#------------------------------------------------------------------------------
#$Date: 2022-04-05 11:23:43 +0300 (Tue, 05 Apr 2022) $
#$Revision: 274339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105027.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_8105027
loop_
_publ_author_name
'Lo, Kong Mun'
'Lee, See Mun'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of catena-{[tri-aqua-di-sodium
 bis(2-{[n-butyl(methyl)carbamothioyl]sulfanyl}acetate)]}n,
 [C16H34N2Na2O7S4]n
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              91
_journal_page_last               94
_journal_paper_doi               10.1515/ncrs-2019-0513
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C16 H34 N2 Na2 O7 S4'
_chemical_formula_sum            'C16 H34 N2 Na2 O7 S4'
_chemical_formula_weight         540.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.075(2)
_cell_angle_beta                 96.202(2)
_cell_angle_gamma                97.383(2)
_cell_formula_units_Z            2
_cell_length_a                   5.37340(10)
_cell_length_b                   11.0473(2)
_cell_length_c                   22.2264(5)
_cell_measurement_reflns_used    16394
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3560
_cell_measurement_theta_min      4.0930
_cell_volume                     1267.06(5)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30669
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.108
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0335
_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)+(0.0391P)²+1.9993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4210
_reflns_number_total             4523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0513_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105027
_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_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 1.14745(10) 0.13521(5) 0.31092(3) 0.01677(13) Uani 1 1 d . . . . .
S2 S 1.20238(10) -0.12848(5) 0.24774(3) 0.01810(14) Uani 1 1 d . . . . .
S3 S -0.09303(11) 0.55782(5) 0.30283(3) 0.01951(14) Uani 1 1 d . . . . .
S4 S 0.07497(11) 0.40808(5) 0.18787(3) 0.01860(14) Uani 1 1 d . . . . .
O1 O 0.8756(3) 0.23449(14) 0.40388(8) 0.0185(3) Uani 1 1 d . . . . .
O2 O 0.6459(3) 0.06077(15) 0.41707(8) 0.0195(3) Uani 1 1 d . . . . .
O3 O 0.4094(3) 0.51778(14) 0.42949(7) 0.0163(3) Uani 1 1 d . . . . .
O4 O 0.0078(3) 0.54681(14) 0.43245(7) 0.0158(3) Uani 1 1 d . . . . .
N1 N 1.4657(4) 0.08311(18) 0.23274(9) 0.0171(4) Uani 1 1 d . . . . .
N2 N -0.2638(4) 0.56527(18) 0.19006(9) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.8092(4) 0.1187(2) 0.39188(11) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.9367(4) 0.0355(2) 0.34436(11) 0.0173(5) Uani 1 1 d . . . . .
H2A H 0.8070 -0.0189 0.3114 0.021 Uiso 1 1 calc R U . . .
H2B H 1.0333 -0.0188 0.3649 0.021 Uiso 1 1 calc R U . . .
C3 C 1.2883(4) 0.0276(2) 0.26040(10) 0.0156(4) Uani 1 1 d . . . . .
C4 C 1.5381(4) 0.2203(2) 0.24791(12) 0.0197(5) Uani 1 1 d . . . . .
H4A H 1.3916 0.2592 0.2363 0.030 Uiso 1 1 calc R U . . .
H4B H 1.6758 0.2432 0.2249 0.030 Uiso 1 1 calc R U . . .
H4C H 1.5950 0.2497 0.2926 0.030 Uiso 1 1 calc R U . . .
C5 C 1.5901(4) 0.0086(2) 0.18504(11) 0.0204(5) Uani 1 1 d . . . . .
H5A H 1.6369 -0.0653 0.1995 0.024 Uiso 1 1 calc R U . . .
H5B H 1.7481 0.0599 0.1799 0.024 Uiso 1 1 calc R U . . .
C6 C 1.4227(5) -0.0357(2) 0.12220(12) 0.0250(5) Uani 1 1 d . . . . .
