#------------------------------------------------------------------------------
#$Date: 2018-01-13 08:36:49 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548683.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_1548683
loop_
_publ_author_name
'Balakumaran, K.'
'Mosesbabu, J.'
'Anireddy, Jayashree'
'Chakkaravarthi, G.'
_publ_section_title
;
 (<i>E</i>)-5-{4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene}thiazolidine-2,4-dione
;
_journal_coeditor_code           ZQ4025
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x171839
_journal_paper_doi               10.1107/S2414314617018399
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H18 N2 O3 S'
_chemical_formula_moiety         'C19 H18 N2 O3 S'
_chemical_formula_sum            'C19 H18 N2 O3 S'
_chemical_formula_weight         354.41
_chemical_name_systematic
;
(<i>E</i>)-5-{4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene}thiazolidine-
2,4-dione
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 110.442(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6756(2)
_cell_length_b                   13.6762(3)
_cell_length_c                   17.6561(4)
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      71.7
_cell_measurement_theta_min      3.2
_cell_volume                     1736.70(7)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL2016/6</i> (Sheldrick, 2015 and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2016/6</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6076
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.720
_diffrn_reflns_theta_min         4.194
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.6677
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0648P)^2^+0.3059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2894
_reflns_number_total             3314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1548683
_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   0.592
_shelx_estimated_absorpt_t_max   0.668
_shelx_hkl_file
;
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   0   0  -3 154.681 33.1484   1
   0   0  -3 206.328 27.2067   3
   0   0  -4 42293.3 392.133   3
   0   0  -4 43223.9 528.951   1
   0   0  -5 3.45581 18.5260   3
   0   0  -5 23.9627 34.9456   1
   0   0  -6 109094. 1051.10   1
   0   0  -6 109052. 791.660   3
   0   0  -7 21.3961 29.7049   3
   0   0  -8 69898.5 752.191   3
   0   0  -9 9.31790 30.3552   3
   0   0 -10 19655.8 464.671   3
   0   0 -11 29.8768 35.4269   3
   0   0 -12 209.652 66.1470   3
   0   0 -13 36.4526 33.1103   3
   0   0 -14 6232.53 256.326  15
   0   0  14 6463.54 257.935   9
   0   0 -15-8.60638 29.5170  15
   0   0  15-11.7134 38.5424   9
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   0   0 -16 8001.88 291.520  15
   0   0 -17 20.6001 26.0694  15
   0   0  17 43.2362 33.1627   9
   0   0 -18-19.9833 34.6567  15
   0   0  18 5.07337 25.4045   9
   0   0 -19-17.2939 26.8306  15
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   0   1  -2 70540.0 368.183   3
   0   1  -3 133155. 618.780   3
   0  -1  -3 133203. 762.043   1
