#------------------------------------------------------------------------------
#$Date: 2025-01-31 04:49:49 +0200 (Fri, 31 Jan 2025) $
#$Revision: 297543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023368
loop_
_publ_author_name
'Brydson, Rowan K. H.'
'Gray, Morven L.'
'Kennedy, Alan R.'
'O'Hara, Benjamin C.'
'Reid, Michael W.'
'Ugbolue, Ifeka'
_publ_section_title
;
 On the deprotonation of chlorothiazide
;
_journal_coeditor_code           QF3065
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              102
_journal_page_last               108
_journal_paper_doi               10.1107/S2053229625000701
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Na (C7 H5 Cl N3 O4 S2) (H2 O1)2], 0.5H2 O1'
_chemical_formula_moiety         'C7 H5 Cl N3 Na O4 S2, 2.5(H2 O1)'
_chemical_formula_sum            'C7 H10 Cl N3 Na O6.5 S2'
_chemical_formula_weight         362.74
_chemical_name_systematic
'Poly[[\m-aqua-aqua(\m~3~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)sodium] hemihydrate]'
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                83.013(6)
_cell_angle_beta                 74.055(6)
_cell_angle_gamma                70.189(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3728(7)
_cell_length_b                   9.0819(8)
_cell_length_c                   9.6533(6)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1410
_cell_measurement_theta_min      4.5690
_cell_volume                     663.70(10)
_computing_cell_refinement
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXL in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10937
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.879
_diffrn_reflns_theta_min         5.801
_diffrn_source                   'microsource tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       'slab cut from mass'
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0419
_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/[\s^2^(Fo^2^)+(0.0768P)^2^+0.9303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                2427
_reflns_number_total             2522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3065.cif
_cod_data_source_block           NaCTZ
_cod_original_formula_sum        'C7 H10 Cl N3 Na O6.50 S2'
_cod_database_code               2023368
_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_hkl_file
;
   0   0  -2 2044.21 64.3615   8
   0   0  -3 67714.7 1332.21   8
   0   0  -3 70728.2 1332.99   7
   0   0  -3 70383.7 1310.29  10
   0   0   3 66279.5 1313.71  66
   0   0   3 64681.7 1310.36  62
   0   0  -4 9381.31 227.392   7
   0   0  -4 8935.56 228.483   8
   0   0   4 8649.92 197.662  62
   0   0   4 9002.83 203.830  66
   0   0  -4 9036.11 235.498  14
   0   0  -4 8990.33 235.112  12
   0   0   5 1859.71 73.8002  66
   0   0   5 1726.93 66.0734  62
   0   0  -6 24.5289 20.2198  47
   0   0  -6 20.5701 19.2414  48
   0   0  -6 7.96761 30.4720   7
   0   0  -6 12.6651 29.6671   8
   0   0   6 30.2852 20.1975  66
   0   0  -6 27.7571 18.5107  59
   0   0  -7 9.50080 18.2071  50
   0   0  -7 11.2030 21.0132  48
   0   0  -7 8.48333 22.0535  47
   0   0   7 8.50656 18.2279  66
   0   0  -7 5.02018 77.5617  41
   0   0  -7-10.3359 81.2541  42
   0   0  -7-4.54614 26.0644  36
   0   0  -8 2042.03 90.2941  36
   0   0  -8 2009.03 79.1481  50
   0   0  -8 2044.06 82.6584  48
   0   0  -8 2173.66 85.1248  47
   0   0  -9 1211.57 69.3944  36
   0   0 -10 7833.44 200.554  36
   0   0 -11-3.07902 18.2019  36
   0   1 -11 7848.34 180.641  36
   0   1 -10 1126.57 59.3229  36
   0   1  -9 207.775 29.7887  50
   0   1  -9 172.733 35.9567  36
   0   1  -8 27334.7 610.097  36
   0   1  -8 29866.7 603.178  50
   0   1  -7 898.965 57.4006  36
   0  -1   7 1033.86 65.6634  66
   0   1  -7 992.156 54.8134  59
   0   1  -7 981.088 53.3009  50
   0   1  -6 8444.33 215.117  33
   0   1  -6 8271.15 214.317  32
   0   1  -6 8660.61 207.963  59
   0   1  -5 1873.38 97.8276  14
   0   1  -5 2057.24 103.723  12
   0   1  -5 1780.88 75.4635  15
   0  -1   5 1812.07 76.3469  66
   0  -1   5 1913.37 73.5853  62
   0   1  -4 5898.46 175.641  12
   0   1  -4 5582.38 147.108  15
   0   1  -4 5283.44 167.941  14
   0   1  -4 5982.70 151.235  10
   0  -1   4 5856.04 149.528  66
   0  -1   4 5175.14 141.506  62
   0   1  -3 325.185 32.3256   7
   0   1  -3 389.799 28.4367  10
   0   1  -3 328.154 25.8326  15
   0   1  -3 352.527 39.3831  14
   0   1  -3 299.003 40.9383  12
   0  -1   3 266.043 26.4692  66
   0  -1   3 286.968 25.3389  62
   0  -1   3 260.193 21.9728  67
   0  -1   2 8.71417 6.93321   1
   0   1  -2-0.96822 9.39446  19
   0   1  -2-5.23934 9.42614  20
   0  -1   1 400.768 19.7720  67
   0  -1  -1 81.0919 12.3925  13
   0  -1  -1 63.5272 9.84046  16
   0  -1  -1 67.8168 13.7977  11
   0  -1  -1 119.489 15.7222  17
   0  -1  -1 43.6975 11.3055   7
   0  -1  -1 81.0760 11.6709   1
   0  -1  -1 113.068 19.0297   8
   0  -1  -2 1278.31 43.9265  11
   0  -1  -2 1196.59 41.7899  13
   0  -1  -2 1342.23 57.5454   8
   0  -1  -3 59.6107 32.1188  12
   0  -1  -3 77.0255 33.6923  14
   0  -1  -3 39.6231 17.2208   9
   0  -1  -3 53.8090 24.6097   7
   0  -1  -3 61.4025 28.3389   8
   0  -1  -4 1562.81 80.8894   8
   0  -1  -5 3895.53 151.011   8
   0  -1  -6 2265.48 76.0005  47
   0  -1  -6 2313.75 76.2509  48
   0  -1  -6 1587.99 72.5228  44
   0  -1  -6 1617.79 72.0624  43
   0  -1  -6 2384.43 118.170   8