H6A H 1.2690 -0.0904 0.1273 0.030 Uiso 1 1 calc R U . . .
H6B H 1.5155 -0.0871 0.0930 0.030 Uiso 1 1 calc R U . . .
C7 C 1.3407(5) 0.0692(3) 0.09316(12) 0.0287(6) Uani 1 1 d . . . . .
H7A H 1.2108 0.0320 0.0566 0.034 Uiso 1 1 calc R U . . .
H7B H 1.2616 0.1255 0.1237 0.034 Uiso 1 1 calc R U . . .
C8 C 1.5590(6) 0.1466(3) 0.07287(14) 0.0369(7) Uani 1 1 d . . . . .
H8A H 1.6828 0.1887 0.1093 0.055 Uiso 1 1 calc R U . . .
H8B H 1.4935 0.2095 0.0530 0.055 Uiso 1 1 calc R U . . .
H8C H 1.6409 0.0914 0.0433 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1897(4) 0.51760(19) 0.40392(10) 0.0131(4) Uani 1 1 d . . . . .
C10 C 0.1442(4) 0.4765(2) 0.33315(11) 0.0163(4) Uani 1 1 d . . . . .
H10A H 0.0865 0.3849 0.3204 0.020 Uiso 1 1 calc R U . . .
H10B H 0.3040 0.4956 0.3162 0.020 Uiso 1 1 calc R U . . .
C11 C -0.1018(4) 0.5105(2) 0.22109(11) 0.0166(5) Uani 1 1 d . . . . .
C12 C -0.4020(4) 0.6599(2) 0.22157(11) 0.0194(5) Uani 1 1 d . . . . .
H12A H -0.5205 0.6213 0.2452 0.029 Uiso 1 1 calc R U . . .
H12B H -0.4964 0.6946 0.1907 0.029 Uiso 1 1 calc R U . . .
H12C H -0.2818 0.7273 0.2499 0.029 Uiso 1 1 calc R U . . .
C13 C -0.3042(4) 0.5392(2) 0.12204(11) 0.0197(5) Uani 1 1 d . . . . .
H13A H -0.4853 0.5384 0.1075 0.024 Uiso 1 1 calc R U . . .
H13B H -0.2621 0.4552 0.1052 0.024 Uiso 1 1 calc R U . . .
C14 C -0.1418(5) 0.6370(2) 0.09735(11) 0.0223(5) Uani 1 1 d . . . . .
H14A H -0.1658 0.7218 0.1189 0.027 Uiso 1 1 calc R U . . .
H14B H 0.0391 0.6295 0.1070 0.027 Uiso 1 1 calc R U . . .
C15 C -0.2070(5) 0.6224(2) 0.02784(11) 0.0229(5) Uani 1 1 d . . . . .
H15A H -0.3840 0.6364 0.0186 0.028 Uiso 1 1 calc R U . . .
H15B H -0.1959 0.5355 0.0065 0.028 Uiso 1 1 calc R U . . .
C16 C -0.0323(5) 0.7133(3) 0.00220(13) 0.0309(6) Uani 1 1 d . . . . .
H16A H -0.0551 0.7994 0.0200 0.046 Uiso 1 1 calc R U . . .
H16B H -0.0737 0.6956 -0.0431 0.046 Uiso 1 1 calc R U . . .
H16C H 0.1442 0.7032 0.0132 0.046 Uiso 1 1 calc R U . . .
Na1 Na 0.70753(15) 0.40096(8) 0.46389(4) 0.01489(19) Uani 1 1 d . . . . .
Na2 Na -0.26699(16) 0.69607(8) 0.43202(4) 0.0169(2) Uani 1 1 d . . . . .
O1W O -0.5177(3) 0.81183(15) 0.38060(8) 0.0201(3) Uani 1 1 d D . . . .
H1W H -0.587(5) 0.800(3) 0.3438(6) 0.030 Uiso 1 1 d D U . . .
