#------------------------------------------------------------------------------
#$Date: 2017-03-22 09:06:42 +0200 (Wed, 22 Mar 2017) $
#$Revision: 194411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242090.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_2242090
loop_
_publ_author_name
'Yusof, Enis Nadia Md'
'Tahir, Mohamed I. M.'
'Ravoof, Thahira B. S. A.'
'Tan, Sang Loon'
'Tiekink, Edward R. T.'
_publ_section_title
;
 A cinnamaldehyde Schiff base of <i>S</i>-(4-methylbenzyl)
 dithiocarbazate: crystal structure, Hirshfeld surface analysis and
 computational study
;
_journal_coeditor_code           HB7666
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              543
_journal_page_last               549
_journal_paper_doi               10.1107/S2056989017003991
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H18 N2 S2'
_chemical_formula_moiety         'C18 H18 N2 S2'
_chemical_formula_sum            'C18 H18 N2 S2'
_chemical_formula_weight         326.46
_chemical_name_systematic
;
(<i>E</i>)-4-Methylbenzyl
2-[(<i>E</i>)-3-phenylallylidene]hydrazinecarbodithioate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                62.451(6)
_cell_angle_beta                 84.441(5)
_cell_angle_gamma                88.930(5)
_cell_formula_units_Z            2
_cell_length_a                   5.6720(3)
_cell_length_b                   12.6288(7)
_cell_length_c                   13.4690(8)
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1645
_cell_measurement_theta_min      3.7168
_cell_volume                     851.00(10)
_computing_cell_refinement
;
CrysAlis (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         71.301
_diffrn_reflns_theta_min         3.720
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Agilent, 2011)
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0630P)^2^+0.2179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2922
_reflns_number_total             3272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7666sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        851.00(9)
_cod_database_code               2242090
_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   0.618
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_file
;
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   0   0  -2 4757.02 214.307  72
   0   0  -2 4853.54 257.886   2
   0   0  -2 5103.63 268.539  70
   0   0   2 5202.83 306.407   6
   0   0   2 4649.34 253.000   2
   0   0   2 4769.63 265.581  70
   0   0   3 62600.0 1089.20  70
   0   0  -3 58939.6 879.534  72
   0   0  -3 58074.1 1023.21   2
   0   0  -3 62222.7 1099.20  70
   0   0   3 62286.8 1221.61   6
   0   0  -4 32593.1 1034.00   6
   0   0  -4 30920.8 730.460  72
   0   0   4 33273.2 1036.09   6
   0   0  -4 31418.1 878.176   2
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   0   0  -6 7287.40 480.671  36
   0   0   6 6958.15 402.163  30