   0  -1  -4 6181.77 155.867   3
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   0  -1  -4 6277.15 160.988   5
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   0   1  -5 4074.53 139.480   3
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   0  -1  -9 1700.45 131.671   3
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   0   1 -10 42163.2 673.283   3
   0   1 -11 18.1116 31.6547   3
   0  -1 -11 12.7183 33.3601   3
   0  -1 -12 640.849 95.2007   3
   0   1 -12 649.410 103.214   3
   0  -1 -13 4806.95 265.199   3
   0  -1  14 153.874 51.6137   9
   0  -1 -14 137.940 40.1627  15
   0   1 -14 123.250 37.5614  15
   0   1  14 118.273 42.2105   9
   0  -1 -15 557.496 80.9979  15
   0   1  15 552.580 77.9748   9
   0  -1  15 509.175 75.5686   9
   0   1 -15 555.202 83.5710  15
   0  -1  16 1770.03 136.381   9
   0   1  16 1807.54 135.482   9
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   0   1 -16 1779.81 138.545  15
   0   1  17 30.6884 26.8304   9
   0  -1  17 61.5357 29.4375   9
   0   1 -17 71.1959 35.4066  15
   0  -1 -17 60.1874 35.6062  15
   0   1 -18 1639.38 119.536  15
   0  -1 -18 1572.46 119.217  15
   0  -1  18 1673.95 116.454   9
   0   1 -19 413.020 56.9197  15
   0  -1  19 352.971 49.6371   9
   0  -2   0 30468.1 266.053   2
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   0   2  -6 11042.6 261.653   3
   0   2  -7 596.149 68.4922   3
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   0   2  -8 69090.1 764.921   3
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   0  -2 -13 3649.47 237.201   3
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   0  -2 -13 3735.16 193.157  15
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   0  -2  19 1483.56 94.2681   9
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   0  -3  18 174.527 45.1950   9
   0   3 -18 172.622 41.7974  15
   0   3 -19 321.092 46.8591  15
   0  -3  19 364.683 46.6304   9
   0   4   0 1680.06 49.8261   4
   0  -4   0 1727.20 86.1175   5
   0  -4  -1 5086.15 144.448   2
   0  -4   1 5152.52 145.111   5
   0   4   1 5504.58 115.087   4
   0  -4  -1 5164.68 150.974   5
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   0   4  -2 16734.2 329.234   2
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   0   4  -3 1308.43 102.906   2
   0  -4  -4 13155.0 285.003   5
   0  -4   4 12166.2 343.342   1
   0  -4  -5 4610.07 188.824   1
   0  -4  -5 4253.55 175.613   5
   0  -4  -6 109.359 35.7309   1
   0  -4  -6 152.873 44.9999   5
   0  -4  -7 11093.5 324.769   5
   0  -4  -8 1026.17 108.691   5
   0  -4  -8 970.467 103.584   3
   0  -4  -9 1916.71 151.115   3
   0  -4 -10 690.314 100.753   3
   0  -4 -11 4404.44 251.851   3
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   0  -4 -13 8163.60 294.183  15
   0  -4  13 7775.04 286.052   9
   0   4  13 8130.27 277.499   9
   0  -4  14-24.5435 34.1413   9
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   0   4 -14 31.4292 35.8807  15
   0  -4  15 318.927 65.6545   9
   0   4 -15 284.926 61.7932  15
   0   4 -16 522.527 76.2207  15
   0  -4  16 594.551 82.5132   9