H2W H -0.450(5) 0.8867(13) 0.3939(12) 0.030 Uiso 1 1 d D U . . .
O2W O 0.0821(3) 0.85602(17) 0.45241(8) 0.0247(4) Uani 1 1 d D . . . .
H3W H 0.135(5) 0.891(3) 0.4898(6) 0.037 Uiso 1 1 d D U . . .
H4W H 0.206(4) 0.839(3) 0.4337(12) 0.037 Uiso 1 1 d D U . . .
O3W O -0.3720(3) 0.75892(15) 0.53094(8) 0.0184(3) Uani 1 1 d D . . . .
H5W H -0.247(4) 0.755(3) 0.5561(10) 0.028 Uiso 1 1 d D U . . .
H6W H -0.447(5) 0.817(2) 0.5469(12) 0.028 Uiso 1 1 d D U . . .
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'
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_
_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
C3 S1 C2 103.08(10) . .
C11 S3 C10 103.52(11) . .
C11 S3 Na2 156.64(8) . .
C10 S3 Na2 99.74(8) . .
C1 O1 Na1 131.60(14) . .
C9 O3 Na1 147.43(14) . .
C9 O3 Na2 118.11(13) . 1_655
Na1 O3 Na2 92.84(6) . 1_655
C9 O3 Na1 91.80(13) . 2_666
Na1 O3 Na1 94.88(6) . 2_666
Na2 O3 Na1 96.15(6) 1_655 2_666
C9 O4 Na2 135.61(14) . .
C9 O4 Na1 124.61(13) . 1_455
Na2 O4 Na1 93.86(6) . 1_455
C9 O4 Na1 91.22(13) . 2_666
Na2 O4 Na1 109.27(7) . 2_666
Na1 O4 Na1 93.52(6) 1_455 2_666
C3 N1 C4 121.12(19) . .
C3 N1 C5 120.90(19) . .
C4 N1 C5 117.97(18) . .
C11 N2 C12 122.3(2) . .
C11 N2 C13 121.94(19) . .
C12 N2 C13 115.66(18) . .
O1 C1 O2 125.6(2) . .
O1 C1 C2 119.14(19) . .
O2 C1 C2 115.25(19) . .
C1 C2 S1 108.35(15) . .
C1 C2 H2A 110.0 . .
S1 C2 H2A 110.0 . .
C1 C2 H2B 110.0 . .
S1 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
N1 C3 S2 124.12(17) . .
N1 C3 S1 113.06(16) . .
S2 C3 S1 122.81(13) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 113.0(2) . .
N1 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N1 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C5 C6 C7 114.9(2) . .
C5 C6 H6A 108.6 . .
C7 C6 H6A 108.6 . .
C5 C6 H6B 108.6 . .
C7 C6 H6B 108.6 . .
H6A C6 H6B 107.5 . .
C8 C7 C6 113.3(2) . .
C8 C7 H7A 108.9 . .
C6 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
C6 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O3 C9 O4 124.7(2) . .
O3 C9 C10 116.18(18) . .
O4 C9 C10 119.06(19) . .
O3 C9 Na1 62.20(12) . 2_666
O4 C9 Na1 62.59(12) . 2_666
C10 C9 Na1 177.95(15) . 2_666
C9 C10 S3 109.40(15) . .
C9 C10 H10A 109.8 . .
S3 C10 H10A 109.8 . .
C9 C10 H10B 109.8 . .
S3 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
N2 C11 S4 124.66(18) . .
N2 C11 S3 112.41(17) . .
S4 C11 S3 122.93(14) . .
N2 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C14 111.73(19) . .
N2 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
N2 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
C15 C14 C13 112.6(2) . .
C15 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C14 C15 C16 112.8(2) . .
C14 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
C14 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O3 Na1 O1 127.89(7) . .
