#------------------------------------------------------------------------------
#$Date: 2022-09-13 03:48:08 +0200 (Tue, 13 Sep 2022) $
#$Revision: 277787 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022663.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_2022663
loop_
_publ_author_name
'Kayukova, Lyudmila A.'
'Vologzhanina, Anna V.'
'Yergaliyeva, Elmira M.'
'Baitursynova, Gulnur P.'
'Shulgau, Zarina T.'
'Sergazy, Shynggys'
_publ_section_title
;
 Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium
 tosylates and the product of <i>O</i>-tosylation of
 \b-(benzimidazol-1-yl)propioamidoxime
;
_journal_coeditor_code           ZO3026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622008464
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C7 H14 N3 O +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C7 H14 N3 O +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C14 H23 N3 O5 S'
_chemical_formula_weight         345.41
_chemical_name_common
;
2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate monohydrate
;
_chemical_name_systematic
;
2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium
4-methylbenzenesulfonate monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2022(5)
_cell_length_b                   6.3857(4)
_cell_length_c                   34.166(2)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    120
_cell_measurement_theta_max      35.35
_cell_measurement_theta_min      2.51
_cell_volume                     1681.35(18)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            29410
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.279
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         7804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0100P)^2^+2.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                6412
_reflns_number_total             7804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3026sup1.cif
_cod_data_source_block           7H2O
_cod_original_cell_volume        1681.33(18)
_cod_database_code               2022663
_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   0.933
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_file
;
  1  0 -1  -0.10  0.10
 -1  0  1  -0.30  0.10
 -1  0  1  -0.10  0.20
  1  0 -1  -0.20  0.10
 -2  0  2 493.35  13.50
 -2  0  2 496.05  13.80
  2  0 -2 511.25  13.40
 -3  0  3  0.60  0.60
 -4  0  4  21.00  1.00
 -4  0  4  18.80  1.50
  4  0 -4  22.20  0.90
 -5  0  5  -0.10  0.70
 -5  0  5  1.30  0.40
 -6  0  6 473.95  13.30
 -6  0  6 453.75  14.20
  6  0 -6 477.25  13.00
 -7  0  7  2.20  0.60
  7  0 -7  1.80  0.50
  7  0 -7  1.70  1.20
 -8  0  8  0.80  0.60
  8  0 -8  1.40  1.20
 -9  0  9  0.60  0.70
  9  0 -9  2.30  1.30
 10  0 -10  10.30  2.10
 -10  0 10  8.10  1.40
 11  0 -11  1.40  1.60
 -11  0 11  -0.30  1.00
 12  0 -12  0.70  2.00
 -12  0 12  1.60  1.30
 13  0 -13  -1.30  1.80
 -13  0 13  -1.10  1.30
  0 -1  0  -0.70  0.20
  0  1  0  -0.50  0.30
  0  1  0  -0.40  0.10
 -1 -1  1 203.18  5.70
  1  1 -1 206.78  5.70
  1  1 -1 204.48  5.70
 -1  1  1 200.38  5.80
 -1  1  1 201.28  5.60
 -1  1  1 198.48  5.60
 -2 -1  2  34.20  1.30
 -2  1  2  30.30  1.30
  2  1 -2  31.30  1.40
  2  1 -2  33.40  1.10
 -2  1  2  32.60  1.20
 -2  1  2  27.50  1.30
 -3 -1  3  5.20  0.60
 -3  1  3  4.90  0.50
  3  1 -3  4.00  0.70
  3  1 -3  5.90  0.50
 -3  1  3  8.10  0.50
 -3  1  3  4.60  0.70
 -4 -1  4  0.50  0.40
 -4  1  4  0.60  0.60
 -4  1  4  0.90  0.30
  4  1 -4  -0.90  0.60
  4  1 -4  0.70  0.30
 -5 -1  5  34.00  1.60
  5 -1 -5  34.90  1.60
  5  1 -5  33.60  1.40
  5  1 -5  32.80  2.00
 -5  1  5  35.60  1.50
 -5  1  5  33.60  2.10
 -6 -1  6 349.77  9.90
  6 -1 -6 344.77  9.70
 -6  1  6 344.17  10.80
  6  1 -6 317.57  9.50
  6  1 -6 326.77  10.60
 -6  1  6 345.07  9.90
  7 -1 -7  4.50  0.70
 -7 -1  7  5.80  1.00
