84(2) 2.03(12) 2.794(11) 151(22) .
O44 H44B O43 0.84(2) 1.86(3) 2.697(13) 168(13) .

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 S2 -4.0(6) . . . . ?
Au1 S1 C1 N1 175.3(7) . . . . ?
Au1 S11 C11 S12 -11.9(6) . . . . ?
Au1 S11 C11 N11 169.2(7) . . . . ?
Au2 S21 C21 S22 -17.5(6) . . . . ?
Au2 S21 C21 N21 167.7(7) . . . . ?
Au2 S31 C31 S32 -16.9(6) . . . . ?
Au2 S31 C31 N31 166.5(7) . . . . ?
S2 C3 C4 C5 -81.9(10) . . . . ?
S12 C13 C14 C15 -81.9(10) . . . . ?
S22 C23 C24 C25 -61.4(10) . . . . ?
S32 C33 C34 C35 -63.6(11) . . . . ?
Na1 O31 C35 O32 15.6(9) . . . . ?
Na1 O31 C35 C34 -162.5(8) . . . . ?
Na1 O32 C35 Na1 95.3(5) 3_776 . . . ?
Na1 O32 C35 O31 -16.7(9) . . . . ?
Na1 O32 C35 O31 78.6(10) 3_776 . . . ?
Na1 O32 C35 C34 161.5(7) . . . . ?
Na1 O32 C35 C34 -103.2(8) 3_776 . . . ?
Na2 S32 C31 S31 -83.6(6) . . . . ?
Na2 S32 C31 N31 93.2(7) . . . . ?
Na2 S32 C33 C32 -104.9(6) . . . . ?
Na2 S32 C33 C34 74.1(7) . . . . ?
Na2 O1 C5 O2 12.5(9) 3_766 . . . ?
Na2 O1 C5 C4 -165.2(8) 3_766 . . . ?
Na2 O2 C5 O1 -14.0(10) 3_766 . . . ?
Na2 O2 C5 C4 163.7(7) 3_766 . . . ?
Na2 O12 C15 Na5 106.1(6) 2_646 . . 3_667 ?
Na2 O12 C15 O11 86.8(12) 2_646 . . . ?
Na2 O12 C15 C14 -97.9(8) 2_646 . . . ?
Na2 O31 C35 Na1 -175.6(16) . . . . ?
Na2 O31 C35 O32 -160.0(11) . . . . ?
Na2 O31 C35 C34 22(2) . . . . ?
Na3 O1 C5 Na2 -78.7(7) 3_766 . . 3_766 ?
Na3 O1 C5 O2 -66.2(12) 3_766 . . . ?
Na3 O1 C5 C4 116.1(9) 3_766 . . . ?
Na3 O21 C25 O22 -19.6(10) 4_576 . . . ?
Na3 O21 C25 C24 157.8(8) 4_576 . . . ?
Na3 O22 C25 O21 19.4(10) 4_576 . . . ?
Na3 O22 C25 C24 -158.1(7) 4_576 . . . ?
Na4 O22 C25 Na3 -72.6(7) 4_576 . . 4_576 ?
Na4 O22 C25 O21 -53.2(14) 4_576 . . . ?
Na4 O22 C25 C24 129.3(8) 4_576 . . . ?
Na5 S22 C21 S21 -85.9(6) . . . . ?
Na5 S22 C21 N21 89.3(7) . . . . ?
Na5 S22 C23 C22 -96.9(6) . . . . ?
Na5 S22 C23 C24 82.9(7) . . . . ?
Na5 O2 C5 Na2 92.0(4) 2_646 . . 3_766 ?
Na5 O2 C5 O1 78.0(10) 2_646 . . . ?
Na5 O2 C5 C4 -104.2(8) 2_646 . . . ?
Na5 O12 C15 O11 -19.4(13) 3_667 . . . ?
Na5 O12 C15 C14 156.0(7) 3_667 . . . ?
Na5 O21 C25 Na3 175.5(15) . . . 4_576 ?
Na5 O21 C25 O22 155.9(10) . . . . ?
Na5 O21 C25 C24 -27(2) . . . . ?
Na6 O11 C15 Na5 -42.4(18) 3_667 . . 3_667 ?
Na6 O11 C15 O12 -28(3) 3_667 . . . ?
Na6 O11 C15 C14 156.4(14) 3_667 . . . ?
Na6 O32 C35 Na1 -96.3(5) 2_656 . . . ?
Na6 O32 C35 O31 -113.0(8) 2_656 . . . ?
Na6 O32 C35 C34 65.2(9) 2_656 . . . ?
N1 C2 C3 S2 0.3(10) . . . . ?
N1 C2 C3 C4 -177.9(8) . . . . ?
N11 C12 C13 S12 -0.6(10) . . . . ?
N11 C12 C13 C14 179.5(8) . . . . ?
N21 C22 C23 S22 1.3(10) . . . . ?
N21 C22 C23 C24 -178.5(9) . . . . ?
N31 C32 C33 S32 1.1(9) . . . . ?
N31 C32 C33 C34 -177.8(8) . . . . ?
C1 S2 C3 C2 -0.2(7) . . . . ?
C1 S2 C3 C4 178.1(7) . . . . ?
C1 N1 C2 C3 -0.3(11) . . . . ?
C1 N1 C2 C6 179.0(9) . . . . ?
C2 N1 C1 S1 -179.2(6) . . . . ?