O3 Na1 O3W 89.85(6) . 2_566
O1 Na1 O3W 84.67(6) . 2_566
O3 Na1 O4 84.36(6) . 1_655
O1 Na1 O4 88.97(6) . 1_655
O3W Na1 O4 166.17(7) 2_566 1_655
O3 Na1 O3 85.12(6) . 2_666
O1 Na1 O3 142.95(6) . 2_666
O3W Na1 O3 78.45(6) 2_566 2_666
O4 Na1 O3 113.43(6) 1_655 2_666
O3 Na1 O4 127.33(6) . 2_666
O1 Na1 O4 103.59(6) . 2_666
O3W Na1 O4 106.95(6) 2_566 2_666
O4 Na1 O4 86.48(6) 1_655 2_666
O3 Na1 O4 52.18(5) 2_666 2_666
O3 Na1 C9 107.12(6) . 2_666
O1 Na1 C9 124.83(7) . 2_666
O3W Na1 C9 92.39(6) 2_566 2_666
O4 Na1 C9 101.31(6) 1_655 2_666
O3 Na1 C9 26.01(6) 2_666 2_666
O4 Na1 C9 26.19(6) 2_666 2_666
O3 Na1 Na2 44.68(4) . 1_655
O1 Na1 Na2 123.53(5) . 1_655
O3W Na1 Na2 134.31(5) 2_566 1_655
O4 Na1 Na2 42.58(4) 1_655 1_655
O3 Na1 Na2 91.02(4) 2_666 1_655
O4 Na1 Na2 100.45(4) 2_666 1_655
C9 Na1 Na2 96.91(5) 2_666 1_655
O3 Na1 Na1 44.54(4) . 2_666
O1 Na1 Na1 164.33(6) . 2_666
O3W Na1 Na1 81.80(5) 2_566 2_666
O4 Na1 Na1 102.46(5) 1_655 2_666
O3 Na1 Na1 40.57(4) 2_666 2_666
O4 Na1 Na1 87.95(5) 2_666 2_666
C9 Na1 Na1 63.86(5) 2_666 2_666
Na2 Na1 Na1 63.15(3) 1_655 2_666
O3 Na1 Na1 111.26(5) . 2_766
O1 Na1 Na1 98.86(5) . 2_766
O3W Na1 Na1 148.51(6) 2_566 2_766
O4 Na1 Na1 44.79(4) 1_655 2_766
O3 Na1 Na1 80.33(5) 2_666 2_766
O4 Na1 Na1 41.69(4) 2_666 2_766
C9 Na1 Na1 59.82(5) 2_666 2_766
Na2 Na1 Na1 68.74(3) 1_655 2_766
Na1 Na1 Na1 96.80(4) 2_666 2_766
O3 Na1 Na2 88.54(5) . 2_566
O1 Na1 Na2 114.66(5) . 2_566
O3W Na1 Na2 37.49(4) 2_566 2_566
O4 Na1 Na2 154.16(5) 1_655 2_566
O3 Na1 Na2 41.02(4) 2_666 2_566
O4 Na1 Na2 78.18(4) 2_666 2_566
C9 Na1 Na2 57.27(5) 2_666 2_566
Na2 Na1 Na2 119.94(3) 1_655 2_566
Na1 Na1 Na2 56.79(3) 2_666 2_566
Na1 Na1 Na2 117.07(4) 2_766 2_566
O3 Na1 Na2 160.92(5) . 2_666
O1 Na1 Na2 70.03(5) . 2_666
O3W Na1 Na2 99.28(5) 2_566 2_666
O4 Na1 Na2 90.04(4) 1_655 2_666
O3 Na1 Na2 80.40(4) 2_666 2_666
O4 Na1 Na2 33.83(4) 2_666 2_666
C9 Na1 Na2 56.11(5) 2_666 2_666
Na2 Na1 Na2 122.87(3) 1_655 2_666
Na1 Na1 Na2 119.96(4) 2_666 2_666
Na1 Na1 Na2 54.13(3) 2_766 2_666
Na2 Na1 Na2 88.64(3) 2_566 2_666
O3W Na2 O1W 98.75(7) . .