 -7  1  7  6.40  1.50
 -7  1  7  4.00  0.80
  7  1 -7  4.30  1.30
  8 -1 -8 175.78  6.80
 -8 -1  8 166.78  5.70
 -8  1  8 169.78  5.80
  8  1 -8 162.48  6.70
  9 -1 -9  12.60  2.10
 -9 -1  9  13.00  1.40
 -9  1  9  10.80  1.40
  9  1 -9  13.20  2.10
 10 -1 -10  33.60  3.50
 -10 -1 10  33.10  2.30
 10  1 -10  32.90  3.30
 -10  1 10  30.30  2.40
 -11 -1 11  10.90  1.70
 11 -1 -11  12.40  2.50
 -11  1 11  11.50  1.80
 11  1 -11  10.90  2.50
 -12 -1 12  -0.20  1.10
 12 -1 -12  -2.30  1.60
 12  1 -12  -0.10  1.80
 -12  1 12  -0.20  1.20
 13 -1 -13  12.10  3.10
 -13 -1 13  10.40  2.00
 13  1 -13  10.40  3.10
  0 -2  0 1637.34  44.30
  0  2  0 1661.13  44.10
  0  2  0 1664.03  44.50
 -1 -2  1 174.38  5.30
  1 -2 -1 179.08  5.20
 -1  2  1 178.78  5.10
  1  2 -1 180.18  5.40
 -1  2  1 178.28  5.50
  1  2 -1 181.18  5.10
 -2 -2  2  68.89  2.50
  2  2 -2  74.09  2.50
 -2  2  2  69.49  2.40
 -2  2  2  72.29  2.40
 -2  2  2  68.79  2.60
  2  2 -2  71.69  2.40
 -3 -2  3 271.17  8.00
 -3  2  3 275.47  7.90
  3  2 -3 281.77  7.80
  3  2 -3 272.87  8.10
 -3  2  3 271.87  8.10
 -3  2  3 268.67  8.10
 -4 -2  4 127.19  4.30
  4  2 -4 126.09  4.40
 -4  2  4 132.69  4.50
 -4  2  4 124.99  4.30
 -4  2  4 122.09  4.10
  4  2 -4 131.79  4.00
 -5 -2  5  87.59  3.40
  5  2 -5  92.99  3.00
 -5  2  5  82.29  3.60
  5  2 -5  95.39  3.70
 -5  2  5  92.29  3.40
 -5  2  5  86.19  3.20
 -6 -2  6  46.60  2.30
 -6  2  6  48.80  2.80
  6  2 -6  47.00  2.60
  6  2 -6  45.00  1.80
 -6  2  6  42.60  2.10
  7 -2 -7  28.30  1.80
 -7 -2  7  25.80  1.80
 -7  2  7  31.50  1.80
 -7  2  7  31.30  2.70
  7  2 -7  35.20  2.60
 -8 -2  8  77.89  3.50
  8 -2 -8  87.79  3.50
  8  2 -8  84.69  4.20
 -8  2  8  80.29  4.30
 -8  2  8  79.49  3.60
 -9 -2  9  37.30  2.30
  9 -2 -9  39.40  3.20
  9  2 -9  31.90  2.80
 -9  2  9  36.60  2.50
 10 -2 -10  -1.00  1.30
 -10 -2 10  -1.20  0.70
 10  2 -10  -1.10  1.40
 -10  2 10  0.80  1.00
 11 -2 -11  17.70  2.90
 -11 -2 11  12.00  1.70
 -11  2 11  12.30  2.00
 11  2 -11  19.10  3.20
 12 -2 -12  1.70  1.90
 -12 -2 12  0.10  1.10
 12  2 -12  -1.40  1.90
 -13 -2 13  6.10  1.70
 13 -2 -13  5.70  3.10
  0 -3  0  0.70  0.50
  0  3  0  0.70  0.50
  0  3  0  -0.10  0.20
  1 -3 -1 102.29  3.50
 -1 -3  1  99.09  3.60
 -1  3  1 104.89  3.80
 -1  3  1 104.19  3.20
  1  3 -1 105.89  3.20
  1  3 -1 106.69  3.70
  2 -3 -2 277.57  8.10
 -2 -3  2 267.87  8.20
 -2  3  2 274.07  7.90
 -2  3  2 278.77  8.40
  2  3 -2 276.97  8.20
  2  3 -2 267.97  7.90
  3 -3 -3 214.08  6.40
 -3 -3  3 204.28  6.50
  3  3 -3 203.48  6.40
 -3  3  3 212.58  6.80
  3  3 -3 206.68  6.40
 -3  3  3 212.18  6.40
 -4 -3  4  37.00  2.00
 -4  3  4  36.00  1.80
 -4  3  4  33.60  1.90
  4  3 -4  33.60  1.80
  4  3 -4  35.60  1.70
 -4  3  4  36.20  2.00
 -5 -3  5  3.50  0.80
  5  3 -5  2.90  0.90
 -5  3  5  2.90  0.90
 -5  3  5  3.60  0.80
 -5  3  5  4.00  0.90
  5  3 -5  3.80  0.70
 -6 -3  6 108.59  4.30
 -6  3  6 109.79  4.70
 -6  3  6 111.79  4.30
  6  3 -6 112.09  4.50
 -6  3  6 108.19  4.20
  6  3 -6 119.39  3.90
 -7 -3  7  8.40  1.30
 -7  3  7  8.40  1.20
  7  3 -7  10.60  1.70
 -7  3  7  8.90  1.60
 -7  3  7  6.70  1.10
 -8 -3  8 194.78  6.90
  8 -3 -8 206.28  7.00
 -8  3  8 198.78  7.10
  8  3 -8 209.48  7.60
 -8  3  8 197.48  7.70
 -9 -3  9  2.80  1.20
  9 -3 -9  2.70  1.50
 -9  3  9  3.40  1.10
  9  3 -9  1.30  1.50
 10 -3 -10  5.90  1.90
 -10 -3 10  2.10  1.10
 10  3 -10  1.80  1.50
 -10  3 10  3.50  1.20
 11 -3 -11  3.20  1.60
 -11 -3 11  7.10  1.50
 -11  3 11  5.40  1.70
 11  3 -11  5.60  2.20
 12 -3 -12  14.20  2.80
 -12 -3 12  13.20  1.90
 12  3 -12  14.70  2.70
  0 -4  0  61.39  2.70
  0  4  0  60.99  2.90
  0  4  0  62.29  2.10
 -1 -4  1  1.60  0.70
  1 -4 -1  2.60  0.70
 -1  4  1  2.10  0.80
 -1  4  1  2.30  0.50
  1  4 -1  3.20  0.80
  1  4 -1  2.30  0.40
 -2 -4  2  4.00  0.80
  2 -4 -2  4.60  0.80