   0  -1  -7 1354.57 63.4523  47
   0  -1  -7 1318.95 62.3520  48
   0  -1  -7 1242.56 94.7695   8
   0  -1  -7 1399.85 80.4075  42
   0  -1  -7 1266.25 66.8596  38
   0  -1  -7 1188.47 68.9099  37
   0  -1  -7 1330.59 67.4515  36
   0  -1  -7 1271.72 66.3017  23
   0  -1  -8 10870.3 266.805  38
   0  -1  -8 10338.2 264.807  36
   0  -1  -8 10783.5 260.087  47
   0  -1  -8 10014.3 256.438  48
   0  -1  -8 10830.5 266.832  23
   0  -1  -9 5141.16 157.533  36
   0  -1  -9 5157.49 152.937  47
   0  -1  -9 5386.49 154.396  48
   0  -1 -10 3853.46 116.322  36
   0  -1 -10 3644.95 111.329  48
   0  -1 -11 4063.11 107.352  36
   0   2 -10 0.84565 22.7110  36
   0   2 -10 5.28198 17.4101  50
   0   2  -9 6913.26 181.748  50
   0   2  -9 6994.59 188.239  36
   0   2  -8 1204.02 61.9120  50
   0   2  -8 1205.55 66.3819  36
   0   2  -7 855.150 51.4156  50
   0   2  -7 773.120 52.8101  36
   0   2  -7 772.239 51.6442  59
   0  -2   7 765.421 59.6913  66
   0  -2   6 41.0817 21.1194  62
   0  -2   6 31.5060 22.3096  66
   0   2  -6 30.9807 20.9299  15
   0   2  -6 19.3731 23.3406  33
   0   2  -6 24.6023 22.7828  32
   0   2  -6 8.96656 21.2701  59
   0   2  -5 15226.3 350.820  15
   0  -2   5 14560.0 343.993  66
   0  -2   5 14963.9 338.851  62
   0   2  -4 2801.45 116.436  12
   0   2  -4 2950.14 99.8516  15
   0   2  -4 2872.29 114.020  14
   0   2  -4 2926.84 102.213  10
   0  -2   4 2744.33 90.4416  67
   0  -2   4 3004.09 97.2135  62
   0   2  -3 17867.9 388.510  15
   0   2  -3 18320.2 392.050  10
   0  -2   3 18119.4 382.531  62
   0  -2   3 18306.0 381.973  67
   0  -2   2 12.5027 15.9753  66
   0  -2   2 13.4203 14.9556  62
   0  -2   2 14.6843 17.2003  67
   0   2  -2 16.4134 19.9218  64
   0   2  -2 13.9226 19.2065  18
   0  -2   2 12.2042 10.6381   1
   0   2  -2 3.38924 17.2031  10
   0   2  -1 14179.7 280.575  63
   0  -2   1 14312.6 282.606  62
   0   2  -1 13818.7 289.910  10
   0   2   0 48013.0 945.602  18
   0  -2   0 47866.8 950.861  17
   0  -2   0 48377.6 929.041  66
   0  -2   0 45153.3 934.129  62
   0  -2  -1 58351.8 1192.72  16
   0  -2  -1 59986.5 1198.42  11
   0  -2  -1 61823.3 1206.15  17
   0  -2  -2 44512.0 906.753   7
   0  -2  -2 44104.8 921.794   8
   0  -2  -3 38967.0 750.933  11
   0  -2  -3 41127.8 779.908   8
   0  -2  -4 2090.92 98.0238   8
   0  -2  -5 200.731 43.5130   8
   0  -2  -5 141.809 38.5865   7
   0  -2  -6 6267.02 159.671  52
   0  -2  -6 6288.06 159.746  54
   0  -2  -6 4940.49 152.635  23
   0  -2  -6 6305.02 151.875  47
   0  -2  -6 5728.72 154.504  44
   0  -2  -6 6189.11 157.753  43
   0  -2  -6 6452.96 152.760  48
   0  -2  -6 5091.04 153.125  38
   0  -2  -6 6796.34 154.803  42
   0  -2  -6 6470.23 153.802  41
   0  -2  -6 6005.17 163.305  37
   0  -2  -6 6648.46 217.078   8
   0  -2  -7 199.323 33.0291  54
   0  -2  -7 229.906 35.3868  52
   0  -2  -7 160.402 42.2440  26
   0  -2  -7 246.938 37.8263  23
   0  -2  -7 166.869 31.4897  41
   0  -2  -7 183.802 42.9521  37
   0  -2  -7 185.059 35.9216  43
   0  -2  -7 201.071 33.9189  42
   0  -2  -7 176.504 35.8406  38
   0  -2  -7 204.848 33.3764  36
   0  -2  -7 148.630 43.3335  30
   0  -2  -7 214.028 32.0625  47
   0  -2  -7 212.102 32.7743  48
   0  -2  -7 197.771 36.6148  44
   0  -2  -8 6541.00 188.754  42
   0  -2  -8 5905.99 173.021  36
   0  -2  -8 5845.73 182.311  37
   0  -2  -8 6050.12 182.244  41
   0  -2  -8 6210.02 180.238  23
   0  -2  -8 5819.84 170.456  47
   0  -2  -8 5904.05 170.053  48
   0  -2  -9 245.558 38.0788  23
   0  -2  -9 240.954 38.9381  38
   0  -2  -9 178.730 42.1994  37
   0  -2  -9 169.909 35.1143  36
   0  -2  -9 241.989 36.1081  48
   0  -2  -9 208.577 35.1040  47
   0  -2 -10 129.773 28.5944  23
   0  -2 -10 203.900 29.4638  48
   0  -2 -10 148.542 27.8316  47
   0  -2 -10 192.260 29.7241  36
   0  -2 -10 170.064 30.4985  38
   0  -2 -10 142.040 34.3412  37
   0  -2 -11 1268.99 47.4306  48
   0  -2 -11 1255.09 46.8039  47
   0   3 -10 2620.89 80.4247  50
   0   3 -10 2552.46 75.1207  53
   0   3  -9 1232.75 58.7645  50
   0   3  -8 1831.85 77.0885  50
   0   3  -7 6512.25 180.909  59
   0  -3   7 7039.91 212.308  66
   0   3  -7 7006.31 180.480  50
   0   3  -6 362.127 43.9078  15
   0   3  -6 323.762 34.3324  59
   0  -3   6 295.193 36.8505  62
   0  -3   6 315.094 40.9079  66
   0   3  -5 7131.05 214.650  10
   0   3  -5 7449.21 212.441  15
   0  -3   5 7600.46 199.866  67
   0  -3   5 7284.05 201.046  62
   0   3  -5 7025.18 181.340  59
   0   3  -4 13274.0 331.703  15
   0   3  -4 14764.1 343.659  10
   0  -3   4 14468.1 324.800  67
   0   3  -4 15580.0 345.410  64
   0  -3   4 13248.5 321.566  62
   0   3  -3 6122.83 181.292  18
   0   3  -3 6529.21 176.773  15
   0   3  -3 6926.71 184.143  10
   0  -3   3 6769.94 169.485  66
   0  -3   3 6197.81 168.269  62
   0  -3   3 6868.16 173.057  67
   0   3  -3 6934.64 182.054  64
   0  -3   2 9955.07 224.962  67
   0  -3   2 9912.31 219.908  62
   0   3  -2 8931.40 235.089  64
   0   3  -2 9575.71 236.804  18
   0   3  -2 9893.05 231.501  10
   0  -3   2 9248.99 213.701   1
   0  -3   1 21597.2 425.804  67
   0  -3   1 20770.7 419.184  62
   0   3  -1 19021.7 437.554  64
   0  -3   1 19388.0 410.447  66
   0   3  -1 21117.6 438.469  18
   0   3  -1 18895.0 426.542  10
   0  -3   1 22589.1 427.407   1
   0   3   0 21136.4 407.809  18
   0  -3   0 19985.7 403.155   1
   0   3   1 21.6751 16.9438  64
   0  -3  -1 22.3477 18.5926   1