   0   0  -6 7474.75 438.707  29
   0   0   6 7322.57 417.979  23
   0   0  -7 48.9711 111.374  29
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   0   0   7 262.867 143.784  23
   0   0   8 14728.3 692.956  23
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   0   1 -14-63.2065 92.0870  43
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   0   1 -11-82.1386 194.603  43
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   0   1 -10 10684.4 729.833  43
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   0  -2   9 182.013 149.092  61
   0   2  -8 5506.42 559.069  36
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   0   2  -7 12224.6 750.789  36
   0  -2   7 11088.8 632.989  23
   0  -2   6 1872.05 267.647  23
   0   2  -6 1777.88 300.096  36
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   0   2  -5 29004.1 800.070  25
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   0   2  -4 443.690 132.372   7
   0   2  -4 162.685 89.0057  25
   0  -2   4 261.460 126.125  23
   0   2  -4 326.232 172.078  36
   0  -2   3 15.9897 94.4279  23
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   0   2  -3 392.811 136.274   7
   0  -2   3 70.7443 80.5450  72
   0  -2   2 322395. 3068.55  70
   0  -2   2 319545. 2086.57  72
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   0   2  -1 159.290 116.382   6
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   0   2  -1 61.6614 152.325   1
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   0   2   2 394533. 2503.54   3
   0  -2  -2 392233. 2452.31   5
   0  -2  -3 120.492 112.003   5
   0   2   3 226.938 123.411   3
   0   2   3 242.147 113.024   6
   0  -2  -3 121.980 113.354  70
   0   2   3 285.761 128.465  71
   0  -2  -3 282.677 71.5304  73
   0  -2  -4 143994. 1682.17  70
   0  -2  -4 136344. 1899.09   3
   0   2   4 139214. 1913.76   5
   0   2   4 143929. 1827.20   6
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   0   3  -9 110.365 164.793  43
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   0   3  -4 872.403 159.951  25
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   4  -3   4 146785. 2535.60  20
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  -6  -4  -3 2403.04 345.905  59
   6   4   3 2074.26 338.932  54
  -6  -4  -4 164.699 159.839  63
  -6  -4  -4 209.840 193.110  59
  -6  -4  -5 350.770 166.744  63
   6   4   6 3973.79 377.673  65
  -6  -4  -6 4503.11 429.261  56
   6   4   7 9055.66 569.368  46
   6   4   7 10381.2 582.407  65
  -6  -4  -7 10061.0 589.411  56
   6   4   7 10476.4 652.700  54
   6   4   8 969.802 238.018  46
   6   4   8 1220.78 228.020  65
  -6  -4  -8 941.089 222.661  56
   6   4   8 1332.59 237.750  54
   6   4   9 421.866 166.896  46
   6   4   9 198.327 124.617  65
  -6  -4  -9 211.760 136.335  56
   6   5  -1 3197.93 309.481  51
  -6  -5   1 3305.10 281.532  58
   6   5   0 8672.16 539.590  51
  -6  -5   0 9404.85 482.980  59