C2 N1 C1 S2 0.1(10) . . . . ?
C2 C3 C4 C5 96.1(11) . . . . ?
C3 S2 C1 S1 179.4(6) . . . . ?
C3 S2 C1 N1 0.0(7) . . . . ?
C3 C4 C5 Na2 -138(2) . . . 3_766 ?
C3 C4 C5 O1 -19.7(13) . . . . ?
C3 C4 C5 O2 162.4(8) . . . . ?
C6 C2 C3 S2 -178.9(8) . . . . ?
C6 C2 C3 C4 2.9(15) . . . . ?
C11 S12 C13 C12 0.2(7) . . . . ?
C11 S12 C13 C14 -179.9(8) . . . . ?
C11 N11 C12 C13 0.7(11) . . . . ?
C11 N11 C12 C16 178.8(8) . . . . ?
C12 N11 C11 S11 178.5(6) . . . . ?
C12 N11 C11 S12 -0.5(10) . . . . ?
C12 C13 C14 C15 98.0(12) . . . . ?
C13 S12 C11 S11 -178.8(6) . . . . ?
C13 S12 C11 N11 0.2(7) . . . . ?
C13 C14 C15 Na5 -158.6(12) . . . 3_667 ?
C13 C14 C15 O11 -25.1(13) . . . . ?
C13 C14 C15 O12 159.2(8) . . . . ?
C16 C12 C13 S12 -178.6(8) . . . . ?
C16 C12 C13 C14 1.5(15) . . . . ?
C21 S22 C23 C22 -1.2(7) . . . . ?
C21 S22 C23 C24 178.5(8) . . . . ?
C21 N21 C22 C23 -0.6(12) . . . . ?
C21 N21 C22 C26 179.9(8) . . . . ?
C22 N21 C21 S21 174.8(7) . . . . ?
C22 N21 C21 S22 -0.4(10) . . . . ?
C22 C23 C24 C25 118.2(11) . . . . ?
C23 S22 C21 S21 -174.3(6) . . . . ?
C23 S22 C21 N21 1.0(7) . . . . ?
C23 C24 C25 Na3 98(2) . . . 4_576 ?
C23 C24 C25 O21 6.4(13) . . . . ?
C23 C24 C25 O22 -176.1(8) . . . . ?
C26 C22 C23 S22 -179.3(8) . . . . ?
C26 C22 C23 C24 1.0(16) . . . . ?
C31 S32 C33 C32 -0.6(7) . . . . ?
C31 S32 C33 C34 178.4(8) . . . . ?
C31 N31 C32 C33 -1.1(11) . . . . ?
C31 N31 C32 C36 177.4(8) . . . . ?
C32 N31 C31 S31 177.5(6) . . . . ?
C32 N31 C31 S32 0.6(9) . . . . ?
C32 C33 C34 C35 115.2(10) . . . . ?
C33 S32 C31 S31 -176.8(6) . . . . ?
C33 S32 C31 N31 0.0(7) . . . . ?
C33 C34 C35 Na1 -109(2) . . . . ?
C33 C34 C35 O31 2.0(13) . . . . ?
C33 C34 C35 O32 -176.2(8) . . . . ?
C36 C32 C33 S32 -177.3(8) . . . . ?
C36 C32 C33 C34 3.8(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 3 1 0.0195
-8 0 1 0.0325
3 13 2 0.0432
1 1 12 0.0010
-2 -11 -6 0.1433
-1 -7 11 0.0622
7 -3 1 0.0481
-1 -3 -12 0.1433
-4 12 0 0.0293
7 1 -3 0.0571
5 -9 4 0.0735
-4 2 11 0.0081
6 4 5 0.0348
1 7 -10 0.1126
####################################################################### 
# 
# 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_Au_NSSCOOH_Na_hx
_database_code_depnum_ccdc_archive 'CCDC 1062296'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H20 Au2 N4 O8 S8, H41 Na6 O21'
_chemical_formula_sum            'C24 H61 Au2 N4 Na6 O29 S8'
_chemical_formula_weight         1658.12
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      120.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'F d d d'
_symmetry_int_tables_number      70
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   11.14230(14)
_cell_length_b                   26.7990(3)
_cell_length_c                   38.4479(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11480.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21371
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      67.1330
_cell_measurement_theta_min      4.0140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.386
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             6536
_exptl_crystal_size_max          0.1753
_exptl_crystal_size_mid          0.1312
_exptl_crystal_size_min          0.0547
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            43130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.700
_diffrn_reflns_theta_max         66.787
_diffrn_reflns_theta_min         4.021
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   68.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363  -57.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega   86.00  111.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   52.2483 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   83.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000  -20.4426 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   68.00   94.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   63.00  130.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -47.0325 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  100.00  126.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -120.8394 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   87.00  113.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   81.00  131.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -157.0951 50

#__ type_ start__ end____ width___ exp.time_
  9 omega   71.00  104.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   63.00   92.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00   75.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   58.00  122.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   75.00  101.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   66.00  127.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 15 omega   86.00  126.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   85.00  111.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  148.7768 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   67.00   93.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   67.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   79.4259 42

#__ type_ start__ end____ width___ exp.time_
 19 omega   90.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega  116.00  142.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   98.00  168.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 22 omega  113.00  166.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega  119.00  172.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   25.0000  -64.4636 53

#__ type_ start__ end____ width___ exp.time_
