#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/90/2239058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2239058
loop_
_publ_author_name
'Golz, Christopher'
'Preut, Hans'
'Strohmann, Carsten'
_publ_section_title
;
 <i>rac</i>-2-Phenyl-1-[(2,4,6-triisopropylbenzene)sulfonyl]aziridine
;
_journal_coeditor_code           FK2077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o153
_journal_paper_doi               10.1107/S1600536814000257
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H31 N O2 S'
_chemical_formula_moiety         'C23 H31 N O2 S'
_chemical_formula_sum            'C23 H31 N O2 S'
_chemical_formula_weight         385.55
_chemical_name_common            N-Tris-2-phenylaziridine
_chemical_name_systematic
;
<i>rac</i>-2-Phenyl-1-[(2,4,6-triisopropylbenzene)sulfonyl]aziridine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.280(4)
_cell_angle_beta                 86.842(4)
_cell_angle_gamma                84.404(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3037(3)
_cell_length_b                   9.6995(5)
_cell_length_c                   18.6675(9)
_cell_measurement_reflns_used    5958
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7650
_cell_measurement_theta_min      2.7080
_cell_volume                     1098.11(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17550
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0409P)^2^+0.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                3633
_reflns_number_total             4314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2077sup1.cif
_cod_data_source_block           I
_cod_database_code               2239058
_cod_database_fobs_code          2239058
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_checksum              24136
_shelx_hkl_file
;
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   2   2   4 538.505 95.0820   1
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   5  -6   6 2699.96 622.145   4
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   5  -6   8 692.262 383.913   4
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   5  -5 -16 335.238 339.599   4
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   5  -5 -10 685.580 416.133   4
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   5  -5  -8 3878.95 791.532   4
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   5  -5  -7 291.914 273.016   4
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   5  -5  -4 1642.78 471.805   4
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   5  -5  -3 1155.52 487.102   4
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   5  -5   1 4836.49 781.953   4
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   5  -5   1 5890.36 774.709   3
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   5  -5   2 10037.4 1016.52   3
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   5  -5   3 2879.90 624.302   4
   5  -5   3 2028.41 529.202   3
   5  -5   4 20172.8 1599.48   4
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   6   2   2 13638.8 1267.00   3
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   7  -4   4 17072.2 1630.64   4
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   7  -3   3 12887.3 1401.84   4
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   7  -3   3 15936.4 1455.15   3
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   7  -2  -1 226.134 358.874   4
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   7  -2   6 9380.07 1127.55   4
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   7  -1  -4 6448.35 1056.21   4
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   7  -1  -3 933.525 515.547   4
   7  -1  -2 1313.44 478.834   4
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   7  -1   3 41236.2 2474.77   4
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   7  -1   3 38155.2 2388.21   3
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   7  -1   4 1105.99 506.277   4
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   7  -1   5 13564.8 1333.50   4
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   7  -1   6 9905.39 1154.25   4
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   7  -1   7 1004.29 401.019   4
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   7   0  -9 4754.96 936.044   4
   7   0  -8 336.361 366.517   4