  -6  -5  -1 10851.9 565.906  59
   6   5   2 2660.08 305.612  49
  -6  -5  -2 2581.01 334.213  63
  -6  -5  -2 3185.20 354.647  59
   6   5   2 3009.88 335.004  54
   6   5   3 230.176 143.489  49
  -6  -5  -3 608.499 187.917  63
  -6  -5  -3 217.151 165.148  59
   6   5   3 338.633 188.022  54
  -6  -5  -4 966.310 234.726  63
  -6  -5  -4 666.566 209.195  59
   6   5   4 622.920 201.937  54
  -6  -5  -5 1908.14 290.239  63
   6   5   5 1435.58 296.587  54
  -6  -5  -6 5693.92 435.150  63
   6   5   6 5770.59 506.999  54
   6   5   7 230.699 107.834  65
  -6  -5  -7 378.451 140.312  63
  -6  -5  -7 509.891 190.390  56
   6   5   7 431.909 178.630  54
   6   5   8 1883.31 252.669  65
  -6  -5  -8 1934.10 254.079  56
   6   5   8 1964.09 270.999  54
   6   5   9 5855.29 380.726  65
  -6  -5  -9 5947.88 379.274  56
   6   6   0 514.107 152.295  51
   6   6   1 2591.98 294.736  51
  -6  -6  -1 2477.73 237.880  59
   6   6   2 4032.32 397.142  51
  -6  -6  -2 4761.04 402.072  63
  -6  -6  -2 4563.45 348.661  59
  -6  -6  -3-30.0252 175.338  63
  -6  -6  -3 274.621 153.136  59
   6   6   3 53.6765 129.427  54
   6   6   4 5193.40 423.317  49
  -6  -6  -4 5330.88 440.230  63
  -6  -6  -4 5193.73 409.831  59
   6   6   4 5377.19 455.759  54
   6   6   5 16151.6 727.170  49
  -6  -6  -5 16622.1 725.127  63
  -6  -6  -5 15297.9 690.985  59
   6   6   5 15520.4 758.025  54
   6   6   6 20383.0 815.102  49
  -6  -6  -6 20757.8 780.572  63
   6   6   6 18789.9 830.814  54
  -6  -6  -7 155.801 126.070  63
   6   6   7 57.8831 130.108  54
   6   6   8 117.348 107.711  44
   6   6   8 234.075 123.809  65
  -6  -6  -8 484.872 127.930  63
   6   6   8 308.108 152.394  54
   6   6   9 568.185 112.144  49
   6   6   9 482.461 121.269  65
   6   7   1 2331.31 243.651  51
   6   7   2 59.4713 135.382  51
   6   7   3 3426.08 324.847  51
   6   7   3 3006.64 275.617  49
  -6  -7  -3 2792.42 309.932  63
  -6  -7  -3 3307.76 272.891  59
   6   7   3 3245.77 298.522  54
   6   7   4 1669.41 234.938  51
   6   7   4 1615.01 221.214  49
  -6  -7  -4 1688.51 254.554  63
  -6  -7  -4 1746.63 222.186  59
   6   7   4 1761.59 260.067  54
   6   7   5 3417.61 307.287  51
   6   7   5 3643.34 332.640  49
  -6  -7  -5 3365.59 327.507  63
  -6  -7  -5 3852.86 328.501  59
   6   7   5 3729.03 353.588  54
   6   7   6 249.277 133.992  49
  -6  -7  -6 146.053 137.158  63
  -6  -7  -6 169.316 130.588  59
   6   7   6 220.244 138.079  54
   6   7   7-106.765 165.037  49
  -6  -7  -7 5.76827 137.741  63
   6   7   7-110.839 154.074  54
   6   7   8 1077.32 201.602  49
   6   7   8 1158.05 191.836  54
  -6  -8  -4 2146.31 223.369  63
   6   8   5 2823.75 256.085  49
  -6  -8  -5 2266.53 238.608  63
   6   8   5 2001.80 235.355  54
   6   8   6 8149.50 427.665  49
  -6  -8  -6 8546.31 432.180  63
   6   8   6 8315.56 453.069  54
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              21101
_shelx_res_file
;
