#------------------------------------------------------------------------------
#$Date: 2024-11-21 05:04:45 +0200 (Thu, 21 Nov 2024) $
#$Revision: 296042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312691.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_2312691
loop_
_publ_author_name
'Bockmair, Valentin'
'Klöck, Andreas'
'Hollenwäger, Dirk'
'Kornath, Andreas J.'
_publ_section_title
;
 Diprotonation of taurine: 2-[dihydroxy(oxo)sulfanyliumyl]ethanaminium
 bis[hexafluoroarsenate(V)].
;
_journal_coeditor_code           WV3016
_journal_issue                   12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624010489
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C2 H9 N O3 S) [As F6]2'
_chemical_formula_moiety         'C2 H9 N O3 S 2+, 2(As F6 -)'
_chemical_formula_sum            'C2 H9 As2 F12 N O3 S'
_chemical_formula_weight         505.00
_chemical_name_systematic
;
2-[Dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoridoarsenate(V)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7110(5)
_cell_length_b                   9.7629(4)
_cell_length_c                   13.5461(6)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      31.9100
_cell_measurement_theta_min      2.0600
_cell_volume                     1284.27(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur with a Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13161
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.572
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.614
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1283 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0344
_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/[\s^2^(Fo^2^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3424
_reflns_number_total             3910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wv3016.cif
_cod_data_source_block           I
_cod_database_code               2312691
_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   0.191
_shelx_estimated_absorpt_t_max   0.726
_shelx_hkl_file
;
   0   0   2 12139.6 342.701   6
   0   0   3 304.419 168.371   6
   0   0   4 15230.3 532.971   6
   0   0   5 110.648 191.981   6
   0   0   6 6525.60 434.516   6
   0   0   7 164.163 251.555   6
   0   0   8 73883.0 1469.27   6
   0   0   9 576.008 298.611   6
   0   0 -10 58277.3 1402.23   4
   0   0  10 59636.2 1448.66   6
   0   0 -11 484.778 281.924   4
   0   0  11 361.131 319.733   6
   0   0 -12 5192.65 569.539   4
   0   0  12 5257.47 557.145   6
   0   0 -13 1093.33 420.784   4
   0   0  13 1036.60 421.752   6
   0   0 -14 63062.3 1935.39   4
   0   0  14 62951.4 1753.14   6
   0   0  15 829.631 416.279   6
   0   0  16 9002.55 773.983   6
   0   0 -16 7588.54 760.689   1
   0   0  17 283.197 360.958   6
   0   0 -17-524.674 429.695   1
   0   0 -18-89.5394 450.700   1
   0   0 -19-282.799 447.005   1
   0   0 -20 4626.08 732.433   1
   0  -1   0 594.161 58.8408   3
   0  -1   1 14732.3 248.670   3
   0  -1  -1 14999.3 251.724   3
   0  -1  -1 7354.24 175.704   5
   0   1  -2 39.7526 62.2583   1
   0  -1   2 158.355 60.2350   3
   0  -1  -2 127.844 64.7453   3
   0  -1   2 148.860 90.1138   7
   0   1   2 327.042 188.139   6
   0  -1   3 439126. 1295.14   3
   0  -1  -3 431415. 1356.81   3
   0  -1  -3 437340. 1530.96   4
   0   1  -3 452216. 1900.30   1
   0  -1   3 427978. 1810.35   6
   0  -1  -4 199.459 62.8544   3
   0  -1   4 164.413 117.869   6
   0   1   4 227.467 307.716   6
   0  -1   5 9726.31 377.333   6
   0   1   5 9085.67 620.408   6
   0  -1   6 643.738 58.4797   2
   0  -1   6 679.706 189.592   6
   0   1   6 691.378 379.961   6
   0  -1  -7 8569.20 432.950   4
   0  -1   7 8905.45 453.410   6
   0   1   7 8202.86 648.404   6
   0  -1  -8 7061.48 439.015   4
   0   1   8 6373.23 595.563   6
   0  -1   8 6725.50 430.567   6
   0  -1  -9 40272.8 1047.50   4
   0  -1   9 39275.9 1032.42   6
   0   1   9 39307.5 1326.94   6
   0  -1 -10 2362.62 371.851   4
   0   1  10 2087.31 464.874   6
   0  -1  10 2281.33 359.180   6
   0  -1 -11 147259. 2335.90   4
   0   1  11 144778. 2602.88   6
   0  -1  11 146808. 2219.57   6
   0  -1 -12 220.599 309.606   4
   0   1 -12 692.838 404.310   4
   0   1  12 609.005 432.046   6
   0  -1  12 154.917 294.373   6
   0  -1 -13 22412.7 1076.91   4
   0   1 -13 22746.0 1129.25   4
   0   1  13 23097.2 1147.68   6
   0  -1  13 22906.2 998.019   6
   0   1 -13 21944.6 1036.27   1
   0   1 -14 904.776 424.962   4
   0   1  14 723.878 449.768   6
   0  -1  14 580.170 327.736   6
   0   1 -14 190.692 362.960   1
   0   1 -15 353.981 449.506   4
   0  -1  15 220.762 294.938   6
   0   1  15 732.668 458.980   6
   0   1 -15-84.9256 393.217   1
   0   1 -16 309.187 439.297   4
   0  -1  16-109.062 322.733   6
   0   1  16 541.453 428.726   6
   0   1 -16-32.0202 400.545   1
   0   1  17 10320.4 912.535   6
   0   1 -17 9642.42 858.328   1
   0   1  18 657.843 486.404   6
   0   1 -18-78.9897 420.625   1
   0  -1 -18 216.035 445.636   1
   0  -1  19 11956.6 1040.68   7
   0  -1 -19 11977.1 1067.03   1
   0   1 -19 10726.9 990.420   1
   0   1 -20 190.042 447.043   1
   0  -2   0 373445. 1747.21   3
   0  -2   1 6449.32 251.351   3
   0  -2  -1 6311.22 247.562   3
