#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/55/7035502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035502
loop_
_publ_author_name
'Hapka, Michał'
'Dranka, Maciej'
'Orłowska, Katarzyna'
'Chałasiński, Grzegorz'
'Szczęśniak, Małgorzata M'
'Zachara, Janusz'
_publ_section_title
;
 Noncovalent interactions determine the conformation of aurophilic
 complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13641
_journal_page_last               13650
_journal_paper_doi               10.1039/c5dt01627d
_journal_volume                  44
_journal_year                    2015
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.843(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8332(4)
_cell_length_b                   21.4246(8)
_cell_length_c                   18.7942(6)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.8240
_cell_measurement_theta_min      4.2540
_cell_volume                     4762.3(3)
_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)'
_diffrn_ambient_temperature      120.0(0)
_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
;
  1 omega   21.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8863   38.0000   30.0000 93

  2 omega  125.00  168.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 43

  3 omega  119.00  146.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 27

  4 omega   89.00  115.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 26

  5 omega   69.00  162.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -180.0000 93

  6 omega   95.00  121.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -135.9426 26

  7 omega   83.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -121.5125 27

  8 omega   58.00  129.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  -81.6432 71

  9 omega   96.00  126.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 30

 10 omega   70.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 26

 11 omega   62.00  125.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  153.0571 63

 12 omega   48.00   84.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 36

 13 omega   36.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 60

 14 omega   44.00   77.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 33

 15 omega   38.00   65.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 27

 16 omega   34.00   61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -121.5125 27

 17 omega   58.00   84.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 26

 18 omega   30.00   74.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 44

 19 omega   24.00   75.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 51

 20 omega   24.00   51.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 27

 21 omega   11.00   37.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -135.9426 26

 22 omega   11.00   43.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  -81.6432 32

 23 omega   14.00   80.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -90.0000 66

 24 omega   21.00   69.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 48

 25 omega   19.00   51.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 32

 26 omega   18.00   45.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 27

 27 omega   18.00   44.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 26

 28 omega   20.00   47.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 27

 29 omega   68.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   30.0000 42

 30 omega   69.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   30.0000 27

 31 omega   67.00   94.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 27

 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_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_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2104
_exptl_crystal_size_mid          0.1463
_exptl_crystal_size_min          0.0868
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.183
_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_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0469
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6653
_reflns_number_total             8441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01627d2.cif
_cod_data_source_block           Au_NSSCOOH_Na
_cod_depositor_comments
'Adding full bibliography for 7035501--7035504.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7035502
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_shelxl_version_number     2014/7
#END Tags that were not found in dictionaries
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'
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
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
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'
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
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