    shelx.res created by SHELXL-2014/7
TITL 1585
CELL  1.54180   5.6720  12.6288  13.4690   62.451   84.441   88.930
ZERR     2.00   0.0003   0.0007   0.0008    0.006    0.005    0.005
LATT   1
SFAC  C    H    N    S
UNIT  36 36 4 4
MERG   2
FMAP   2
PLAN   -1
SIZE     0.080   0.180   0.190
ACTA
BOND   $H
CONF
L.S.  24
TEMP  -173.00
DFIX  0.88 0.01 N1 H1n
WGHT    0.063000    0.217900
FVAR       7.89454
S1    4    0.705954    0.830911    0.552162    11.00000    0.03061    0.02489 =
         0.02420   -0.01611   -0.01188    0.00799
S2    4    0.611633    0.766336    0.368314    11.00000    0.02518    0.01961 =
         0.02077   -0.01252   -0.00790    0.00461
N1    3    0.382040    0.922161    0.410923    11.00000    0.02536    0.02175 =
         0.02255   -0.01414   -0.00818    0.00543
H1N   2    0.356039    0.970343    0.440608    11.00000   -1.20000
N2    3    0.265688    0.937439    0.319655    11.00000    0.02417    0.02195 =
         0.02043   -0.01009   -0.00616    0.00178
C1    1    0.558073    0.845810    0.444832    11.00000    0.02265    0.01830 =
         0.01833   -0.00940   -0.00243   -0.00045
C2    1    0.094814    1.010512    0.299025    11.00000    0.02188    0.02051 =
         0.02338   -0.01209   -0.00301    0.00053
AFIX  43
H2    2    0.055787    1.045474    0.347378    11.00000   -1.20000
AFIX   0
C3    1   -0.038547    1.040620    0.204734    11.00000    0.02470    0.02093 =
         0.02196   -0.00976   -0.00330    0.00021
AFIX  43
H3    2   -0.002037    1.004508    0.157162    11.00000   -1.20000
AFIX   0
C4    1   -0.213454    1.118625    0.182487    11.00000    0.02368    0.02301 =
         0.02216   -0.01135   -0.00219   -0.00183
AFIX  43
H4    2   -0.246537    1.150643    0.233609    11.00000   -1.20000
AFIX   0
C5    1   -0.359364    1.160115    0.088347    11.00000    0.02055    0.01900 =
         0.02099   -0.00617   -0.00245   -0.00140
C6    1   -0.330612    1.121102    0.006072    11.00000    0.02902    0.02191 =
         0.02642   -0.01084   -0.00592    0.00352
AFIX  43
H6    2   -0.207573    1.068112    0.008530    11.00000   -1.20000
AFIX   0
C7    1   -0.480013    1.159107   -0.078863    11.00000    0.03831    0.02458 =
         0.02268   -0.00994   -0.00671   -0.00042
AFIX  43
H7    2   -0.460045    1.131097   -0.133494    11.00000   -1.20000
AFIX   0
C8    1   -0.658894    1.237957   -0.084600    11.00000    0.02578    0.02934 =
         0.02281   -0.00406   -0.00781   -0.00154
AFIX  43
H8    2   -0.761548    1.263538   -0.142664    11.00000   -1.20000
AFIX   0
C9    1   -0.686300    1.278940   -0.004990    11.00000    0.02324    0.03219 =
         0.02711   -0.00887   -0.00344    0.00666
AFIX  43
H9    2   -0.807067    1.333514   -0.008951    11.00000   -1.20000
AFIX   0
C10   1   -0.538153    1.240589    0.080366    11.00000    0.02494    0.02983 =
         0.02281   -0.01169   -0.00113    0.00369
AFIX  43
H10   2   -0.558393    1.269453    0.134364    11.00000   -1.20000