 24 omega  129.00  154.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega  129.00  167.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 26 omega  117.00  154.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 27 omega   87.00  118.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 28 omega   60.00   96.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 29 omega   57.00   83.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   25.0000  -64.4636 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   76.00  102.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   82.00  108.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   13.00  114.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363   57.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 33 omega   37.00   63.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   34.00   67.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 35 omega   45.00   85.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 36 omega   35.00   61.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   26.00   58.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 38 omega   27.00   77.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 39 omega   32.00   75.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 40 omega   51.00   77.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   42.00   67.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   39.00   64.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 43 omega   24.00   69.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 44 omega   25.00   76.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 45 omega   16.00   47.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 46 omega   16.00   41.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 47 omega   16.00   62.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 48 omega   31.00   63.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 49 omega   17.00   43.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   19.00   59.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 51 omega   17.00   42.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 52 omega   15.00   43.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 53 omega   16.00   41.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   79.4259 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   35.00   61.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega   19.00   56.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 56 omega   20.00   46.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   19.00   45.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 58 omega   16.00   49.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 59 omega   19.00   64.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 60 omega    9.00   42.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -47.0325 33

#__ type_ start__ end____ width___ exp.time_
 61 omega   -3.00   75.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363 -125.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 62 omega  -34.00   -8.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 63 omega -118.00  -92.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  125.0000 -180.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0310086000
_diffrn_orient_matrix_UB_12      0.0491681500
_diffrn_orient_matrix_UB_13      -0.0187215500
_diffrn_orient_matrix_UB_21      0.1242406500
_diffrn_orient_matrix_UB_22      0.0002551500
_diffrn_orient_matrix_UB_23      0.0176317000
_diffrn_orient_matrix_UB_31      0.0520108000
_diffrn_orient_matrix_UB_32      -0.0297829500
_diffrn_orient_matrix_UB_33      -0.0307475500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_number_gt                2495
_reflns_number_total             2551
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+709.7080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups, {H5AA,H5AB} of O5A, {H8A,H8B} of O8, {H4A,H4B} of O4,
   All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H8AA,H8AB} of O8A, {H6AA,H6AB} of O6A, {H6A,H6B} of
  O6, {H7A,H7B} of O7, {H3A,H3B} of O3, {H5A,H5B} of O5
2. Restrained distances
 O7-H7B = O7-H7A = O3-H3A = O3-H3B = O6A-H6AA = O6A-H6AB = O6-H6B = O6-H6A =
 O5-H5A = O5-H5B = O8-H8A = O8-H8B = O4-H4B = O4-H4A = O8A-H8AA = O8A-H8AB =
 O5A-H5AA = O5A-H5AB = O7A-H7AA
 0.84 with sigma of 0.02
 H7B-H7A = H3B-H3A = H6A-H6B = H8A-H8B = H4A-H4B = H8AA-H8AB = H5B-H5A = H5AB-
 H5AA
 1.388 with sigma of 0.02
 Na2-H5B_$1 = Na2-H5A_$1 = H8AA_$1-Na1_$1 = H8AB_$1-Na1_$1 = H6AA_$1-Na1_$1 =
 H6AB_$1-Na1_$1
 -2.75 with sigma of 0.1
 O1-C5 ∼ O1A-C5A ∼ O2-C5 ∼ O2A-C5A
 with sigma of 0.02
 C5-C4 ∼ C5A-C4
 with sigma of 0.02
 Na2-H3B_$1 ∼ Na1_$1-H3B_$1 ∼ Na2-H3A_$1 ∼ Na1_$1-H3A_$1
 with sigma of 0.02
 H4B-Na1 ∼ H4B-Na2 ∼ H4A-Na1 ∼ H4A-Na2
 with sigma of 0.02
 H5AA-Na1 ∼ H5AA-Na2 ∼ H5AB-Na1 ∼ H5AB-Na2
 with sigma of 0.02
 H7B_$2-Na1_$2 ∼ H7A_$2-Na1 ∼ H7A_$2-Na1_$2 ∼ H7B_$2-Na1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) ∼ Ueq, Uanis(O5A) ∼ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.04
4. Others
 Sof(H4BC)=Sof(H4BD)=Sof(O1A)=Sof(O2A)=Sof(C5A)=Sof(O5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(O6A)=Sof(H6AA)=Sof(H6AB)=Sof(O8A)=Sof(H8AA)=Sof(H8AB)=1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(O1)=Sof(O2)=Sof(C5)=Sof(O5)=Sof(H5A)=Sof(H5B)=Sof(O6)=
 Sof(H6A)=Sof(H6B)=Sof(O8)=Sof(H8A)=Sof(H8B)=FVAR(1)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5) O7(0.5) H7A(0.5) H7B(0.5) O7A(0.25)
 H7AA(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4AA,H4AB), C4(H4BC,H4BD)
5.b Idealised Me refined as rotating group:
 C6(H6C,H6D,H6E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.51382(4) 0.3750 0.3750 0.02606(17) Uani 1 2 d S T P . .
S1 S 0.75601(17) 0.42353(8) 0.41100(5) 0.0245(4) Uani 1 1 d . . . . .
S2 S 0.52021(18) 0.37603(11) 0.43464(6) 0.0395(6) Uani 1 1 d . . . . .
N1 N 0.7019(6) 0.4095(3) 0.4750(2) 0.0303(17) Uani 1 1 d . . . . .
