#------------------------------------------------------------------------------
#$Date: 2023-11-23 10:33:10 +0100 (Thu 23 de Nov de 2023) $
#$Revision: 287753 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211038.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_7211038
loop_
_publ_author_name
'Tominaka, Satoshi'
'Henke, Sebastian'
'Cheetham, Anthony K.'
_publ_section_title
;
 Coordination polymers of alkali metal trithiocyanurates: structure
 determinations and ionic conductivity measurements using single crystals
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9400
_journal_paper_doi               10.1039/c3ce41150h
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H2 N3 S3 -, Na +, 3(H2 O)'
_chemical_formula_sum            'C3 H8 N3 Na O3 S3'
_chemical_formula_weight         253.29
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-13
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.059(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3697(4)
_cell_length_b                   12.6801(3)
_cell_length_c                   7.7756(2)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    120
_cell_measurement_theta_max      71.2560
_cell_measurement_theta_min      4.4830
_cell_volume                     966.36(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9897
_diffrn_measurement_details
;
  1 omega   35.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 27

  2 omega   35.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 35

  3 omega    0.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 39

  4 omega  -15.00   12.00   1.0000    1.3700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500   77.0000  -60.0000 27

  5 omega -117.00  -25.00   1.0000    1.3700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000 -180.0000 92

  6 omega  -78.00  -19.00   1.0000    1.3700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500   77.0000  -60.0000 59

  7 omega   76.00  103.00   1.0000    1.3700
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   30.0000 27

  8 omega   93.00  121.00   1.0000    1.3700
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  150.0000 28

  9 omega   82.00  125.00   1.0000    1.3700
omega____ theta____ kappa____ phi______ frames
    -       54.7500   37.0000 -150.0000 43

 10 omega   37.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  150.0000 26

 11 omega   38.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000    0.0000   90.0000 74

 12 omega   59.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  120.0000 27

 13 omega   45.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  150.0000 35

 14 omega   38.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -180.0000 28

 15 omega   38.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 34

 16 omega   82.00  153.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000  -90.0000 71

 17 omega   53.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -30.0000 30

 18 omega   69.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000   30.0000 65

 19 omega   65.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -150.0000 39

 20 omega   39.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000    0.0000 30

 21 omega  112.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  150.0000 28

 22 omega  150.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000  150.0000 28

 23 omega   40.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  150.0000 51

 24 omega  114.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  120.0000 25

 25 omega   41.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  150.0000 27

 26 omega  124.00  162.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000    0.0000   90.0000 38

 27 omega   37.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -180.0000 27

 28 omega  -30.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 100

 29 omega  -21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 90

 30 omega -127.00  -29.00   1.0000    1.3700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -37.0000  -90.0000 98

 31 omega -125.00  -34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000   30.0000 91

 32 omega   90.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  -30.0000 33

 33 omega   93.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  105.0000  -80.0000 26

 34 omega -137.00  -99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000 -150.0000 38

 35 omega -100.00  -74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000   90.0000 26

 36 omega  -83.00  -57.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000 -150.0000 26

 37 omega   41.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -90.0000 26

 38 omega   96.00  131.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000    0.0000 35

 39 omega   97.00  127.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -132.4267 30

 40 omega   65.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000    0.0000 26

 41 omega   38.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -30.0000 26

 42 omega   41.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -180.0000 25

 43 omega   53.00   79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   90.0000 26

 44 omega   88.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000  -60.0000 26

 45 omega  131.00  166.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000  -60.0000 35

 46 omega  142.00  167.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  150.0000 25

 47 omega   36.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000  -90.0000 55

 48 omega  120.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000   60.0000 27

 49 omega  101.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000   90.0000 25

 50 omega   84.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000   96.1262 29

 51 omega  103.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  -61.4574 26

 52 omega  109.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000  -60.0000 25

 53 omega   42.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000    0.0000 97

 54 omega   44.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -120.0000 26

 55 omega   40.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000   30.0000 28

 56 omega   37.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -60.0000 25

 57 omega  109.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000   30.0000 25

 58 omega   93.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -180.0000 26

 59 omega  127.00  162.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -120.0000 35

 60 omega   85.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000   60.0000 26

 61 omega   55.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   30.0000 26

 62 omega   32.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   90.0000 45

 63 omega  -30.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  150.0000 100