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   7   0  -5 5020.24 923.473   4
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   7   0  -4 3121.40 712.893   4
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   7   0  -3-247.087 384.014   4
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   7   0   3 9849.74 1157.97   4
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   7   0   3 10767.4 1217.76   3
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   7   0   4 583.430 332.416   4
   7   0   4 868.452 442.763   3
   7   0   5 15366.5 1401.78   4
   7   0   5 16391.5 1530.28   3
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   7   0   6 2312.50 560.638   4
   7   0   6 2549.53 658.646   3
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   7   0   7 398.872 365.659   4
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   7   0   8 5619.53 960.461   3
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   7   0   9 2411.29 643.860   3
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   7   0  10 68.4845 350.121   3
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   7   1  -8 495.272 575.668   4
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   7   1  -7 342.149 355.206   4
   7   1  -6 328.973 332.617   4
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   7   1  -5 2019.43 598.267   4
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   7   1  -5 2444.95 581.013   3
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   7   1  -4 5823.89 958.618   4
   7   1  -4 6044.28 859.661   3
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   7   1  -3 754.043 408.719   4
   7   1  -3 595.154 329.119   3
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   7   1  -2 1501.78 435.536   4
   7   1  -2 1410.63 447.355   3
   7   1  -1 24.8879 306.868   4
   7   1  -1-492.928 389.759   3
   7   1   0-202.151 287.688   4
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   7   1   0 120.108 264.452   3
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   7   1   1 4501.84 818.245   4
   7   1   1 3294.53 670.223   3
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   7   1   2 8393.91 1078.40   4
   7   1   2 9208.51 1102.72   3
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   7   1   3 2209.72 588.041   4
   7   1   3 2592.79 629.758   3
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   7   1   4 1694.13 536.113   4
   7   1   4 1885.72 566.977   3
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   7   1   5 7782.61 987.736   4
   7   1   5 9466.43 1172.24   3
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   7   1   6 213.613 257.341   4
   7   1   6 251.801 347.756   3
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   7   1   7 852.589 452.472   4
   7   1   7 704.071 492.871   3
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   7   1   8 8158.12 960.685   4
   7   1   8 9037.98 1186.89   3
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   7   1   9 1272.08 539.752   3
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   7   1  10 50.1416 444.044   3
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   7   1  11 5296.84 956.897   3
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   7   2  -8 1219.14 599.386   2
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   7   2  -7 6481.47 1073.65   2
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   7   2  -6 66.5922 378.957   2
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   7   2  -5 428.318 327.148   2
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  -7  -2   4 724.576 394.889   5
   7   2  -4 1887.99 594.555   2
  -7  -2   4 1532.48 475.417   1
  -7  -2   3 463.815 421.742   5
   7   2  -3 803.941 452.376   2
  -7  -2   2 6463.97 1005.76   5
   7   2  -2 7038.01 1044.19   2
   7   2  -2 5310.98 870.504   3
  -7  -2   1 5385.33 914.596   5
   7   2  -1 4684.43 883.987   2
   7   2  -1 4764.66 801.165   3
  -7  -2   0 633.277 453.234   5
   7   2   0-189.371 380.487   2
   7   2   0 28.4503 325.977   4
   7   2   0 41.1359 350.146   3
  -7  -2  -1 62.9453 348.035   5
   7   2   1-239.122 349.851   4
   7   2   1 4.68355 369.505   3
   7   2   1 356.753 364.661   2
  -7  -2  -2 6358.55 961.978   5
   7   2   2 6486.02 935.948   4
   7   2   2 4880.06 832.379   3
  -7  -2  -3-13.6755 305.346   5