   0   4 -17 12279.6 334.059  15
   0  -4  17 12413.2 334.930   9
   0  -4  18 30.8568 25.5530   9
   0   4 -18 62.9526 31.3014  15
   0  -4  19 203.078 37.5179   9
   0   4 -19 216.861 38.7056  15
   0  -5   0-0.77699 21.1024   5
   0  -5   1 134301. 841.548   5
   0   5   1 136154. 594.970   4
   0  -5  -1 135682. 876.443   5
   0   5   2 14634.2 240.165   4
   0  -5   2 14233.0 279.751   5
   0  -5  -2 14790.3 277.524   2
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   0  -5  -6 85168.1 892.625   5
   0  -5  -7 109903. 1066.25   5
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   0  -5  -9 24219.9 563.644   3
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   0   5 -12 1439.65 123.423  16
   0  -5  13 33700.9 599.937   9
   0  -5  14 11653.7 357.680   9
   0   5 -14 11821.7 357.178  15
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   0   5 -15 14081.1 386.984  15
   0   5 -16 85.7738 34.0014  15
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   0   5 -17 325.090 56.4194  15
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   0   5 -19 73.4902 24.5819  15
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   0   6  -3 9093.27 302.941   2
   0  -6   3 9430.67 259.559   5
   0  -6  -3 10036.7 282.175   5
   0   6   3 9523.27 225.436   4
   0  -6  -4 5164.60 210.964   5
   0   6   4 4827.14 181.192   4
   0  -6  -5 2442.35 153.798   5
   0  -6  -6 51887.9 737.613   5
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   0  -7  -5 290.892 61.4412   5
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   0   7   7 1149.01 114.305   4
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   0  -7  -8 455.584 84.3541   5
   0   7   8 339.991 67.7035   4
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   0  -7  -9 666.701 102.941   5
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   0   7 -11 30.5374 29.6351  16
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   0  -8   3 89.6240 35.8376   5
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   0  -8   4 296.313 60.8772   5
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_shelx_hkl_checksum              8048
_shelx_res_file
;
TITL EDRL120 in  P21/c
    shelx.res
    created by SHELXL-2016/6 at 15:15:54 on 14-Sep-2017
CELL  1.54184   7.6756  13.6762  17.6561   90.000  110.442   90.000
ZERR     4.00   0.0002   0.0003   0.0004    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    S
UNIT  76 72 8 12 4
MERG   2
DFIX  0.860 0.010 N2 H2
FMAP   2
PLAN   20
SIZE  0.24 0.28   0.32
ACTA
BOND   $H
HTAB C12 S1
HTAB N2 N1_$1
HTAB C7 O2_$2
EQIV $1  x+1,-y+1/2,+z+1/2
EQIV $2  x-1,-y+1/2,+z-1/2
L.S. 7
TEMP  22.00
WGHT    0.064800    0.305900
FVAR       5.06202
C1    1    0.221215    0.887042    0.360534    11.00000    0.08561    0.06384 =
         0.04905    0.01186    0.01015    0.01041
AFIX 137
H1A   2    0.119617    0.845372    0.359311    11.00000   -1.50000
H1B   2    0.203120    0.909732    0.306865    11.00000   -1.50000
H1C   2    0.226556    0.942020    0.395081    11.00000   -1.50000
AFIX   0
