#------------------------------------------------------------------------------
#$Date: 2021-07-10 07:41:05 +0300 (Sat, 10 Jul 2021) $
#$Revision: 267456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243864.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_2243864
loop_
_publ_author_name
'Purandara, H.'
'Foro, Sabine'
'Thimme Gowda, B.'
_publ_section_title
;
 Crystal structures of three <i>N</i>-acylhydrazone isomers
;
_journal_coeditor_code           MW2177
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              780
_journal_page_last               784
_journal_paper_doi               10.1107/S2056989021006885
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C15 H13 Cl2 N3 O3 S'
_chemical_formula_moiety         'C15 H13 Cl2 N3 O3 S'
_chemical_formula_sum            'C15 H13 Cl2 N3 O3 S'
_chemical_formula_weight         386.24
_chemical_name_systematic
(<i>E</i>)-4-Chloro-<i>N</i>-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}benzenesulfonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           <i>SHELXL2014/6</i>
_cell_angle_alpha                67.220(10)
_cell_angle_beta                 66.800(10)
_cell_angle_gamma                86.320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4910(10)
_cell_length_b                   9.9760(10)
_cell_length_c                   10.4460(10)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.55
_cell_volume                     833.59(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2013/1</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Sapphire CCD
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.548
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED, Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+1.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2688
_reflns_number_total             3354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2177sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        833.59(17)
_cod_database_code               2243864
_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   0.831
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_file
;
   0   0   2 91807.4 491.434   5
   0   0  -2 88999.8 430.747   6
   0   0   2 92792.7 523.102   2
   0   0   3 7514.93 44.1856   5
   0   0   3 7496.49 46.6747   2
   0   0  -3 7478.01 38.1641   6
   0   0   4 1474.13 24.0725   5
   0   0   4 1431.01 25.7735   2
   0   0  -4 1400.63 20.2436   6
   0   0  -5 377.762 13.2015   6
   0   0   5 347.615 16.7586   2
   0   0   6 47.2945 13.3330   2
   0   0  -6 50.4773 9.87691   6
   0   0   7 1113.57 31.4018   2
   0   0   8 123.714 17.7055   2
   0   0   9 28.1034 17.5683   2
   0   0  10 595.029 32.8370   2
   0   0  11 112.478 24.4616   2
   0  -1  10 323.152 29.2280   2
   0  -1   9 163.327 21.2986   2
   0  -1   8 17.0569 14.8435   2
   0  -1   7 272.085 19.9605   2
   0  -1   6 88.1673 13.6643   5
   0  -1   6 101.062 15.2982   2
   0  -1   5 5020.08 49.1220   5
   0   1  -5 5101.94 37.0645   6
   0  -1   5 4988.87 53.1476   2
   0   1  -4 2283.36 22.0950   6
   0  -1   4 2264.18 33.0223   2
   0  -1   4 2278.80 30.1892   5
   0  -1   3 6380.71 46.8763   2
   0   1  -3 6448.28 30.2404   6