  2  4 -2  3.40  0.50
 -2  4  2  3.40  0.60
 -2  4  2  3.90  1.00
  2  4 -2  3.90  0.90
 -3 -4  3 166.68  5.80
  3 -4 -3 173.38  5.60
 -3  4  3 167.78  5.40
  3  4 -3 165.68  5.70
  3  4 -3 169.68  5.40
 -3  4  3 169.38  6.00
  4 -4 -4  2.70  0.70
 -4 -4  4  3.40  0.90
  4  4 -4  3.70  0.80
 -4  4  4  3.50  0.90
  4  4 -4  4.90  0.90
 -4  4  4  2.50  1.00
  5 -4 -5  69.79  3.00
 -5 -4  5  67.29  3.30
 -5  4  5  64.79  3.20
  5  4 -5  69.09  2.90
  5  4 -5  67.79  3.10
 -5  4  5  63.59  3.20
 -6 -4  6  68.59  3.40
 -6  4  6  63.69  3.30
  6  4 -6  74.39  3.40
 -6  4  6  77.39  3.70
 -6  4  6  71.09  3.40
  6  4 -6  81.19  3.20
 -7 -4  7  38.10  2.70
  7  4 -7  40.70  2.70
 -7  4  7  39.30  2.60
 -7  4  7  45.40  3.00
 -7  4  7  39.90  2.50
 -8 -4  8  14.60  1.90
  8  4 -8  13.00  2.00
 -8  4  8  15.30  1.90
 -8  4  8  16.50  2.30
 -9 -4  9  0.30  1.00
  9 -4 -9  0.40  1.30
  9 -4 -9  2.20  1.10
 -9  4  9  -0.10  1.20
  9  4 -9  1.50  1.40
 10 -4 -10  30.20  3.20
 -10 -4 10  23.20  2.40
 10  4 -10  22.70  3.00
 -10  4 10  22.30  2.80
 11 -4 -11  34.40  3.90
 -11 -4 11  26.40  2.90
 11  4 -11  32.20  3.80
 12 -4 -12  8.60  2.60
 -12 -4 12  7.40  2.00
 12  4 -12  7.80  2.40
  0 -5  0  -0.20  0.60
  0  5  0  0.00  0.30
  0  5  0  0.20  0.70
 -1 -5  1  22.00  1.70
  1 -5 -1  21.10  1.60
 -1  5  1  22.80  1.90
 -1  5  1  22.80  1.20
  1  5 -1  22.50  1.90
  1  5 -1  22.40  1.10
 -2 -5  2  26.10  2.00
  2 -5 -2  25.80  1.80
 -2  5  2  23.40  2.00
 -2  5  2  23.40  1.40
  2  5 -2  24.40  1.40
  2  5 -2  26.50  2.00
  3 -5 -3  2.20  0.80
 -3 -5  3  1.50  0.80
 -3  5  3  1.10  0.70
  3  5 -3  0.50  0.80
 -3  5  3  1.10  0.90
  3  5 -3  1.00  0.50
 -4 -5  4  -1.00  0.70
  4 -5 -4  0.50  0.70
 -4  5  4  -0.40  0.80
 -4  5  4  -0.30  0.90
  4  5 -4  0.50  0.80
  4  5 -4  0.60  0.60
 -5 -5  5 135.99  5.50
  5 -5 -5 130.89  5.20
  5  5 -5 128.39  5.20
 -5  5  5 143.99  5.20
 -5  5  5 138.79  5.60
  5  5 -5 148.39  5.30
 -6 -5  6  38.30  2.80
  6 -5 -6  42.10  2.40
  6  5 -6  41.80  2.60
 -6  5  6  42.30  2.60
 -6  5  6  39.20  2.70
  7 -5 -7  6.10  1.30
 -7 -5  7  4.90  1.30
 -7  5  7  4.10  1.30
 -7  5  7  5.80  1.50
  7  5 -7  6.90  1.40
  8 -5 -8  2.60  1.10
 -8 -5  8  -0.10  1.20
  8  5 -8  1.30  1.20
 -8  5  8  -0.20  1.30
 -8  5  8  0.80  1.00
  9 -5 -9  2.30  1.10
  9 -5 -9  6.60  1.70
  9 -5 -9  4.40  1.60
 -9 -5  9  3.80  1.40
  9  5 -9  5.30  1.60
 10 -5 -10  2.80  1.90
 -10 -5 10  6.80  1.70
 10  5 -10  8.60  2.00
 -11 -5 11  17.50  2.50
 11  5 -11  16.70  2.70
  0 -6  0  1.40  1.00
  0  6  0  -0.10  0.80
 -1 -6  1  91.19  4.20
  1 -6 -1  82.79  3.90
 -1  6  1  82.29  4.20
  1  6 -1  81.69  4.10
  2 -6 -2  64.19  3.30
 -2 -6  2  64.39  3.50
  2  6 -2  64.79  3.50
 -2  6  2  59.49  3.50
  3 -6 -3  47.00  2.70
 -3 -6  3  44.20  3.00
  3  6 -3  47.10  2.20
  3  6 -3  43.30  2.80
 -3  6  3  41.80  3.10
  4 -6 -4  1.00  0.80
 -4 -6  4  1.40  1.10
 -4  6  4  1.20  1.10
  4  6 -4  1.50  1.00
  4  6 -4  2.10  0.70
 -5 -6  5  11.70  1.90
  5 -6 -5  9.70  1.40
  5  6 -5  11.30  1.50
  5  6 -5  13.10  1.80
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  4 -1 -52  2.60  2.20
 -4 -1 52  3.30  1.80
 -4  1 52  3.80  2.00
  4  1 -52  4.00  2.30
  3 -1 -51  7.40  2.40
 -3 -1 51  5.40  2.10
  3  1 -51  9.40  2.90
 -3  1 51  5.90  2.10
 -2 -1 50  54.69  5.00
  2 -1 -50  55.79  4.20
 -2  1 50  59.69  4.20
  2  1 -50  62.49  4.90
  1 -1 -49  2.70  1.90
 -1  1 49  1.00  1.30
  1  1 -49  3.60  2.10
  0 -1 -48  1.10  1.80
  0  1 48  1.70  1.30
  0  1 -48  1.20  1.80
  1  1 47  3.20  1.50
  2  1 46  2.80  1.50
  3  1 45  10.70  2.20
  4  1 44  -1.00  1.00
 -6  2 54  18.40  3.90
  5 -2 -53  0.50  1.80
  5  2 -53  -0.70  2.00
 -5  2 53  0.90  1.90
  4 -2 -52  1.10  2.10
  4  2 -52  -1.70  1.80
 -4  2 52  0.00  1.50
  3 -2 -51  -0.30  1.60
  3  2 -51  -0.50  1.80