C1 C 0.6606(7) 0.4032(3) 0.4432(2) 0.0264(19) Uani 1 1 d . . . . .
C2 C 0.8136(8) 0.4324(3) 0.4741(2) 0.0267(19) Uani 1 1 d . . . . .
C3 C 0.8579(7) 0.4426(3) 0.4426(2) 0.0218(17) Uani 1 1 d . . . . .
C4 C 0.9714(8) 0.4675(3) 0.4325(2) 0.032(2) Uani 1 1 d D . . . .
H4AA H 1.0033 0.4522 0.4110 0.038 Uiso 0.780(8) 1 calc R . . A 1
H4AB H 1.0317 0.4632 0.4512 0.038 Uiso 0.780(8) 1 calc R . . A 1
H4BC H 1.0032 0.4463 0.4136 0.038 Uiso 0.220(8) 1 calc R . . A 2
H4BD H 1.0251 0.4616 0.4526 0.038 Uiso 0.220(8) 1 calc R . . A 2
C6 C 0.8724(9) 0.4443(4) 0.5079(2) 0.036(2) Uani 1 1 d . . . . .
H6C H 0.9583 0.4500 0.5041 0.054 Uiso 1 1 calc GR . . . .
H6D H 0.8616 0.4164 0.5240 0.054 Uiso 1 1 calc GR . . . .
H6E H 0.8360 0.4744 0.5178 0.054 Uiso 1 1 calc GR . . . .
O1 O 0.8580(7) 0.5454(3) 0.4399(2) 0.0280(18) Uani 0.780(8) 1 d D . . A 1
O2 O 1.0265(8) 0.5482(3) 0.4087(2) 0.038(2) Uani 0.780(8) 1 d D . . A 1
C5 C 0.9480(10) 0.5253(5) 0.4262(3) 0.026(3) Uani 0.780(8) 1 d D . . A 1
O1A O 0.908(3) 0.5451(12) 0.4237(10) 0.030(10) Uiso 0.220(8) 1 d D . . A 2
O2A O 1.109(2) 0.5286(9) 0.4129(6) 0.017(5) Uiso 0.220(8) 1 d D . . A 2
C5A C 1.003(2) 0.5215(9) 0.4208(11) 0.020(10) Uiso 0.220(8) 1 d D . . A 2
Na1 Na 0.4331(4) 0.55770(14) 0.41373(11) 0.0484(11) Uani 1 1 d D . . . .
Na2 Na 0.6250 0.6250 0.47374(13) 0.0336(11) Uani 1 2 d DS T P . .
O3 O 0.4186(6) 0.6114(2) 0.46254(16) 0.0345(15) Uani 1 1 d D . . . .
H3A H 0.385(3) 0.6382(8) 0.4571(8) 0.052 Uiso 1 1 d DR . . . .
H3B H 0.386(3) 0.5973(11) 0.4793(5) 0.052 Uiso 1 1 d DR . . . .
O4 O 0.6326(10) 0.5901(5) 0.4148(3) 0.027(3) Uani 0.5 1 d D . . A 1
H4A H 0.645(3) 0.6132(10) 0.4006(6) 0.033 Uiso 0.5 1 d DR . . B 1
H4B H 0.687(2) 0.5682(10) 0.4140(9) 0.033 Uiso 0.5 1 d DR . . C 1
O5 O 0.6528(7) 0.5374(3) 0.4841(2) 0.032(2) Uani 0.780(8) 1 d D . . A 1
H5A H 0.620(9) 0.535(4) 0.5036(15) 0.048 Uiso 0.780(8) 1 d DR . . A 1
H5B H 0.725(3) 0.532(4) 0.484(3) 0.048 Uiso 0.780(8) 1 d DR . . A 1
O6 O 0.4464(9) 0.4915(3) 0.4528(2) 0.040(2) Uani 0.780(8) 1 d D . . A 1
H6A H 0.448(15) 0.463(2) 0.443(3) 0.059 Uiso 0.780(8) 1 d DR . . A 1
H6B H 0.436(14) 0.489(4) 0.4746(8) 0.059 Uiso 0.780(8) 1 d DR . . A 1
O7 O 0.257(2) 0.6041(8) 0.3960(5) 0.087(6) Uani 0.5 1 d D U . A 1
H7A H 0.186(3) 0.5945(17) 0.3989(6) 0.131 Uiso 0.5 1 d DR . . D 1
H7B H 0.257(4) 0.6344(12) 0.3899(7) 0.131 Uiso 0.5 1 d DR . . E 1
O8 O 0.5003(8) 0.5145(3) 0.3608(3) 0.048(3) Uani 0.780(8) 1 d D . . A 1
H8A H 0.490(11) 0.4839(15) 0.357(4) 0.057 Uiso 0.780(8) 1 d DR . . A 1
H8B H 0.568(7) 0.524(4) 0.353(4) 0.057 Uiso 0.780(8) 1 d DR . . A 1
O5A O 0.658(3) 0.5431(15) 0.4410(11) 0.060(11) Uani 0.220(8) 1 d D U . A 2
H5AA H 0.654(5) 0.5156(15) 0.4515(12) 0.072 Uiso 0.220(8) 1 d DR . . A 2
H5AB H 0.704(3) 0.542(2) 0.4238(11) 0.072 Uiso 0.220(8) 1 d DR . . A 2
O6A O 0.324(3) 0.4900(12) 0.4323(9) 0.042(8) Uiso 0.220(8) 1 d D . . A 2
H6AA H 0.33(4) 0.483(13) 0.453(4) 0.063 Uiso 0.220(8) 1 d DR . . A 2
H6AB H 0.253(16) 0.490(12) 0.425(12) 0.063 Uiso 0.220(8) 1 d DR . . A 2
O7A O 0.3750 0.6254(6) 0.3750 0.027(4) Uani 0.5 2 d DS T P A 2
H7AA H 0.41(3) 0.643(11) 0.359(7) 0.033 Uiso 0.25 1 d DR . . F 2
O8A O 0.632(2) 0.5548(9) 0.4049(6) 0.014(5) Uiso 0.220(8) 1 d D . . A 3
H8AA H 0.671(10) 0.543(10) 0.422(4) 0.020 Uiso 0.220(8) 1 d DR . . A 3
H8AB H 0.666(10) 0.581(5) 0.397(7) 0.020 Uiso 0.220(8) 1 d DR . . A 3


_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 Au1 3.0936(9) 14 ?