   0  -3  -1 36.5632 18.4302  11
   0   3   1 33.7183 17.9851  18
   0  -3  -1 29.3694 18.2762  13
   0  -3  -1 9.76556 20.2905  17
   0  -3  -1 22.0588 18.2498  16
   0  -3  -2 20265.8 437.573   1
   0  -3  -2 21138.2 443.129  11
   0  -3  -2 20206.2 438.165  13
   0  -3  -3 10814.1 258.274  13
   0  -3  -3 10387.1 259.710  11
   0  -3  -5 2743.22 94.2908  54
   0  -3  -5 2785.46 94.4116  52
   0  -3  -6 925.886 51.4563  48
   0  -3  -6 830.551 54.5846  43
   0  -3  -6 846.647 55.4799  44
   0  -3  -6 914.545 51.5391  47
   0  -3  -6 836.832 54.2470  23
   0  -3  -6 865.866 50.8032  42
   0  -3  -6 868.492 50.6897  41
   0  -3  -6 791.638 59.9704  37
   0  -3  -6 829.912 53.9787  38
   0  -3  -6 923.556 56.5349  54
   0  -3  -6 838.021 54.1371  52
   0  -3  -7 15552.0 360.480  52
   0  -3  -7 15072.9 358.129  54
   0  -3  -7 13631.1 359.508  26
   0  -3  -7 14419.3 353.686  23
   0  -3  -7 16291.9 352.319  48
   0  -3  -7 16222.1 362.856  44
   0  -3  -7 16031.6 351.965  47
   0  -3  -7 16073.8 360.804  43
   0  -3  -7 15508.8 349.359  41
   0  -3  -7 15287.2 366.459  37
   0  -3  -7 16150.7 350.689  42
   0  -3  -7 14255.7 352.667  38
   0  -3  -7 13730.0 358.998  30
   0  -3  -8 300.625 41.1978  54
   0  -3  -8 282.432 39.3011  52
   0  -3  -8 259.077 48.3590  26
   0  -3  -8 330.584 43.0638  23
   0  -3  -8 273.606 42.3549  43
   0  -3  -8 318.677 42.6705  44
   0  -3  -8 275.428 37.9089  48
   0  -3  -8 307.482 38.8856  47
   0  -3  -8 285.112 42.1667  42
   0  -3  -8 279.326 41.6330  38
   0  -3  -8 268.793 50.2304  37
   0  -3  -8 334.698 42.5942  41
   0  -3  -8 239.024 48.3109  30
   0  -3  -9 2545.34 94.4284  47
   0  -3  -9 2440.21 93.6225  48
   0  -3  -9 2461.95 96.7150  23
   0  -3  -9 2493.80 105.076  37
   0  -3  -9 2475.51 97.2076  38
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  -8  -5  -6 2208.85 94.7311  54
  -8  -5  -7 319.572 39.3074  54
   8   5   7 321.802 33.6682  56
  -8  -5  -7 280.828 37.6593  52
  -8  -5  -8 206.483 30.4303  54
   8   5   8 118.880 23.7305  56
  -8  -5  -8 155.099 27.8428  52
  -8  -5  -9 2232.46 71.5829  52
  -8  -5  -9 2241.93 71.4865  54
   8   6  -3 56.4281 28.5472  37
   8   6  -3 17.7430 19.0042  60
   8   6  -3 41.0773 19.9926  58
   8   6  -3 41.6265 18.9111  55
   8   6  -2 9689.37 217.532  60
   8   6  -2 9614.72 216.916  55
   8   6  -2 9083.85 227.415  57
   8   6  -1-4.85882 24.9870  57
  -8  -6   0 2848.45 104.066  40
  -8  -6   0 3613.30 111.284  39
  -8  -6  -1 6997.86 185.431  40
  -8  -6  -1 6493.75 181.971  39
   8   6   1 6739.02 180.498   6
   8   6   1 6775.78 180.272   5
  -8  -6  -1 7220.41 179.958   4
  -8  -6  -2 2.19006 27.0852  40
  -8  -6  -2 8.68716 26.1428  39
   8   6   2 7.12717 26.6439   6
  -8  -6  -2 16.8077 26.6341   4
   8   6   2 7.01892 27.4452   5
  -8  -6  -3 2040.91 88.5895  40
  -8  -6  -3 2105.06 88.5598  39
   8   6   3 2600.83 91.0869   6
   8   6   3 2599.43 90.8566   5
  -8  -6  -3 2345.17 87.3713   4
  -8  -6  -4 2603.40 95.2996  40
  -8  -6  -4 2322.51 92.1595  39
   8   6   4 2542.02 87.4036   6
   8   6   4 2626.46 87.5278   5
  -8  -6  -4 2420.81 88.2642   4
  -8  -6  -5 505.739 41.3522  40
  -8  -6  -5 479.338 40.9755  39
  -8  -6  -5 486.505 38.9518   4
   8   6   5 469.573 44.5392  56
   8   6   6 1602.03 67.7708  56
  -8  -6  -7 1457.58 65.1553  54
  -8  -6  -7 1347.98 62.7592  52
  -8  -6  -8 33.7723 18.9268  52
   8   6   8 21.9704 18.3123  56
  -8  -6  -8 20.1653 18.9697  54
   8   7  -1 3856.67 109.393  33
   8   7  -1 3682.99 107.995  32
   8   7  -1 3673.83 116.347  57
   8   7   0 462.571 36.6374  33
   8   7   0 469.506 35.6439  32
   8   7   0 401.413 38.3913  57
   8   7   1 311.324 33.6072  33
   8   7   1 248.998 31.2485  32
  -8  -7  -1 258.250 31.7552   4
   8   7   1 293.716 35.2325   6
   8   7   1 258.840 34.7991   5
  -8  -7  -1 247.833 33.0924  40
  -8  -7  -1 267.123 33.9937  39
   8   7   2 49.2902 24.6857  32
   8   7   2 42.5174 25.0408  33
   8   7   2 10.4261 27.8160   6
  -8  -7  -2 43.8697 26.6533   4
   8   7   2 18.6657 26.9421   5
  -8  -7  -2 34.5814 26.0329  40
  -8  -7  -2 35.7366 25.0852  39
   8   7   3 383.579 37.1992  33
   8   7   3 363.604 36.4080  32
  -8  -7  -3 354.270 36.3922   4
   8   7   3 402.677 37.8652   6
   8   7   3 415.882 38.4902   5
  -8  -7  -3 330.767 38.8311  40
  -8  -7  -3 345.529 38.1780  39
   8   7   4 466.782 40.0750  33
   8   7   4 513.683 40.0673  32
  -8  -7  -4 510.806 43.5695  40
  -8  -7  -4 508.447 42.6449  39
  -8  -7  -4 588.413 41.7336   4
   8   7   4 521.841 38.4353   6
   8   7   4 518.562 37.9933   5
   8   7   5 2301.66 84.7987  33
   8   7   5 2249.88 83.4519  32
  -8  -7  -5 2559.97 89.3405  40
  -8  -7  -5 2477.01 88.6611  39
  -8  -7  -5 2433.80 81.3821   4
   8   7   5 2739.27 89.9608  56
   8   7   6 11778.1 262.970  32
   8   7   6 12251.5 263.289  56
   8   7   7 22.1396 15.7662  32
   8   7   7 13.0233 15.8986  33
   8   7   7 27.2801 20.3598  56
   8   7   8 5.11105 11.9891  32
   8   7   8 14.6126 12.2120  33
   8   7   8 16.1481 14.1477  56
   8   8  -1 52.0723 17.5945  32
   8   8  -1 24.4991 17.6382  33
   8   8  -1 5.66723 18.2271  57
   8   8   0 1618.53 62.2151  33
   8   8   0 1561.90 60.3563  32
   8   8   1 20.3320 19.3635  32
   8   8   1-3.83667 19.4732  33
   8   8   1 14.1141 21.8766   6
  -8  -8  -1-4.00037 20.8603   4
   8   8   1 6.58065 21.4262   5
  -8  -8  -1 15.3099 19.8112  40