   0  -2   1 6030.66 266.285   7
   0  -2  -1 6827.05 191.081   5
   0  -2   2 90820.5 863.423   3
   0  -2  -2 90964.1 868.532   3
   0  -2   2 90626.8 987.648   7
   0  -2  -2 88894.3 859.855   5
   0  -2   3 13662.1 344.099   3
   0  -2  -3 13657.1 346.997   3
   0   2  -3 13377.3 334.812   1
   0   2   3 13411.4 603.990   6
   0  -2   3 13863.5 441.526   7
   0  -2   4 2871.89 172.622   3
   0  -2  -4 3495.27 202.065   3
   0   2  -4 3161.54 210.369   1
   0  -2   4 2540.10 240.006   7
   0   2   4 2737.42 423.505   6
   0  -2  -5 1683.98 160.853   4
   0  -2   5 1763.12 142.804   3
   0  -2  -5 1893.79 158.645   3
   0   2  -5 1693.73 187.547   1
   0  -2   5 2309.01 259.971   7
   0   2   5 1942.70 473.785   6
   0  -2  -6 38233.2 564.677   3
   0  -2  -6 38336.2 724.593   4
   0   2  -6 37098.4 772.821   1
   0   2   6 38914.9 1419.24   6
   0  -2   6 37990.8 773.999   6
   0  -2   6 38291.0 896.341   7
   0  -2  -7 225.019 151.198   4
   0  -2  -7 490.926 98.7454   2
   0  -2   7 392.143 92.4870   2
   0   2  -7 178.233 173.482   1
   0  -2  -7 526.042 117.144   3
   0  -2   7 334.670 179.100   6
   0   2   7-45.9328 505.436   6
   0  -2  -8 49085.2 1024.36   4
   0  -2  -8 48873.9 596.687   3
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   0   2  -8 46200.5 1056.15   1
   0  -2  -9 12142.0 580.484   4
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   0   2   9 11720.4 919.368   6
   0   2  -9 12949.4 609.173   1
   0  -2   9 11727.4 247.578   2
   0  -2 -10 2159.24 320.480   4
   0   2  10 2093.37 556.361   6
   0  -2  10 2043.76 308.024   6
   0   2 -10 2104.18 335.154   1
   0  -2 -11 13919.2 721.016   4
   0   2  11 13148.0 991.080   6
   0  -2  11 13923.2 695.177   6
   0   2 -11 11647.4 673.088   1
   0  -2  12 3022.53 393.725   6
   0   2  12 2797.09 594.777   6
   0   2 -12 2927.71 421.022   1
   0   2 -13 2518.35 550.442   4
   0   2  13 3105.87 642.195   6
   0  -2  13 2189.88 389.921   6
   0   2 -13 2207.62 409.035   1
   0   2 -14 22242.7 1213.73   4
   0  -2  14 23881.9 1038.22   6
   0   2  14 22636.6 1293.25   6
   0   2 -14 23276.5 1072.73   1
   0   2 -15 2740.09 595.071   4
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   0  -2  15 2644.79 450.724   6
   0  -2  15 3318.67 581.339   7
   0   2 -15 2548.47 466.416   1
   0   2 -16 7388.11 866.503   4
   0  -2  16 8537.31 816.903   7
   0   2  16 7860.67 882.694   6
   0   2 -16 7868.48 755.998   1
   0   2 -17 354.946 497.498   4
   0   2 -17 120.948 390.925   1
   0  -2  17 574.591 474.162   7
   0   2  17 693.401 578.958   6
   0   2 -18-188.201 441.395   1
   0   2  18 870.376 564.709   6
   0  -2  18 594.401 470.396   7
   0   2 -19 804.050 499.823   1
   0  -2  19 715.091 466.739   7
   0   2  19 1203.61 571.680   6
   0  -3   0 216.476 150.938   3
   0  -3   0 161.228 56.3337   5
   0  -3   1 2568.02 228.407   3
   0  -3  -1 2522.82 226.669   3
   0  -3   1 2047.55 229.089   7
   0  -3   1 2741.70 184.940   5
   0  -3  -1 2665.33 140.070   5
   0  -3  -2 14752.1 448.332   3
   0  -3   2 15338.0 452.530   3
   0  -3   2 14770.3 497.437   7
   0  -3  -2 15963.0 386.040   5
   0  -3  -3 24359.2 569.884   3
   0  -3   3 25231.8 568.657   3
   0  -3   3 24462.9 654.763   7
   0  -3   4 2624.39 213.517   3
   0  -3  -4 2737.02 234.003   3
   0  -3   4 2138.46 247.598   7
   0   3   4 2682.20 425.268   6
   0  -3   5 22607.1 540.776   3
   0  -3  -5 22484.3 547.400   3
   0   3  -5 22177.8 577.338   1
   0   3   5 23329.1 1045.04   6
   0  -3   5 22860.3 711.892   7
   0  -3   6 1838.13 189.383   3
   0  -3  -6 1759.88 190.713   3
   0   3  -6 1826.03 225.400   1
   0  -3   6 1953.02 286.035   7
   0   3   6 1808.00 575.510   6
   0  -3  -7 12848.4 290.330   4
   0  -3  -7 12577.1 408.014   3
   0   3  -7 12246.5 497.798   1
   0   3   7 12679.3 999.555   6
   0  -3   7 12608.0 608.847   7
   0  -3  -8 7067.93 313.018   3
   0  -3  -8 6878.10 276.645   4
   0  -3  -8 6915.96 301.850   2
   0   3  -8 6703.77 412.065   1
   0  -3   8 7086.02 509.433   7
   0   3   8 6752.08 833.447   6
   0  -3  -9 15424.8 429.283   3
   0  -3  -9 15267.3 479.132   4
   0   3  -9 15244.0 645.355   1
   0  -3  -9 16080.8 426.291   2
   0  -3   9 14262.0 405.615   2
   0  -3   9 15490.3 749.839   7
   0   3   9 15836.2 1175.65   6
   0   3 -10 2771.37 355.917   1
   0  -3  10 3355.47 468.575   7
   0   3  10 2132.43 631.013   6
   0  -3  11 52623.1 1506.92   7
   0   3  11 51448.4 2041.37   6
   0   3 -11 52936.1 1327.40   1
   0   3  12 1264.05 620.129   6
   0  -3  12 2049.12 464.658   7
   0   3 -12 1492.57 341.775   1
   0   3 -13 3590.19 604.561   4
   0   3  13 3373.45 724.853   6
   0  -3  13 3799.23 571.271   7
   0   3 -13 3638.68 478.198   1
   0   3 -14 1175.15 486.452   4
   0  -3  14 1110.74 480.123   7
   0   3  14 1248.21 649.056   6
   0   3 -14 648.971 335.210   1
   0   3 -15 572.766 472.398   4
   0  -3  15 340.297 438.245   7
   0   3  15 1121.05 636.900   6
   0   3 -15-109.127 332.999   1
   0   3 -16 540.630 472.565   4
   0  -3  16 500.850 435.131   7
   0   3  16 1797.64 744.194   6
   0   3 -16 465.673 353.306   1
   0   3 -17 2603.44 669.986   4
   0   3  17 4478.37 873.529   6
   0  -3  17 3023.41 610.251   7
   0   3 -17 2941.73 568.807   1