   0  -1   3 6345.83 42.6673   5
   0  -1   2 17922.4 59.3856   5
   0  -1   2 18152.5 65.4262   2
   0  -1   1 33.4262 7.16340   2
   0  -1   1 31.8821 5.69427   5
   0   1   2 1055.41 15.0688   2
   0  -1  -2 1065.95 13.0519   1
   0  -1  -2 1025.93 14.7469   6
   0   1   3 608.626 15.4877   2
   0  -1  -3 659.367 14.8198   6
   0  -1  -4 2092.52 26.7722   6
   0   1   4 1984.03 28.2286   2
   0  -1  -5 1627.16 26.6453   6
   0   1   5 1718.12 29.6274   2
   0  -1  -6 68.7192 11.6070   6
   0   1   6 76.1513 14.4596   2
   0   1   7 59.6668 15.1609   2
   0  -1  -7 103.288 12.7698   6
   0   1   8 850.262 30.3421   2
   0   1   9 1407.28 39.9936   2
   0   1  10 1422.19 42.5998   2
   0   1  11 117.544 17.9336   2
   0  -2  10 77.2893 21.1353   2
   0  -2   9 302.199 25.1283   2
   0  -2   8 272.828 22.2220   2
   0  -2   7 153.783 18.0711   2
   0  -2   6 48.1496 13.3874   5
   0  -2   6 65.1746 15.5016   2
   0   2  -5 44.2074 10.4097   4
   0  -2   5 57.7987 13.7965   2
   0  -2   5 38.6963 12.5029   5
   0   2  -4 1382.64 21.1312   4
   0  -2   4 1274.07 25.1299   5
   0  -2   4 1379.29 28.9876   2
   0  -2   3 1085.10 22.7181   2
   0   2  -3 1093.83 16.7839   4
   0  -2   3 1087.91 20.4767   5
   0  -2   2 739.649 17.8174   2
   0   2  -2 754.089 12.4627   4
   0  -2   2 762.033 15.5784   5
   0  -2   1 6414.02 35.6948   5
   0   2  -1 6414.36 29.0932   4
   0  -2   1 6331.42 39.7797   2
   0   2   0 4087.68 23.4839   4
   0  -2   0 4149.11 29.0344   2
   0   2   1 27986.2 262.790   4
   0  -2  -1 26528.1 252.326   6
   0  -2  -2 2589.84 19.7595   1
   0  -2  -2 2575.60 24.8446   6
   0  -2  -3 1021.96 15.5197   1
   0   2   3 1024.99 18.4731   2
   0  -2  -3 1053.79 19.0871   6
   0  -2  -4 13535.0 60.5095   1
   0  -2  -4 13904.8 69.8819   6
   0   2   4 13755.0 70.7377   2
   0  -2  -5 10.8160 8.41833   1
   0  -2  -5 8.34774 10.6936   6
   0   2   5-2.98515 10.4316   2
   0  -2  -6 841.617 23.2935   6
   0   2   6 812.004 24.0007   2
   0  -2  -7 308.548 17.6623   6
   0   2   7 312.953 18.9482   2
   0  -2  -8 54.2164 13.4590   6
   0   2   8 67.0444 16.0181   2
   0   2   9 91.8634 16.7837   2
   0  -2  -9 65.2418 13.5486   1
   0   2  10 118.220 18.0410   2
   0   2  11 18.5651 17.0165   2
   0  -3   9 891.026 38.8529   2
   0  -3   8 23.2479 18.8003   2
   0  -3   7 1078.41 35.6291   2
   0  -3   6 507.489 25.3974   2
   0  -3   5 1033.72 26.7935   5
   0  -3   5 1089.58 30.4816   2
   0  -3   4 2005.05 32.9370   5
   0   3  -4 1985.59 25.5346   4
   0  -3   4 1976.43 35.6673   2
   0   3  -3 5325.23 36.9176   4
   0  -3   3 5699.57 53.6245   2
   0  -3   3 5350.54 46.7711   5
   0  -3   2 4536.16 43.6021   2
   0   3  -2 4578.25 31.7474   4
   0  -3   2 4626.69 39.9628   5
   0   3  -1 396.640 11.0213   4
   0  -3   1 400.802 14.5577   2
   0  -3   1 378.671 12.8032   5
   0   3   0 3452.04 26.8068   4
   0  -3   0 3407.66 21.5128   6
   0  -3   0 3495.49 33.1412   2
   0   3   1 71841.0 501.012   4
   0  -3  -1 72479.1 477.819   6
   0  -3  -2 383.582 12.5325   6
   0  -3  -3 18704.6 79.0616   6
   0  -3  -3 18997.7 63.0187   1
   0  -3  -4 353.810 16.1776   6
   0  -3  -4 334.430 11.7392   1