   7   2   3-615.055 446.344   4
   7   2   3-168.018 297.564   3
  -7  -2  -4 4080.03 785.275   5
   7   2   4 4295.89 756.227   4
   7   2   4 4645.71 834.511   3
  -7  -2  -5 7192.82 1073.56   5
   7   2   5 5972.29 871.335   4
   7   2   5 7393.97 1055.88   3
  -7  -2  -6 1655.50 587.903   5
   7   2   6 1849.38 487.478   4
   7   2   6 2361.77 626.566   3
  -7  -2  -7 515.661 448.349   5
   7   2   7 320.433 298.100   4
   7   2   7 211.026 330.535   3
  -7  -2  -8 995.184 448.827   5
   7   2   8 1438.38 428.727   4
   7   2   8 1441.34 556.796   3
  -7  -2  -9 520.343 393.225   5
   7   2   9 773.402 555.327   3
   7   2  10 12505.4 1492.06   3
  -7  -2 -10 14683.6 1505.88   5
  -7  -2 -11 4767.69 857.487   5
   7   2  11 5299.03 974.747   3
  -7  -2 -12 752.703 419.720   5
  -7  -2 -13 383.347 369.988   5
  -7  -2 -14 1241.07 468.601   5
  -7  -3  10 1972.20 602.699   5
  -7  -3   9 316.329 363.711   5
  -7  -3   9-319.172 345.853  12
  -7  -3   8 1026.21 458.447   5
  -7  -3   7 1334.26 509.789   5
   7   3  -7 862.964 533.484   2
  -7  -3   6 732.560 409.693   5
   7   3  -6 1104.18 585.873   2
   7   3  -5 12632.4 1488.24   2
  -7  -3   5 13650.9 1448.50   5
  -7  -3   4 5176.51 890.434   5
   7   3  -4 5492.16 997.956   2
  -7  -3   3 1812.13 653.921   5
   7   3  -3 781.340 476.224   2
   7   3  -2 17660.9 1701.88   2
  -7  -3   2 17360.3 1665.24   5
   7   3  -1 10036.9 1257.90   2
  -7  -3   1 7926.24 1146.29   5
  -7  -3   0-279.269 340.067   5
   7   3   0 543.831 394.284   2
  -7  -3  -1-461.395 377.841   5
   7   3   1-6.38789 275.479   3
  -7  -3  -2 324.436 354.902   5
   7   3   2 971.545 511.806   2
   7   3   2-230.949 316.650   3
  -7  -3  -3-56.6535 359.399   5
   7   3   3 471.837 395.914   2
   7   3   3-646.589 432.285   3
  -7  -3  -4 5546.39 942.526   5
   7   3   4 8052.11 1071.46   2
   7   3   4 7100.44 1020.03   3
  -7  -3  -5 4596.52 869.729   5
   7   3   5 4035.77 773.455   2
   7   3   5 3662.01 696.525   4
   7   3   5 3919.17 805.800   3
  -7  -3  -6 148.250 393.860   5
   7   3   6-654.583 390.102   4
   7   3   6 121.934 284.093   3
   7   3   6 202.257 278.035   2
  -7  -3  -7 5538.30 959.266   5
   7   3   7 5168.30 819.623   4
   7   3   7 4788.45 932.878   3
  -7  -3  -8 6341.22 1032.63   5
   7   3   8 8065.15 960.922   4
   7   3   8 7190.72 1091.36   3
  -7  -3  -9-44.5119 285.591   5
   7   3   9-386.425 488.148   3
   7   3  10 22824.6 1964.72   3
  -7  -3 -10 20128.7 1851.74   5
  -7  -3 -11 3905.54 800.405   5
   7   3  11 2618.96 779.264   3
  -7  -3 -12 303.966 386.924   5
  -7  -3 -13 482.915 481.468   5
  -7  -4   9 8744.18 1173.44   5
  -7  -4   9 10217.7 1245.85  12
  -7  -4   8 936.584 440.058   5
  -7  -4   8 934.219 561.209  12
  -7  -4   7-66.1145 301.979   5
  -7  -4   7 258.210 365.860  12
  -7  -4   6 18.9481 311.027   5
  -7  -4   6 161.051 299.027  12
   7   4  -5 16017.6 1671.14   2
  -7  -4   5 15412.5 1552.06   5
  -7  -4   4 5447.28 939.774   5
   7   4  -4 7075.03 1112.38   2
  -7  -4   3 2570.33 661.891   5
   7   4  -3 4663.31 915.151   2
   7   4  -2 10133.8 1307.53   2
  -7  -4   2 9755.73 1233.16   5
  -7  -4   1 658.197 486.556   5
   7   4  -1 1749.14 617.949   2
  -7  -4   0 6840.96 1051.59   5
   7   4   0 5792.40 970.263   2
  -7  -4  -1 2151.57 636.086   5
   7   4   1 1990.45 639.554   2
  -7  -4  -2 416.469 304.563   5
   7   4   2 967.277 505.053   2
  -7  -4  -3 61.8766 278.419   5
   7   4   3 923.890 500.307   2
   7   4   3 428.436 395.850   3
  -7  -4  -4 4748.90 894.290   5
   7   4   4 4616.62 859.447   2
   7   4   4 4295.87 821.924   3
  -7  -4  -5 965.374 543.787   5
   7   4   5 477.355 426.080   2
   7   4   5-203.037 320.312   3
   7   4   6 9835.76 1201.61   2
   7   4   6 10077.3 1270.76   3
  -7  -4  -6 12552.0 1422.60   5
   7   4   7 11370.4 1257.70   2
   7   4   7 10388.4 1321.26   3
  -7  -4  -7 9772.13 1271.97   5
  -7  -4  -8 3233.28 761.354   5
   7   4   8 1836.33 532.820   2
   7   4   8 2642.70 576.642   4
   7   4   8 2097.34 581.028   3
  -7  -4  -9-43.0486 339.255   5
   7   4   9 157.505 413.270   3
   7   4   9 294.732 275.199   2
  -7  -4 -10 3409.83 805.740   5
   7   4  10 3588.69 849.742   3
  -7  -4 -11 36.3842 296.937   5
  -7  -5   7-257.307 405.892   5
  -7  -5   7-283.255 411.319  12
  -7  -5   6-518.983 367.935   5
  -7  -5   6-236.136 402.118  12