   0   3 -18 894.816 576.721   4
   0  -3  18 1684.15 556.855   7
   0   3  18 2056.95 706.935   6
   0   3  19 10268.6 1089.56   6
   0  -3  19 11758.9 1055.57   7
   0  -4   0 7973.74 407.501   3
   0  -4   0 7782.95 208.401   5
   0  -4   1 4654.82 321.991   3
   0  -4  -1 5481.88 351.305   3
   0  -4   1 5396.50 231.402   5
   0  -4  -1 4983.61 196.782   5
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   0  -4   2 3942.51 327.754   7
   0  -4  -2 4835.79 238.452   5
   0  -4  -3 20679.0 625.989   3
   0  -4   3 20442.8 609.962   3
   0  -4   3 19668.2 668.440   7
   0  -4   4 2276.69 260.820   3
   0  -4  -4 2409.71 261.491   3
   0  -4   4 2390.04 297.706   7
   0   4   4 2138.82 452.519   6
   0  -4   5 2518.74 259.332   3
   0  -4  -5 2589.60 269.109   3
   0  -4   5 3150.50 345.552   7
   0   4   5 3130.27 548.876   6
   0  -4  -6 34162.3 773.809   3
   0  -4   6 33880.5 767.325   3
   0   4   6 36121.8 1442.83   6
   0  -4   6 33400.7 970.752   7
   0  -4  -7 2229.14 236.188   3
   0  -4   7 2252.14 240.300   3
   0  -4   7 1924.14 310.986   7
   0   4   7 2313.15 650.596   6
   0  -4  -8 94710.8 1261.64   3
   0   4  -8 98191.3 1459.16   1
   0   4   8 96914.9 2705.82   6
   0  -4   8 93878.5 1751.57   7
   0  -4  -9 1807.19 223.040   3
   0   4  -9 2069.93 303.873   1
   0  -4  -9 2100.09 229.201   2
   0  -4   9 2061.10 227.215   2
   0  -4   9 1976.05 368.648   7
   0   4   9 1516.98 665.052   6
   0  -4 -10 12850.4 469.711   3
   0   4 -10 13167.8 637.558   1
   0  -4  10 13628.0 775.631   7
   0   4  10 13943.5 1222.45   6
   0   4 -11 37.1916 222.965   1
   0  -4  11 110.255 309.942   7
   0   4  11-543.270 783.282   6
   0   4 -12 37.6942 253.705   1
   0  -4  12-130.042 313.719   7
   0   4  12-904.753 845.786   6
   0   4  13 6382.67 930.527   6
   0  -4  13 7509.20 719.652   7
   0   4 -13 6987.76 584.464   1
   0   4 -14 4829.83 735.983   4
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   0  -4  14 3480.11 568.199   7
   0   4 -14 3983.24 530.418   1
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   2   1  -7 40431.8 1213.24   4
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   2   1  -7 40759.3 1001.71   1
   2   1  -6 47652.7 1250.29   4
   2   1  -6 48209.1 1008.36   1
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   2   1  -5 7952.81 540.942   4
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   2   1  -4 13275.6 631.219   4
   2   1  -4 14392.2 494.294   1
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   2   1  -3 21856.2 751.158   4
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   2   1  -3 19956.2 602.587   5
   2   1  -2 584.539 209.967   4
   2  -1   2 418.837 109.817   2
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   2   1  -2 314.746 132.055   5
   2   1  -1 146027. 1468.55   4
   2  -1   1 148050. 1142.86   2
   2  -1   1 147559. 1171.43   7
   2  -1   1 146413. 1948.44   5
   2   1  -1 145875. 1336.50   5
   2   1   0 318976. 1877.08   4
   2  -1   0 315187. 1678.34   2
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   7  -8   6 198.036 524.651   5
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   7   8  -5 13351.5 963.789   4
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   8   2   2 214.312 384.767   5
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   8  -2  -3 33108.6 1644.46   5
   8  -2  -4 5711.93 761.951   5
   8   2   4 6276.38 745.305   5
   8   2   5 26244.3 925.773   7
   8   2   5 24307.1 1342.26   5
   8  -2  -5 22706.0 1368.47   5
   8   2   6 4796.86 478.542   7
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   8   5   6 3814.22 560.701   6
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   8   5   7 983.249 483.658   5
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   8   5   8 17500.5 1108.24   6
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   8   6   4 900.378 374.987   6
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   8   6   5 3450.51 533.554   6
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   8  -6  -8 2808.76 454.470   1
   8   6   8 3659.74 645.828   6
   8  -6  -8 4438.98 696.693   5
   8  -6  -9 212.686 328.866   1
   8   6   9 200.539 519.138   6
   8  -6  -9 16.8376 443.106   5
   8  -6 -10 4680.53 617.825   1
   8   6  10 4174.81 717.176   6
   8  -6 -10 5313.83 746.559   5
   8  -6 -11 9393.99 828.825   1
   8   6  11 10740.0 1023.36   6
   8  -6 -11 10845.2 1020.49   5
   8  -6 -12 827.192 441.156   1
   8   6  12 1444.13 632.802   6
   8  -6 -12 2289.94 647.996   5
   8  -6 -13 514.309 447.575   1
   8   6  13 531.158 591.017   6
   8  -6 -14 561.649 434.849   1
   8  -7  13 1992.20 834.275   5
   8   7 -12 2526.70 637.588   4
   8  -7  12 2230.59 594.810   7
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   8   9  -4 7164.16 751.961   4
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   8 -10   6 1254.51 488.595   2
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   8 -10   5 237.275 391.473   2
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   8 -11   4 6811.32 809.824   2
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   8 -11  -3 957.008 491.916   2
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   8 -11  -4 7736.17 856.675   2