 -3  2 51  2.20  1.70
  2 -2 -50  1.20  1.90
 -2  2 50  3.50  1.70
  2  2 -50  -0.20  2.00
  1 -2 -49  5.30  1.90
 -1  2 49  3.00  1.50
  1  2 -49  2.60  2.20
  0  2 48  21.20  3.00
  0  2 -48  20.90  3.80
  1  2 47  43.80  3.70
  2  2 46  0.20  1.40
  3  2 45  1.70  1.40
  4 -3 -52  7.50  2.60
 -4  3 52  7.50  2.40
  4  3 -52  5.20  2.70
  3 -3 -51  47.60  4.20
  3  3 -51  59.49  6.60
 -3  3 51  54.19  5.40
  2 -3 -50  15.00  2.80
  2  3 -50  16.60  3.60
 -2  3 50  14.20  2.90
  1 -3 -49  5.70  2.00
  1  3 -49  4.90  2.60
 -1  3 49  8.70  2.30
  0  3 -48  -1.30  1.80
  0  3 48  0.10  1.30
  1  3 47  3.00  1.70
 -1  3 -47  -1.20  1.80
  2  3 46  3.00  1.70
  3 -4 -51  18.20  2.70
  2 -4 -50  30.40  3.80
  2  4 -50  32.00  5.30
 -1  4 49  2.90  1.70
  1  4 -49  2.50  2.40
  0  4 -48  8.30  3.20
 -1  4 -47  6.70  3.00
 -6  0 55  1.00  1.90
 -5  0 54  0.50  1.80
  5  0 -54  2.20  2.20
 -4  0 53  1.90  1.80
  4  0 -53  -2.80  1.80
  3  0 -52  -2.00  1.60
 -3  0 52  0.80  1.40
 -2  0 51  1.10  1.30
  2  0 -51  1.30  1.90
 -1  0 50  1.40  1.40
  1  0 -50  -3.40  1.60
  0  0 49  1.30  1.30
  0  0 -49  -1.10  1.90
  1  0 48  26.80  2.90
  2  0 47  0.00  1.00
  3  0 46  15.80  2.40
  4  0 45  -0.50  1.00
 -6  1 55  3.10  2.40
  5 -1 -54  4.50  2.60
  5  1 -54  -0.70  2.30
 -5  1 54  4.70  2.20
  4 -1 -53  1.90  1.90
  4  1 -53  1.50  2.30
 -4  1 53  0.90  1.60
  3 -1 -52  4.10  2.20
 -3  1 52  5.60  2.10
  3  1 -52  2.30  2.20
  2 -1 -51  3.80  2.30
  2  1 -51  4.10  2.30
 -2  1 51  3.90  1.60
  1 -1 -50  17.30  3.50
 -1  1 50  28.10  3.40
  1  1 -50  25.80  3.70
  0  1 49  4.20  1.70
  0  1 -49  -1.40  1.90
  1  1 48  10.80  2.30
  2  1 47  10.90  2.30
  3  1 46  1.00  1.20
  5 -2 -54  1.60  2.10
 -5  2 54  6.80  2.60
  4 -2 -53  17.80  3.20
  4  2 -53  15.70  3.90
 -4  2 53  12.00  2.80
  3 -2 -52  10.70  2.50
  3  2 -52  6.20  2.70
 -3  2 52  6.90  2.10
  2 -2 -51  1.70  2.20
  2  2 -51  5.80  2.80
 -2  2 51  6.30  2.10
  1 -2 -50  0.60  1.90
 -1  2 50  2.60  1.30
  1  2 -50  3.40  2.30
  0  2 49  -0.40  0.90
  0  2 -49  1.20  1.90
  1  2 48  69.79  4.90
  2  2 47  1.60  1.40
  4 -3 -53  18.70  3.30
  3 -3 -52  19.40  3.10
  3  3 -52  17.60  3.90
 -3  3 52  20.30  3.50
  2 -3 -51  3.80  2.20
  2  3 -51  2.40  2.20
 -2  3 51  2.30  1.50
 -1  3 50  14.80  2.90
  1  3 -50  13.30  3.30
  0  3 49  7.20  1.90
  0  3 -49  5.70  2.70
  1  3 48  2.90  1.40
 -1  3 -48  3.50  2.70
  2 -4 -51  -2.50  1.90
 -6  0 56  0.70  2.00
 -5  0 55  -1.90  1.60
  5  0 -55  -1.20  2.20
  4  0 -54  1.10  2.20
 -4  0 54  0.60  1.60
  3  0 -53  -2.10  1.80
 -3  0 53  -1.50  1.20
  2  0 -52  43.20  4.80
 -2  0 52  38.80  3.50
 -1  0 51  3.50  1.60
  1  0 -51  -0.80  1.80
  0  0 50  20.30  2.70
  1  0 49  1.00  1.20
  2  0 48  4.00  1.70
  3  0 47  0.30  1.20
 -5  1 55  2.60  2.20
  4 -1 -54  8.30  2.80
 -4  1 54  14.30  3.00
  4  1 -54  12.30  3.20
  3 -1 -53  -1.80  1.60
  3  1 -53  -2.10  1.70
 -3  1 53  1.70  1.70
  2 -1 -52  13.70  3.00
  2  1 -52  13.40  3.30
 -2  1 52  10.60  2.40
  1 -1 -51  -0.90  1.90
 -1  1 51  1.00  1.20
  1  1 -51  0.50  2.10
  0  1 -50  45.80  5.40
  0  1 50  37.60  3.80
  1  1 49  3.60  1.50
  2  1 48  -0.60  1.10
  3  1 47  30.10  4.00
  4 -2 -54  26.70  3.80
 -4  2 54  25.50  3.60
  4  2 -54  20.60  4.40
  3 -2 -53  5.30  2.50
 -3  2 53  8.30  2.40
  3  2 -53  6.70  3.10
  2 -2 -52  37.80  4.10
  2  2 -52  45.10  5.30
 -2  2 52  46.70  4.70
  1 -2 -51  26.90  3.40
 -1  2 51  24.70  3.30
  1  2 -51  28.10  4.20
  0  2 -50  1.70  2.30
  0  2 50  1.50  1.60
  1  2 49  9.70  2.10
  3 -3 -53  1.40  2.40
  2 -3 -52  1.00  2.20
 -2  3 52  3.50  1.70
  2  3 -52  2.60  2.60
  1  3 -51  3.50  2.50
 -1  3 51  6.60  2.20
  0  3 -50  14.50  3.70
 -5  0 56  23.00  4.10
 -4  0 55  -0.30  1.60
  4  0 -55  -2.70  2.00
  3  0 -54  4.00  2.70
 -3  0 54  10.90  2.60