C2    1    0.400565    0.830581    0.392447    11.00000    0.06697    0.06613 =
         0.04662    0.01247    0.02447    0.00208
AFIX  23
H2A   2    0.501190    0.871525    0.389495    11.00000   -1.20000
H2B   2    0.392555    0.774043    0.358220    11.00000   -1.20000
AFIX   0
C3    1    0.445623    0.796646    0.478621    11.00000    0.04373    0.04693 =
         0.04321    0.00765    0.01679    0.00479
C4    1    0.541423    0.853964    0.544350    11.00000    0.05406    0.03781 =
         0.05711    0.00608    0.01514   -0.00333
AFIX  43
H4    2    0.584151    0.915343    0.536308    11.00000   -1.20000
AFIX   0
C5    1    0.574173    0.820757    0.621900    11.00000    0.05301    0.03989 =
         0.04577   -0.00320    0.00510    0.00128
AFIX  43
H5    2    0.638544    0.859367    0.666206    11.00000   -1.20000
AFIX   0
C6    1    0.509893    0.729191    0.632833    11.00000    0.04723    0.03810 =
         0.03777    0.00230    0.01104    0.00929
C7    1    0.387877    0.706100    0.495436    11.00000    0.04940    0.04425 =
         0.03703   -0.00082    0.01208   -0.00217
AFIX  43
H7    2    0.323915    0.666059    0.452054    11.00000   -1.20000
AFIX   0
C8    1    0.544423    0.686558    0.715606    11.00000    0.07032    0.04913 =
         0.03652    0.00370    0.01604    0.01443
AFIX  23
H8A   2    0.602405    0.735354    0.756531    11.00000   -1.20000
H8B   2    0.426978    0.667993    0.720636    11.00000   -1.20000
AFIX   0
C9    1    0.668145    0.598753    0.728689    11.00000    0.06090    0.05114 =
         0.03631    0.00871    0.01490    0.01253
AFIX  23
H9A   2    0.605655    0.547305    0.691233    11.00000   -1.20000
H9B   2    0.781431    0.615675    0.719115    11.00000   -1.20000
AFIX   0
C10   1    0.795530    0.476411    0.829018    11.00000    0.04479    0.03784 =
         0.03719    0.00244    0.01135    0.00178
C11   1    0.840085    0.447839    0.908916    11.00000    0.05584    0.04178 =
         0.03585    0.00035    0.01732    0.00605
AFIX  43
H11   2    0.814895    0.489596    0.945378    11.00000   -1.20000
AFIX   0
C12   1    0.921043    0.358526    0.934854    11.00000    0.05437    0.04339 =
         0.03685    0.00706    0.01675    0.00448
AFIX  43
H12   2    0.950844    0.340781    0.988757    11.00000   -1.20000
AFIX   0
C13   1    0.959150    0.294011    0.881188    11.00000    0.04526    0.03831 =
         0.04020    0.00240    0.01380   -0.00016
C14   1    0.916093    0.325349    0.801741    11.00000    0.06912    0.04717 =
         0.03865   -0.00282    0.01716    0.01130
AFIX  43
H14   2    0.941577    0.283999    0.765103    11.00000   -1.20000
AFIX   0
C15   1    0.837153    0.415269    0.775204    11.00000    0.07018    0.05065 =
         0.03310    0.00389    0.01524    0.01253
AFIX  43
H15   2    0.812238    0.434561    0.721943    11.00000   -1.20000
AFIX   0
C16   1    1.040066    0.197426    0.902312    11.00000    0.05451    0.03849 =
         0.04462   -0.00042    0.01942    0.00167
AFIX  43
H16   2    1.042094    0.160700    0.858298    11.00000   -1.20000
AFIX   0