Au1 S2 2.294(2) 7 ?
Au1 S2 2.294(2) . ?
S1 C1 1.720(8) . ?
S1 C3 1.740(8) . ?
S2 C1 1.757(8) . ?
N1 C1 1.316(11) . ?
N1 C2 1.387(11) . ?
C2 C3 1.335(12) . ?
C2 C6 1.492(12) . ?
C3 C4 1.482(11) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5 1.589(16) . ?
C4 C5A 1.56(2) . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
O1 C5 1.253(12) . ?
O2 C5 1.262(10) . ?
O1A C5A 1.236(17) . ?
O2A C5A 1.234(17) . ?
Na1 Na1 3.248(9) 12 ?
Na1 O3 2.370(7) . ?
Na1 O4 2.387(13) . ?
Na1 O6 2.330(9) . ?
Na1 O7 2.69(2) 12 ?
Na1 O7 2.42(2) . ?
Na1 O8 2.460(10) . ?
Na1 O8 2.531(10) 12 ?
Na1 O5A 2.75(4) . ?
Na1 O6A 2.30(3) . ?
Na1 O7A 2.435(13) . ?
Na1 O8A 2.25(2) . ?
Na2 Na1 3.626(5) 2_665 ?
Na2 O3 2.368(7) . ?
Na2 O3 2.368(7) 2_665 ?
Na2 O4 2.455(13) . ?
Na2 O4 2.455(13) 2_665 ?
Na2 O5 2.401(8) . ?
Na2 O5 2.401(8) 2_665 ?
Na2 O5A 2.56(4) 2_665 ?
Na2 O5A 2.56(4) . ?
O3 H3A 0.84(2) . ?
O3 H3B 0.83(2) . ?
O4 H4A 0.84(2) . ?
O4 H4B 0.84(2) . ?
O5 H5A 0.83(2) . ?
O5 H5B 0.82(2) . ?
O6 H6A 0.84(2) . ?
O6 H6B 0.85(2) . ?
O7 Na1 2.69(2) 12 ?
O7 H7A 0.84(2) . ?
O7 H7B 0.85(2) . ?
O8 Na1 2.531(10) 12 ?
O8 H8A 0.84(2) . ?
O8 H8B 0.84(2) . ?
O5A H5AA 0.84(2) . ?
O5A H5AB 0.84(2) . ?
O6A H6AA 0.84(2) . ?
O6A H6AB 0.84(2) . ?
O7A Na1 2.435(13) 12 ?
O7A H7AA 0.84(2) . ?
O8A H8AA 0.84(2) . ?
O8A H8AB 0.84(2) . ?

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 Au1 91.78(5) . 14 ?
S2 Au1 Au1 91.78(5) 7 14 ?
S2 Au1 S2 176.45(11) 7 . ?
C1 S1 C3 89.6(4) . . ?
C1 S2 Au1 102.7(3) . . ?
C1 N1 C2 110.3(7) . . ?
S1 C1 S2 123.2(5) . . ?
N1 C1 S1 114.3(6) . . ?
N1 C1 S2 122.5(6) . . ?
N1 C2 C6 117.9(8) . . ?
C3 C2 N1 116.4(8) . . ?
C3 C2 C6 125.7(8) . . ?
C2 C3 S1 109.4(6) . . ?
C2 C3 C4 130.2(8) . . ?
C4 C3 S1 120.4(6) . . ?
C3 C4 H4AA 109.7 . . ?
C3 C4 H4AB 109.7 . . ?
C3 C4 H4BC 103.8 . . ?
C3 C4 H4BD 103.8 . . ?
C3 C4 C5 109.9(7) . . ?
C3 C4 C5A 133.5(12) . . ?
H4AA C4 H4AB 108.2 . . ?
H4BC C4 H4BD 105.4 . . ?
C5 C4 H4AA 109.7 . . ?
C5 C4 H4AB 109.7 . . ?
C5A C4 H4BC 103.8 . . ?
C5A C4 H4BD 103.8 . . ?
C2 C6 H6C 109.5 . . ?
C2 C6 H6D 109.5 . . ?
C2 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
O1 C5 C4 119.0(8) . . ?
O1 C5 O2 124.8(12) . . ?
O2 C5 C4 116.2(10) . . ?
O1A C5A C4 105(2) . . ?
O2A C5A C4 115(2) . . ?