 -2  0 53  2.10  1.50
  2  0 -53  -0.10  1.90
  1  0 -52  18.90  3.30
 -1  0 52  17.50  2.70
  0  0 51  1.50  1.30
  1  0 50  14.20  2.60
  2  0 49  0.90  1.40
  4 -1 -55  -2.80  2.10
 -4  1 55  1.60  1.90
  3 -1 -54  6.70  2.60
  3  1 -54  5.90  2.80
 -3  1 54  6.50  2.30
  2 -1 -53  -1.10  2.00
  2  1 -53  2.00  2.20
 -2  1 53  0.90  1.50
  1 -1 -52  34.50  4.30
  1  1 -52  30.40  4.30
 -1  1 52  34.00  3.90
  0  1 51  3.40  1.60
  0  1 -51  5.80  2.80
  1  1 50  1.30  1.40
  2  1 49  4.40  1.60
  3 -2 -54  11.60  2.70
 -3  2 54  13.40  3.00
  3  2 -54  10.90  4.00
  2 -2 -53  3.60  2.50
  2  2 -53  1.90  2.50
 -2  2 53  3.60  1.90
  1  2 -52  45.30  5.60
 -1  2 52  47.20  4.70
  0  2 51  3.10  1.50
  0  2 -51  4.10  2.60
  2 -3 -53  7.00  2.90
  0  3 -51  16.70  4.00
 -4  0 56  2.00  2.00
 -3  0 55  -0.70  1.40
  3  0 -55  0.10  1.90
 -2  0 54  40.40  4.40
  2  0 -54  33.80  4.40
 -1  0 53  -0.40  1.20
  1  0 -53  -3.80  1.60
  0  0 52  26.50  3.30
  1  0 51  0.20  1.20
  3 -1 -55  -2.40  1.60
 -3  1 55  0.40  1.50
  3  1 -55  -2.80  2.10
  2 -1 -54  -2.20  2.10
  2  1 -54  -1.20  2.40
 -2  1 54  1.90  1.50
  1 -1 -53  -0.40  2.00
  1  1 -53  -0.50  2.10
 -1  1 53  1.30  1.60
  0  1 52  1.30  1.40
  1  1 51  5.10  1.90
  2 -2 -54  5.50  3.00
  1  2 -53  3.90  2.60
  0  2 -52  2.40  2.50
 -3  0 56  4.00  2.20
  2  0 -55  -1.80  2.40
 -2  0 55  -0.10  1.50
  1  0 -54  -3.30  2.00
 -1  0 54  0.00  1.40
  0  0 53  0.90  1.40
  2 -1 -55  -0.30  2.40
  1  1 -54  10.10  3.30
_computing_structure_solution   'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum              4307
_shelx_res_file
;
TITL kayu1_a.res in P2(1)/c
REM Old TITL kayu1 in P21/c #14
REM SHELXT solution in P2(1)/c
REM R1 0.101, Rweak 0.005, Alpha 0.038, Orientation as input
REM Formula found by SHELXT: C14 N3 O5 S
CELL 0.71073 8.2022 6.3857 34.1657 90 110.022 90
ZERR 4 0.0005 0.0004 0.0022 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O S
UNIT 56 92 12 20 4
L.S. 10
PLAN 20
SIZE 0.32 0.29 0.11
TEMP -153.15
BIND H5c O5
FREE O3 H5c
BOND $H
LIST 6
fmap 2
acta
OMIT 0 0 2
REM <olex2.extras>
REM <HklSrc "%.\\kayu1.hkl">
REM </olex2.extras>
WGHT  0.010000  2.060000
FVAR    0.38182
S1  5  0.540519  0.275899  0.646452  11.00000  0.01181  0.00864 =
     0.01302  -0.00054  0.00290  0.00155
O1  4  0.403473  0.249979  0.664139  11.00000  0.01817  0.02151 =
     0.02050  -0.00451  0.01008  -0.00090
O2  4  0.701957  0.172174  0.671459  11.00000  0.01416  0.01590 =
     0.01814  -0.00143  -0.00155  0.00458
O3  4  0.567948  0.494212  0.637603  11.00000  0.02553  0.00914 =
     0.02247  0.00054  0.00618  -0.00130
C8  1  0.467810  0.145463  0.597664  11.00000  0.01395  0.01112 =
     0.01213  0.00074  0.00366  0.00088
C9  1  0.336995  0.235232  0.563981  11.00000  0.02047  0.01620 =
     0.01812  0.00027  0.00090  0.00447
AFIX 43
H9  2  0.292149  0.369645  0.566595  11.00000  -1.20000
AFIX  0
C10  1  0.273156  0.125266  0.526530  11.00000  0.02229  0.02358 =
     0.01538  0.00128  -0.00095  0.00114
AFIX 43
H10  2  0.186238  0.187269  0.503434  11.00000  -1.20000
AFIX  0
C11  1  0.334869  -0.074573  0.522402  11.00000  0.02298  0.02158 =
     0.01375  -0.00244  0.00567  -0.00453
C12  1  0.465576  -0.160257  0.556369  11.00000  0.02847  0.01570 =
     0.01679  -0.00314  0.00758  0.00179
AFIX 43
H12  2  0.509504  -0.295466  0.553951  11.00000  -1.20000
AFIX  0
C13  1  0.533042  -0.051146  0.593837  11.00000  0.02095  0.01357 =
     0.01399  -0.00050  0.00492  0.00395
AFIX 43
H13  2  0.623058  -0.110978  0.616593  11.00000  -1.20000
AFIX  0
C14  1  0.261667  -0.195863  0.482195  11.00000  0.03621  0.03035 =
     0.01663  -0.00715  0.00556  -0.00716
AFIX 137
H14A 2  0.135062  -0.181593  0.471445  11.00000  -1.50000
H14B 2  0.292635  -0.344047  0.487365  11.00000  -1.50000
H14C 2  0.309823  -0.140625  0.461696  11.00000  -1.50000