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   8 -11  -5 1829.22 528.247   2
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   9   0   0 191.262 401.981   5
   9   0   1 3726.80 630.428   5
   9   0  -1 3806.72 620.177   5
   9   0   2 4923.58 698.469   5
   9   0  -2 5235.60 703.624   5
   9   0  -3 3932.45 640.029   5
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   9   0  -4-14.9403 448.674   5
   9   0   4-303.759 522.089   5
   9   0   5 3273.98 709.273   5
   9   0  -5 3187.93 622.778   5
   9   0   6 9895.52 682.684   7
   9   0   6 8432.12 959.806   5
   9   0  -6 11079.0 1004.27   5
   9   0  -7-93.4778 342.384   4
   9   0   7 79.0460 267.523   7
   9   0   7 252.916 484.172   5
   9   0  -7 65.4731 406.523   5
   9   0   8 1953.64 605.664   5
   9   0  -8 1858.71 470.002   4
   9   0   8 1699.53 392.665   7
   9   0  -8 1990.13 616.071   5
   9   0   9 4591.45 822.676   5
   9   0  -9 5014.01 661.135   4
   9   0   9 5452.13 614.608   7
   9   0  -9 3530.49 665.585   5
   9   0  10 835.430 601.157   5
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   9   1  -9 14567.1 1065.71   4
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   9  -1   9 12896.2 1189.77   5
   9   1  -9 13777.2 1099.25   5
   9  -1   8 1605.63 690.237   5
   9   1  -8 846.136 398.559   4
   9  -1   8 610.402 315.730   7
   9   1  -8 1317.65 515.449   5
   9   1  -7-44.8649 336.630   4
   9  -1   7-477.676 392.117   7
   9  -1   7 419.409 551.407   5
   9   1  -7 435.499 437.783   5
   9   1  -6 4693.08 632.279   4
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   9  -1   6 2944.22 713.401   5
   9   1  -6 4867.61 672.295   5
   9   1  -5 2994.89 543.289   4
   9  -1   5 3958.26 475.532   7
   9  -1   5 2933.06 700.315   5
   9   1  -5 3173.22 552.720   5
   9   1  -4 91.7900 343.998   5
   9  -1   4-370.646 561.931   5
   9  -1   3 5948.39 815.003   5
   9   1  -3 6343.47 708.275   5
   9  -1   2 12308.2 1086.95   5
   9   1  -2 12044.7 915.053   5
   9   1  -1 5230.23 660.173   5
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   9   1   0 906.612 381.069   5
   9  -1   0 1135.70 510.396   5
   9   1   1 4272.71 618.452   5
   9  -1  -1 4941.74 718.135   5
   9   1   2 13431.3 1005.27   5
   9  -1  -2 15357.5 1148.00   5
   9  -1  -3 6219.34 796.379   5
   9   1   3 5385.40 711.637   5
   9  -1  -4-224.488 525.426   5
   9   1   4 242.416 427.752   5
   9   1   5 1877.61 583.057   5
   9  -1  -5 1852.29 569.261   5
   9   1   6 3305.33 650.476   5
   9  -1  -6 3684.57 701.784   5
   9   1   7 517.670 478.076   5
   9  -1  -7-99.3535 450.262   5
   9   1   8 1540.16 580.200   5
   9   1   8 1247.92 386.195   7
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   9   1   9 10936.1 1072.18   5
   9  -1  -9 9781.56 1060.65   5
   9   1  10 1061.82 417.863   7
   9  -1 -10 602.687 556.906   5
   9  -1 -11 140.932 382.835   4
   9   1  11 339.082 422.599   7
   9  -1 -11-105.717 487.957   5
   9  -1 -12 5316.40 707.459   4
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   9  -1 -12 5855.60 911.205   5
   9  -1 -13 141.653 350.599   4
   9   1  13 763.404 515.835   7
   9  -1 -14 299.226 354.835   4
   9   1  14 1041.21 557.588   7
   9   1  15 1297.72 601.278   7
   9   2 -15 2088.77 557.822   4
   9  -2  15 367.387 497.731   7
   9   2 -14 4571.14 721.098   4
   9  -2  14 3960.64 715.588   7
   9   2 -13 1580.61 507.260   4
   9  -2  13 1506.91 524.285   7
   9   2 -12 5925.77 774.815   4
   9  -2  12 4529.16 675.793   7
   9   2 -12 6778.17 875.261   5
   9   2 -11 192.654 374.650   4
   9  -2  11-158.959 471.303   7
   9   2 -11 1186.65 551.938   5
   9   2 -10 1197.66 470.116   4
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   9   6   7 19165.6 1134.20   6
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   9   6  12 1912.14 637.594   6
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   9   7 -11 1144.34 510.020   4
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   9   7  -9 7514.98 844.563   4
   9  -7   9 7004.86 895.492   7
   9  -7   9 5550.26 1107.47   5
   9   7  -8 5221.06 723.910   4
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   9  -7   8 4589.16 723.610   7
   9  -7   8 5340.76 1131.23   5
   9   7  -7 3911.90 634.430   4
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  12  -3   0 779.739 507.627   5
  12  -3  -1 3136.75 723.140   5
  12   3   1 3604.47 610.352   5
  12  -3  -2 1317.63 599.292   5
  12   3   2 762.001 412.853   5
  12  -3  -3 617.590 502.397   5
  12   3   3 801.795 408.232   5
  12   3   4 10245.5 1001.13   5
  12  -3  -4 10657.9 1217.75   5
 -12  -3   5 4042.22 808.000   3
  12   3   5 5962.64 824.438   5
  12  -3  -5 5535.39 974.194   5
 -12  -3   6 927.632 596.986   3
  12   3   6 327.770 437.873   5
  12  -3  -6 546.535 586.997   5
 -12  -3   7 2346.90 672.460   3
  12   3   7 3433.18 741.241   5
  12  -3  -7 4042.94 890.548   5
  12  -3  -8 609.012 600.891   5
  12   3   8 397.190 515.674   5
  12   3   9 1893.88 688.818   5
  12   3  10 5064.07 940.519   5
 -12  -4  -9 600.503 725.213   3
 -12  -4  -8 1659.74 860.961   3
  12  -4   8 110.170 649.554   5
 -12  -4  -7 7940.50 1265.29   3