  -8  -8  -1 15.4413 19.6258  39
   8   8   2 2286.57 79.6437  33
   8   8   2 2197.88 78.6774  32
   8   8   2 2431.89 81.5568   6
  -8  -8  -2 2056.41 75.7792   4
   8   8   2 2378.34 80.9275   5
  -8  -8  -2 2293.21 81.4028  40
  -8  -8  -2 2135.02 79.9036  39
   8   8   3 3747.97 112.344  33
   8   8   3 3582.76 110.928  32
   8   8   3 3896.95 111.215   6
  -8  -8  -3 3796.22 109.597   4
   8   8   3 4167.01 112.803   5
  -8  -8  -3 3907.66 116.343  40
  -8  -8  -3 3871.50 116.486  39
   8   8   4 7188.22 173.113  33
   8   8   4 7096.03 171.905  32
  -8  -8  -4 6275.76 170.832  40
  -8  -8  -4 6306.21 171.462  39
   8   8   4 6776.12 163.745   6
  -8  -8  -4 6940.68 166.489   4
   8   8   4 6937.78 163.939   5
   8   8   5 1400.43 56.5906  33
   8   8   5 1401.68 56.5290  32
   8   8   5 1373.44 56.1324  56
  -8  -8  -6 252.744 25.2754  40
   8   8   6 289.564 26.3388  33
   8   8   6 337.564 26.8753  32
   8   8   6 254.239 26.7570  56
   8   8   7 2893.49 78.5269  33
   8   9   0 47.8489 15.9344  32
   8   9   0 39.7462 15.5215  33
   8   9   1 107.512 18.8860  32
   8   9   1 110.589 19.4063  33
   8   9   2 378.506 28.4059   6
  -8  -9  -2 293.008 25.6002   4
   8   9   2 387.235 28.6831   5
   8   9   2 389.939 29.1845  33
   8   9   2 382.025 28.3946  32
   8   9   3 45.8774 17.5297  32
   8   9   3 47.2354 17.8107  33
   8   9   3 37.3132 17.5983   6
  -8  -9  -3 29.1148 18.2347   4
   8   9   3 37.7709 17.4048   5
  -8  -9  -3 28.4004 16.8582  40
  -8  -9  -3 27.5692 16.9972  39
   8   9   4 2257.00 69.2843  33
   8   9   4 2298.85 69.3501  32
   8   9   4 1776.17 59.5083   6
  -8  -9  -4 2150.90 64.2552   4
   8   9   4 1922.14 60.5575   5
  -8  -9  -4 2356.60 70.1624  40
  -8  -9  -4 2088.76 67.9844  39
  -8  -9  -5 54.1055 16.4907  39
  -8  -9  -5 47.7631 17.1419  40
   8   9   5 76.9549 16.6750  33
   8   9   5 103.682 17.2192  32
  -9   1  -1 46.5685 15.4471  59
  -9   1  -1 78.3836 19.0401   4
  -9   1  -2 3607.59 95.7087   4
  -9   1  -2 3070.38 89.0449  59
  -9   1  -3 2254.80 69.6923   4
  -9   1  -3 1915.44 64.3032  59
  -9   1  -4 997.184 41.5264   4
  -9   1  -4 907.300 39.7884  59
  -9   0   0 1726.49 59.9237  59
  -9   0  -1 4741.22 123.109   4
  -9   0  -1 4334.89 117.484  59
  -9   0  -2 374.910 34.9662   4
  -9   0  -2 344.944 29.3104  59
  -9   0  -3 2807.04 87.6514   4
  -9   0  -3 2596.97 82.9328  59
  -9   0  -4 40.3977 18.5451  59
  -9   0  -4 67.1766 21.8474   4
  -9   0  -5 127.368 19.7729  59
  -9   0  -6 78.2409 25.1263  23
   9   0   6 142.473 19.7441  56
  -9   0  -6 121.760 17.5843  59
  -9  -1   1 1290.08 50.3604  59
  -9  -1   0 1989.45 69.4584  59
  -9  -1  -1 476.102 34.8569  59
  -9  -1  -1 584.600 41.2436   4
  -9  -1  -2 1608.70 63.4513  59
  -9  -1  -2 1883.45 72.3934   4
  -9  -1  -3 14295.2 318.299  59
  -9  -1  -3 15262.4 325.480   4
  -9  -1  -4 1554.21 60.1000  59
  -9  -1  -4 1544.40 62.6409   4
   9   1   6 550.046 32.6748  56
  -9  -1  -6 374.461 32.3268  52
   9   1   7 2233.89 64.9785  56
  -9  -2   2 14.4451 16.9402  40
  -9  -2   2 17.8794 15.9589  39
  -9  -2   2 1.52042 14.3417  59
   9   2  -2 3.34176 18.1054  58
  -9  -2   0 192.578 25.1467  59
  -9  -2  -1 3730.99 97.3176  59
   9   2   1 2051.32 82.8654   5
  -9  -2  -1 3825.58 103.490   4
  -9  -2  -1 3208.29 97.1225  40
  -9  -2  -1 2549.51 90.2869  39
  -9  -2  -2 1406.26 57.8732  59
   9   2   2 1309.01 59.9236   5
  -9  -2  -2 1459.35 65.1767   4
   9   2   2 1402.72 61.7001   6
  -9  -2  -3 190.704 30.9749   4
   9   2   3 231.948 29.6239   5
   9   2   3 258.400 30.2059   6
  -9  -2  -4 4451.83 127.582   4
   9   2   4 4544.81 125.299   6
  -9  -2  -6 10.1243 27.3490  38
   9   2   6 125.078 24.5120  56
  -9  -2  -6 93.6958 26.7422  54
  -9  -2  -6 122.534 25.7762  52
  -9  -2  -6-1.09096 29.3778  23
  -9  -2  -7 106.340 29.7924  38
   9   2   7 320.017 26.1450  56
  -9  -2  -7 202.239 26.5091  52
  -9  -2  -7 243.109 27.9817  54
  -9  -2  -7 208.423 32.7863  23
  -9  -2  -8 4.13992 17.0474  38
  -9  -2  -8 19.0820 18.0958  23
  -9  -3   2 112.873 22.6344  40
  -9  -3   2 160.865 23.0603  39
   9   3  -1 108.973 24.6016  58
  -9  -3   1 93.8495 24.6676  40
  -9  -3   1 107.270 24.1414  39
   9   3   1 1840.62 74.3654   5
   9   3   1 1965.24 76.1149   6
  -9  -3  -1 2588.59 86.9149  40
  -9  -3  -1 2383.40 83.7656  39
   9   3   2 1206.72 56.3637   5
  -9  -3  -2 1361.27 61.8670   4
   9   3   2 1210.67 56.8660   6
  -9  -3  -2 946.452 52.5436  40
  -9  -3  -2 903.105 50.8767  39
   9   3   3 3404.28 104.335   5
  -9  -3  -3 3553.13 108.701   4
   9   3   3 3605.38 106.564   6
   9   3   4 3550.73 102.414   5
  -9  -3  -4 3505.60 105.482   4
   9   3   4 3560.54 103.164   6
  -9  -3  -5 958.781 58.3549  54
  -9  -3  -5 861.595 55.5493  52
  -9  -3  -5 865.830 44.9612   4
  -9  -3  -6 144.312 34.9377  38
   9   3   6 336.992 31.9175  56
  -9  -3  -6 392.273 38.9543  54
  -9  -3  -6 412.541 38.8302  52
  -9  -3  -6 111.651 35.2302  23
  -9  -3  -7 2084.35 75.8886  52
   9   3   7 1989.13 65.2099  56
  -9  -3  -7 2054.68 76.2237  54
  -9  -3  -8 163.868 23.9504  38
   9   3   8 114.119 16.9717  56
  -9  -3  -8 155.113 24.7462  23
   9   4  -2 691.398 37.9048  58
  -9  -4   1 1600.08 65.1996  40
  -9  -4   1 1804.45 66.2526  39
  -9  -4   0 10.9781 21.7845  40
  -9  -4   0 4.14714 21.2233  39
   9   4   1 113.991 25.7461   6
  -9  -4  -1 140.716 27.6028   4
   9   4   1 126.447 25.6010   5