C17   1    1.112361    0.151385    0.973452    11.00000    0.04627    0.03527 =
         0.04423   -0.00074    0.01612   -0.00076
C18   1    1.243137    0.077667    1.114098    11.00000    0.06751    0.05110 =
         0.04374   -0.00045    0.01184    0.01241
C19   1    1.190805    0.051517    0.976758    11.00000    0.05471    0.03565 =
         0.04420    0.00050    0.01777    0.00104
N1    3    0.417968    0.672298    0.570017    11.00000    0.05234    0.03709 =
         0.03928    0.00141    0.01443   -0.00029
N2    3    1.258007    0.017797    1.054777    11.00000    0.06382    0.03850 =
         0.04313    0.00180    0.01569    0.01051
H2    2    1.309680   -0.038886    1.066208    11.00000    0.07627
O1    4    0.711842    0.565513    0.809906    11.00000    0.06828    0.04474 =
         0.03527    0.00636    0.01640    0.01530
O2    4    1.195505    0.005107    0.918973    11.00000    0.10344    0.04405 =
         0.04655    0.00168    0.02940    0.01699
O3    4    1.293829    0.060299    1.184888    11.00000    0.12604    0.08046 =
         0.03950    0.00281    0.01401    0.03895
S1    5    1.136590    0.190656    1.070871    11.00000    0.06937    0.04449 =
         0.04352   -0.00351    0.01459    0.01282
HKLF 4  1.0  1.00  0.00  0.00  0.00 -1.00  0.00 -1.00  0.00 -1.00
REM  EDRL120 in  P21/c
REM R1 =  0.0404 for    2894 Fo > 4sig(Fo)  and  0.0461 for all    3314 data
REM    231 parameters refined using      1 restraints
END
WGHT      0.0648      0.3059
REM Highest difference peak  0.186,  deepest hole -0.222,  1-sigma level  0.051
Q1    1   1.1489  0.1035  0.9773  11.00000  0.05    0.19
Q2    1   0.3569  0.6201  0.5786  11.00000  0.05    0.17
Q3    1   0.8770  0.4571  0.8086  11.00000  0.05    0.16
Q4    1   0.8627  0.3206  0.9779  11.00000  0.05    0.15
Q5    1   0.7160  0.5744  0.6908  11.00000  0.05    0.15
Q6    1   0.8190  0.6545  0.7490  11.00000  0.05    0.15
Q7    1   1.0388  0.1462  1.0598  11.00000  0.05    0.14
Q8    1   0.5941  0.7654  0.6283  11.00000  0.05    0.14
Q9    1   0.8912  0.3149  0.9025  11.00000  0.05    0.14
Q10   1   0.7409  0.7095  0.6416  11.00000  0.05    0.14
Q11   1   0.8061  0.3542  0.7874  11.00000  0.05    0.14
Q12   1   0.8287  0.3945  0.9143  11.00000  0.05    0.14
Q13   1   1.1348 -0.0065  0.9378  11.00000  0.05    0.13
Q14   1   0.7548  0.2425  0.8990  11.00000  0.05    0.13
Q15   1   1.1094  0.1620  1.0191  11.00000  0.05    0.13
Q16   1   0.8622  0.4711  0.8707  11.00000  0.05    0.13
Q17   1  -0.0242  0.9418  0.2862  11.00000  0.05    0.13
Q18   1   0.8322  0.8047  0.6781  11.00000  0.05    0.13
Q19   1   0.5010  0.8037  0.3777  11.00000  0.05    0.13
Q20   1   0.3945  0.7595  0.4856  11.00000  0.05    0.13
;
_shelx_res_checksum              40908
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
C C1 0.2212(3) 0.88704(17) 0.36053(12) 0.0697(6) Uani d 1
H H1A 0.119617 0.845372 0.359311 0.105 Uiso calc 1
H H1B 0.203120 0.909732 0.306865 0.105 Uiso calc 1
H H1C 0.226556 0.942020 0.395081 0.105 Uiso calc 1
C C2 0.4006(3) 0.83058(16) 0.39245(11) 0.0587(5) Uani d 1
H H2A 0.501190 0.871525 0.389495 0.070 Uiso calc 1