  12  -4   7 7882.31 1166.02   5
 -12  -4  -6 163.191 807.698   3
  12  -4   6 1920.53 747.701   5
 -12  -4  -5 240.867 788.648   3
  12  -4   5 572.803 533.569   5
 -12  -4  -4 5136.39 1215.67   3
  12  -4   4 4891.32 899.541   5
 -12  -4  -3 1700.08 937.648   3
  12  -4   3 369.895 516.637   5
 -12  -4  -2 3722.97 1045.99   3
  12  -4   2 4119.17 833.864   5
 -12  -4  -1 5263.25 1090.24   3
  12  -4   1 7056.77 1011.07   5
 -12  -4   0 269.156 750.172   3
  12  -4   0-151.358 510.720   5
 -12  -4   1 5742.81 1045.01   3
  12  -4  -1 6584.57 986.498   5
 -12  -4   2 2243.15 832.313   3
  12  -4  -2 2877.12 765.408   5
 -12  -4   3 290.355 601.353   3
  12  -4  -3-107.715 577.054   5
 -12  -4   4 3882.64 806.615   3
  12  -4  -4 3667.84 815.490   5
 -12  -4   5 180.007 548.740   3
  12  -4  -5 912.095 622.142   5
 -12  -4   6 1311.97 567.953   3
  12  -4  -6 1319.77 616.197   5
 -12  -4   7 8151.27 968.625   3
  12  -4  -7 6498.90 1069.49   5
 -12  -5  -7-14.8453 724.190   3
 -12  -5  -6 489.355 708.940   3
  12   5  -6 261.179 388.672   4
  12  -5   6 858.165 617.404   5
 -12  -5  -5 770.164 752.407   3
  12  -5   5 1576.18 656.316   5
 -12  -5  -4 6126.19 1144.62   3
  12  -5   4 8512.91 1144.83   5
 -12  -5  -3 445.576 724.115   3
  12  -5   3 803.816 617.497   5
 -12  -5  -2 267.731 746.664   3
  12  -5   2-0.35585 489.762   5
 -12  -5  -1 2276.68 872.864   3
  12  -5   1 2893.59 761.167   5
 -12  -5   0-552.395 749.908   3
  12  -5   0-38.2157 493.210   5
 -12  -5   1 3023.77 867.810   3
  12  -5  -1 3257.35 792.001   5
 -12  -5   2-139.070 616.548   3
  12  -5  -2-657.917 636.164   5
 -12  -5   3 206.341 544.535   3
  12  -5  -3 91.2025 545.647   5
 -12  -5   4 6485.10 937.959   3
  12  -5  -4 6523.45 1020.32   5
 -12  -5   5 1549.92 612.029   3
  12  -5  -5 1538.67 671.254   5
 -12  -5   6 362.552 476.392   3
  12  -5  -6 940.053 617.447   5
 -12  -5   7 1395.85 545.836   3
 -12  -6  -5-39.7359 650.761   3
  12   6  -5-169.046 446.958   4
  12  -6   5 622.301 660.565   5
 -12  -6  -4 842.984 707.023   3
  12  -6   4 534.700 542.854   5
 -12  -6  -3 726.258 683.583   3
  12  -6   3 865.656 575.759   5
 -12  -6  -2 968.943 723.674   3
  12  -6   2 416.748 554.862   5
 -12  -6  -1 3479.56 904.767   3
  12  -6   1 2652.32 738.284   5
 -12  -6   0 148.933 620.850   3
  12  -6   0 248.919 526.200   5
 -12  -6   1 2519.50 785.416   3
  12  -6  -1 3239.80 819.129   5
 -12  -6   2 362.562 578.112   3
  12  -6  -2 369.196 506.169   5
 -12  -6   3 540.913 546.662   3
  12  -6  -3 733.805 527.726   5
 -12  -6   4 1453.84 627.856   3
  12  -6  -4 655.016 595.105   5
 -12  -6   5 311.105 494.135   3
  12  -6  -5 99.8409 537.033   5
 -12  -6   6 359.350 491.975   3
 -12  -6   7 1053.93 504.727   3
  12  -7   3 348.947 548.664   5
  12  -7   2 1591.19 660.700   5
  12  -7   1 32.0509 472.846   5
 -12  -7   0 3965.08 909.657   3
  12  -7   0 3757.40 831.637   5
 -12  -7   1-265.298 596.640   3
  12  -7  -1-211.650 542.400   5
 -12  -7   2 1074.73 627.863   3
  12  -7  -2 1004.60 585.990   5
 -12  -7   3 93.9528 540.811   3
 -12  -7   4 684.796 585.758   3
  13   0   0 3.40094 375.768   5
  13   0  -1 238.435 395.509   5
  13   0   1-481.236 428.938   5
  13   0  -2-154.000 460.887   5
  13   0   2 18.0991 391.252   5
  13   0  -3-29.1742 430.620   5
  13   0   3 179.295 406.806   5
  13   0   4 585.255 441.038   5
  13   0  -4 723.562 479.654   5
  13   0   5 3468.30 704.916   5
  13   0  -5 3500.57 700.155   5
  13   0   6 1845.56 599.129   5
  13   0  -6 2193.24 618.066   5
  13   0   7-413.976 559.169   5
  13   0  -7 727.588 512.464   5
  13   1  -8 3300.11 691.028   5
  13  -1   7-498.341 544.994   5
  13   1  -7 496.171 442.603   5
  13  -1   6 1907.37 607.971   5
  13   1  -6 2274.49 603.510   5
  13  -1   5 746.237 509.553   5
  13   1  -5 1100.01 476.754   5
  13  -1   4-282.674 449.059   5
  13   1  -4 197.074 407.475   5
  13   1  -3 1457.43 517.855   5
  13  -1   3 1503.76 549.207   5
  13   1  -2 1084.87 416.974   5
  13  -1   2 652.464 440.686   5
  13   1  -1-19.3718 357.354   5
  13  -1   1 127.353 411.342   5
  13   1   0 86.3566 379.285   5
  13  -1   0 122.888 443.512   5
  13  -1  -1 326.839 419.141   5
  13   1   1 428.292 428.240   5
  13  -1  -2 724.522 466.729   5
  13   1   2 1288.03 474.307   5
  13  -1  -3 1301.13 563.263   5
  13   1   3 1979.10 569.068   5
  13  -1  -4-175.942 516.701   5
  13   1   4 220.356 402.790   5
  13   1   5 511.991 442.312   5
  13  -1  -5 502.818 513.465   5
  13   1   6 1734.46 605.493   5
  13  -1  -6 2083.78 691.414   5
  13   1   7-174.290 547.216   5
  13  -1  -7-0.66178 501.733   5
  13   2  -8-299.756 471.297   5
  13   2  -7 3044.14 604.702   5
  13  -2   6 1170.45 553.111   5
  13   2  -6 710.225 427.528   5
  13  -2   5 3074.11 697.752   5
  13   2  -5 3197.94 597.740   5
  13  -2   4 699.310 562.154   5
  13   2  -4 92.1509 366.249   5
  13   2  -3 881.495 397.720   5
  13  -2   3 1271.99 539.234   5
  13   2  -2 769.409 384.441   5
  13  -2   2 1204.26 529.558   5
  13   2  -1 1391.38 476.999   5
  13  -2   1 1137.23 521.982   5
  13   2   0 4814.10 704.142   5
  13  -2   0 4877.55 816.261   5
  13  -2  -1 1230.84 528.076   5
  13   2   1 861.198 434.717   5
  13  -2  -2 174.279 481.888   5