O2A C5A O1A 140(3) . . ?
O3 Na1 Na1 134.3(2) . 12 ?
O3 Na1 O4 80.2(4) . . ?
O3 Na1 O7 114.3(5) . 12 ?
O3 Na1 O7 81.7(5) . . ?
O3 Na1 O8 121.1(3) . 12 ?
O3 Na1 O8 164.2(3) . . ?
O3 Na1 O5A 81.2(8) . . ?
O3 Na1 O7A 90.8(3) . . ?
O4 Na1 Na1 112.7(3) . 12 ?
O4 Na1 O7 67.4(6) . 12 ?
O4 Na1 O7 125.0(5) . . ?
O4 Na1 O8 84.3(4) . . ?
O4 Na1 O8 157.6(4) . 12 ?
O6 Na1 Na1 128.1(3) . 12 ?
O6 Na1 O3 87.5(3) . . ?
O6 Na1 O4 102.0(4) . . ?
O6 Na1 O7 152.3(5) . 12 ?
O6 Na1 O7 128.6(5) . . ?
O6 Na1 O8 86.7(3) . 12 ?
O6 Na1 O8 99.0(4) . . ?
O7 Na1 Na1 54.4(5) . 12 ?
O7 Na1 Na1 46.9(5) 12 12 ?
O7 Na1 O7 74.0(8) . 12 ?
O7 Na1 O8 104.8(5) . . ?
O7 Na1 O8 58.4(5) . 12 ?
O8 Na1 Na1 48.5(3) 12 12 ?
O8 Na1 Na1 50.4(3) . 12 ?
O8 Na1 O7 55.7(5) . 12 ?
O8 Na1 O7 95.4(6) 12 12 ?
O8 Na1 O8 73.9(4) . 12 ?
O5A Na1 Na1 135.6(9) . 12 ?
O6A Na1 Na1 94.2(8) . 12 ?
O6A Na1 O3 101.4(9) . . ?
O6A Na1 O5A 104.6(12) . . ?
O6A Na1 O7A 129.6(9) . . ?
O7A Na1 Na1 48.2(3) . 12 ?
O7A Na1 O5A 125.7(9) . . ?
O8A Na1 Na1 104.8(6) . 12 ?
O8A Na1 O3 102.0(6) . . ?
Na1 Na2 Na1 100.96(17) . 2_665 ?
O3 Na2 Na1 40.10(17) 2_665 2_665 ?
O3 Na2 Na1 40.10(17) . . ?
O3 Na2 Na1 122.2(2) . 2_665 ?
O3 Na2 Na1 122.2(2) 2_665 . ?
O3 Na2 O3 159.0(4) . 2_665 ?
O3 Na2 O4 78.9(3) 2_665 2_665 ?
O3 Na2 O4 81.8(3) 2_665 . ?
O3 Na2 O4 78.9(3) . . ?
O3 Na2 O4 81.8(3) . 2_665 ?
O3 Na2 O5 93.2(2) 2_665 . ?
O3 Na2 O5 93.2(2) . 2_665 ?
O3 Na2 O5 90.3(2) . . ?
O3 Na2 O5 90.3(2) 2_665 2_665 ?
O3 Na2 O5A 84.4(9) . 2_665 ?
O3 Na2 O5A 84.4(9) 2_665 . ?
O3 Na2 O5A 85.4(9) 2_665 2_665 ?
O3 Na2 O5A 85.4(9) . . ?
O4 Na2 Na1 65.3(3) . 2_665 ?
O4 Na2 Na1 40.8(3) . . ?
O4 Na2 Na1 65.3(3) 2_665 . ?
O4 Na2 Na1 40.8(3) 2_665 2_665 ?
O4 Na2 O4 45.0(6) . 2_665 ?
O5 Na2 Na1 121.1(2) 2_665 . ?
O5 Na2 Na1 121.1(2) . 2_665 ?
O5 Na2 Na1 72.3(2) 2_665 2_665 ?
O5 Na2 Na1 72.3(2) . . ?
O5 Na2 O4 122.1(4) 2_665 . ?
O5 Na2 O4 122.1(4) . 2_665 ?
O5 Na2 O4 77.1(4) 2_665 2_665 ?
O5 Na2 O4 77.1(4) . . ?
O5 Na2 O5 160.8(5) 2_665 . ?
O5A Na2 Na1 49.1(9) . . ?
O5A Na2 Na1 91.7(9) . 2_665 ?
O5A Na2 Na1 91.7(9) 2_665 . ?
O5A Na2 Na1 49.1(9) 2_665 2_665 ?
O5A Na2 O5A 121.1(19) 2_665 . ?
Na1 O3 H3A 110.7(18) . . ?
Na1 O3 H3B 111.5(18) . . ?
Na2 O3 Na1 99.9(3) . . ?
Na2 O3 H3A 110.7(18) . . ?
Na2 O3 H3B 111.0(18) . . ?
H3A O3 H3B 112(4) . . ?
Na1 O4 Na2 97.0(4) . . ?
Na1 O4 H4A 115(2) . . ?
Na1 O4 H4B 114(2) . . ?
Na2 O4 H4A 109(2) . . ?
Na2 O4 H4B 109(2) . . ?
H4A O4 H4B 112(4) . . ?
Na2 O5 H5A 101(6) . . ?
Na2 O5 H5B 107(7) . . ?
H5A O5 H5B 114(4) . . ?