   0  -3  -5 2626.99 36.5936   6
   0   3   5 2536.90 35.3466   2
   0  -3  -5 2541.80 29.6454   1
   0  -3  -6 2136.59 35.7684   6
   0  -3  -6 2176.01 30.9683   1
   0   3   6 2072.96 35.7584   2
   0  -3  -7 162.648 12.4739   1
   0   3   7 168.591 15.4194   2
   0  -3  -7 238.615 17.4125   6
   0  -3  -8-4.78025 14.1132   6
   0   3   8-3.24921 13.4601   2
   0  -3  -8 15.2307 10.9215   1
   0   3   9 310.916 22.4869   2
   0  -3  -9 292.770 19.8087   6
   0   3  10-0.26502 12.6135   2
   0   3  11 578.309 29.7957   2
   0  -4   9 47.6233 23.3533   2
   0  -4   8-19.1703 18.0908   2
   0  -4   7 94.0198 20.9862   2
   0  -4   6 7.10782 16.5538   2
   0  -4   5-15.5262 14.6102   2
   0  -4   4 2247.44 37.0247   5
   0  -4   4 2205.90 40.9004   2
   0  -4   3 58.7463 11.2571   5
   0  -4   3 68.6132 14.0696   2
   0   4  -2 1749.96 22.8515   4
   0  -4   2 1721.72 31.4922   2
   0  -4   2 1743.68 28.6862   5
   0  -4   1 37.4521 10.4467   5
   0   4  -1 37.6144 8.41372   4
   0  -4   1 30.9981 11.1721   2
   0  -4   0 4.09856 11.1510   2
   0  -4   0 8.11199 9.92100   5
   0  -4   0 3.33557 5.20247   6
   0   4   0-3.14173 8.23112   4
   0  -4  -1 3253.23 29.1381   6
   0  -4  -1 3278.56 36.0965   2
   0   4   1 3342.89 31.4520   4
   0  -4  -2 0.96604 9.48790   6
   0   4   2 9.39489 10.1926   4
   0  -4  -3 1847.27 28.6347   6
   0  -4  -4 1403.64 21.4859   1
   0  -4  -4 1358.28 27.3088   6
   0  -4  -5 1888.90 33.9590   6
   0  -4  -5 1800.81 25.5702   1
   0  -4  -6 1389.04 24.9813   1
   0  -4  -6 1393.36 32.5462   6
   0  -4  -7 676.632 25.0422   6
   0  -4  -7 614.932 19.3047   1
   0   4   7 613.164 23.8542   2
   0   4   8 1150.14 33.0696   2
   0  -4  -8 1099.38 26.4313   1
   0  -4  -8 1103.75 31.6326   6
   0   4   9 36.9938 15.7356   2
   0  -4  -9 123.801 18.0618   6
   0  -4 -10-5.02860 19.5167   6
   0   4  10 8.76067 13.7884   2
   0   4  11 905.586 35.4876   2
   0   4  12 25.6741 15.2341   2
   0  -5   8 341.494 28.3839   2
   0  -5   7 36.0732 15.9868   2
   0  -5   6 173.187 20.8441   2
   0  -5   5 220.950 21.6988   2
   0  -5   4 50.0197 14.1492   5
   0  -5   4 52.4474 16.6392   2
   0  -5   3 32.7489 13.8328   2
   0  -5   3 73.1840 13.3164   5
   0  -5   2 1983.29 37.3228   2
   0  -5   2 1940.62 32.8502   5
   0  -5   1 1983.82 31.5479   5
   0   5  -1 2060.01 27.2609   4
   0  -5   1 1948.19 34.6356   2
   0  -5   0 9057.70 62.3803   5
   0  -5   0 8890.34 67.6073   2
   0   5   0 8977.58 54.4380   4
   0  -5   0 8714.09 43.0212   6
   0  -5  -1 19297.5 74.7236   6
   0   5   1 19400.5 81.9487   4
   0  -5  -1 19132.9 95.6518   2
   0  -5  -2 5053.39 43.5218   6
   0   5   2 5233.38 46.0782   4
   0  -5  -3 25327.1 104.151   6
   0  -5  -4 1902.32 33.0030   6
   0  -5  -5 290.057 18.2861   6
   0  -5  -5 321.330 13.0167   1
   0  -5  -6 480.986 22.1887   6
   0  -5  -6 496.624 15.9656   1
   0  -5  -7 887.062 29.3980   6
   0  -5  -7 824.135 21.8126   1
   0  -5  -8 448.702 24.3664   6
   0  -5  -9 491.347 26.7143   6
   0   5  10 1853.44 46.2831   2
   0  -5 -10 1783.51 44.7008   6
   0  -5 -11 1290.92 41.1170   6
   0   5  11 1097.47 40.1325   2
   0   5  12 208.751 20.2361   2