  13   2   2 520.460 369.575   5
  13  -2  -3 2132.82 642.233   5
  13   2   3 1410.67 510.767   5
  13  -2  -4 511.166 534.565   5
  13   2   4 629.557 446.854   5
  13   2   5 2908.98 650.059   5
  13  -2  -5 3969.91 850.671   5
  13   2   6 921.908 496.843   5
  13  -2  -6 702.482 563.026   5
  13   2   7 1929.08 622.509   5
  13   2   8-80.5755 501.301   5
  13  -3   5 1091.35 574.108   5
  13  -3   4 1926.39 636.537   5
  13  -3   3 3113.21 712.029   5
  13   3  -3 3585.12 593.584   5
  13   3  -2 2385.39 521.484   5
  13  -3   2 2917.91 724.432   5
  13   3  -1 4479.46 654.543   5
  13  -3   1 4697.25 835.330   5
  13   3   0 864.266 397.100   5
  13  -3   0 832.195 533.617   5
  13  -3  -1 4704.87 829.278   5
  13   3   1 4315.87 662.623   5
  13  -3  -2 2944.70 745.379   5
  13   3   2 3104.36 605.836   5
 -13  -3   3 3305.71 806.989   3
  13  -3  -3 3891.43 835.688   5
  13   3   3 3774.26 660.040   5
 -13  -3   4 1759.05 666.027   3
  13  -3  -4 1589.09 649.874   5
  13   3   4 1660.23 543.335   5
 -13  -3   5 829.754 576.842   3
  13  -3  -5 900.072 562.032   5
  13   3   5 1169.49 494.354   5
 -13  -3   6 577.332 525.181   3
  13   3   6 614.644 443.591   5
  13   3   7 1310.73 567.857   5
  13   3   8 186.485 451.614   5
 -13  -4  -3 2581.38 975.585   3
  13  -4   3 1381.26 630.100   5
 -13  -4  -2 3923.85 1088.14   3
  13  -4   2 5496.56 927.422   5
 -13  -4  -1 3065.76 1001.72   3
  13  -4   1 3838.72 818.953   5
 -13  -4   0 2744.70 926.172   3
  13  -4   0 3903.13 817.990   5
 -13  -4   1 2239.72 816.815   3
  13  -4  -1 3256.40 779.718   5
 -13  -4   2 3881.00 927.719   3
  13  -4  -2 4942.60 897.298   5
 -13  -4   3 1639.69 718.970   3
  13  -4  -3 1826.51 694.082   5
 -13  -4   4 1727.59 655.492   3
 -13  -4   5 1357.95 611.427   3
 -13  -4   6 1313.06 556.017   3
 -13  -5   1 1865.89 745.210   3
 -13  -5   2 1679.34 665.463   3
 -13  -5   3 3801.10 842.321   3
 -13  -5   4-107.839 534.242   3
  14   0   0-175.200 386.118   5
  14   0  -1 34.0227 408.764   5
  14   0   1-147.394 396.821   5
  14   0  -2 3583.23 699.213   5
  14   0   2 5388.58 807.923   5
  14   0  -3 2002.72 596.677   5
  14   0   3 1826.06 562.156   5
  14   1  -4 96.7974 374.986   5
  14   1  -3 16.4112 434.905   5
  14   1  -2-189.537 447.643   5
  14   1  -1 5122.95 765.743   5
  14  -1   1 6720.83 914.873   5
  14   1   0 1930.72 535.523   5
  14  -1   0 2315.17 627.843   5
  14  -1  -1 6739.28 915.016   5
  14   1   1 6832.27 875.532   5
  14   1   2 472.909 456.318   5
  14   1   3 306.033 423.486   5
  14   2  -5 267.941 355.386   5
  14   2  -4 9502.17 965.292   5
  14   2  -3 2286.54 571.147   5
  14   2  -2 2188.43 543.149   5
  14   2  -1-175.340 437.510   5
  14   2   0 1464.63 508.541   5
  14   2   1 23.7296 364.868   5
  14   2   2 2054.46 564.019   5
  14   2   3 1060.78 490.253   5
  14   2   4 9223.49 1029.03   5
   0   0   0    0.00    0.00   0
TITL xl006 in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 0.71073   9.710956   9.762903  13.546137  90.0000  90.0000  90.0000
ZERR    1.00   0.000481   0.000432   0.000600   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H N O F S As
UNIT 8.00 32.00 4.00 12.00 48.00 4.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              97766
_shelx_res_file
;
TITL shelxt_a.res in P2(1)2(1)2(1)
    shelx.res
    created by SHELXL-2019/3 at 11:44:36 on 29-May-2024
CELL  0.71073   9.7110   9.7629  13.5461   90.000   90.000   90.000
ZERR     4.00   0.0005   0.0004   0.0006    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  C    H    N    O    F    S    AS
UNIT  8 36 4 12 48 4 8
MERG   2
OMIT     1   0   1
SHEL1000 0.7
FMAP   2
PLAN   20
SIZE     0.062   0.101   0.449
ACTA
BOND   $H
CONF
LIST   4
L.S.  10
TEMP  -161.00
WGHT    0.025800
FVAR       2.15319
MOLE  1
S1    6    0.643375    0.395148    0.291905    11.00000    0.01608    0.01131 =
         0.01331   -0.00296    0.00032    0.00129
O3    4    0.527384    0.475648    0.268272    11.00000    0.02740    0.01728 =
         0.02260   -0.00251   -0.00310    0.00734
O1    4    0.730395    0.451017    0.375134    11.00000    0.01965    0.02067 =
         0.02324   -0.01217   -0.00237   -0.00050
O2    4    0.747371    0.374234    0.210137    11.00000    0.02441    0.01652 =
         0.01909   -0.00140    0.00881   -0.00242
C1    1    0.595594    0.226245    0.319616    11.00000    0.01735    0.01383 =
         0.01446   -0.00263    0.00286   -0.00174
AFIX  23
H1A   2    0.530488    0.228241    0.375836    11.00000   -1.20000
H1B   2    0.545674    0.188079    0.262136    11.00000   -1.20000
AFIX   0
C2    1    0.712849    0.130049    0.345314    11.00000    0.02426    0.01522 =
         0.01072   -0.00026    0.00047    0.00178
AFIX  23
H2A   2    0.778779    0.178859    0.388555    11.00000   -1.20000
H2B   2    0.675542    0.051510    0.383022    11.00000   -1.20000
AFIX   0
N1    3    0.788297    0.076921    0.257013    11.00000    0.01899    0.02054 =
         0.01386    0.00150   -0.00147    0.00764
AFIX 137
H3B   2    0.727203    0.038915    0.214066    11.00000   -1.50000
H3C   2    0.850270    0.012387    0.276398    11.00000   -1.50000
H3A   2    0.833325    0.147135    0.226845    11.00000   -1.50000