H H2B 0.392555 0.774043 0.358220 0.070 Uiso calc 1
C C3 0.4456(2) 0.79665(12) 0.47862(10) 0.0442(4) Uani d 1
C C4 0.5414(2) 0.85396(13) 0.54435(11) 0.0508(4) Uani d 1
H H4 0.584151 0.915343 0.536308 0.061 Uiso calc 1
C C5 0.5742(2) 0.82076(12) 0.62190(11) 0.0494(4) Uani d 1
H H5 0.638544 0.859367 0.666206 0.059 Uiso calc 1
C C6 0.5099(2) 0.72919(12) 0.63283(9) 0.0420(3) Uani d 1
C C7 0.3879(2) 0.70610(12) 0.49544(10) 0.0444(4) Uani d 1
H H7 0.323915 0.666059 0.452054 0.053 Uiso calc 1
C C8 0.5444(3) 0.68656(13) 0.71561(10) 0.0527(4) Uani d 1
H H8A 0.602405 0.735354 0.756531 0.063 Uiso calc 1
H H8B 0.426978 0.667993 0.720636 0.063 Uiso calc 1
C C9 0.6681(3) 0.59875(13) 0.72869(10) 0.0500(4) Uani d 1
H H9A 0.605655 0.547305 0.691233 0.060 Uiso calc 1
H H9B 0.781431 0.615675 0.719115 0.060 Uiso calc 1
C C10 0.7955(2) 0.47641(11) 0.82902(9) 0.0407(3) Uani d 1
C C11 0.8401(2) 0.44784(12) 0.90892(9) 0.0441(4) Uani d 1
H H11 0.814895 0.489596 0.945378 0.053 Uiso calc 1
C C12 0.9210(2) 0.35853(12) 0.93485(9) 0.0447(4) Uani d 1
H H12 0.950844 0.340781 0.988757 0.054 Uiso calc 1
C C13 0.9592(2) 0.29401(11) 0.88119(10) 0.0416(3) Uani d 1
C C14 0.9161(3) 0.32535(13) 0.80174(10) 0.0521(4) Uani d 1
H H14 0.941577 0.283999 0.765103 0.063 Uiso calc 1
C C15 0.8372(3) 0.41527(13) 0.77520(10) 0.0521(4) Uani d 1
H H15 0.812238 0.434561 0.721943 0.062 Uiso calc 1
C C16 1.0401(2) 0.19743(11) 0.90231(10) 0.0453(4) Uani d 1
H H16 1.042094 0.160700 0.858298 0.054 Uiso calc 1
C C17 1.1124(2) 0.15138(11) 0.97345(10) 0.0418(3) Uani d 1
C C18 1.2431(3) 0.07767(14) 1.11410(11) 0.0561(4) Uani d 1
C C19 1.1908(2) 0.05152(12) 0.97676(10) 0.0447(4) Uani d 1
N N1 0.41797(19) 0.67230(10) 0.57002(8) 0.0433(3) Uani d 1
N N2 1.2580(2) 0.01780(10) 1.05478(9) 0.0493(3) Uani d 1
H H2 1.310(3) -0.0389(10) 1.0662(14) 0.076(7) Uiso d 1
O O1 0.71184(17) 0.56551(9) 0.80991(6) 0.0499(3) Uani d 1
O O2 1.1955(2) 0.00511(9) 0.91897(8) 0.0638(4) Uani d 1
O O3 1.2938(3) 0.06030(13) 1.18489(8) 0.0859(6) Uani d 1
S S1 1.13659(7) 0.19066(3) 1.07087(3) 0.05382(16) 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
C1 0.0856(15) 0.0638(12) 0.0490(10) 0.0104(11) 0.0101(10) 0.0119(9)
C2 0.0670(11) 0.0661(12) 0.0466(10) 0.0021(9) 0.0245(9) 0.0125(9)
C3 0.0437(8) 0.0469(9) 0.0432(8) 0.0048(7) 0.0168(7) 0.0076(7)
C4 0.0541(10) 0.0378(8) 0.0571(10) -0.0033(7) 0.0151(8) 0.0061(7)
C5 0.0530(9) 0.0399(8) 0.0458(9) 0.0013(7) 0.0051(7) -0.0032(7)
C6 0.0472(8) 0.0381(8) 0.0378(8) 0.0093(6) 0.0110(6) 0.0023(6)
C7 0.0494(9) 0.0443(8) 0.0370(8) -0.0022(7) 0.0121(7) -0.0008(6)
C8 0.0703(11) 0.0491(10) 0.0365(8) 0.0144(8) 0.0160(8) 0.0037(7)
C9 0.0609(10) 0.0511(10) 0.0363(8) 0.0125(8) 0.0149(7) 0.0087(7)
C10 0.0448(8) 0.0378(8) 0.0372(8) 0.0018(6) 0.0113(6) 0.0024(6)
C11 0.0558(9) 0.0418(8) 0.0359(7) 0.0060(7) 0.0173(7) 0.0004(6)
C12 0.0544(9) 0.0434(8) 0.0369(7) 0.0045(7) 0.0168(7) 0.0071(6)
C13 0.0453(8) 0.0383(8) 0.0402(8) -0.0002(6) 0.0138(6) 0.0024(6)
C14 0.0691(11) 0.0472(9) 0.0386(8) 0.0113(8) 0.0172(8) -0.0028(7)
C15 0.0702(11) 0.0507(10) 0.0331(8) 0.0125(8) 0.0152(7) 0.0039(7)