   0  -6   7 261.873 26.6545   2
   0  -6   6 453.638 29.0894   2
   0  -6   5 140.271 19.2548   2
   0  -6   4 97.6542 17.6897   2
   0  -6   3 552.316 23.6601   5
   0  -6   3 533.554 25.5509   2
   0  -6   2 131.707 17.9041   2
   0  -6   2 135.133 15.2958   5
   0  -6   1 9.46902 14.7251   2
   0  -6   1 1.02500 12.1548   5
   0  -6   0 186.696 15.5351   5
   0  -6   0 191.014 16.9281   2
   0   6   0 166.990 13.3395   4
   0   6   1 843.260 21.5915   4
   0  -6  -1 800.206 18.3904   6
   0  -6  -1 842.850 26.3312   2
   0   6   2 3764.27 43.4401   4
   0  -6  -2 3805.62 40.3235   6
   0  -6  -2 3730.75 47.2387   2
   0  -6  -3 1247.33 27.0087   6
   0  -6  -4 5532.59 56.5273   6
   0  -6  -5 32.3446 14.2986   6
   0  -6  -6 1102.84 31.8663   6
   0  -6  -7 2339.80 45.8599   6
   0  -6  -8 1281.84 37.5949   6
   0  -6  -9 656.797 30.3962   6
   0  -6 -10 7.82197 18.5747   6
   0  -6 -11 326.561 27.2445   6
   0  -7   6 185.267 24.6581   2
   0  -7   5 102.886 21.8969   2
   0  -7   4 92.6573 20.7411   2
   0  -7   3 218.462 21.9690   2
   0  -7   2 52.4053 17.8943   2
   0  -7   2 10.2099 15.0498   5
   0  -7   1 12.8632 15.5122   2
   0  -7   1-14.2405 14.2975   5
   0   7   0 191.787 15.2661   4
   0  -7   0 192.250 19.6523   2
   0  -7   0 204.657 17.3498   5
   0  -7  -1 397.711 22.3862   2
   0  -7  -1 370.654 20.0843   5
   0   7   1 417.011 19.0774   4
   0  -7  -2 87.0533 16.1659   2
   0   7   2 62.0975 14.6853   4
   0  -7  -2 57.8865 10.1301   6
   0  -7  -3 26.9075 15.4420   2
   0  -7  -3 38.9195 11.3071   6
   0  -7  -4 125.456 15.0076   6
   0  -7  -5 162.316 16.7829   6
   0  -7  -6 112.004 18.7659   6
   0  -7  -7 29.5028 16.9679   6
   0  -7  -8 328.488 23.9889   6
   0  -7  -9 44.4791 18.3103   6
   0  -7 -10 33.9935 18.0299   6
   0  -7 -11 84.5417 20.9241   6
   0  -7 -12 575.033 35.3483   6
   0  -8   5 404.809 29.9998   2
   0  -8   4 155.655 22.4564   2
   0  -8   3 302.006 25.3557   2
   0  -8   2 238.984 24.9257   2
   0  -8   1 191.513 20.6682   5
   0  -8   1 146.629 20.1381   2
   0  -8   0 393.689 25.9219   2
   0  -8   0 384.596 23.2556   5
   0  -8  -1 4552.38 63.2722   2
   0  -8  -1 4563.53 58.7585   5
   0  -8  -2 2085.05 44.3146   2
   0   8   2 2152.64 38.5498   4
   0  -8  -3 2021.14 43.4296   2
   0  -8  -3 2129.96 37.1215   6
   0  -8  -4 3787.68 51.7364   6
   0  -8  -5 989.319 30.3422   6
   0  -8  -6 878.597 30.5759   6
   0  -8  -7 631.514 29.1552   6
   0  -8  -8-6.56459 16.9586   6
   0  -8  -9 96.9468 23.1307   6
   0  -8 -10 11.5612 21.7939   6
   0  -8 -11 673.144 35.0218   6
   0  -9   4 6.04156 21.3081   2
   0  -9   3-69.6065 20.5420   2
   0  -9   2 28.6629 21.5953   2
   0  -9   1 247.339 23.8887   2
   0  -9   0 48.4663 18.4459   5
   0  -9   0 10.7506 17.5653   2
   0  -9  -1 50.9417 18.6684   2
   0  -9  -1 42.4816 17.6039   5
   0  -9  -2 31.2522 17.6677   5
   0  -9  -2-11.3943 18.1588   2
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   8   3   6 297.930 25.0461   3
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   8   4   5-7.28010 18.2393   4
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   8   4   7 267.135 24.5416   4