  -9  -4  -1 143.680 28.1598  40
  -9  -4  -1 131.494 27.1780  39
   9   4   2 202.875 29.9071   6
   9   4   2 259.498 30.8675   5
  -9  -4  -2 247.719 32.2828   4
  -9  -4  -2 196.295 30.3491  40
  -9  -4  -2 222.459 30.8898  39
   9   4   3 17.1035 23.3758   6
  -9  -4  -3 26.1441 24.2717   4
   9   4   3 43.5804 23.8465   5
  -9  -4  -3 12.7869 22.3121  40
  -9  -4  -3 27.8995 21.5310  39
   9   4   4 352.203 30.7510   6
   9   4   4 357.399 31.0120   5
  -9  -4  -4 401.569 35.6284   4
  -9  -4  -4 296.130 39.3991  54
  -9  -4  -4 339.450 39.1343  52
  -9  -4  -5 661.286 39.4715   4
  -9  -4  -5 791.361 52.7195  54
  -9  -4  -5 743.179 52.4770  52
   9   4   6 2171.16 73.4933  56
  -9  -4  -6 2250.09 85.7441  52
  -9  -4  -6 2110.00 84.0944  54
  -9  -4  -7 1228.40 58.9230  54
   9   4   7 1224.08 48.9435  56
  -9  -4  -7 1260.36 57.8111  52
  -9  -4  -8 1904.40 64.0170  54
  -9  -4  -8 1654.46 61.1816  52
   9   5  -2 8.73878 25.2041  37
  -9  -5   1 1239.24 54.2837  40
   9   5  -1 1301.32 66.4749  37
  -9  -5   0 2711.20 93.6587  40
  -9  -5   0 3048.49 95.5811  39
   9   5   1 5288.55 151.715   6
   9   5   1 5380.04 151.699   5
  -9  -5  -1 7415.00 162.432   4
  -9  -5  -1 7720.80 172.262  40
   9   5   2 159.031 28.3140   6
  -9  -5  -2 135.759 28.2233   4
   9   5   2 151.244 28.3977   5
  -9  -5  -2 123.146 27.4712  40
  -9  -5  -2 143.949 27.3982  39
   9   5   3 600.889 40.2674   6
   9   5   3 621.161 40.6815   5
  -9  -5  -3 585.991 40.7888   4
  -9  -5  -3 503.960 39.8204  40
  -9  -5  -3 521.596 39.1194  39
   9   5   4 16198.8 308.751   6
   9   5   4 15926.1 307.720   5
  -9  -5  -4 15477.5 310.671   4
  -9  -5  -5 1396.35 55.6781   4
  -9  -5  -6 2131.68 80.4557  54
   9   5   6 1955.06 69.0753  56
  -9  -5  -6 2099.60 79.2899  52
  -9  -5  -7 255.504 28.7901  54
   9   5   7 253.955 25.8688  56
  -9  -5  -7 249.413 27.8224  52
   9   6  -1-0.80687 25.7104  37
  -9  -6   0 328.819 30.2093  39
   9   6   1 1731.12 66.0736   6
   9   6   1 1727.87 65.6541   5
  -9  -6  -1 2134.02 75.2110  40
  -9  -6  -1 1994.67 73.0324  39
   9   6   2 806.572 44.8484   6
   9   6   2 802.665 45.1539   5
  -9  -6  -2 807.488 44.8693   4
  -9  -6  -2 770.693 45.7652  39
   9   6   3 1764.50 65.7070   6
   9   6   3 1846.35 66.1347   5
  -9  -6  -3 1642.56 64.2301   4
  -9  -6  -4 764.612 41.5484   4
   9   6   4 720.729 39.4527   6
   9   6   4 699.965 38.7768   5
  -9  -6  -4 687.485 43.5407  40
  -9  -6  -4 624.819 41.5169  39
  -9  -6  -5 49.9515 20.3606   4
   9   6   6 164.724 25.1106  56
   9   6   7 2211.92 64.8240  56
   9   7   1 1706.95 60.4396   6
   9   7   1 1682.65 60.0113   5
   9   7   2 220.827 25.9694   6
  -9  -7  -2 212.194 26.2547   4
   9   7   2 246.858 26.8580   5
  -9  -7  -2 260.475 28.1893  40
  -9  -7  -2 256.147 27.8002  39
   9   7   3 222.126 25.6521   6
  -9  -7  -3 225.946 26.7388   4
   9   7   3 226.555 25.3429   5
  -9  -7  -3 175.433 26.6641  40
  -9  -7  -3 159.668 25.8494  39
   9   7   4 100.164 19.7294   6
  -9  -7  -4 87.3327 21.2102   4
   9   7   4 89.1482 19.8127   5
  -9  -7  -4 106.188 23.1058  40
  -9  -7  -4 82.3865 21.7989  39
  -9  -7  -5 1904.12 63.3106  40
  -9  -7  -5 1709.76 61.7504  39
  -9  -8  -2 1719.20 55.1403   4
  -9  -8  -2 1628.83 57.0379  40
  -9  -8  -2 1604.63 56.5282  39
   9   8   3 4958.04 116.451   6
  -9  -8  -3 4833.45 116.831   4
   9   8   3 5021.76 116.332   5
  -9  -8  -3 4588.18 119.492  40
  -9  -8  -4 7837.40 172.725   4
  -9  -8  -4 7890.82 177.970  40
  -9  -8  -4 7715.70 177.480  39
  -9  -8  -5 619.686 30.8121  40
 -10  -2  -2 1809.46 58.2833   4
 -10  -2  -3 4556.45 112.884   4
 -10  -2  -4 671.873 32.2265   4
 -10  -3  -2 4200.65 106.520   4
 -10  -3  -3 2497.89 73.9245   4
 -10  -3  -4 73.3754 21.6302  54
 -10  -3  -4 115.565 22.8968  52
  10   4   2 357.852 26.9136   5
  10   4   2 363.265 26.8469   6
  10   4   3 1390.38 50.6603   5
  10   4   3 1487.09 51.9498   6
 -10  -4  -4 372.645 26.2478   4
 -10  -5  -1 324.705 25.8038  40
 -10  -5  -2 397.329 28.0699  40
 -10  -5  -2 409.744 26.8546  39
 -10  -5  -2 478.183 28.9076   4
 -10  -5  -3 22.4063 15.1720  40
 -10  -5  -3 19.4287 14.4386  39
  10   5   3 32.0156 15.2764   6
 -10  -5  -3 51.7842 17.0726   4
  10   5   3 22.9988 15.2480   5
  10   5   4 1453.08 50.0793   6
 -10  -5  -4 1790.77 54.5033   4
 -10  -6  -3 379.474 24.5149   4
   0   0   0    0.00    0.00   0
TITL Na_CTZ_smartGoodCell in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184   8.372754   9.081882   9.653345  83.0133  74.0548  70.1891
ZERR    2.00   0.000658   0.000757   0.000581   0.0060   0.0062   0.0074
LATT  1
SFAC C H N O Na S
UNIT 24.00 28.00 4.00 10.00 2.00 4.00
REM  CrysAlisPro recorded range (K): Min=99.2; max=100.6; aver:99.9
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              60863
_shelx_res_file
;
TITL
    shelx.res
    created by SHELXL-2018/3 at 12:38:48 on 30-Aug-2024
CELL  1.54184   8.3728   9.0819   9.6533   83.013   74.055   70.189
ZERR     2.00   0.0007   0.0008   0.0006    0.006    0.006    0.007
LATT   1
SFAC  NA   CL   S    O    N    C    H
UNIT  2 2 4 13 6 14 20
MERG   2
OMIT    -3.00 180.00
dfix .88 .01 h1n n3 h2n n3 h1w o1w h2w o1w h3w o2w h4w o2w
dfix 1.33 .02 h1w h2w h3w h4w
HTAB N3 O2W_$1
EQIV $1 -x, -y+1, -z+2
EQIV $2 x-1, y+1, z
HTAB N3 N1_$2
EQIV $6 x, y, z+1
HTAB O1W N2_$6
HTAB O1W O2_$1
EQIV $3 -x+1, -y+1, -z+2
HTAB O2W O1_$3
HTAB O2W O3W