C16 0.0545(9) 0.0385(8) 0.0446(9) 0.0017(7) 0.0194(7) -0.0004(7)
C17 0.0463(8) 0.0353(8) 0.0442(8) -0.0008(6) 0.0161(7) -0.0007(6)
C18 0.0675(11) 0.0511(10) 0.0437(9) 0.0124(8) 0.0118(8) -0.0005(8)
C19 0.0547(9) 0.0357(8) 0.0442(8) 0.0010(7) 0.0178(7) 0.0005(7)
N1 0.0523(8) 0.0371(7) 0.0393(7) -0.0003(5) 0.0144(6) 0.0014(5)
N2 0.0638(9) 0.0385(7) 0.0431(7) 0.0105(6) 0.0157(6) 0.0018(6)
O1 0.0683(8) 0.0447(6) 0.0353(6) 0.0153(5) 0.0164(5) 0.0064(5)
O2 0.1034(11) 0.0441(7) 0.0466(7) 0.0170(7) 0.0294(7) 0.0017(6)
O3 0.1260(14) 0.0805(11) 0.0395(7) 0.0390(10) 0.0140(8) 0.0028(7)
S1 0.0694(3) 0.0445(3) 0.0435(2) 0.01282(19) 0.0146(2) -0.00351(17)
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 H1A 109.5
C2 C1 H1B 109.5
H1A C1 H1B 109.5
C2 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
C1 C2 C3 113.09(16)
C1 C2 H2A 109.0
C3 C2 H2A 109.0
C1 C2 H2B 109.0
C3 C2 H2B 109.0
H2A C2 H2B 107.8
C4 C3 C7 116.41(15)
C4 C3 C2 122.65(16)
C7 C3 C2 120.92(16)
C5 C4 C3 120.41(16)
C5 C4 H4 119.8
C3 C4 H4 119.8
C4 C5 C6 119.07(16)
C4 C5 H5 120.5
C6 C5 H5 120.5
N1 C6 C5 121.44(15)
N1 C6 C8 116.24(15)
C5 C6 C8 122.30(15)
N1 C7 C3 124.28(16)
N1 C7 H7 117.9
C3 C7 H7 117.9
C9 C8 C6 110.28(14)
C9 C8 H8A 109.6
C6 C8 H8A 109.6
C9 C8 H8B 109.6
C6 C8 H8B 109.6
H8A C8 H8B 108.1
O1 C9 C8 108.90(14)
O1 C9 H9A 109.9
C8 C9 H9A 109.9
O1 C9 H9B 109.9
C8 C9 H9B 109.9
H9A C9 H9B 108.3
O1 C10 C15 124.86(14)
O1 C10 C11 115.53(14)
C15 C10 C11 119.61(15)
C12 C11 C10 120.77(15)
C12 C11 H11 119.6
C10 C11 H11 119.6
C11 C12 C13 120.81(14)
C11 C12 H12 119.6
C13 C12 H12 119.6
C14 C13 C12 117.16(15)
C14 C13 C16 117.96(15)
C12 C13 C16 124.88(15)
C15 C14 C13 122.60(16)
C15 C14 H14 118.7
C13 C14 H14 118.7
C14 C15 C10 119.01(15)
C14 C15 H15 120.5
C10 C15 H15 120.5
C17 C16 C13 131.94(16)
C17 C16 H16 114.0
C13 C16 H16 114.0
C16 C17 C19 119.89(15)
C16 C17 S1 130.14(13)
C19 C17 S1 109.96(11)
O3 C18 N2 126.78(18)
O3 C18 S1 123.41(15)
N2 C18 S1 109.81(13)
O2 C19 N2 123.91(15)
O2 C19 C17 125.37(15)
N2 C19 C17 110.72(14)
C6 N1 C7 118.38(14)
C18 N2 C19 117.78(14)
C18 N2 H2 121.0(16)
C19 N2 H2 121.2(16)
C10 O1 C9 117.26(13)
C17 S1 C18 91.72(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.506(3)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 C3 1.511(2)
C2 H2A 0.9700
C2 H2B 0.9700
C3 C4 1.381(2)
C3 C7 1.382(2)
C4 C5 1.380(2)
C4 H4 0.9300
C5 C6 1.384(2)
C5 H5 0.9300
C6 N1 1.337(2)
C6 C8 1.508(2)
C7 N1 1.337(2)
C7 H7 0.9300
C8 C9 1.498(2)
C8 H8A 0.9700
C8 H8B 0.9700
C9 O1 1.4281(19)
C9 H9A 0.9700
C9 H9B 0.9700
C10 O1 1.3638(19)
C10 C15 1.384(2)
C10 C11 1.387(2)
C11 C12 1.374(2)
C11 H11 0.9300
C12 C13 1.398(2)
C12 H12 0.9300
C13 C14 1.392(2)
C13 C16 1.452(2)
C14 C15 1.379(2)
C14 H14 0.9300
C15 H15 0.9300
C16 C17 1.340(2)
C16 H16 0.9300
C17 C19 1.486(2)
C17 S1 1.7488(16)
C18 O3 1.196(2)
C18 N2 1.365(2)
C18 S1 1.7897(19)
C19 O2 1.213(2)
C19 N2 1.371(2)
N2 H2 0.862(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12 S1 . 0.93 2.63 3.3166(16) 131 y
C16 H16 O2 . 0.93 2.49 2.861(2) 104 y
N2 H2 N1 4_666 0.862(10) 1.996(11) 2.8474(19) 169(2) y
C7 H7 O2 4_465 0.93 2.53 3.310(2) 142 y

_cod_database_fobs_code 1548683