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   8   5   4 6457.90 80.4245   4
   8   5   5 716.033 33.6786   4
   8   5   6 169.034 23.4625   4
   8   5   7 5.91699 21.2541   4
   8   5   7 2.72334 19.2440   3
   8   5   8 718.574 33.7758   4
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   8   6   3 706.660 37.3324   4
   8   6   4 343.971 30.2819   4
   8   6   5 131.457 22.9026   4
   8   6   6 39.1492 20.4935   4
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   8   6   9 52.8843 25.1081   4
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   8   8   4 1367.53 48.7487   4
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 -10  -4 -11 553.549 30.0261   1
  10   5   2 140.206 32.9607   4
  10   5   3 1202.70 47.2680   4
  10   5   4 880.376 42.4277   4
  10   5   5 1649.70 51.8317   4
  10   5   6 206.276 28.0394   4
  10   5   7 350.205 31.5750   4
  10   5   7 555.718 35.5960   3
  10   5   8-23.7615 24.3742   4
  10   5   8-20.9969 28.3667   3
  10   5   9-32.1072 26.6359   3
 -10  -5 -10 55.1857 16.8376   1
  10   6   3 426.468 39.2769   4
  10   6   5 954.585 43.3845   4
  10   6   6 82.9321 29.6516   4
  10   6   7-22.7785 25.0897   4
  10   6   8 1.23293 26.9411   4
  10   6   9 93.8319 29.9734   4
  10   7   5 453.649 37.8632   4
  10   7   6 270.169 38.6664   4
  10   7   7 125.579 33.6194   4
  10   7   8 124.604 35.2508   4
  10   7   9 465.389 41.2672   4
  10   7  10 230.187 33.6604   4
  11  -5   3 752.325 45.7272   3
  11  -5   4 360.196 35.7306   3
  11  -4   1 67.9914 29.4938   3
  11  -4   2 467.983 39.1251   3
  11  -4   3 62.1644 29.2309   3
  11  -4   4 239.811 35.4457   3
  11  -4   5 240.218 36.1103   3
  11  -3   0-47.3574 28.0457   3
  11  -3   1 174.605 28.9977   3
  11  -3   2 270.260 34.8896   3
  11  -3   3 762.191 41.0497   3
  11  -3   4 50.5901 30.9294   3
  11  -3   5 159.352 32.1644   3
  11  -3   6 147.596 32.1715   3
  11  -2   1 627.235 38.6736   3
  11  -2   2 564.326 39.6325   3
  11  -2   3 505.128 36.1536   3
  11  -2   4 898.069 43.2622   3
  11  -2   5 54.2875 30.3620   3
  11  -2   6 224.105 35.4504   3
  11  -2   7 102.044 30.7987   3
  11  -2   8-42.1881 35.1191   5
  11  -1   0 112.935 32.3392   4
  11  -1   2 85.6836 29.9866   3
  11  -1   3 228.731 29.9124   3
  11  -1   4 119.642 27.4910   3
  11  -1   5 211.159 30.2620   3
  11  -1   6 58.2926 30.0488   3
  11  -1   7 4.33579 28.3977   3
  11  -1   9 38.6900 37.9733   5
  11   0   0-30.0872 33.0714   4
  11   0   1 181.385 35.9663   4
  11   0   2 46.5841 25.8953   4
  11   0   3 214.431 29.5284   3
  11   0   4 717.956 40.4286   3
  11   0   5 622.387 37.2573   3
  11   0   6 550.484 36.3937   3
  11   0   7 909.501 43.2881   3
  11   0   8 57.1552 26.9774   3
  11   0   9 439.704 41.0916   5
  11   1   1 281.840 34.8760   4
  11   1   2 75.6667 26.5067   4
  11   1   3 118.935 28.1697   4
  11   1   4 50.0891 27.0242   3
  11   1   5-46.4420 27.3343   3
  11   1   6 4.05507 25.2871   3
  11   1   7 95.5562 29.1930   3
  11   1   8 46.1674 31.8569   3
  11   1   9 403.651 36.0324   3
  11   1  10 382.646 43.1639   5
  11   2   1-44.6520 30.2825   4
  11   2   2 50.3385 27.1307   4
  11   2   4-22.2747 23.3975   4