EQIV $5 -x+2, -y, -z+2
HTAB O2W O3W_$5
EQIV $7 x+1, y, z
HTAB O3W O2_$7
EQIV $8 -x+1, -y+1, -z+1
HTAB O3W Cl1_$8
FMAP   2
PLAN   20
ACTA   140.00
BOND   $H
CONF
L.S.  12
TEMP  -173.00
WGHT    0.076800    0.930300
FVAR       3.57047
NA1   1    0.511932    0.314086    0.962617    11.00000    0.02136    0.01389 =
         0.02055    0.00169   -0.00829   -0.00580
CL1   2   -0.211213    1.006321    0.446601    11.00000    0.02382    0.01443 =
         0.02108    0.00433   -0.00960   -0.00428
S1    3    0.204615    0.416137    0.756726    11.00000    0.01973    0.01214 =
         0.01937    0.00090   -0.00956   -0.00209
S2    3   -0.332131    0.952123    0.802441    11.00000    0.01638    0.01147 =
         0.01768   -0.00063   -0.00424   -0.00297
O1    4    0.299719    0.463984    0.838810    11.00000    0.03004    0.01850 =
         0.03093   -0.00230   -0.01977   -0.00152
O2    4    0.081584    0.340901    0.845776    11.00000    0.02659    0.02220 =
         0.03153    0.01047   -0.00906   -0.00765
O3    4   -0.355271    0.862792    0.936957    11.00000    0.02041    0.01568 =
         0.01704    0.00190   -0.00341   -0.00367
O4    4   -0.298099    1.097508    0.801868    11.00000    0.02438    0.01408 =
         0.02447   -0.00259   -0.00266   -0.00739
O1W   4    0.322899    0.516162    1.134015    11.00000    0.02251    0.01811 =
         0.01783    0.00084   -0.00534   -0.00741
AFIX   2
H1W   7    0.309517    0.517068    1.226825    11.00000   -1.50000
H2W   7    0.214749    0.559176    1.127010    11.00000   -1.50000
AFIX   0
O2W   4    0.694332    0.224690    1.131273    11.00000    0.03528    0.02227 =
         0.04196    0.00903   -0.02135   -0.01442
AFIX   2
H3W   7    0.698525    0.309159    1.161484    11.00000   -1.50000
H4W   7    0.803696    0.179477    1.086536    11.00000   -1.50000
AFIX   0
O3W   4    1.003800    0.057001    0.940065    10.50000    0.04390    0.03354 =
         0.05338   -0.00191    0.00009   -0.01476
AFIX   3
H5W   7    1.029387    0.151659    0.908877    10.50000   -1.50000
H6W   7    1.055461    0.041235    0.843577    10.50000   -1.50000
AFIX   0
N1    5    0.338536    0.305462    0.632461    11.00000    0.02609    0.01421 =
         0.02391   -0.00083   -0.00879   -0.00082
N2    5    0.275419    0.486081    0.431203    11.00000    0.02488    0.02068 =
         0.01936   -0.00282   -0.00486   -0.00285
N3    5   -0.495354    0.983225    0.737155    11.00000    0.01848    0.01710 =
         0.02781    0.00418   -0.00921   -0.00426
C1    6    0.359113    0.355175    0.492769    11.00000    0.02275    0.02224 =
         0.02661   -0.00499   -0.00641   -0.00193
AFIX  43
H1    7    0.449735    0.283357    0.427239    11.00000   -1.20000
AFIX   0
C2    6    0.140347    0.596225    0.518111    11.00000    0.01797    0.01594 =
         0.01910   -0.00258   -0.00548   -0.00474
C3    6    0.090234    0.581139    0.669285    11.00000    0.01683    0.01307 =
         0.01761    0.00061   -0.00698   -0.00344
C4    6   -0.051591    0.692673    0.751741    11.00000    0.01782    0.01617 =
         0.01626    0.00072   -0.00507   -0.00638
AFIX  43
H4    7   -0.081828    0.679362    0.853710    11.00000   -1.20000
AFIX   0
C5    6   -0.148710    0.822621    0.686320    11.00000    0.01588    0.01227 =
         0.01823   -0.00076   -0.00458   -0.00476
C6    6   -0.098219    0.841764    0.535155    11.00000    0.01975    0.01212 =
         0.01824    0.00328   -0.00969   -0.00548
C7    6    0.041575    0.731999    0.453456    11.00000    0.02195    0.01785 =
         0.01588    0.00124   -0.00597   -0.00686
AFIX  43
H7    7    0.072603    0.747406    0.351726    11.00000   -1.20000
AFIX   0
H1N   7   -0.563755    0.924948    0.770385    11.00000    0.03333
H2N   7   -0.537818    1.076495    0.699746    11.00000    0.04529
HKLF 4
REM
REM wR2 = 0.1208, GooF = S = 1.061, Restrained GooF = 1.060 for all data
REM R1 = 0.0419 for 2427 Fo > 4sig(Fo) and 0.0429 for all 2522 data
REM 210 parameters refined using 8 restraints
END
WGHT      0.0768      0.9303
REM Highest difference peak  0.870,  deepest hole -0.453,  1-sigma level  0.105
Q1    1   0.9729  0.1571  1.0014  11.00000  0.05    0.87
Q2    1   0.9931  0.1182  1.0302  11.00000  0.05    0.83
Q3    1   1.0683  0.2364  0.8901  11.00000  0.05    0.54
Q4    1   0.3271  0.5639  0.4214  11.00000  0.05    0.48
Q5    1   0.3748  0.4604  0.4621  11.00000  0.05    0.43
Q6    1  -0.1825  0.9019  0.3548  11.00000  0.05    0.40
Q7    1  -0.4016  0.9723  0.6916  11.00000  0.05    0.37
Q8    1   0.2487  0.4952  0.8426  11.00000  0.05    0.34
Q9    1  -0.2777  1.0453  0.7576  11.00000  0.05    0.34
Q10   1  -0.2547  1.0040  0.3420  11.00000  0.05    0.34
Q11   1  -0.2323  1.1047  0.5400  11.00000  0.05    0.34
Q12   1   0.8841  0.0795  0.8766  11.00000  0.05    0.34
Q13   1   0.2635  0.5369  0.9252  11.00000  0.05    0.33
Q14   1   0.3652  0.5229  0.7969  11.00000  0.05    0.32
Q15   1   0.1110  0.5891  0.5971  11.00000  0.05    0.32
Q16   1   0.2646  0.5176  1.0550  11.00000  0.05    0.31
Q17   1   1.2328  0.0568  0.8778  11.00000  0.05    0.30
Q18   1  -0.1369  1.0547  0.7936  11.00000  0.05    0.30
Q19   1  -0.1056  0.8414  0.6159  11.00000  0.05    0.30
Q20   1  -0.2616  0.7855  0.6227  11.00000  0.05    0.30
;
_shelx_res_checksum              9550
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.51193(13) 0.31409(11) 0.96262(10) 0.0181(2) Uani d 1 . .