AFIX  0
O4  4  1.016558  0.105450  0.921553  11.00000  0.02280  0.03457 =
     0.01691  0.00808  0.00614  0.00244
N1  3  0.864655  0.184652  0.833029  11.00000  0.01038  0.01115 =
     0.01381  -0.00011  0.00409  -0.00126
N2  3  0.978954  0.344723  0.825080  11.00000  0.01071  0.01457 =
     0.01437  0.00232  0.00378  -0.00230
N3  3  0.948065  0.592630  0.773454  11.00000  0.01431  0.01972 =
     0.01803  0.00667  0.00182  -0.00226
AFIX 93
H3A  2  1.054961  0.637351  0.785729  11.00000  -1.20000
H3B  2  0.881915  0.650725  0.750048  11.00000  -1.20000
AFIX  0
C1  1  0.722370  0.142382  0.791715  11.00000  0.01448  0.01770 =
     0.01408  -0.00245  0.00088  -0.00441
AFIX 23
H1A  2  0.757084  0.032167  0.775754  11.00000  -1.20000
H1B  2  0.612950  0.100494  0.795729  11.00000  -1.20000
AFIX  0
C2  1  0.704489  0.353341  0.770302  11.00000  0.01190  0.02020 =
     0.01389  0.00118  0.00083  -0.00183
AFIX 23
H2A  2  0.673383  0.338387  0.739770  11.00000  -1.20000
H2B  2  0.617726  0.443066  0.776414  11.00000  -1.20000
AFIX  0
C3  1  0.886261  0.436683  0.790336  11.00000  0.01110  0.01416 =
     0.01285  -0.00022  0.00342  0.00001
C4  1  0.788087  0.267697  0.864508  11.00000  0.01374  0.01808 =
     0.01656  -0.00081  0.00755  0.00064
AFIX 23
H4A  2  0.700702  0.167713  0.867421  11.00000  -1.20000
H4B  2  0.729299  0.402904  0.854658  11.00000  -1.20000
AFIX  0
C5  1  0.929977  0.298171  0.906397  11.00000  0.02309  0.02718 =
     0.01454  -0.00252  0.00573  -0.00210
AFIX 23
H5A  2  1.014984  0.401938  0.903594  11.00000  -1.20000
H5B  2  0.878705  0.353668  0.926642  11.00000  -1.20000
AFIX  0
C6  1  1.099509  0.032943  0.893510  11.00000  0.01529  0.02703 =
     0.02190  0.01014  0.00522  0.00346
AFIX 23
H6A  2  1.163844  -0.097609  0.904600  11.00000  -1.20000
H6B  2  1.184312  0.139160  0.891557  11.00000  -1.20000
AFIX  0
C7  1  0.969489  -0.008506  0.850346  11.00000  0.01647  0.01321 =
     0.02224  0.00345  0.00698  0.00245
AFIX 23
H7A  2  1.031827  -0.053099  0.831544  11.00000  -1.20000
H7B  2  0.890818  -0.123483  0.851813  11.00000  -1.20000
AFIX  0
O5  4  0.672148  0.773785  0.705737  11.00000  0.02063  0.01717 =
     0.01751  0.00173  0.00448  -0.00115
AFIX  3 0.8500
H5C  2  0.647488  0.681885  0.686587  11.00000  -1.50000
H5D  2  0.689808  0.894195  0.697347  11.00000  -1.50000
AFIX  0
HKLF 4
REM kayu1_a.res in P2(1)/c
REM R1 = 0.0505 for  6412 Fo > 4sig(Fo) and 0.0640 for all  7804 data
REM  209 parameters refined using   0 restraints
END
WGHT   0.0496   0.9781
REM Highest difference peak 0.822, deepest hole -0.673, 1-sigma level 0.074
Q1  1  0.5579 0.3831 0.6422 11.00000 0.05  0.82
Q2  1  0.4986 0.0421 0.5976 11.00000 0.05  0.59
Q3  1  0.6272 0.2268 0.6607 11.00000 0.05  0.58
Q4  1  0.4014 -0.1196 0.5388 11.00000 0.05  0.52
Q5  1  0.5067 -0.0946 0.5749 11.00000 0.05  0.52
Q6  1  0.5320 0.1992 0.6281 11.00000 0.05  0.51
Q7  1  0.9190 0.5202 0.7838 11.00000 0.05  0.48
Q8  1  0.4817 0.2246 0.6575 11.00000 0.05  0.47
Q9  1  0.9381 0.3667 0.8039 11.00000 0.05  0.47
Q10  1  0.3021 0.1770 0.5453 11.00000 0.05  0.46
Q11  1  0.3211 0.0398 0.5214 11.00000 0.05  0.45
Q12  1  0.8690 0.2812 0.8839 11.00000 0.05  0.45
Q13  1  1.0351 0.0007 0.8717 11.00000 0.05  0.44
Q14  1  0.7220 0.2407 0.7819 11.00000 0.05  0.44
Q15  1  0.4145 0.1781 0.5790 11.00000 0.05  0.43
Q16  1  0.7981 0.1493 0.8120 11.00000 0.05  0.40
Q17  1  0.8238 0.2260 0.8473 11.00000 0.05  0.40
Q18  1  0.8963 0.0821 0.8353 11.00000 0.05  0.38
Q19  1  0.8018 0.3904 0.7772 11.00000 0.05  0.37
Q20  1  0.7835 0.1965 0.6898 11.00000 0.05  0.35
;
_shelx_res_checksum              48172
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.54052(4) 0.27590(4) 0.64645(2) 0.01151(5) Uani d 1 . .
O O1 0.40347(12) 0.24998(16) 0.66414(3) 0.01916(18) Uani d 1 . .