Na1 O6 H6A 114(8) . . ?
Na1 O6 H6B 134(8) . . ?
H6A O6 H6B 110(4) . . ?
Na1 O7 Na1 78.6(7) . 12 ?
Na1 O7 H7A 125(2) . . ?
Na1 O7 H7A 102(3) 12 . ?
Na1 O7 H7B 102(3) 12 . ?
Na1 O7 H7B 125(2) . . ?
H7A O7 H7B 110(4) . . ?
Na1 O8 Na1 81.2(3) . 12 ?
Na1 O8 H8A 106(10) 12 . ?
Na1 O8 H8A 123(9) . . ?
Na1 O8 H8B 117(10) 12 . ?
Na1 O8 H8B 114(9) . . ?
H8A O8 H8B 111(4) . . ?
Na1 O5A H5AA 105(3) . . ?
Na1 O5A H5AB 105(3) . . ?
Na2 O5A Na1 86.2(11) . . ?
Na2 O5A H5AA 121(3) . . ?
Na2 O5A H5AB 121(3) . . ?
H5AA O5A H5AB 112(4) . . ?
Na1 O6A H6AA 115(10) . . ?
Na1 O6A H6AB 113(10) . . ?
H6AA O6A H6AB 116(10) . . ?
Na1 O7A Na1 83.7(5) 12 . ?
Na1 O7A H7AA 95(10) 12 . ?
Na1 O7A H7AA 137(10) . . ?
Na1 O8A H8AA 114(9) . . ?
Na1 O8A H8AB 117(9) . . ?
H8AA O8A H8AB 111(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O1 0.84(2) 1.90(3) 2.662(10) 150(3) 2_665
O3 H3B N1 0.83(2) 2.02(2) 2.809(9) 158(3) 17_666
O5 H5A O6 0.83(2) 1.96(3) 2.774(12) 164(9) 17_666
O5 H5B O1 0.82(2) 2.28(8) 2.858(12) 128(8) .
O6 H6B O5 0.85(2) 2.00(8) 2.774(12) 152(14) 17_666
O7 H7B O2 0.85(2) 1.98(4) 2.69(2) 141(3) 2_665
O8 H8B O2 0.84(2) 1.91(3) 2.750(13) 174(14) 12_655
O5A H5AB O1A 0.84(2) 2.28(5) 2.86(5) 127(4) .
O6A H6AB O2A 0.84(2) 2.0(2) 2.71(4) 147(35) 1_455
O7A H7AA O1A 0.84(2) 2.10(19) 2.86(4) 150(35) 11_465

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 S2 C1 S1 1.6(6) . . . . ?
Au1 S2 C1 N1 -178.0(7) . . . . ?
S1 C3 C4 C5 82.9(8) . . . . ?
S1 C3 C4 C5A 78(2) . . . . ?
N1 C2 C3 S1 0.6(10) . . . . ?
N1 C2 C3 C4 178.3(8) . . . . ?
C1 S1 C3 C2 0.1(7) . . . . ?
C1 S1 C3 C4 -177.9(7) . . . . ?
C1 N1 C2 C3 -1.1(11) . . . . ?
C1 N1 C2 C6 177.7(8) . . . . ?
C2 N1 C1 S1 1.2(10) . . . . ?
C2 N1 C1 S2 -179.1(6) . . . . ?
C2 C3 C4 C5 -94.6(11) . . . . ?
C2 C3 C4 C5A -100(3) . . . . ?
C3 S1 C1 S2 179.6(6) . . . . ?
C3 S1 C1 N1 -0.7(7) . . . . ?
C3 C4 C5 O1 21.7(13) . . . . ?
C3 C4 C5 O2 -161.2(9) . . . . ?
C3 C4 C5A O1A 5(5) . . . . ?
C3 C4 C5A O2A -177(2) . . . . ?
C6 C2 C3 S1 -178.2(8) . . . . ?
C6 C2 C3 C4 -0.5(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0266
-1 -1 2 0.0658
1 -1 0 0.0693
0 1 0 0.0645
0 0 -1 0.0281
1 4 -6 0.0415
0 -1 1 0.0577
1 1 -1 0.0744
-1 0 1 0.0850
1 0 -1 0.0691
0 2 0 0.0705
0 -2 -1 0.0644



####################################################################### 
# 
# 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_nsscooh
_database_code_depnum_ccdc_archive 'CCDC 1062297'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_audit_creation_date             2014-09-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H7 N O2 S2'
_chemical_formula_sum            'C6 H7 N O2 S2'
_chemical_formula_weight         189.25
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120.0(2)
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'I 2/a'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

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

_cell_length_a                   7.3214(6)
_cell_length_b                   14.1820(13)
_cell_length_c                   15.5197(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.774(7)
_cell_angle_gamma                90
_cell_volume                     1603.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1453
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      30.1890
_cell_measurement_theta_min      5.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.5993
_exptl_crystal_size_mid          0.2344
_exptl_crystal_size_min          0.1988
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3825
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.374
_diffrn_reflns_theta_min         3.902
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2471  -38.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2471  -57.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2471  -77.0000  -60.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0010342000
_diffrn_orient_matrix_UB_12      0.0411599000
_diffrn_orient_matrix_UB_13      0.0260401000
_diffrn_orient_matrix_UB_21      -0.0156776000
_diffrn_orient_matrix_UB_22      -0.0280052000
_diffrn_orient_matrix_UB_23      0.0363841000
_diffrn_orient_matrix_UB_31      0.0961241000
_diffrn_orient_matrix_UB_32      -0.0048701000
_diffrn_orient_matrix_UB_33      0.0103123000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1514
_reflns_number_total             1816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+0.6160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          
;
 
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
 O2-H2
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.57704(7) 0.55025(4) 0.25440(3) 0.02041(17) Uani 1 1 d . . . . .