  -7  -5   5 6853.60 1066.85   5
  -7  -5   5 6908.39 1092.12  12
  -7  -5   4 186.444 305.473   5
  -7  -5   4 325.274 377.392  12
   7   5  -3 19025.9 1808.50   2
  -7  -5   3 13980.5 1542.25  12
  -7  -5   3 15812.0 1597.55   5
  -7  -5   2 4990.15 884.442   5
   7   5  -2 7079.31 1121.38   2
  -7  -5   1-37.2022 310.885   5
   7   5  -1 756.339 499.611   2
  -7  -5   0 2513.58 656.973   5
   7   5   0 1421.56 488.090   2
  -7  -5  -1-264.566 403.813   5
   7   5   1 248.786 284.906   2
  -7  -5  -2 112.972 373.835   5
   7   5   2 147.580 315.460   2
  -7  -5  -3 527.954 435.829   5
   7   5   3-330.593 337.000   2
  -7  -5  -4 2744.28 694.739   5
   7   5   4 1932.40 553.612   2
   7   5   4 1466.29 499.647   3
  -7  -5  -5 4128.78 853.989   5
   7   5   5 3267.59 775.185   2
   7   5   5 2561.14 704.673   3
   7   5   6 21610.3 1779.41   2
   7   5   6 21641.8 1895.32   3
  -7  -5  -6 19256.6 1804.05   5
  -7  -5  -7 5423.19 1013.64   5
   7   5   7 6038.50 921.327   2
   7   5   7 4908.68 956.438   3
  -7  -5  -8 704.403 454.041   5
   7   5   8 276.259 269.756   2
   7   5   8 24.7265 349.124   3
   7   5   9 5791.23 894.271   2
   7   5   9 7016.47 1095.24   3
  -7  -5  -9 8478.35 1211.57   5
  -7  -6   6 5106.09 923.524   5
  -7  -6   6 5556.44 952.745   9
  -7  -6   5 1760.05 577.433   5
  -7  -6   5 1657.03 522.381   9
  -7  -6   4 1928.01 621.783   5
  -7  -6   4 997.774 469.326   9
  -7  -6   3 4093.92 867.020   5
  -7  -6   3 5499.83 878.378   9
  -7  -6   2 627.307 388.827   5
  -7  -6   2 907.301 509.150  12
  -7  -6   1 867.709 524.756   5
   7   6  -1 1382.39 637.440   2
  -7  -6   1 148.911 340.054  12
  -7  -6   0 568.628 398.476   5
   7   6   0 1783.69 641.538   2
  -7  -6  -1 90.4574 375.599   5
   7   6   1 548.829 376.364   2
  -7  -6  -2 5451.33 988.168   5
   7   6   2 4119.14 886.128   2
  -7  -6  -3 2178.08 650.793   5
   7   6   3 2572.44 712.663   2
  -7  -6  -4 824.488 565.476   5
   7   6   4 78.3352 297.649   2
  -7  -6  -5 8209.39 1193.51   5
   7   6   5 5970.42 990.409   2
   7   6   6 1296.71 470.790   2
  -7  -6  -6 1666.24 668.449   5
   7   6   6 693.361 331.384   3
   7   6   7-134.256 311.161   2
   7   6   7 128.467 338.692   3
   7   6   8 1138.97 477.116   2
   7   6   9 15779.4 1507.87   2
  -7  -7   3 982.410 449.685   9
  -7  -7   2 763.173 452.960   9
  -7  -7   1 5.93638 210.702   9
  -7  -7   0 854.403 402.845   9
  -7  -7  -1 58.1060 292.289   9
  -7  -7  -2 3636.40 751.691   9
  -7  -7  -3 435.168 311.015   9
   7   7   3 1199.56 576.267   2
  -7  -7  -4 3013.46 697.031   9
   7   7   4 4631.75 912.336   2
   7   7   5 6660.76 1049.00   2
   7   7   6 209.787 321.207   2
   7   7   7 2981.66 701.898   2
   7   7   8 189.634 305.077   2
   7   7   9 3389.41 735.718   2
  -7  -8  -2 1443.04 578.216   9
  -7  -8  -3-1166.81 499.800   9
  -7  -8  -4 3506.53 782.296   9
  -7  -8  -5 3183.79 714.690   9
  -7  -8  -6-474.321 329.158   9
  -7  -8  -7 3566.63 795.110   9
   7   8   8-67.2124 324.602   2
   7   8   9 708.090 423.417   2
  -8   2   4 225.529 328.151   1
  -8   2   3-224.729 407.609   1
  -8   2   2 2064.14 569.584   1
  -8   2   1 2010.95 661.574   1
  -8   2   0 10744.6 1335.86   1
  -8   2  -1 2629.34 677.878   1
  -8   2  -2 471.264 319.176   1
   8  -2   3 9879.26 1339.10   4
   8  -2   4 2165.85 617.432   4
   8  -2   4 4534.53 876.375   3
   8  -2   5 898.643 569.339   4
   8  -2   5-25.9601 340.445   3
  -8   1   6 6066.88 1002.58   1
  -8   1   5 1844.69 602.635   1
  -8   1   4 1186.65 433.838   1
  -8   1   3 136.460 329.313   1
  -8   1   2 312.787 296.422   1
  -8   1   1 8006.99 1113.30   1
   8  -1   1 178.444 356.488   4
   8  -1   2 3000.91 760.463   4
   8  -1   2 1031.00 478.632   3
   8  -1   3 5466.40 983.049   4
   8  -1   3 4983.42 901.185   3
   8  -1   4 3686.79 839.266   4
   8  -1   4 4929.02 918.037   3
   8  -1   5 8792.26 1158.35   4
   8  -1   5 8889.02 1207.80   3
  -8   0   7-1221.85 503.211   1
  -8   0   6 98.9362 328.061   1
   8   0   0 1235.72 596.854   4
   8   0   0 1194.25 479.640   3
   8   0   1 5708.76 1004.22   4
   8   0   1 5240.54 912.289   3
   8   0   2 677.963 374.719   4
   8   0   2 1059.32 425.253   3
   8   0   3 3565.68 791.013   4
   8   0   3 3359.09 734.492   3
   8   0   4 16512.5 1624.69   4
   8   0   4 17400.6 1682.76   3
   8   0   5 7856.20 1081.95   4