O3W Na2 O2W 91.80(7) . .
O1W Na2 O2W 91.98(7) . .
O3W Na2 O4 109.31(7) . .
O1W Na2 O4 151.80(7) . .
O2W Na2 O4 89.99(6) . .
O3W Na2 O3 81.60(6) . 1_455
O1W Na2 O3 98.52(6) . 1_455
O2W Na2 O3 168.32(7) . 1_455
O4 Na2 O3 83.19(6) . 1_455
O3W Na2 S3 168.35(5) . .
O1W Na2 S3 91.87(5) . .
O2W Na2 S3 92.63(5) . .
O4 Na2 S3 59.94(4) . .
O3 Na2 S3 92.13(5) 1_455 .
O3W Na2 Na1 85.57(5) . 1_455
O1W Na2 Na1 140.03(5) . 1_455
O2W Na2 Na1 127.77(6) . 1_455
O4 Na2 Na1 43.56(4) . 1_455
O3 Na2 Na1 42.48(4) 1_455 1_455
S3 Na2 Na1 83.19(3) . 1_455
O3W Na2 Na1 38.83(4) . 2_566
O1W Na2 Na1 99.67(5) . 2_566
O2W Na2 Na1 130.29(6) . 2_566
O4 Na2 Na1 100.40(5) . 2_566
O3 Na2 Na1 42.83(4) 1_455 2_566
S3 Na2 Na1 134.52(3) . 2_566
Na1 Na2 Na1 60.06(3) 1_455 2_566
O3W Na2 Na1 78.22(5) . 2_666
O1W Na2 Na1 162.71(5) . 2_666
O2W Na2 Na1 71.25(5) . 2_666
O4 Na2 Na1 36.91(4) . 2_666
O3 Na2 Na1 97.86(4) 1_455 2_666
S3 Na2 Na1 93.02(2) . 2_666
Na1 Na2 Na1 57.13(3) 1_455 2_666
Na1 Na2 Na1 88.64(3) 2_566 2_666
Na2 O1W H1W 133(2) . .
Na2 O1W H2W 105(2) . .
H1W O1W H2W 110(2) . .
Na2 O2W H3W 117(2) . .
Na2 O2W H4W 115(2) . .
H3W O2W H4W 110(2) . .
Na2 O3W Na1 103.68(7) . 2_566
Na2 O3W H5W 107.2(19) . .
Na1 O3W H5W 108(2) 2_566 .
Na2 O3W H6W 132.1(19) . .
Na1 O3W H6W 93(2) 2_566 .
H5W O3W H6W 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.762(2) .
S1 C2 1.804(2) .
S2 C3 1.682(2) .
S3 C11 1.776(2) .
S3 C10 1.802(2) .
S3 Na2 3.2500(10) .
S4 C11 1.675(2) .
O1 C1 1.247(3) .
O1 Na1 2.3743(17) .
O2 C1 1.267(3) .
O3 C9 1.253(3) .
O3 Na1 2.3444(17) .
O3 Na2 2.4412(17) 1_655
O3 Na1 2.5283(18) 2_666
O4 C9 1.261(3) .
O4 Na2 2.3515(17) .
O4 Na1 2.3947(17) 1_455
O4 Na1 2.5368(17) 2_666
N1 C3 1.341(3) .
N1 C4 1.472(3) .
N1 C5 1.476(3) .
N2 C11 1.334(3) .
N2 C12 1.463(3) .
N2 C13 1.465(3) .
C1 C2 1.531(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.526(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.528(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.526(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.527(3) .