AFIX   0
C11   1    0.849290    0.667931    0.436348    11.00000    0.02283    0.02079 =
         0.02223   -0.01193   -0.00701    0.00424
AFIX  23
H11A  2    0.991423    0.714876    0.431834    11.00000   -1.20000
H11B  2    0.798065    0.613916    0.516473    11.00000   -1.20000
AFIX   0
C12   1    0.900887    0.597603    0.371697    11.00000    0.02133    0.01722 =
         0.01782   -0.00802   -0.00571    0.00482
C13   1    1.104694    0.622460    0.297698    11.00000    0.01988    0.02634 =
         0.02557   -0.01329   -0.00404   -0.00089
AFIX  43
H13   2    1.216027    0.681658    0.290100    11.00000   -1.20000
AFIX   0
C14   1    1.147090    0.561307    0.234583    11.00000    0.02077    0.03373 =
         0.02470   -0.01503    0.00011    0.00259
AFIX  43
H14   2    1.287554    0.579348    0.184477    11.00000   -1.20000
AFIX   0
C15   1    0.988438    0.474739    0.243480    11.00000    0.02833    0.02269 =
         0.01905   -0.01120   -0.00577    0.00728
C16   1    0.784888    0.449354    0.318238    11.00000    0.03170    0.02332 =
         0.02975   -0.01507    0.00075   -0.00496
AFIX  43
H16   2    0.674018    0.389849    0.326105    11.00000   -1.20000
AFIX   0
C17   1    0.742460    0.509943    0.381203    11.00000    0.02761    0.02789 =
         0.02752   -0.01684    0.00637   -0.00498
AFIX  43
H17   2    0.602646    0.491301    0.431792    11.00000   -1.20000
AFIX   0
C18   1    1.033072    0.409153    0.174298    11.00000    0.04076    0.03389 =
         0.03140   -0.02218   -0.00375    0.00766
AFIX 137
H18A  2    1.166320    0.448087    0.116845    11.00000   -1.50000
H18B  2    0.890979    0.410660    0.137715    11.00000   -1.50000
H18C  2    1.070892    0.326135    0.223421    11.00000   -1.50000
AFIX   0
HKLF 4
REM  1585
REM R1 =  0.0355 for    2922 Fo > 4sig(Fo)  and  0.0404 for all    3272 data
REM    203 parameters refined using      1 restraints
END
WGHT      0.0586      0.2429
REM Highest difference peak  0.377,  deepest hole -0.207,  1-sigma level  0.054
Q1    1   0.6312  0.8361  0.4943  11.00000  0.05    0.38
;
_shelx_res_checksum              26316
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
S S1 0.70595(7) 0.83091(3) 0.55216(3) 0.02412(13) Uani d 1
S S2 0.61163(7) 0.76634(3) 0.36831(3) 0.02024(13) Uani d 1
N N1 0.3820(2) 0.92216(12) 0.41092(11) 0.0213(3) Uani d 1
H H1N 0.356(3) 0.9703(15) 0.4406(15) 0.026 Uiso d 1
N N2 0.2657(2) 0.93744(12) 0.31965(11) 0.0218(3) Uani d 1
C C1 0.5581(3) 0.84581(13) 0.44483(13) 0.0194(3) Uani d 1
C C2 0.0948(3) 1.01051(14) 0.29902(13) 0.0211(3) Uani d 1
H H2 0.0558 1.0455 0.3474 0.025 Uiso calc 1
C C3 -0.0385(3) 1.04062(14) 0.20473(14) 0.0225(3) Uani d 1
H H3 -0.0020 1.0045 0.1572 0.027 Uiso calc 1
C C4 -0.2135(3) 1.11863(14) 0.18249(14) 0.0226(3) Uani d 1
H H4 -0.2465 1.1506 0.2336 0.027 Uiso calc 1
C C5 -0.3594(3) 1.16011(14) 0.08835(13) 0.0213(3) Uani d 1