  11   2   5 2.30524 25.9604   3
  11   2   6-13.0708 29.8871   3
  11   2   7 33.8195 25.5764   3
  11   2   8 144.059 30.4690   3
  11   2   9 6.92780 32.9667   3
 -11  -2 -10 101.892 19.0137   1
  11   3   2 42.3545 25.2172   4
  11   3   3 54.4368 27.6720   4
  11   3   4 113.712 32.1036   4
  11   3   5-17.2435 26.4960   4
  11   3   6 154.236 28.3635   3
  11   3   7 564.550 39.2873   3
  11   3   8 130.878 33.7940   3
 -11  -3  -9 168.476 17.1242   1
  11   3   9-67.9821 32.0862   3
 -11  -3 -10 413.353 22.7704   1
  11   3  10 522.812 42.8366   3
  11   4   3-40.6257 29.4814   4
  11   4   4 78.0906 28.0198   4
  11   4   5 53.4995 27.7248   4
  11   4   6 120.534 32.4877   4
  11   4   6-44.2647 28.0283   3
  11   4   7 145.471 32.3233   3
  11   4   8 196.102 36.1633   3
 -11  -4  -9 845.741 31.8151   1
  11   4   9 674.921 43.7994   3
 -11  -4 -10 479.171 25.9569   1
  11   4  10 295.666 37.3900   3
  11   5   4 113.467 33.2871   4
  11   5   5-11.1153 28.5263   4
  11   5   7 154.322 31.9829   4
  11   5   7 237.025 32.8649   3
  11   5   8 341.049 35.0453   3
  11   5   9 12.3513 27.9291   3
  11   6   7 51.8538 30.7929   4
  11   6   7 145.800 31.5135   3
  11   6   8 230.245 38.1486   4
  12   0   2 114.598 30.4507   4
  12   1   3-42.2753 29.6291   4
  12   2   4 71.5731 28.2234   4
  12   3   5-40.9112 28.7915   4
  12   4   6 83.9723 32.8117   4
;
_shelx_hkl_checksum              14047
_shelx_res_file
;
TITL GSH11 P-1                   NEW: P-1
CELL  0.71073  9.49100  9.97600 10.44600 67.22000 66.80000 86.32000
ZERR 2  0.00100  0.00100  0.00100  0.01000  0.01000  0.01000
LATT 1
SFAC C H CL N O S
UNIT 30 26 4 6 6 2
PLAN 30
FMAP 2
SHEL 11 0.8
SIZE 0.36 0.14 0.08
L.S. 4
MPLA 5 S1 N1 C7 C8 O3
MPLA 6 C1 C2 C3 C4 C5 C6
MPLA 6 C10 C11 C12 C13 C14 C15
MPLA 5 C9 N3 N2 C8 O3
BOND $H
DFIX 0.86 0.02 N1 H1N N2 H2N
HTAB N1 O1_$1
HTAB N2 O3_$2
EQIV $1 -x+1, -y, -z+2
EQIV $2 -x+1, -y, -z+1
CONF
ACTA
WGHT    0.014800    1.111400
FVAR       2.47710
C1    1    0.251973   -0.193021    1.029492    11.00000    0.03334    0.03001 =
         0.03846   -0.01761   -0.01892    0.00727
C2    1    0.117793   -0.282784    1.089959    11.00000    0.02797    0.04149 =
         0.05717   -0.02684   -0.01445    0.00716
AFIX  43
H2    2    0.024124   -0.254897    1.141525    11.00000   -1.20000
AFIX   0
C3    1    0.122574   -0.414497    1.073866    11.00000    0.03475    0.03862 =
         0.06937   -0.02605   -0.02093    0.00064
AFIX  43
H3    2    0.032870   -0.476876    1.116573    11.00000   -1.20000
AFIX   0
C4    1    0.261626   -0.451913    0.993942    11.00000    0.04612    0.02986 =
         0.05302   -0.02044   -0.02794    0.00963
C5    1    0.396633   -0.362602    0.932698    11.00000    0.03474    0.03770 =
         0.04957   -0.02240   -0.01725    0.01241
AFIX  43
H5    2    0.489755   -0.389641    0.878939    11.00000   -1.20000
AFIX   0
C6    1    0.392383   -0.232631    0.951875    11.00000    0.02912    0.03430 =
         0.04686   -0.01925   -0.01588    0.00612
AFIX  43
H6    2    0.482803   -0.172449    0.913090    11.00000   -1.20000
AFIX   0
C7    1    0.280827    0.142681    0.771519    11.00000    0.03540    0.03743 =