   8   0   5 7127.80 1090.66   3
   8   0   6 9396.62 1178.43   4
   8   1  -2 1292.62 482.555   3
   8   1  -1 2345.51 680.871   4
   8   1  -1 2587.20 668.294   3
   8   1   0 89.0431 353.723   4
   8   1   0 242.534 257.421   3
   8   1   1 3350.77 797.029   4
   8   1   1 2743.50 673.647   3
   8   1   2 1704.51 635.728   4
   8   1   2 2005.93 537.784   3
   8   1   3 1262.07 540.153   4
   8   1   3 2346.68 665.013   3
   8   1   4 1671.15 576.620   4
   8   1   4 3920.29 822.816   3
   8   1   5 5684.63 944.386   4
   8   1   5 6146.61 1048.74   3
   8   1   6 4620.64 855.212   4
   8   2  -3-134.578 271.248   3
   8   2  -2 546.045 323.798   3
   8   2  -1-107.825 347.534   3
   8   2   0 66.0187 340.040   4
   8   2   0-321.298 405.863   3
   8   2   1-311.600 456.264   4
   8   2   1 785.895 410.745   3
   8   2   2 5313.20 933.266   4
   8   2   2 4397.02 842.712   3
   8   2   3 2241.62 659.504   4
   8   2   3 2249.66 647.459   3
   8   2   4 5476.90 954.618   4
   8   2   4 7525.41 1130.94   3
   8   2   5 9546.69 1187.54   4
   8   2   6 2799.72 682.064   4
   8   3  -3 832.620 359.192   3
   8   3  -2 3011.21 745.894   3
   8   3  -1 1318.60 477.985   3
   8   3   0-305.138 378.928   3
   8   3   1 2534.89 650.422   4
   8   3   1 4289.57 854.779   3
   8   3   2 6210.53 1015.48   4
   8   3   2 5606.74 995.408   3
   8   3   3 1093.70 442.869   4
   8   3   3 788.016 496.505   3
   8   3   4 4967.50 887.410   4
   8   3   5 9399.85 1184.72   4
   8   3   6 192.460 424.385   4
   8   4   4 4443.64 868.129   4
   8   4   5 6184.17 1013.66   2
   8   4   5 5766.33 905.778   4
   8   4   6 463.938 402.326   4
   8   4   6 592.223 446.426   2
   8   5   7 4424.56 886.352   2
   8   5   8 1009.28 506.155   2
   0   0   0    0.00    0.00   0
TITL 2736 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073   6.303729   9.699456  18.667507  75.2797  86.8420  84.4035
ZERR    2.00   0.000307   0.000482   0.000922   0.0043   0.0040   0.0040
LATT  1
SFAC C H N O S
UNIT 46.00 62.00 2.00 4.00 2.00
TREF
HKLF 4
END
;
_shelx_res_checksum              30287
_shelx_res_file
;
TITL    2736 in P-1
CELL 0.71073   6.303729   9.699456  18.667507  75.2797  86.8420  84.4035
ZERR    2.00   0.000307   0.000482   0.000922   0.0043   0.0040   0.0040
LATT  1
SFAC    C   H   N   O   S
UNIT    46  62   2   4   2
TEMP -100
OMIT -3 52
L.S.    4
FMAP    2
PLAN    10
MPLA 6 C14 C13 C12 C11 C10 C9 S
ACTA
WGHT    0.040900    0.549400
FVAR       9.20750
S     5    0.057213    0.429784    0.836005    11.00000    0.02094    0.02141 =
         0.02260   -0.00021   -0.00392   -0.00145
N     3    0.289049    0.413057    0.876764    11.00000    0.02269    0.02214 =
         0.01953   -0.00380   -0.00303   -0.00233
O1    4    0.014033    0.287428    0.836209    11.00000    0.03152    0.02287 =
         0.03469    0.00065   -0.01058   -0.00726
O2    4   -0.103095    0.510630    0.870071    11.00000    0.02625    0.03207 =
         0.03014    0.00167    0.00388    0.00455
C1    1    0.332717    0.521862    0.915611    11.00000    0.03761    0.02326 =
         0.02849   -0.00805   -0.01077   -0.00141
AFIX  23
H1A   2    0.226986    0.605654    0.911827    11.00000   -1.20000
H1B   2    0.482894    0.542443    0.917242    11.00000   -1.20000
AFIX   0
C2    1    0.269796    0.380418    0.959943    11.00000    0.02945    0.02590 =
         0.01880   -0.00712   -0.00135    0.00151
AFIX  13
H2    2    0.120581    0.380518    0.981114    11.00000   -1.20000
AFIX   0
C3    1    0.422103    0.263547    1.000299    11.00000    0.02776    0.02196 =
         0.02046   -0.00799   -0.00498   -0.00164
C4    1    0.628585    0.242276    0.973335    11.00000    0.03030    0.02589 =
         0.03107   -0.00271   -0.00139   -0.00294
AFIX  43
H4    2    0.674139    0.302378    0.927655    11.00000   -1.20000
AFIX   0
C5    1    0.769167    0.134231    1.012349    11.00000    0.02951    0.03200 =
         0.04245   -0.00940   -0.00423    0.00350
AFIX  43
H5    2    0.911396    0.122036    0.993895    11.00000   -1.20000
AFIX   0
C6    1    0.703495    0.044041    1.078020    11.00000    0.04825    0.02902 =
         0.03522   -0.00658   -0.01449    0.01062
AFIX  43
H6    2    0.799838   -0.030291    1.104728    11.00000   -1.20000
AFIX   0
C7    1    0.497108    0.062845    1.104431    11.00000    0.05718    0.03661 =