S2 S 0.50580(8) 0.63666(4) 0.42411(3) 0.02566(18) Uani 1 1 d . . . . .
O1 O 0.2911(2) 0.40735(13) 0.10240(10) 0.0324(4) Uani 1 1 d . . . . .
O2 O 0.4997(2) 0.38265(14) 0.00961(10) 0.0310(4) Uani 1 1 d D . . . .
H2 H 0.403(3) 0.392(2) -0.0275(18) 0.057(10) Uiso 1 1 d D . . . .
N1 N 0.5054(2) 0.45191(13) 0.37958(12) 0.0195(4) Uani 1 1 d D . . . .
H1 H 0.488(4) 0.432(2) 0.4295(13) 0.050(9) Uiso 1 1 d D . . . .
C1 C 0.5238(3) 0.54318(16) 0.35963(13) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.5289(3) 0.38664(16) 0.31524(14) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.5697(3) 0.42813(16) 0.24149(14) 0.0196(5) Uani 1 1 d . . . . .
C4 C 0.6053(3) 0.38385(17) 0.15739(14) 0.0235(5) Uani 1 1 d . . . . .
H4A H 0.6316 0.3160 0.1672 0.028 Uiso 1 1 calc R . . . .
H4B H 0.7160 0.4131 0.1371 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4492(3) 0.39348(17) 0.08779(14) 0.0224(5) Uani 1 1 d . . . . .
C6 C 0.5011(3) 0.28586(17) 0.33401(16) 0.0291(5) Uani 1 1 d . . . . .
H6A H 0.3737 0.2756 0.3460 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.5842 0.2671 0.3846 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.5269 0.2479 0.2839 0.044 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.720(2) . ?
S1 C3 1.744(2) . ?
S2 C1 1.674(2) . ?
O1 C5 1.218(3) . ?
O2 C5 1.313(3) . ?
N1 C1 1.341(3) . ?
N1 C2 1.385(3) . ?
C2 C3 1.347(3) . ?
C2 C6 1.477(3) . ?
C3 C4 1.495(3) . ?
C4 C5 1.498(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 92.51(11) . . ?
C1 N1 C2 117.13(19) . . ?
S2 C1 S1 124.09(13) . . ?
N1 C1 S1 108.25(16) . . ?
N1 C1 S2 127.64(17) . . ?
N1 C2 C6 118.4(2) . . ?
C3 C2 N1 112.0(2) . . ?
C3 C2 C6 129.6(2) . . ?
C2 C3 S1 110.07(17) . . ?
C2 C3 C4 129.2(2) . . ?
C4 C3 S1 120.76(17) . . ?
C3 C4 C5 113.83(18) . . ?
O1 C5 O2 123.5(2) . . ?
O1 C5 C4 123.4(2) . . ?
O2 C5 C4 112.98(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.874(17) 1.760(18) 2.633(2) 179(3) 2
N1 H1 S2 0.849(17) 2.465(18) 3.3041(19) 170(3) 5_666

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C4 C5 -75.1(2) . . . . ?
N1 C2 C3 S1 -0.2(2) . . . . ?
N1 C2 C3 C4 -179.99(18) . . . . ?
C1 S1 C3 C2 -0.19(16) . . . . ?
C1 S1 C3 C4 179.59(16) . . . . ?
C1 N1 C2 C3 0.7(3) . . . . ?
C1 N1 C2 C6 -177.23(18) . . . . ?
C2 N1 C1 S1 -0.8(2) . . . . ?
C2 N1 C1 S2 -179.17(15) . . . . ?
C2 C3 C4 C5 104.6(3) . . . . ?
C3 S1 C1 S2 178.97(13) . . . . ?
C3 S1 C1 N1 0.57(15) . . . . ?
C3 C4 C5 O1 -22.4(3) . . . . ?
C3 C4 C5 O2 159.5(2) . . . . ?
C6 C2 C3 S1 177.43(19) . . . . ?
C6 C2 C3 C4 -2.3(4) . . . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 22 0.1100
1 -3 21 0.1054
-10 2 -3 0.2730
-3 9 -18 0.1587
1 14 -15 0.107
9 8 -3 0.2854
1 -17 10 0.1012
0 18 -10 0.0947
-1 20 -4 0.1096
1 -20 -3 0.1133
-1 14 16 0.1139
10 -5 -1 0.2885
2 -14 -15 0.1253
0 9 20 0.1131
1 -9 -20 0.1159
0 -3 -22 0.1109
0 -3 21 0.1034
1 3 -22 0.1115
-1 4 -21 0.1166
1 -9 19 0.0997
0 9 -19 0.0934
-4 -9 19 0.1585
-2 -14 15 0.1316
1 -14 15 0.0956
0 14 -15 0.0934
-2 -18 10 0.1268
1 -18 10 0.0967
5 18 -2 0.1768
-3 -19 3 0.1584
5 17 4 0.1899
1 -18 -10 0.1174
-3 -12 -15 0.1748