Cl Cl1 -0.21121(8) 1.00632(7) 0.44660(6) 0.01987(19) Uani d 1 . .
S S1 0.20461(8) 0.41614(7) 0.75673(6) 0.01702(19) Uani d 1 . .
S S2 -0.33213(7) 0.95212(7) 0.80244(6) 0.01555(19) Uani d 1 . .
O O1 0.2997(3) 0.4640(2) 0.8388(2) 0.0255(4) Uani d 1 . .
O O2 0.0816(3) 0.3409(2) 0.8458(2) 0.0275(5) Uani d 1 . .
O O3 -0.3553(2) 0.8628(2) 0.93696(19) 0.0187(4) Uani d 1 . .
O O4 -0.2981(2) 1.0975(2) 0.8019(2) 0.0212(4) Uani d 1 . .
O O1W 0.3229(2) 0.5162(2) 1.13402(19) 0.0193(4) Uani d 1 . .
H H1W 0.310(4) 0.517(4) 1.2268(13) 0.029 Uiso d 1 . .
H H2W 0.2147(19) 0.559(4) 1.127(3) 0.029 Uiso d 1 . .
O O2W 0.6943(3) 0.2247(2) 1.1313(3) 0.0303(5) Uani d 1 . .
H H3W 0.699(5) 0.309(3) 1.161(4) 0.045 Uiso d 1 . .
H H4W 0.804(2) 0.179(4) 1.087(4) 0.045 Uiso d 1 . .
O O3W 1.0038(7) 0.0570(6) 0.9401(6) 0.0455(12) Uani d 0.5 . .
H H5W 1.029387 0.151659 0.908877 0.068 Uiso d 0.5 . .
H H6W 1.055461 0.041235 0.843577 0.068 Uiso d 0.5 . .
N N1 0.3385(3) 0.3055(3) 0.6325(2) 0.0223(5) Uani d 1 . .
N N2 0.2754(3) 0.4861(3) 0.4312(2) 0.0228(5) Uani d 1 . .
N N3 -0.4954(3) 0.9832(3) 0.7372(3) 0.0212(5) Uani d 1 . .
C C1 0.3591(4) 0.3552(3) 0.4928(3) 0.0248(6) Uani d 1 . .
H H1 0.449735 0.283357 0.427239 0.030 Uiso calc 1 . .
C C2 0.1403(3) 0.5962(3) 0.5181(3) 0.0175(5) Uani d 1 . .
C C3 0.0902(3) 0.5811(3) 0.6693(3) 0.0157(5) Uani d 1 . .
C C4 -0.0516(3) 0.6927(3) 0.7517(3) 0.0164(5) Uani d 1 . .
H H4 -0.081828 0.679362 0.853710 0.020 Uiso calc 1 . .
C C5 -0.1487(3) 0.8226(3) 0.6863(3) 0.0153(5) Uani d 1 . .
C C6 -0.0982(3) 0.8418(3) 0.5352(3) 0.0159(5) Uani d 1 . .
C C7 0.0416(3) 0.7320(3) 0.4535(3) 0.0183(5) Uani d 1 . .
H H7 0.072603 0.747406 0.351726 0.022 Uiso calc 1 . .
H H1N -0.564(4) 0.925(4) 0.770(4) 0.033(10) Uiso d 1 . .
H H2N -0.538(5) 1.076(2) 0.700(4) 0.045(11) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.0214(5) 0.0139(5) 0.0206(5) -0.0058(4) -0.0083(4) 0.0017(4)
Cl1 0.0238(3) 0.0144(3) 0.0211(3) -0.0043(2) -0.0096(2) 0.0043(2)
S1 0.0197(3) 0.0121(3) 0.0194(3) -0.0021(2) -0.0096(2) 0.0009(2)
S2 0.0164(3) 0.0115(3) 0.0177(3) -0.0030(2) -0.0042(2) -0.0006(2)
O1 0.0300(10) 0.0185(9) 0.0309(10) -0.0015(8) -0.0198(9) -0.0023(8)
O2 0.0266(10) 0.0222(10) 0.0315(11) -0.0076(8) -0.0091(8) 0.0105(8)
O3 0.0204(9) 0.0157(9) 0.0170(9) -0.0037(7) -0.0034(7) 0.0019(7)
O4 0.0244(10) 0.0141(9) 0.0245(9) -0.0074(7) -0.0027(8) -0.0026(7)
O1W 0.0225(9) 0.0181(9) 0.0178(9) -0.0074(7) -0.0053(7) 0.0008(7)
O2W 0.0353(12) 0.0223(10) 0.0420(12) -0.0144(9) -0.0214(10) 0.0090(9)
O3W 0.044(3) 0.034(3) 0.053(3) -0.015(2) 0.000(2) -0.002(2)
N1 0.0261(12) 0.0142(10) 0.0239(11) -0.0008(9) -0.0088(9) -0.0008(9)
N2 0.0249(12) 0.0207(11) 0.0194(11) -0.0029(9) -0.0049(9) -0.0028(9)
N3 0.0185(11) 0.0171(11) 0.0278(12) -0.0043(9) -0.0092(9) 0.0042(9)
C1 0.0228(14) 0.0222(14) 0.0266(14) -0.0019(11) -0.0064(11) -0.0050(11)
C2 0.0180(12) 0.0159(12) 0.0191(12) -0.0047(10) -0.0055(10) -0.0026(9)
C3 0.0168(12) 0.0131(11) 0.0176(12) -0.0034(9) -0.0070(9) 0.0006(9)
C4 0.0178(12) 0.0162(12) 0.0163(11) -0.0064(10) -0.0051(9) 0.0007(9)
C5 0.0159(12) 0.0123(11) 0.0182(12) -0.0048(9) -0.0046(9) -0.0008(9)
C6 0.0197(12) 0.0121(11) 0.0182(12) -0.0055(9) -0.0097(10) 0.0033(9)
C7 0.0219(13) 0.0179(12) 0.0159(12) -0.0069(10) -0.0060(10) 0.0012(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 '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'
S S 0.3331 0.5567 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1W Na1 O1 2_667 . 89.08(8) ?
O1W Na1 O3 2_667 2_567 177.80(8) ?
O1 Na1 O3 . 2_567 93.09(8) ?
O1W Na1 O2W 2_667 . 86.14(7) ?
O1 Na1 O2W . . 163.79(9) ?
O3 Na1 O2W 2_567 . 91.86(7) ?
O1W Na1 O1W 2_667 . 87.34(7) ?
O1 Na1 O1W . . 77.79(7) ?
O3 Na1 O1W 2_567 . 93.45(7) ?
O2W Na1 O1W . . 86.51(8) ?
O1W Na1 O4 2_667 1_645 95.35(7) ?
O1 Na1 O4 . 1_645 104.61(7) ?
O3 Na1 O4 2_567 1_645 83.78(7) ?
O2W Na1 O4 . 1_645 91.27(8) ?
O1W Na1 O4 . 1_645 176.40(7) ?
O1W Na1 Na1 2_667 2_667 44.61(5) ?
O1 Na1 Na1 . 2_667 80.82(6) ?
O3 Na1 Na1 2_567 2_667 136.14(7) ?
O2W Na1 Na1 . 2_667 84.92(6) ?
O1W Na1 Na1 . 2_667 42.73(5) ?
O4 Na1 Na1 1_645 2_667 139.91(7) ?
O2 S1 O1 . . 113.07(12) ?
O2 S1 N1 . . 110.62(13) ?
O1 S1 N1 . . 109.82(12) ?
O2 S1 C3 . . 108.99(12) ?