AFIX   0
H1    2    0.687089    0.487345    0.412247    11.00000    0.04366
H2    2    0.791797    0.435316    0.202851    11.00000    0.03464
MOLE  2
AS1   7    0.467186    0.715232    0.504949    11.00000    0.01186    0.01486 =
         0.00958   -0.00084   -0.00041    0.00187
F1    5    0.584234    0.577882    0.498751    11.00000    0.02328    0.02472 =
         0.02518    0.00163    0.00387    0.01070
F5    5    0.567499    0.786391    0.595268    11.00000    0.02810    0.02993 =
         0.02448   -0.00702   -0.01286   -0.00181
F2    5    0.371996    0.636944    0.414128    11.00000    0.02724    0.03503 =
         0.02131   -0.00982   -0.01054    0.00074
F4    5    0.379330    0.623364    0.592071    11.00000    0.02768    0.03685 =
         0.01916    0.00563    0.00925   -0.00468
F6    5    0.353694    0.846553    0.511308    11.00000    0.03017    0.02846 =
         0.03684   -0.00722   -0.00239    0.01891
F3    5    0.560311    0.796489    0.415490    11.00000    0.03242    0.03798 =
         0.02687    0.01530    0.00624   -0.00075
MOLE  3
AS2   7    0.851050    0.737330    0.136314    11.00000    0.02224    0.01585 =
         0.01432   -0.00337   -0.00410    0.00355
F11   5    0.964298    0.708230    0.042113    11.00000    0.05146    0.03461 =
         0.02033   -0.00255    0.01278   -0.00668
F8    5    0.739029    0.761618    0.232093    11.00000    0.02290    0.05432 =
         0.03575   -0.02215    0.00565    0.00338
F12   5    0.728658    0.642404    0.076518    11.00000    0.02824    0.06510 =
         0.05408   -0.04063   -0.01184    0.00348
F7    5    0.908933    0.585962    0.191702    11.00000    0.03814    0.02794 =
         0.03172    0.01002    0.00210    0.01006
F9    5    0.975347    0.824443    0.199049    11.00000    0.04018    0.04361 =
         0.02823   -0.01121    0.00097   -0.01857
F10   5    0.795884    0.883375    0.082604    11.00000    0.11389    0.03693 =
         0.04293    0.00013   -0.02559    0.04014
HKLF 4
REM  shelxt_a.res in P2(1)2(1)2(1)
REM wR2 = 0.0617, GooF = S = 1.011, Restrained GooF = 1.011 for all data
REM R1 = 0.0344 for 3424 Fo > 4sig(Fo) and 0.0445 for all 3910 data
REM 199 parameters refined using 0 restraints
END
WGHT      0.0254      0.0000
REM Highest difference peak  0.756,  deepest hole -0.614,  1-sigma level  0.114
Q1    1   0.9438  0.8859  0.1699  11.00000  0.05    0.76
Q2    1   0.7471  0.5858  0.1090  11.00000  0.05    0.71
Q3    1   0.4687  0.7164  0.4325  11.00000  0.05    0.61
Q4    1   0.8185  0.9036  0.0726  11.00000  0.05    0.58
Q5    1   0.8478  0.8192  0.0982  11.00000  0.05    0.57
Q6    1   0.9192  0.7943  0.1483  11.00000  0.05    0.53
Q7    1   0.8473  0.7436  0.2011  11.00000  0.05    0.48
Q8    1   0.3717  0.5827  0.5458  11.00000  0.05    0.48
Q9    1   0.9577  0.7977  0.0633  11.00000  0.05    0.47
Q10   1   0.7634  0.8124  0.0509  11.00000  0.05    0.46
Q11   1   0.8838  0.7533  0.0167  11.00000  0.05    0.45
Q12   1   0.8617  0.6593  0.1761  11.00000  0.05    0.44
Q13   1   0.5272  0.4673  0.2221  11.00000  0.05    0.43
Q14   1   0.7243  0.8382  0.1200  11.00000  0.05    0.43
Q15   1   0.4688  0.7149  0.5687  11.00000  0.05    0.43
Q16   1   0.6962  0.6794  0.0886  11.00000  0.05    0.43
Q17   1   0.5237  0.2380  0.1724  11.00000  0.05    0.42
Q18   1   0.8694  0.8242  0.1779  11.00000  0.05    0.42
Q19   1   0.9545  0.6507  0.2145  11.00000  0.05    0.42
Q20   1   0.9735  0.6370  0.1830  11.00000  0.05    0.41
;
_shelx_res_checksum              36116
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
S S1 0.64337(14) 0.39515(11) 0.29191(9) 0.0136(2) Uani d 1 . .
O O3 0.5274(4) 0.4756(3) 0.2683(3) 0.0224(8) Uani d 1 . .
O O1 0.7304(4) 0.4510(4) 0.3751(3) 0.0212(8) Uani d 1 . .
O O2 0.7474(4) 0.3742(4) 0.2101(3) 0.0200(8) Uani d 1 . .
C C1 0.5956(5) 0.2262(5) 0.3196(3) 0.0152(9) Uani d 1 . .
H H1A 0.530488 0.228241 0.375836 0.018 Uiso calc 1 . .
H H1B 0.545674 0.188079 0.262136 0.018 Uiso calc 1 . .
C C2 0.7128(5) 0.1300(5) 0.3453(4) 0.0167(10) Uani d 1 . .
H H2A 0.778779 0.178859 0.388555 0.020 Uiso calc 1 . .
H H2B 0.675542 0.051510 0.383022 0.020 Uiso calc 1 . .
N N1 0.7883(5) 0.0769(4) 0.2570(3) 0.0178(9) Uani d 1 . .
H H3B 0.727203 0.038915 0.214066 0.027 Uiso calc 1 . .
H H3C 0.850270 0.012387 0.276398 0.027 Uiso calc 1 . .
H H3A 0.833325 0.147135 0.226845 0.027 Uiso calc 1 . .
H H1 0.687(8) 0.487(7) 0.412(5) 0.04(2) Uiso d 1 . .
H H2 0.792(7) 0.435(6) 0.203(5) 0.03(2) Uiso d 1 . .
As As1 0.46719(5) 0.71523(4) 0.50495(3) 0.01210(10) Uani d 1 . .
F F1 0.5842(3) 0.5779(3) 0.4988(2) 0.0244(6) Uani d 1 . .
F F5 0.5675(3) 0.7864(3) 0.5953(2) 0.0275(7) Uani d 1 . .
F F2 0.3720(4) 0.6369(3) 0.4141(2) 0.0279(8) Uani d 1 . .
F F4 0.3793(3) 0.6234(3) 0.5921(2) 0.0279(8) Uani d 1 . .
F F6 0.3537(4) 0.8466(3) 0.5113(2) 0.0318(7) Uani d 1 . .
F F3 0.5603(4) 0.7965(3) 0.4155(2) 0.0324(8) Uani d 1 . .
As As2 0.85105(6) 0.73733(5) 0.13631(4) 0.01747(12) Uani d 1 . .
F F11 0.9643(4) 0.7082(3) 0.0421(2) 0.0355(8) Uani d 1 . .
F F8 0.7390(3) 0.7616(4) 0.2321(2) 0.0377(9) Uani d 1 . .
F F12 0.7287(4) 0.6424(4) 0.0765(3) 0.0491(11) Uani d 1 . .
F F7 0.9089(4) 0.5860(3) 0.1917(2) 0.0326(9) Uani d 1 . .
F F9 0.9753(4) 0.8244(4) 0.1990(2) 0.0373(9) Uani d 1 . .