O O2 0.70196(12) 0.17217(15) 0.67146(3) 0.01790(18) Uani d 1 . .
O O3 0.56795(13) 0.49421(14) 0.63760(3) 0.01957(18) Uani d 1 . .
C C8 0.46781(15) 0.14546(18) 0.59766(3) 0.01261(19) Uani d 1 . .
C C9 0.33699(17) 0.2352(2) 0.56398(4) 0.0197(2) Uani d 1 . .
H H9 0.2921 0.3696 0.5666 0.024 Uiso calc 1 . .
C C10 0.27316(18) 0.1253(2) 0.52653(4) 0.0223(3) Uani d 1 . .
H H10 0.1862 0.1873 0.5034 0.027 Uiso calc 1 . .
C C11 0.33487(18) -0.0746(2) 0.52240(4) 0.0196(2) Uani d 1 . .
C C12 0.46558(19) -0.1603(2) 0.55637(4) 0.0204(2) Uani d 1 . .
H H12 0.5095 -0.2955 0.5540 0.024 Uiso calc 1 . .
C C13 0.53304(17) -0.05115(19) 0.59384(4) 0.0164(2) Uani d 1 . .
H H13 0.6231 -0.1110 0.6166 0.020 Uiso calc 1 . .
C C14 0.2617(2) -0.1959(3) 0.48220(4) 0.0286(3) Uani d 1 . .
H H14A 0.1351 -0.1816 0.4714 0.043 Uiso calc 1 . .
H H14B 0.2926 -0.3440 0.4874 0.043 Uiso calc 1 . .
H H14C 0.3098 -0.1406 0.4617 0.043 Uiso calc 1 . .
O O4 1.01656(14) 0.10545(19) 0.92155(3) 0.0249(2) Uani d 1 . .
N N1 0.86465(12) 0.18465(15) 0.83303(3) 0.01179(16) Uani d 1 . .
N N2 0.97895(13) 0.34472(16) 0.82508(3) 0.01335(17) Uani d 1 . .
N N3 0.94806(14) 0.59263(18) 0.77345(3) 0.0183(2) Uani d 1 . .
H H3A 1.0550 0.6374 0.7857 0.022 Uiso calc 1 . .
H H3B 0.8819 0.6507 0.7500 0.022 Uiso calc 1 . .
C C1 0.72237(16) 0.1424(2) 0.79172(4) 0.0165(2) Uani d 1 . .
H H1A 0.7571 0.0322 0.7758 0.020 Uiso calc 1 . .
H H1B 0.6130 0.1005 0.7957 0.020 Uiso calc 1 . .
C C2 0.70449(15) 0.3533(2) 0.77030(4) 0.0163(2) Uani d 1 . .
H H2A 0.6734 0.3384 0.7398 0.020 Uiso calc 1 . .
H H2B 0.6177 0.4431 0.7764 0.020 Uiso calc 1 . .
C C3 0.88626(14) 0.43668(19) 0.79034(4) 0.01288(19) Uani d 1 . .
C C4 0.78809(15) 0.2677(2) 0.86451(4) 0.0155(2) Uani d 1 . .
H H4A 0.7007 0.1677 0.8674 0.019 Uiso calc 1 . .
H H4B 0.7293 0.4029 0.8547 0.019 Uiso calc 1 . .
C C5 0.92998(18) 0.2982(2) 0.90640(4) 0.0218(2) Uani d 1 . .
H H5A 1.0150 0.4019 0.9036 0.026 Uiso calc 1 . .
H H5B 0.8787 0.3537 0.9266 0.026 Uiso calc 1 . .
C C6 1.09951(17) 0.0329(2) 0.89351(4) 0.0217(3) Uani d 1 . .
H H6A 1.1638 -0.0976 0.9046 0.026 Uiso calc 1 . .
H H6B 1.1843 0.1392 0.8916 0.026 Uiso calc 1 . .
C C7 0.96949(16) -0.0085(2) 0.85035(4) 0.0172(2) Uani d 1 . .
H H7A 1.0318 -0.0531 0.8315 0.021 Uiso calc 1 . .
H H7B 0.8908 -0.1235 0.8518 0.021 Uiso calc 1 . .
O O5 0.67215(12) 0.77378(16) 0.70574(3) 0.01897(18) Uani d 1 . .
H H5C 0.6475 0.6819 0.6866 0.028 Uiso d 1 . .
H H5D 0.6898 0.8942 0.6973 0.028 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
S1 0.01181(11) 0.00864(10) 0.01302(11) 0.00155(9) 0.00290(8) -0.00054(9)
O1 0.0182(4) 0.0215(5) 0.0205(4) -0.0009(3) 0.0101(3) -0.0045(3)
O2 0.0142(4) 0.0159(4) 0.0181(4) 0.0046(3) -0.0015(3) -0.0014(3)
O3 0.0255(5) 0.0091(4) 0.0225(4) -0.0013(3) 0.0062(4) 0.0005(3)
C8 0.0140(4) 0.0111(4) 0.0121(4) 0.0009(4) 0.0037(4) 0.0007(4)
C9 0.0205(5) 0.0162(5) 0.0181(5) 0.0045(4) 0.0009(4) 0.0003(4)
C10 0.0223(6) 0.0236(6) 0.0154(5) 0.0011(5) -0.0009(4) 0.0013(5)
C11 0.0230(6) 0.0216(6) 0.0137(5) -0.0045(5) 0.0057(4) -0.0024(4)
C12 0.0285(6) 0.0157(5) 0.0168(5) 0.0018(5) 0.0076(5) -0.0031(4)
C13 0.0210(5) 0.0136(5) 0.0140(5) 0.0040(4) 0.0049(4) -0.0005(4)
C14 0.0362(8) 0.0303(8) 0.0166(6) -0.0072(6) 0.0056(5) -0.0072(5)
O4 0.0228(5) 0.0346(6) 0.0169(4) 0.0024(4) 0.0061(4) 0.0081(4)
N1 0.0104(4) 0.0112(4) 0.0138(4) -0.0013(3) 0.0041(3) -0.0001(3)
N2 0.0107(4) 0.0146(4) 0.0144(4) -0.0023(3) 0.0038(3) 0.0023(3)
N3 0.0143(4) 0.0197(5) 0.0180(5) -0.0023(4) 0.0018(4) 0.0067(4)
C1 0.0145(5) 0.0177(5) 0.0141(5) -0.0044(4) 0.0009(4) -0.0025(4)
C2 0.0119(4) 0.0202(5) 0.0139(5) -0.0018(4) 0.0008(4) 0.0012(4)
C3 0.0111(4) 0.0142(5) 0.0129(4) 0.0000(4) 0.0034(4) -0.0002(4)
C4 0.0137(4) 0.0181(5) 0.0166(5) 0.0006(4) 0.0075(4) -0.0008(4)
C5 0.0231(6) 0.0272(7) 0.0145(5) -0.0021(5) 0.0057(4) -0.0025(5)
C6 0.0153(5) 0.0270(7) 0.0219(6) 0.0035(5) 0.0052(4) 0.0101(5)
C7 0.0165(5) 0.0132(5) 0.0222(6) 0.0024(4) 0.0070(4) 0.0035(4)
O5 0.0206(4) 0.0172(4) 0.0175(4) -0.0011(3) 0.0045(3) 0.0017(3)
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'
S S 0.1246 0.1234 '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
O1 S1 O2 . . 112.24(6) ?