C C6 -0.3306(3) 1.12110(15) 0.00607(14) 0.0257(4) Uani d 1
H H6 -0.2076 1.0681 0.0085 0.031 Uiso calc 1
C C7 -0.4800(3) 1.15911(15) -0.07886(14) 0.0286(4) Uani d 1
H H7 -0.4600 1.1311 -0.1335 0.034 Uiso calc 1
C C8 -0.6589(3) 1.23796(16) -0.08460(14) 0.0287(4) Uani d 1
H H8 -0.7615 1.2635 -0.1427 0.034 Uiso calc 1
C C9 -0.6863(3) 1.27894(16) -0.00499(15) 0.0294(4) Uani d 1
H H9 -0.8071 1.3335 -0.0090 0.035 Uiso calc 1
C C10 -0.5382(3) 1.24059(16) 0.08037(14) 0.0262(4) Uani d 1
H H10 -0.5584 1.2695 0.1344 0.031 Uiso calc 1
C C11 0.8493(3) 0.66793(14) 0.43635(13) 0.0209(3) Uani d 1
H H11A 0.9914 0.7149 0.4318 0.025 Uiso calc 1
H H11B 0.7981 0.6139 0.5165 0.025 Uiso calc 1
C C12 0.9009(3) 0.59760(13) 0.37170(13) 0.0186(3) Uani d 1
C C13 1.1047(3) 0.62246(15) 0.29770(14) 0.0233(3) Uani d 1
H H13 1.2160 0.6817 0.2901 0.028 Uiso calc 1
C C14 1.1471(3) 0.56131(16) 0.23458(14) 0.0260(4) Uani d 1
H H14 1.2876 0.5793 0.1845 0.031 Uiso calc 1
C C15 0.9884(3) 0.47474(14) 0.24348(13) 0.0226(3) Uani d 1
C C16 0.7849(3) 0.44935(15) 0.31824(15) 0.0274(4) Uani d 1
H H16 0.6740 0.3898 0.3261 0.033 Uiso calc 1
C C17 0.7425(3) 0.50994(15) 0.38120(15) 0.0267(4) Uani d 1
H H17 0.6026 0.4913 0.4318 0.032 Uiso calc 1
C C18 1.0331(4) 0.40915(17) 0.17430(16) 0.0326(4) Uani d 1
H H18A 1.1663 0.4481 0.1168 0.049 Uiso calc 1
H H18B 0.8910 0.4107 0.1377 0.049 Uiso calc 1
H H18C 1.0709 0.3261 0.2234 0.049 Uiso calc 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 0.0306(2) 0.0249(2) 0.0242(2) 0.00799(17) -0.01188(17) -0.01611(17)
S2 0.0252(2) 0.0196(2) 0.0208(2) 0.00461(15) -0.00790(15) -0.01252(16)
N1 0.0254(7) 0.0217(7) 0.0226(7) 0.0054(6) -0.0082(5) -0.0141(6)
N2 0.0242(7) 0.0220(7) 0.0204(7) 0.0018(6) -0.0062(5) -0.0101(5)
C1 0.0226(8) 0.0183(7) 0.0183(7) -0.0005(6) -0.0024(6) -0.0094(6)
C2 0.0219(8) 0.0205(8) 0.0234(8) 0.0005(6) -0.0030(6) -0.0121(6)
C3 0.0247(9) 0.0209(8) 0.0220(8) 0.0002(6) -0.0033(6) -0.0098(6)
C4 0.0237(8) 0.0230(8) 0.0222(8) -0.0018(6) -0.0022(6) -0.0113(6)
C5 0.0206(8) 0.0190(7) 0.0210(8) -0.0014(6) -0.0024(6) -0.0062(6)
C6 0.0290(9) 0.0219(8) 0.0264(9) 0.0035(7) -0.0059(7) -0.0108(7)
C7 0.0383(10) 0.0246(8) 0.0227(8) -0.0004(7) -0.0067(7) -0.0099(7)
C8 0.0258(9) 0.0293(9) 0.0228(8) -0.0015(7) -0.0078(7) -0.0041(7)
C9 0.0232(9) 0.0322(9) 0.0271(9) 0.0067(7) -0.0034(7) -0.0089(7)
C10 0.0249(9) 0.0298(9) 0.0228(8) 0.0037(7) -0.0011(7) -0.0117(7)
C11 0.0228(8) 0.0208(8) 0.0222(8) 0.0042(6) -0.0070(6) -0.0119(6)
C12 0.0213(8) 0.0172(7) 0.0178(7) 0.0048(6) -0.0057(6) -0.0080(6)
C13 0.0199(8) 0.0263(8) 0.0256(8) -0.0009(6) -0.0040(6) -0.0133(7)
C14 0.0208(8) 0.0337(9) 0.0247(8) 0.0026(7) 0.0001(6) -0.0150(7)
C15 0.0283(9) 0.0227(8) 0.0191(7) 0.0073(7) -0.0058(6) -0.0112(6)
C16 0.0317(9) 0.0233(8) 0.0297(9) -0.0050(7) 0.0008(7) -0.0151(7)
C17 0.0276(9) 0.0279(9) 0.0275(9) -0.0050(7) 0.0064(7) -0.0168(7)
C18 0.0408(11) 0.0339(10) 0.0314(9) 0.0077(8) -0.0038(8) -0.0222(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 S2 C11 103.44(7)