O1 S1 C3 . . 108.63(11) ?
N1 S1 C3 . . 105.40(12) ?
O4 S2 O3 . . 118.27(11) ?
O4 S2 N3 . . 109.06(12) ?
O3 S2 N3 . . 109.68(12) ?
O4 S2 C5 . . 108.34(11) ?
O3 S2 C5 . . 103.78(11) ?
N3 S2 C5 . . 107.08(12) ?
S1 O1 Na1 . . 130.84(12) ?
S2 O3 Na1 . 2_567 134.86(11) ?
S2 O4 Na1 . 1_465 123.99(11) ?
Na1 O1W Na1 2_667 . 92.66(7) ?
Na1 O1W H1W 2_667 . 104(2) ?
Na1 O1W H1W . . 130(2) ?
Na1 O1W H2W 2_667 . 111(2) ?
Na1 O1W H2W . . 116(2) ?
H1W O1W H2W . . 101(2) ?
Na1 O2W H3W . . 105(3) ?
Na1 O2W H4W . . 111(3) ?
H3W O2W H4W . . 102(2) ?
O3W O3W H5W 2_757 . 143.5 ?
O3W O3W H6W 2_757 . 129.6 ?
H5W O3W H6W . . 77.9 ?
C1 N1 S1 . . 120.88(19) ?
C1 N2 C2 . . 118.2(2) ?
S2 N3 H1N . . 118(3) ?
S2 N3 H2N . . 118(3) ?
H1N N3 H2N . . 120(4) ?
N2 C1 N1 . . 131.4(3) ?
N2 C1 H1 . . 114.3 ?
N1 C1 H1 . . 114.3 ?
N2 C2 C3 . . 124.1(2) ?
N2 C2 C7 . . 119.0(2) ?
C3 C2 C7 . . 116.9(2) ?
C4 C3 C2 . . 121.8(2) ?
C4 C3 S1 . . 118.57(19) ?
C2 C3 S1 . . 119.58(19) ?
C5 C4 C3 . . 120.4(2) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 118.7(2) ?
C4 C5 S2 . . 116.10(19) ?
C6 C5 S2 . . 125.19(19) ?
C7 C6 C5 . . 121.1(2) ?
C7 C6 Cl1 . . 117.98(19) ?
C5 C6 Cl1 . . 120.93(19) ?
C6 C7 C2 . . 121.1(2) ?
C6 C7 H7 . . 119.5 ?
C2 C7 H7 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O1W 2_667 2.355(2) ?
Na1 O1 . 2.360(2) ?
Na1 O3 2_567 2.365(2) ?
Na1 O2W . 2.418(2) ?
Na1 O1W . 2.438(2) ?
Na1 O4 1_645 2.464(2) ?
Na1 Na1 2_667 3.4671(19) ?
Cl1 C6 . 1.742(2) ?
S1 O2 . 1.454(2) ?
S1 O1 . 1.4546(19) ?
S1 N1 . 1.580(2) ?
S1 C3 . 1.743(2) ?
S2 O4 . 1.4412(19) ?
S2 O3 . 1.4470(18) ?
S2 N3 . 1.585(2) ?
S2 C5 . 1.775(2) ?
O1W H1W . 0.873(10) ?
O1W H2W . 0.874(10) ?
O2W H3W . 0.868(10) ?
O2W H4W . 0.874(10) ?
O3W O3W 2_757 1.459(10) ?
O3W H5W . 0.9497 ?
O3W H6W . 0.9188 ?
N1 C1 . 1.352(4) ?
N2 C1 . 1.323(4) ?
N2 C2 . 1.378(3) ?
N3 H1N . 0.880(10) ?
N3 H2N . 0.875(10) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.407(4) ?
C2 C7 . 1.414(4) ?
C3 C4 . 1.390(4) ?
C4 C5 . 1.380(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.410(3) ?
C6 C7 . 1.371(4) ?
C7 H7 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H1N O2W 2_567 0.880(10) 2.017(12) 2.888(3) 170(4) yes
N3 H2N N1 1_465 0.875(10) 2.097(12) 2.969(3) 173(4) yes
O1W H1W N2 1_556 0.873(10) 1.914(12) 2.778(3) 171(3) yes
O1W H2W O2 2_567 0.874(10) 2.285(12) 3.148(3) 169(3) yes
O2W H3W O1 2_667 0.868(10) 2.065(18) 2.895(3) 160(4) yes
O2W H4W O3W . 0.874(10) 1.965(17) 2.797(6) 158(4) yes
O2W H4W O3W 2_757 0.874(10) 2.20(3) 2.915(6) 139(3) yes
O3W H5W O2 1_655 0.95 1.90 2.853(5) 179.7 yes
O3W H6W Cl1 2_666 0.92 2.76 3.683(5) 179.9 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S1 O1 Na1 . . . . 67.61(19) ?
N1 S1 O1 Na1 . . . . -56.47(19) ?
C3 S1 O1 Na1 . . . . -171.27(15) ?
O4 S2 O3 Na1 . . . 2_567 151.47(14) ?
N3 S2 O3 Na1 . . . 2_567 25.59(19) ?
C5 S2 O3 Na1 . . . 2_567 -88.55(16) ?
O3 S2 O4 Na1 . . . 1_465 -55.18(16) ?
N3 S2 O4 Na1 . . . 1_465 71.01(15) ?
C5 S2 O4 Na1 . . . 1_465 -172.77(12) ?
O2 S1 N1 C1 . . . . 125.0(2) ?
O1 S1 N1 C1 . . . . -109.5(2) ?
C3 S1 N1 C1 . . . . 7.3(3) ?
C2 N2 C1 N1 . . . . -0.8(5) ?
S1 N1 C1 N2 . . . . -5.2(5) ?
C1 N2 C2 C3 . . . . 2.7(4) ?
C1 N2 C2 C7 . . . . -175.7(2) ?
N2 C2 C3 C4 . . . . -177.3(2) ?
C7 C2 C3 C4 . . . . 1.1(4) ?
N2 C2 C3 S1 . . . . 1.0(4) ?
C7 C2 C3 S1 . . . . 179.48(18) ?
O2 S1 C3 C4 . . . . 54.1(2) ?
O1 S1 C3 C4 . . . . -69.5(2) ?
N1 S1 C3 C4 . . . . 172.8(2) ?
O2 S1 C3 C2 . . . . -124.4(2) ?
O1 S1 C3 C2 . . . . 112.1(2) ?
N1 S1 C3 C2 . . . . -5.6(2) ?
C2 C3 C4 C5 . . . . 0.3(4) ?
S1 C3 C4 C5 . . . . -178.08(18) ?
C3 C4 C5 C6 . . . . -1.7(4) ?
C3 C4 C5 S2 . . . . 177.36(19) ?
O4 S2 C5 C4 . . . . 112.7(2) ?
O3 S2 C5 C4 . . . . -13.8(2) ?
N3 S2 C5 C4 . . . . -129.79(19) ?
O4 S2 C5 C6 . . . . -68.3(2) ?
O3 S2 C5 C6 . . . . 165.2(2) ?
N3 S2 C5 C6 . . . . 49.2(2) ?
C4 C5 C6 C7 . . . . 1.7(4) ?
S2 C5 C6 C7 . . . . -177.2(2) ?
C4 C5 C6 Cl1 . . . . -177.98(18) ?
S2 C5 C6 Cl1 . . . . 3.0(3) ?
C5 C6 C7 C2 . . . . -0.3(4) ?
Cl1 C6 C7 C2 . . . . 179.42(19) ?
N2 C2 C7 C6 . . . . 177.4(2) ?
C3 C2 C7 C6 . . . . -1.1(4) ?