O1 S1 O3 . . 112.95(6) ?
O1 S1 C8 . . 106.11(6) ?
O2 S1 C8 . . 106.35(5) ?
O3 S1 O2 . . 112.32(6) ?
O3 S1 C8 . . 106.25(6) ?
C9 C8 S1 . . 119.79(9) ?
C13 C8 S1 . . 119.78(9) ?
C13 C8 C9 . . 120.31(11) ?
C8 C9 H9 . . 120.3 ?
C10 C9 C8 . . 119.30(12) ?
C10 C9 H9 . . 120.3 ?
C9 C10 H10 . . 119.4 ?
C9 C10 C11 . . 121.13(12) ?
C11 C10 H10 . . 119.4 ?
C10 C11 C14 . . 120.99(13) ?
C12 C11 C10 . . 118.44(12) ?
C12 C11 C14 . . 120.57(13) ?
C11 C12 H12 . . 119.4 ?
C11 C12 C13 . . 121.22(12) ?
C13 C12 H12 . . 119.4 ?
C8 C13 C12 . . 119.58(12) ?
C8 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C5 O4 C6 . . 109.17(10) ?
N2 N1 C1 . . 106.70(9) ?
N2 N1 C4 . . 109.42(9) ?
N2 N1 C7 . . 109.10(9) ?
C4 N1 C1 . . 110.44(9) ?
C7 N1 C1 . . 111.98(10) ?
C7 N1 C4 . . 109.14(9) ?
C3 N2 N1 . . 105.64(9) ?
H3A N3 H3B . . 120.0 ?
C3 N3 H3A . . 120.0 ?
C3 N3 H3B . . 120.0 ?
N1 C1 H1A . . 111.4 ?
N1 C1 H1B . . 111.4 ?
H1A C1 H1B . . 109.2 ?
C2 C1 N1 . . 101.98(9) ?
C2 C1 H1A . . 111.4 ?
C2 C1 H1B . . 111.4 ?
C1 C2 H2A . . 111.7 ?
C1 C2 H2B . . 111.7 ?
H2A C2 H2B . . 109.5 ?
C3 C2 C1 . . 100.21(9) ?
C3 C2 H2A . . 111.7 ?
C3 C2 H2B . . 111.7 ?
N2 C3 N3 . . 122.54(11) ?
N2 C3 C2 . . 115.47(11) ?
N3 C3 C2 . . 121.98(10) ?
N1 C4 H4A . . 109.6 ?
N1 C4 H4B . . 109.6 ?
N1 C4 C5 . . 110.13(10) ?
H4A C4 H4B . . 108.1 ?
C5 C4 H4A . . 109.6 ?
C5 C4 H4B . . 109.6 ?
O4 C5 C4 . . 110.96(12) ?
O4 C5 H5A . . 109.4 ?
O4 C5 H5B . . 109.4 ?
C4 C5 H5A . . 109.4 ?
C4 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
O4 C6 H6A . . 109.3 ?
O4 C6 H6B . . 109.3 ?
O4 C6 C7 . . 111.74(11) ?
H6A C6 H6B . . 107.9 ?
C7 C6 H6A . . 109.3 ?
C7 C6 H6B . . 109.3 ?
N1 C7 C6 . . 110.85(11) ?
N1 C7 H7A . . 109.5 ?
N1 C7 H7B . . 109.5 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
H5C O5 H5C . . 0.0 ?
H5C O5 H5D . . 112.8 ?
H5C O5 H5D . . 112.8 ?
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 O1 . 1.4565(10) ?
S1 O2 . 1.4654(9) ?
S1 O3 . 1.4602(10) ?
S1 C8 . 1.7740(12) ?
C8 C9 . 1.3995(17) ?
C8 C13 . 1.3884(17) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.3949(19) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.398(2) ?
C11 C12 . 1.3941(19) ?
C11 C14 . 1.5108(19) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.3947(18) ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
O4 C5 . 1.4266(19) ?
O4 C6 . 1.4289(18) ?
N1 N2 . 1.4737(14) ?
N1 C1 . 1.5163(15) ?
N1 C4 . 1.5149(15) ?
N1 C7 . 1.5041(16) ?
N2 C3 . 1.3092(15) ?
N3 H3A . 0.8800 ?
N3 H3B . 0.8800 ?
N3 C3 . 1.3348(16) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.5159(18) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 C3 . 1.5086(16) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C5 . 1.5166(18) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.5183(19) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
O5 H5C . 0.8501 ?
O5 H5C . 0.8501 ?
O5 H5D . 0.8502 ?

_cod_database_fobs_code 2022663