C1 N1 N2 120.95(13)
C1 N1 H1N 118.5(13)
N2 N1 H1N 119.9(13)
C2 N2 N1 114.17(13)
N1 C1 S1 121.06(12)
N1 C1 S2 113.74(11)
S1 C1 S2 125.20(10)
N2 C2 C3 121.60(15)
N2 C2 H2 119.2
C3 C2 H2 119.2
C4 C3 C2 121.28(15)
C4 C3 H3 119.4
C2 C3 H3 119.4
C3 C4 C5 127.33(16)
C3 C4 H4 116.3
C5 C4 H4 116.3
C10 C5 C6 118.13(15)
C10 C5 C4 119.07(15)
C6 C5 C4 122.79(15)
C7 C6 C5 120.63(16)
C7 C6 H6 119.7
C5 C6 H6 119.7
C6 C7 C8 120.42(17)
C6 C7 H7 119.8
C8 C7 H7 119.8
C9 C8 C7 119.50(16)
C9 C8 H8 120.3
C7 C8 H8 120.3
C8 C9 C10 120.21(17)
C8 C9 H9 119.9
C10 C9 H9 119.9
C9 C10 C5 121.09(17)
C9 C10 H10 119.5
C5 C10 H10 119.5
C12 C11 S2 104.86(10)
C12 C11 H11A 110.8
S2 C11 H11A 110.8
C12 C11 H11B 110.8
S2 C11 H11B 110.8
H11A C11 H11B 108.9
C17 C12 C13 118.22(15)
C17 C12 C11 121.22(14)
C13 C12 C11 120.52(14)
C12 C13 C14 120.52(15)
C12 C13 H13 119.7
C14 C13 H13 119.7
C15 C14 C13 121.22(15)
C15 C14 H14 119.4
C13 C14 H14 119.4
C14 C15 C16 118.22(15)
C14 C15 C18 121.27(16)
C16 C15 C18 120.51(15)
C17 C16 C15 120.68(16)
C17 C16 H16 119.7
C15 C16 H16 119.7
C16 C17 C12 121.16(15)
C16 C17 H17 119.4
C12 C17 H17 119.4
C15 C18 H18A 109.5
C15 C18 H18B 109.5
H18A C18 H18B 109.5
C15 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.6752(16)
S2 C1 1.7455(16)
S2 C11 1.8233(16)
N1 C1 1.334(2)
N1 N2 1.3845(18)
N1 H1N 0.873(9)
N2 C2 1.284(2)
C2 C3 1.435(2)
C2 H2 0.9500
C3 C4 1.339(2)
C3 H3 0.9500
C4 C5 1.463(2)
C4 H4 0.9500
C5 C10 1.398(2)
C5 C6 1.402(2)
C6 C7 1.386(2)
C6 H6 0.9500
C7 C8 1.390(3)
C7 H7 0.9500
C8 C9 1.386(3)
C8 H8 0.9500
C9 C10 1.385(2)
C9 H9 0.9500
C10 H10 0.9500
C11 C12 1.513(2)
C11 H11A 0.9900
C11 H11B 0.9900
C12 C17 1.390(2)
C12 C13 1.389(2)
C13 C14 1.392(2)
C13 H13 0.9500
C14 C15 1.383(2)
C14 H14 0.9500
C15 C16 1.393(2)
C15 C18 1.510(2)
C16 C17 1.384(2)
C16 H16 0.9500
C17 H17 0.9500
C18 H18A 0.9800
C18 H18B 0.9800
C18 H18C 0.9800
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
N1 H1N S1 2_676 0.87(2) 2.57(2) 3.3984(17) 158.1(16)
C14 H14 Cg1 2_675 0.95 2.95 3.6749(19) 134
C8 H8 Cg2 2_575 0.95 2.75 3.5571(19) 143
C11 H11B Cg2 2_766 0.99 2.78 3.5110(18) 131
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
C1 N1 N2 C2 177.67(14)
N2 N1 C1 S1 177.67(11)
N2 N1 C1 S2 -2.77(19)
C11 S2 C1 N1 -178.08(11)
C11 S2 C1 S1 1.45(13)
N1 N2 C2 C3 177.41(13)
N2 C2 C3 C4 -178.70(15)
C2 C3 C4 C5 178.23(15)
C3 C4 C5 C10 178.69(16)
C3 C4 C5 C6 -0.2(3)
C10 C5 C6 C7 -1.7(2)
C4 C5 C6 C7 177.21(15)
C5 C6 C7 C8 0.9(3)
C6 C7 C8 C9 0.3(3)
C7 C8 C9 C10 -0.7(3)
C8 C9 C10 C5 -0.2(3)
C6 C5 C10 C9 1.3(2)
C4 C5 C10 C9 -177.62(15)
C1 S2 C11 C12 -179.86(10)
S2 C11 C12 C17 -71.41(17)
S2 C11 C12 C13 106.09(15)
C17 C12 C13 C14 0.4(2)
C11 C12 C13 C14 -177.20(15)
C12 C13 C14 C15 0.1(3)
C13 C14 C15 C16 -0.5(3)
C13 C14 C15 C18 179.43(16)
C14 C15 C16 C17 0.4(3)
C18 C15 C16 C17 -179.51(17)
C15 C16 C17 C12 0.1(3)
C13 C12 C17 C16 -0.5(3)
C11 C12 C17 C16 177.10(15)

_cod_database_fobs_code 2242090