         0.02454    0.00273   -0.00163    0.00460
AFIX  43
H7    2    0.450760    0.000227    1.149202    11.00000   -1.20000
AFIX   0
C8    1    0.355990    0.172582    1.066193    11.00000    0.03722    0.03541 =
         0.02229   -0.00590    0.00122    0.00107
AFIX  43
H8    2    0.214427    0.185336    1.085126    11.00000   -1.20000
AFIX   0
C9    1    0.121069    0.523783    0.743016    11.00000    0.02274    0.01997 =
         0.01895   -0.00381   -0.00580   -0.00291
C10   1    0.020678    0.660794    0.710380    11.00000    0.02592    0.01931 =
         0.02597   -0.00562   -0.00348    0.00014
C11   1    0.060944    0.716619    0.634785    11.00000    0.03333    0.02048 =
         0.02647   -0.00033   -0.00452    0.00561
AFIX  43
H11   2   -0.006740    0.807726    0.611624    11.00000   -1.20000
AFIX   0
C12   1    0.194716    0.645716    0.591887    11.00000    0.03387    0.02822 =
         0.02188   -0.00380   -0.00534    0.00169
C13   1    0.296055    0.514631    0.626724    11.00000    0.02934    0.02755 =
         0.02526   -0.00970   -0.00398    0.00533
AFIX  43
H13   2    0.391370    0.466298    0.598135    11.00000   -1.20000
AFIX   0
C14   1    0.264875    0.450432    0.701567    11.00000    0.02295    0.02006 =
         0.02471   -0.00647   -0.00831   -0.00007
C15   1   -0.057799    0.905921    0.733401    11.00000    0.08121    0.03190 =
         0.07357   -0.02513    0.02579   -0.00895
AFIX 137
H15A  2   -0.083629    0.955296    0.681517    11.00000   -1.50000
H15B  2    0.094626    0.901128    0.742615    11.00000   -1.50000
H15C  2   -0.139170    0.958482    0.765803    11.00000   -1.50000
AFIX   0
C16   1   -0.127863    0.755413    0.749311    11.00000    0.03926    0.02054 =
         0.02952   -0.00368    0.00348    0.00479
AFIX  13
H16   2   -0.116971    0.712934    0.803849    11.00000   -1.20000
AFIX   0
C17   1   -0.356448    0.754745    0.730402    11.00000    0.03550    0.08428 =
         0.11728   -0.06594   -0.00032    0.01114
AFIX 137
H17A  2   -0.373161    0.795839    0.677143    11.00000   -1.50000
H17B  2   -0.448398    0.811791    0.758148    11.00000   -1.50000
H17C  2   -0.396798    0.656169    0.743589    11.00000   -1.50000
AFIX   0
C18   1    0.351705    0.845663    0.498033    11.00000    0.08687    0.07125 =
         0.04130    0.00334    0.01777   -0.02445
AFIX 137
H18A  2    0.263285    0.917739    0.517403    11.00000   -1.50000
H18B  2    0.381481    0.883706    0.444954    11.00000   -1.50000
H18C  2    0.486248    0.821868    0.524147    11.00000   -1.50000
AFIX   0
C19   1    0.234048    0.711843    0.509810    11.00000    0.05171    0.03806 =
         0.02274   -0.00223    0.00096    0.01295
AFIX  13
H19   2    0.327844    0.640674    0.489426    11.00000   -1.20000
AFIX   0
C20   1    0.028529    0.742914    0.467544    11.00000    0.07443    0.08371 =
         0.02915   -0.00115   -0.01554    0.00791
AFIX 137
H20A  2   -0.044340    0.655118    0.476226    11.00000   -1.50000
H20B  2    0.061489    0.777659    0.414447    11.00000   -1.50000
H20C  2   -0.064154    0.816011    0.484690    11.00000   -1.50000
AFIX   0
C21   1    0.630171    0.319247    0.715400    11.00000    0.03294    0.04040 =
         0.05799   -0.00656   -0.01712    0.00972
AFIX 137
H21A  2    0.658653    0.339671    0.661762    11.00000   -1.50000
H21B  2    0.710135    0.229204    0.739677    11.00000   -1.50000
H21C  2    0.674640    0.397139    0.734247    11.00000   -1.50000
AFIX   0
C22   1    0.391743    0.306350    0.731795    11.00000    0.03057    0.02185 =
         0.02533   -0.00733   -0.00953    0.00542
AFIX  13
H22   2    0.367787    0.278170    0.786795    11.00000   -1.20000
AFIX   0
C23   1    0.313320    0.191164    0.699893    11.00000    0.05167    0.02438 =
         0.04704   -0.01256   -0.01973    0.00556
AFIX 137
H23A  2    0.161138    0.183457    0.712331    11.00000   -1.50000
H23B  2    0.393262    0.099172    0.720939    11.00000   -1.50000
H23C  2    0.335161    0.216840    0.645909    11.00000   -1.50000
AFIX   0
HKLF 4
REM     2736 in P-1
REM R1 =  0.0417 for    3633 Fo > 4sig(Fo)  and  0.0518 for all    4314 data
REM    250 parameters refined using      0 restraints
END
WGHT      0.0397      0.5652
REM Highest difference peak  0.344,  deepest hole -0.349,  1-sigma level  0.044
Q1    1   0.1001  0.4830  0.7863  11.00000  0.05    0.34