 64 omega  -69.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 90

 65 omega  -73.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -90.0000 88

 66 omega   32.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   30.0000 45
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1064159000
_diffrn_orient_matrix_UB_12      -0.0770176000
_diffrn_orient_matrix_UB_13      -0.1202899000
_diffrn_orient_matrix_UB_21      0.1075368000
_diffrn_orient_matrix_UB_22      -0.0885970000
_diffrn_orient_matrix_UB_23      0.0462866000
_diffrn_orient_matrix_UB_31      -0.0425377000
_diffrn_orient_matrix_UB_32      -0.0313049000
_diffrn_orient_matrix_UB_33      0.1653141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10524
_diffrn_reflns_theta_full        70.9317
_diffrn_reflns_theta_max         71.22
_diffrn_reflns_theta_min         4.51
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.3399
_exptl_crystal_size_mid          0.0971
_exptl_crystal_size_min          0.0512
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.3656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3531
_reflns_number_total             3723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41150h.txt
_cod_data_source_block           NaTTC_120K
_cod_depositor_comments
;

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H16 N6 Na2 O6 S6'
_cod_original_formula_weight         506.59
_cod_original_formula_moiety         'C6 H16 N6 Na2 O6 S6'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        966.37(5)
_cod_database_code               7211038
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Na1 C3 H8 O3 N3 S3'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 O6-H6A
 0.958 with sigma of 0.02
 H6B-O6 = O6-H6A
 0.958 with sigma of 0.02
 H1A-O1 = O1-H1B
 0.958 with sigma of 0.02
 H5B-O5 = O5-H5A
 0.958 with sigma of 0.02
 H2B-O2 = O2-H2A
 0.958 with sigma of 0.02
 H3B-O3 = O3-H3A
 0.958 with sigma of 0.02
 H4B-O4 = O4-H4A
 0.958 with sigma of 0.02
 H6B-H6A
 1.515 with sigma of 0.04
 H1A-H1B
 1.515 with sigma of 0.04
 H5B-H5A
 1.515 with sigma of 0.04
 H2B-H2A
 1.515 with sigma of 0.04
 H3B-H3A
 1.515 with sigma of 0.04
 H4B-H4A
 1.515 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 N11(H11), N12(H12), N9(H9), N10(H10)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H1A H 0.876(3) 0.665(3) 0.123(6) 0.024(10) Uiso 1 1 d D
H1B H 0.995(6) 0.659(4) 0.055(9) 0.11(3) Uiso 1 1 d D
H2A H 1.180(2) 0.792(3) 0.552(4) 0.019(9) Uiso 1 1 d D
H2B H 1.092(4) 0.839(3) 0.374(5) 0.053(15) Uiso 1 1 d D
H3A H 0.845(5) 0.545(5) 0.518(9) 0.13(3) Uiso 1 1 d D
H3B H 0.888(4) 0.640(3) 0.645(5) 0.027(11) Uiso 1 1 d D
H4A H 1.015(5) 0.493(2) -0.218(6) 0.051(14) Uiso 1 1 d D