C9 Na1 2.857(2) 2_666
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.530(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.517(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.525(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
Na1 O3W 2.3864(18) 2_566
Na1 O4 2.3947(17) 1_655
Na1 O3 2.5283(18) 2_666
Na1 O4 2.5368(18) 2_666
Na1 C9 2.857(2) 2_666
Na1 Na2 3.4674(12) 1_655
Na1 Na1 3.5913(16) 2_666
Na1 Na1 3.5940(17) 2_766
Na1 Na2 3.6978(12) 2_566
Na1 Na2 3.9877(12) 2_666
Na2 O3W 2.3162(18) .
Na2 O1W 2.3404(18) .
Na2 O2W 2.3399(19) .
Na2 O3 2.4412(17) 1_455
Na2 Na1 3.4674(12) 1_455
Na2 Na1 3.6978(12) 2_566
Na2 Na1 3.9877(12) 2_666
O1W H1W 0.838(10) .
O1W H2W 0.838(10) .
O2W H3W 0.840(10) .
O2W H4W 0.843(10) .
O3W Na1 2.3864(18) 2_566
O3W H5W 0.838(10) .
O3W H6W 0.842(10) .
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
Na1 O1 C1 O2 -9.8(3) . . . .
Na1 O1 C1 C2 172.15(15) . . . .
O1 C1 C2 S1 -5.0(3) . . . .
O2 C1 C2 S1 176.78(16) . . . .
C3 S1 C2 C1 177.58(15) . . . .
C4 N1 C3 S2 -177.62(17) . . . .
C5 N1 C3 S2 3.8(3) . . . .
C4 N1 C3 S1 3.5(3) . . . .
C5 N1 C3 S1 -175.05(16) . . . .
C2 S1 C3 N1 -176.45(17) . . . .
C2 S1 C3 S2 4.66(17) . . . .
C3 N1 C5 C6 76.5(3) . . . .
C4 N1 C5 C6 -102.1(2) . . . .
N1 C5 C6 C7 60.2(3) . . . .
C5 C6 C7 C8 68.2(3) . . . .
Na1 O3 C9 O4 99.5(3) . . . .
Na2 O3 C9 O4 -100.4(2) 1_655 . . .
Na1 O3 C9 O4 -2.5(2) 2_666 . . .
Na1 O3 C9 C10 -79.5(3) . . . .
Na2 O3 C9 C10 80.6(2) 1_655 . . .
Na1 O3 C9 C10 178.58(16) 2_666 . . .
Na1 O3 C9 Na1 102.0(3) . . . 2_666
Na2 O3 C9 Na1 -97.94(11) 1_655 . . 2_666
Na2 O4 C9 O3 122.1(2) . . . .
Na1 O4 C9 O3 -92.6(2) 1_455 . . .
Na1 O4 C9 O3 2.5(2) 2_666 . . .
Na2 O4 C9 C10 -59.0(3) . . . .
Na1 O4 C9 C10 86.2(2) 1_455 . . .
Na1 O4 C9 C10 -178.62(17) 2_666 . . .
Na2 O4 C9 Na1 119.57(18) . . . 2_666
Na1 O4 C9 Na1 -95.13(13) 1_455 . . 2_666
O3 C9 C10 S3 -148.67(16) . . . .
O4 C9 C10 S3 32.4(2) . . . .
C11 S3 C10 C9 174.96(15) . . . .
Na2 S3 C10 C9 -7.25(15) . . . .
C12 N2 C11 S4 -176.18(17) . . . .
C13 N2 C11 S4 0.5(3) . . . .
C12 N2 C11 S3 4.0(3) . . . .
C13 N2 C11 S3 -179.34(16) . . . .
C10 S3 C11 N2 -177.96(16) . . . .
Na2 S3 C11 N2 7.5(3) . . . .
C10 S3 C11 S4 2.23(17) . . . .
Na2 S3 C11 S4 -172.27(8) . . . .
C11 N2 C13 C14 -95.9(3) . . . .
C12 N2 C13 C14 81.0(2) . . . .
N2 C13 C14 C15 -172.0(2) . . . .
C13 C14 C15 C16 -175.6(2) . . . .