Q2    1   0.2127  0.6812  0.5502  11.00000  0.05    0.24
Q3    1   0.1792  0.4313  0.8573  11.00000  0.05    0.23
Q4    1   0.3233  0.3758  0.7190  11.00000  0.05    0.22
Q5    1   0.3564  0.3183  0.9786  11.00000  0.05    0.21
Q6    1  -0.0699  0.5163  0.8205  11.00000  0.05    0.21
Q7    1   0.0074  0.6598  0.6705  11.00000  0.05    0.21
Q8    1   0.0509  0.9415  0.6981  11.00000  0.05    0.21
Q9    1  -0.0462  0.7033  0.7353  11.00000  0.05    0.20
Q10   1  -0.2589  0.7512  0.7384  11.00000  0.05    0.20
;
_shelxl_version_number           2.013
#END Tags that were not found in dictionaries
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 S 0.05721(6) 0.42978(4) 0.83601(2) 0.02251(13) Uani d 1
N N 0.2890(2) 0.41306(14) 0.87676(7) 0.0216(3) Uani d 1
O O1 0.01403(19) 0.28743(12) 0.83621(7) 0.0304(3) Uani d 1
O O2 -0.10310(19) 0.51063(13) 0.87007(7) 0.0319(3) Uani d 1
C C1 0.3327(3) 0.52186(18) 0.91561(10) 0.0292(4) Uani d 1
H H1A 0.2270 0.6057 0.9118 0.035 Uiso calc 1
H H1B 0.4829 0.5424 0.9172 0.035 Uiso calc 1
C C2 0.2698(3) 0.38042(18) 0.95994(9) 0.0247(4) Uani d 1
H H2 0.1206 0.3805 0.9811 0.030 Uiso calc 1
C C3 0.4221(3) 0.26355(17) 1.00030(9) 0.0228(4) Uani d 1
C C4 0.6286(3) 0.24228(19) 0.97333(10) 0.0298(4) Uani d 1
H H4 0.6741 0.3024 0.9277 0.036 Uiso calc 1
C C5 0.7692(3) 0.1342(2) 1.01235(11) 0.0349(4) Uani d 1
H H5 0.9114 0.1220 0.9939 0.042 Uiso calc 1
C C6 0.7035(3) 0.0440(2) 1.07802(11) 0.0382(5) Uani d 1
H H6 0.7998 -0.0303 1.1047 0.046 Uiso calc 1
C C7 0.4971(4) 0.0628(2) 1.10443(11) 0.0419(5) Uani d 1
H H7 0.4508 0.0002 1.1492 0.050 Uiso calc 1
C C8 0.3560(3) 0.1726(2) 1.06619(10) 0.0322(4) Uani d 1
H H8 0.2144 0.1853 1.0851 0.039 Uiso calc 1
C C9 0.1211(3) 0.52378(17) 0.74302(9) 0.0205(3) Uani d 1
C C10 0.0207(3) 0.66079(17) 0.71038(9) 0.0238(4) Uani d 1
C C11 0.0609(3) 0.71662(18) 0.63479(9) 0.0282(4) Uani d 1
H H11 -0.0067 0.8077 0.6116 0.034 Uiso calc 1
C C12 0.1947(3) 0.64572(19) 0.59189(9) 0.0286(4) Uani d 1
C C13 0.2961(3) 0.51463(18) 0.62672(9) 0.0272(4) Uani d 1
H H13 0.3914 0.4663 0.5981 0.033 Uiso calc 1
C C14 0.2649(3) 0.45043(17) 0.70157(9) 0.0222(4) Uani d 1
C C15 -0.0578(5) 0.9059(2) 0.73340(15) 0.0609(7) Uani d 1
H H15A -0.0836 0.9553 0.6815 0.091 Uiso calc 1
H H15B 0.0946 0.9011 0.7426 0.091 Uiso calc 1
H H15C -0.1392 0.9585 0.7658 0.091 Uiso calc 1
C C16 -0.1279(3) 0.75541(18) 0.74931(10) 0.0309(4) Uani d 1
H H16 -0.1170 0.7129 0.8038 0.037 Uiso calc 1
C C17 -0.3564(4) 0.7547(3) 0.73040(19) 0.0728(9) Uani d 1
H H17A -0.3732 0.7958 0.6771 0.109 Uiso calc 1
H H17B -0.4484 0.8118 0.7581 0.109 Uiso calc 1
H H17C -0.3968 0.6562 0.7436 0.109 Uiso calc 1
C C18 0.3517(5) 0.8457(3) 0.49803(14) 0.0692(8) Uani d 1
H H18A 0.2633 0.9177 0.5174 0.104 Uiso calc 1
H H18B 0.3815 0.8837 0.4450 0.104 Uiso calc 1
H H18C 0.4862 0.8219 0.5241 0.104 Uiso calc 1
C C19 0.2340(3) 0.7118(2) 0.50981(10) 0.0397(5) Uani d 1
H H19 0.3278 0.6407 0.4894 0.048 Uiso calc 1
C C20 0.0285(4) 0.7429(3) 0.46754(13) 0.0653(7) Uani d 1
H H20A -0.0443 0.6551 0.4762 0.098 Uiso calc 1
H H20B 0.0615 0.7777 0.4144 0.098 Uiso calc 1
H H20C -0.0642 0.8160 0.4847 0.098 Uiso calc 1
C C21 0.6302(3) 0.3192(2) 0.71540(13) 0.0451(5) Uani d 1
H H21A 0.6587 0.3397 0.6618 0.068 Uiso calc 1
H H21B 0.7101 0.2292 0.7397 0.068 Uiso calc 1
H H21C 0.6746 0.3971 0.7342 0.068 Uiso calc 1
C C22 0.3917(3) 0.30635(18) 0.73179(10) 0.0258(4) Uani d 1
H H22 0.3678 0.2782 0.7868 0.031 Uiso calc 1
C C23 0.3133(4) 0.1912(2) 0.69989(12) 0.0403(5) Uani d 1
H H23A 0.1611 0.1835 0.7123 0.060 Uiso calc 1
H H23B 0.3933 0.0992 0.7209 0.060 Uiso calc 1
H H23C 0.3352 0.2168 0.6459 0.060 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
S 0.0209(2) 0.0214(2) 0.0226(2) -0.00145(16) -0.00392(16) -0.00021(16)
N 0.0227(7) 0.0221(7) 0.0195(7) -0.0023(6) -0.0030(6) -0.0038(5)
O1 0.0315(7) 0.0229(6) 0.0347(7) -0.0073(5) -0.0106(5) 0.0006(5)
O2 0.0262(7) 0.0321(7) 0.0301(7) 0.0046(5) 0.0039(5) 0.0017(5)
C1 0.0376(10) 0.0233(9) 0.0285(9) -0.0014(8) -0.0108(8) -0.0080(7)
C2 0.0295(9) 0.0259(9) 0.0188(8) 0.0015(7) -0.0014(7) -0.0071(7)
C3 0.0278(9) 0.0220(8) 0.0205(8) -0.0016(7) -0.0050(7) -0.0080(7)
C4 0.0303(10) 0.0259(9) 0.0311(10) -0.0029(7) -0.0014(8) -0.0027(7)
C5 0.0295(10) 0.0320(10) 0.0425(11) 0.0035(8) -0.0042(8) -0.0094(8)
C6 0.0482(13) 0.0290(10) 0.0352(11) 0.0106(9) -0.0145(9) -0.0066(8)