H4B H 1.121(2) 0.423(4) -0.099(7) 0.054(15) Uiso 1 1 d D
H5A H 1.015(4) 0.378(3) 0.444(5) 0.048(14) Uiso 1 1 d D
H5B H 1.138(3) 0.399(4) 0.383(7) 0.062(18) Uiso 1 1 d D
H6A H 0.814(3) 0.244(4) -0.066(3) 0.032(12) Uiso 1 1 d D
H6B H 0.872(6) 0.211(5) 0.130(6) 0.11(3) Uiso 1 1 d D
O1 O 0.9455(2) 0.6217(2) 0.1158(3) 0.0217(5) Uani 1 1 d D
O2 O 1.0954(2) 0.7913(2) 0.4663(3) 0.0222(5) Uani 1 1 d D
O3 O 0.9205(2) 0.5871(2) 0.5831(3) 0.0260(5) Uani 1 1 d D
O4 O 1.0236(3) 0.4301(2) -0.1487(3) 0.0298(5) Uani 1 1 d D
O5 O 1.0521(3) 0.4221(2) 0.3752(3) 0.0206(5) Uani 1 1 d D
O6 O 0.8932(2) 0.2468(2) 0.0371(3) 0.0230(5) Uani 1 1 d D
Na1 Na 0.91268(13) 0.43720(11) 0.06624(18) 0.0236(3) Uani 1 1 d .
Na2 Na 1.08278(12) 0.60578(11) 0.42812(17) 0.0217(3) Uani 1 1 d .
C16 C 0.3915(3) 0.6990(3) -0.1589(4) 0.0175(6) Uani 1 1 d .
C17 C 0.5829(3) 0.7878(3) 0.0556(4) 0.0179(7) Uani 1 1 d .
C18 C 0.3988(3) 0.8823(3) -0.1585(4) 0.0172(6) Uani 1 1 d .
N5 N 0.3367(3) 0.7919(2) -0.2329(3) 0.0183(6) Uani 1 1 d .
N11 N 0.5210(3) 0.8787(2) -0.0187(4) 0.0182(6) Uani 1 1 d .
H11 H 0.5602 0.9373 0.0239 0.022 Uiso 1 1 calc R
N12 N 0.5125(3) 0.6990(2) -0.0173(4) 0.0172(6) Uani 1 1 d .
H12 H 0.5460 0.6392 0.0281 0.021 Uiso 1 1 calc R
S4 S 0.31341(8) 0.58333(6) -0.22984(10) 0.0200(2) Uani 1 1 d .
S5 S 0.73099(8) 0.78508(6) 0.22493(10) 0.0186(2) Uani 1 1 d .
S6 S 0.32829(8) 1.00102(6) -0.22940(10) 0.0195(2) Uani 1 1 d .
C13 C 0.3977(3) 0.8527(3) 0.3439(4) 0.0162(6) Uani 1 1 d .
C14 C 0.5838(3) 0.7622(3) 0.5602(4) 0.0158(6) Uani 1 1 d .
C15 C 0.3945(3) 0.6698(3) 0.3504(4) 0.0168(6) Uani 1 1 d .
N3 N 0.3376(3) 0.7617(2) 0.2754(4) 0.0176(6) Uani 1 1 d .
N9 N 0.5187(3) 0.8519(2) 0.4863(4) 0.0177(6) Uani 1 1 d .
H9 H 0.5546 0.9113 0.5304 0.021 Uiso 1 1 calc R
N10 N 0.5172(3) 0.6723(2) 0.4899(4) 0.0177(6) Uani 1 1 d .
H10 H 0.5537 0.6132 0.5348 0.021 Uiso 1 1 calc R
S1 S 0.31905(8) 0.55348(6) 0.27864(10) 0.0195(2) Uani 1 1 d .
S2 S 0.73403(8) 0.76292(6) 0.72885(10) 0.0184(2) Uani 1 1 d .
S3 S 0.32932(8) 0.97037(6) 0.25999(10) 0.01944(19) Uani 1 1 d .
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'
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'
Na Na 0.1353 0.1239 '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
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -8 0 0.0501 0.0022 -8.0023 0.0114 0.6147 0.7097 0.2523
0 8 0 0.0471 -0.0022 8.0023 -0.0114 -0.6147 -0.7097 -0.2523
-6 0 0 0.0276 -5.9974 0.0017 0.0118 0.6367 -0.6446 0.2570
6 0 0 0.0236 5.9974 -0.0017 -0.0118 -0.6367 0.6446 -0.2570
-2 -2 5 0.1654 -1.9839 -1.9960 4.9951 -0.2360 0.1947 0.9726
2 2 -5 0.1624 1.9839 1.9960 -4.9951 0.2360 -0.1947 -0.9726
4 -3 -5 0.1496 3.9844 -3.0061 -4.9919 0.4080 0.4637 -0.9006