F F10 0.7959(5) 0.8834(4) 0.0826(3) 0.0646(15) Uani 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
S1 0.0161(6) 0.0113(5) 0.0133(5) 0.0013(5) 0.0003(5) -0.0030(4)
O3 0.027(2) 0.0173(17) 0.023(2) 0.0073(16) -0.0031(17) -0.0025(14)
O1 0.020(2) 0.0207(18) 0.023(2) -0.0005(14) -0.0024(17) -0.0122(16)
O2 0.024(2) 0.0165(18) 0.0191(19) -0.0024(15) 0.0088(16) -0.0014(15)
C1 0.017(2) 0.014(2) 0.014(2) -0.0017(19) 0.0029(17) -0.0026(18)
C2 0.024(3) 0.015(2) 0.011(2) 0.0018(18) 0.000(2) -0.0003(18)
N1 0.019(2) 0.021(2) 0.014(2) 0.0076(17) -0.0015(17) 0.0015(17)
As1 0.0119(2) 0.0149(2) 0.0096(2) 0.00187(17) -0.0004(2) -0.00084(18)
F1 0.0233(16) 0.0247(14) 0.0252(16) 0.0107(11) 0.0039(15) 0.0016(14)
F5 0.0281(19) 0.0299(17) 0.0245(15) -0.0018(15) -0.0129(14) -0.0070(13)
F2 0.027(2) 0.0350(18) 0.0213(16) 0.0007(15) -0.0105(14) -0.0098(14)
F4 0.028(2) 0.0369(18) 0.0192(16) -0.0047(15) 0.0092(14) 0.0056(13)
F6 0.0302(18) 0.0285(15) 0.0368(19) 0.0189(14) -0.0024(18) -0.0072(15)
F3 0.032(2) 0.0380(19) 0.0269(16) -0.0007(16) 0.0062(15) 0.0153(15)
As2 0.0222(3) 0.0159(2) 0.0143(2) 0.00355(19) -0.0041(2) -0.00337(19)
F11 0.051(2) 0.0346(18) 0.0203(15) -0.0067(17) 0.0128(16) -0.0026(14)
F8 0.0229(18) 0.054(2) 0.0357(19) 0.0034(17) 0.0056(15) -0.0222(17)
F12 0.028(2) 0.065(3) 0.054(3) 0.0035(18) -0.0118(19) -0.041(2)
F7 0.038(2) 0.0279(18) 0.0317(19) 0.0101(15) 0.0021(16) 0.0100(14)
F9 0.040(2) 0.044(2) 0.0282(18) -0.0186(17) 0.0010(17) -0.0112(15)
F10 0.114(4) 0.037(2) 0.043(2) 0.040(2) -0.026(3) 0.0001(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
O3 S1 O1 . . 114.5(2) ?
O3 S1 O2 . . 116.2(2) ?
O1 S1 O2 . . 102.8(2) ?
O3 S1 C1 . . 111.2(2) ?
O1 S1 C1 . . 109.1(2) ?
O2 S1 C1 . . 101.9(2) ?
S1 O1 H1 . . 111(6) ?
S1 O2 H2 . . 112(5) ?
C2 C1 S1 . . 115.6(4) ?
C2 C1 H1A . . 108.4 ?
S1 C1 H1A . . 108.4 ?
C2 C1 H1B . . 108.4 ?
S1 C1 H1B . . 108.4 ?
H1A C1 H1B . . 107.4 ?
N1 C2 C1 . . 113.5(4) ?
N1 C2 H2A . . 108.9 ?
C1 C2 H2A . . 108.9 ?
N1 C2 H2B . . 108.9 ?
C1 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.7 ?
C2 N1 H3B . . 109.5 ?
C2 N1 H3C . . 109.5 ?
H3B N1 H3C . . 109.5 ?
C2 N1 H3A . . 109.5 ?
H3B N1 H3A . . 109.5 ?
H3C N1 H3A . . 109.5 ?
F6 As1 F3 . . 91.67(16) ?
F6 As1 F4 . . 92.14(16) ?
F3 As1 F4 . . 175.98(16) ?
F6 As1 F5 . . 91.53(16) ?
F3 As1 F5 . . 90.99(15) ?
F4 As1 F5 . . 90.20(16) ?
F6 As1 F2 . . 91.32(15) ?
F3 As1 F2 . . 89.05(17) ?
F4 As1 F2 . . 89.57(15) ?
F5 As1 F2 . . 177.14(16) ?
F6 As1 F1 . . 179.56(16) ?
F3 As1 F1 . . 88.74(15) ?
F4 As1 F1 . . 87.45(15) ?
F5 As1 F1 . . 88.61(15) ?
F2 As1 F1 . . 88.53(15) ?
F10 As2 F9 . . 91.0(2) ?
F10 As2 F11 . . 91.31(19) ?
F9 As2 F11 . . 89.97(18) ?
F10 As2 F8 . . 90.5(2) ?
F9 As2 F8 . . 90.17(16) ?
F11 As2 F8 . . 178.22(17) ?
F10 As2 F12 . . 91.9(2) ?
F9 As2 F12 . . 177.1(2) ?
F11 As2 F12 . . 90.20(17) ?
F8 As2 F12 . . 89.56(18) ?
F10 As2 F7 . . 179.7(2) ?
F9 As2 F7 . . 88.86(18) ?
F11 As2 F7 . . 88.46(16) ?
F8 As2 F7 . . 89.78(17) ?
F12 As2 F7 . . 88.21(19) ?
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
S1 O3 . 1.410(4) ?
S1 O1 . 1.511(4) ?
S1 O2 . 1.513(4) ?
S1 C1 . 1.754(5) ?
O1 H1 . 0.75(6) ?
O2 H2 . 0.74(6) ?
C1 C2 . 1.516(7) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 N1 . 1.496(6) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
N1 H3B . 0.9100 ?
N1 H3C . 0.9100 ?
N1 H3A . 0.9100 ?
As1 F6 . 1.693(3) ?
As1 F3 . 1.708(3) ?
As1 F4 . 1.710(3) ?
As1 F5 . 1.711(3) ?
As1 F2 . 1.718(3) ?
As1 F1 . 1.760(3) ?
As2 F10 . 1.688(3) ?
As2 F9 . 1.704(3) ?
As2 F11 . 1.708(3) ?
As2 F8 . 1.710(3) ?
As2 F12 . 1.711(3) ?
As2 F7 . 1.750(3) ?
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
O3 S1 C1 C2 . . . . 179.5(3) ?
O1 S1 C1 C2 . . . . -53.3(4) ?
O2 S1 C1 C2 . . . . 55.0(4) ?
S1 C1 C2 N1 . . . . -79.7(5) ?