C7 0.0572(14) 0.0366(11) 0.0245(10) 0.0046(10) -0.0016(9) 0.0027(8)
C8 0.0372(11) 0.0354(10) 0.0223(9) 0.0011(8) 0.0012(8) -0.0059(8)
C9 0.0227(8) 0.0200(8) 0.0189(8) -0.0029(6) -0.0058(6) -0.0038(6)
C10 0.0259(9) 0.0193(8) 0.0260(9) 0.0001(7) -0.0035(7) -0.0056(7)
C11 0.0333(10) 0.0205(8) 0.0265(9) 0.0056(7) -0.0045(7) -0.0003(7)
C12 0.0339(10) 0.0282(9) 0.0219(9) 0.0017(8) -0.0053(7) -0.0038(7)
C13 0.0293(9) 0.0276(9) 0.0253(9) 0.0053(7) -0.0040(7) -0.0097(7)
C14 0.0230(9) 0.0201(8) 0.0247(8) -0.0001(7) -0.0083(7) -0.0065(7)
C15 0.0812(19) 0.0319(12) 0.0736(17) -0.0089(12) 0.0258(14) -0.0251(12)
C16 0.0393(11) 0.0205(9) 0.0295(9) 0.0048(8) 0.0035(8) -0.0037(7)
C17 0.0355(13) 0.084(2) 0.117(3) 0.0111(13) -0.0003(14) -0.0659(19)
C18 0.087(2) 0.0712(18) 0.0413(14) -0.0245(15) 0.0178(13) 0.0033(12)
C19 0.0517(13) 0.0381(11) 0.0227(9) 0.0129(9) 0.0010(9) -0.0022(8)
C20 0.0744(18) 0.0837(19) 0.0292(12) 0.0079(15) -0.0155(12) -0.0012(12)
C21 0.0329(11) 0.0404(12) 0.0580(14) 0.0097(9) -0.0171(10) -0.0066(10)
C22 0.0306(9) 0.0219(9) 0.0253(9) 0.0054(7) -0.0095(7) -0.0073(7)
C23 0.0517(13) 0.0244(10) 0.0470(12) 0.0056(9) -0.0197(10) -0.0126(9)
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
O1 S O2 116.59(8)
O1 S N 105.66(7)
O2 S N 111.07(7)
O1 S C9 108.62(7)
O2 S C9 111.50(7)
N S C9 102.29(7)
C1 N C2 59.91(11)
C1 N S 118.58(11)
C2 N S 113.79(11)
N C1 C2 60.94(10)
N C1 H1A 117.7
C2 C1 H1A 117.7
N C1 H1B 117.7
C2 C1 H1B 117.7
H1A C1 H1B 114.8
C3 C2 C1 124.07(16)
C3 C2 N 115.58(13)
C1 C2 N 59.15(10)
C3 C2 H2 115.3
C1 C2 H2 115.3
N C2 H2 115.3
C4 C3 C8 119.08(16)
C4 C3 C2 121.46(15)
C8 C3 C2 119.45(16)
C5 C4 C3 120.59(17)
C5 C4 H4 119.7
C3 C4 H4 119.7
C6 C5 C4 120.28(18)
C6 C5 H5 119.9
C4 C5 H5 119.9
C7 C6 C5 119.43(18)
C7 C6 H6 120.3
C5 C6 H6 120.3
C6 C7 C8 120.63(18)
C6 C7 H7 119.7
C8 C7 H7 119.7
C3 C8 C7 119.96(18)
C3 C8 H8 120.0
C7 C8 H8 120.0
C14 C9 C10 121.29(15)
C14 C9 S 116.84(12)
C10 C9 S 121.69(12)
C11 C10 C9 117.04(15)
C11 C10 C16 116.07(14)
C9 C10 C16 126.88(15)
C12 C11 C10 123.22(15)
C12 C11 H11 118.4
C10 C11 H11 118.4
C13 C12 C11 117.74(16)
C13 C12 C19 121.16(16)
C11 C12 C19 121.07(16)
C12 C13 C14 123.04(16)
C12 C13 H13 118.5
C14 C13 H13 118.5
C13 C14 C9 117.56(15)
C13 C14 C22 116.53(15)
C9 C14 C22 125.91(15)
C16 C15 H15A 109.5
C16 C15 H15B 109.5
H15A C15 H15B 109.5
C16 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
C17 C16 C15 112.2(2)
C17 C16 C10 111.28(16)
C15 C16 C10 111.45(16)
C17 C16 H16 107.2
C15 C16 H16 107.2
C10 C16 H16 107.2
C16 C17 H17A 109.5
C16 C17 H17B 109.5
H17A C17 H17B 109.5
C16 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C19 C18 H18A 109.5
C19 C18 H18B 109.5
H18A C18 H18B 109.5
C19 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
C20 C19 C18 111.1(2)
C20 C19 C12 111.87(18)
C18 C19 C12 110.91(17)
C20 C19 H19 107.6
C18 C19 H19 107.6
C12 C19 H19 107.6
C19 C20 H20A 109.5
C19 C20 H20B 109.5
H20A C20 H20B 109.5
C19 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
C22 C21 H21A 109.5
C22 C21 H21B 109.5
H21A C21 H21B 109.5
C22 C21 H21C 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
C23 C22 C21 111.22(16)
C23 C22 C14 110.57(14)
C21 C22 C14 110.51(15)
C23 C22 H22 108.1
C21 C22 H22 108.1
C14 C22 H22 108.1
C22 C23 H23A 109.5
C22 C23 H23B 109.5
H23A C23 H23B 109.5
C22 C23 H23C 109.5
H23A C23 H23C 109.5
H23B C23 H23C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S O1 1.4322(12)
S O2 1.4382(13)
S N 1.6597(14)
S C9 1.7880(16)
N C1 1.478(2)
N C2 1.504(2)
C1 C2 1.489(2)
C1 H1A 0.9900
C1 H1B 0.9900
C2 C3 1.486(2)
C2 H2 1.0000
C3 C4 1.385(2)
C3 C8 1.389(2)
C4 C5 1.384(3)
C4 H4 0.9500
C5 C6 1.382(3)
C5 H5 0.9500
C6 C7 1.378(3)
C6 H6 0.9500
C7 C8 1.390(3)
C7 H7 0.9500
C8 H8 0.9500
C9 C14 1.415(2)
C9 C10 1.416(2)
C10 C11 1.396(2)
C10 C16 1.531(2)
C11 C12 1.385(2)
C11 H11 0.9500
C12 C13 1.384(2)
C12 C19 1.520(2)
C13 C14 1.389(2)
C13 H13 0.9500
C14 C22 1.530(2)
C15 C16 1.518(3)
C15 H15A 0.9800
C15 H15B 0.9800
C15 H15C 0.9800
C16 C17 1.503(3)
C16 H16 1.0000
C17 H17A 0.9800
C17 H17B 0.9800
C17 H17C 0.9800
C18 C19 1.519(3)
C18 H18A 0.9800
C18 H18B 0.9800
C18 H18C 0.9800
C19 C20 1.519(3)
C19 H19 1.0000
C20 H20A 0.9800
C20 H20B 0.9800
C20 H20C 0.9800
C21 C22 1.528(3)
C21 H21A 0.9800
C21 H21B 0.9800
C21 H21C 0.9800
C22 C23 1.525(2)
C22 H22 1.0000
C23 H23A 0.9800
C23 H23B 0.9800
C23 H23C 0.9800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 135059307