-4 3 5 0.1496 -3.9844 3.0061 4.9919 -0.4080 -0.4637 0.9006
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
Na1 O1 Na2 95.06(10) . .
Na2 O5 Na1 95.72(10) . .
O1 Na1 O6 175.66(11) . .
O1 Na1 Na2 42.60(7) . .
O1 Na1 S6 77.27(7) . 2_645
O1 Na1 S3 92.04(8) . 2_645
O4 Na1 O1 94.38(10) . .
O4 Na1 O5 116.42(10) . .
O4 Na1 O6 86.56(10) . .
O4 Na1 Na2 111.28(8) . .
O4 Na1 S6 156.29(9) . 2_645
O4 Na1 S3 82.48(8) . 2_645
O5 Na1 O1 84.68(10) . .
O5 Na1 O6 91.10(10) . .
O5 Na1 Na2 42.09(7) . .
O5 Na1 S6 85.23(7) . 2_645
O5 Na1 S3 160.98(8) . 2_645
O6 Na1 Na2 133.19(8) . .
O6 Na1 S6 103.46(7) . 2_645
O6 Na1 S3 92.28(8) . 2_645
S6 Na1 Na2 77.59(3) 2_645 .
S3 Na1 Na2 131.55(5) 2_645 .
S3 Na1 S6 75.79(4) 2_645 2_645
O1 Na2 Na1 42.34(7) . .
O1 Na2 S4 164.19(8) . 1_656
O1 Na2 S1 85.33(7) . 1_655
O2 Na2 O1 91.94(10) . .
O2 Na2 O3 93.14(10) . .
O2 Na2 Na1 134.17(7) . .
O2 Na2 S4 89.29(7) . 1_656
O2 Na2 S1 103.93(7) . 1_655
O3 Na2 O1 103.77(9) . .
O3 Na2 Na1 95.26(7) . .
O3 Na2 S4 91.89(7) . 1_656
O3 Na2 S1 160.47(9) . 1_655
O5 Na2 O1 84.53(9) . .
O5 Na2 O2 175.49(11) . .
O5 Na2 O3 85.00(10) . .
O5 Na2 Na1 42.20(7) . .
O5 Na2 S4 94.88(8) . 1_656
O5 Na2 S1 78.62(7) . 1_655
S4 Na2 Na1 135.19(5) 1_656 .
S4 Na2 S1 79.09(4) 1_656 1_655
S1 Na2 Na1 79.73(4) 1_655 .
N5 C16 N12 119.2(3) . .
N5 C16 S4 122.0(3) . .
N12 C16 S4 118.7(3) . .
N11 C17 N12 114.3(3) . .
N11 C17 S5 122.8(3) . .
N12 C17 S5 122.9(3) . .
N5 C18 N11 119.9(3) . .
N5 C18 S6 121.5(3) . .
N11 C18 S6 118.6(3) . .
C18 N5 C16 118.8(3) . .
C17 N11 C18 123.5(3) . .
C17 N12 C16 124.0(3) . .
C16 S4 Na2 111.94(12) . 1_454
C18 S6 Na1 87.51(11) . 2_655
N3 C13 N9 119.9(3) . .
N3 C13 S3 121.8(2) . .
N9 C13 S3 118.3(3) . .
N9 C14 N10 114.8(3) . .
N9 C14 S2 122.3(3) . .
N10 C14 S2 122.8(3) . .
N3 C15 N10 118.8(3) . .
N3 C15 S1 121.6(3) . .
N10 C15 S1 119.5(3) . .
C13 N3 C15 119.5(3) . .
C14 N9 C13 123.1(3) . .
C14 N10 C15 123.8(3) . .
C15 S1 Na2 91.55(11) . 1_455
C13 S3 Na1 109.71(12) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Na1 2.377(3) .
O1 Na2 2.389(3) .
O2 Na2 2.369(3) .
O3 Na2 2.380(3) .
O4 Na1 2.319(3) .
O5 Na1 2.373(3) .
O5 Na2 2.368(3) .
O6 Na1 2.427(3) .
Na1 Na2 3.5152(14) .
Na1 S6 3.2525(15) 2_645
Na1 S3 2.9583(16) 2_645
Na2 S4 2.9530(15) 1_656
Na2 S1 3.1069(14) 1_655
C16 N5 1.353(4) .
C16 N12 1.373(4) .
C16 S4 1.679(3) .
C17 N11 1.353(5) .
C17 N12 1.361(5) .
C17 S5 1.665(3) .
C18 N5 1.349(5) .
C18 N11 1.375(5) .
C18 S6 1.685(4) .
S4 Na2 2.9530(15) 1_454
S6 Na1 3.2525(15) 2_655
C13 N3 1.337(4) .
C13 N9 1.376(4) .
C13 S3 1.689(3) .
C14 N9 1.352(4) .
C14 N10 1.352(5) .
C14 S2 1.677(3) .
C15 N3 1.349(5) .
C15 N10 1.377(4) .
C15 S1 1.678(3) .
S1 Na2 3.1069(14) 1_455
S3 Na1 2.9583(16) 2_655