         0.03748   -0.01852   -0.01556    0.01160
AFIX  23
H7A   2    0.281442    0.248044    0.727293    11.00000   -1.20000
H7B   2    0.175115    0.099507    0.816161    11.00000   -1.20000
AFIX   0
C8    1    0.377096    0.090343    0.649035    11.00000    0.03409    0.03714 =
         0.03395   -0.01532   -0.01294    0.00856
C9    1    0.150962    0.167512    0.441173    11.00000    0.04354    0.04965 =
         0.03261   -0.01948   -0.01454    0.01125
AFIX  43
H9    2    0.210810    0.126181    0.374004    11.00000   -1.20000
AFIX   0
C10   1    0.008377    0.224995    0.431139    11.00000    0.04219    0.04140 =
         0.03295   -0.01135   -0.01505    0.00523
C11   1   -0.076905    0.304083    0.515155    11.00000    0.04702    0.05399 =
         0.04513   -0.01994   -0.02456    0.01260
AFIX  43
H11   2   -0.042587    0.324519    0.578312    11.00000   -1.20000
AFIX   0
C12   1   -0.212051    0.351463    0.503664    11.00000    0.04762    0.05203 =
         0.05211   -0.01307   -0.01808    0.01091
C13   1   -0.265408    0.324668    0.409567    11.00000    0.04400    0.05955 =
         0.06698   -0.00608   -0.03143    0.00482
AFIX  43
H13   2   -0.356551    0.358876    0.402197    11.00000   -1.20000
AFIX   0
C14   1   -0.181472    0.246724    0.327297    11.00000    0.06478    0.06005 =
         0.06167   -0.01062   -0.04248   -0.00402
AFIX  43
H14   2   -0.216451    0.227403    0.263973    11.00000   -1.20000
AFIX   0
C15   1   -0.045870    0.196568    0.337144    11.00000    0.06219    0.04680 =
         0.04395   -0.01560   -0.02693    0.00281
AFIX  43
H15   2    0.009677    0.143526    0.280827    11.00000   -1.20000
AFIX   0
CL1   3    0.269346   -0.614538    0.968081    11.00000    0.06412    0.04050 =
         0.08967   -0.04009   -0.03671    0.01316
CL2   3   -0.322031    0.445569    0.612903    11.00000    0.08469    0.11370 =
         0.10718   -0.06181   -0.04043    0.05898
N1    4    0.340159    0.103106    0.889119    11.00000    0.02743    0.03542 =
         0.03678   -0.02046   -0.01086    0.00329
H1N   2    0.436207    0.101091    0.860272    11.00000   -1.20000
N2    4    0.330865    0.112400    0.537053    11.00000    0.04160    0.05974 =
         0.04077   -0.03035   -0.01979    0.02243
H2N   2    0.378397    0.072391    0.473853    11.00000   -1.20000
N3    4    0.195247    0.172668    0.539759    11.00000    0.03779    0.04568 =
         0.03685   -0.01832   -0.01646    0.01337
O1    5    0.333985   -0.035031    1.141310    11.00000    0.03996    0.05346 =
         0.04058   -0.02491   -0.02002    0.00197
O2    5    0.089752    0.003352    1.105519    11.00000    0.03092    0.04739 =
         0.05121   -0.03203   -0.01154    0.00706
O3    5    0.493600    0.031128    0.651450    11.00000    0.04038    0.07266 =
         0.04183   -0.03362   -0.02077    0.02481
S1    6    0.247390   -0.025894    1.053200    11.00000    0.02789    0.03524 =
         0.03633   -0.02191   -0.01270    0.00502
HKLF 4
REM  GSH11 P-1                   NEW: P-1
REM R1 =  0.0535 for    2688 Fo > 4sig(Fo)  and  0.0731 for all    3354 data
REM    223 parameters refined using      2 restraints
END
WGHT      0.0139      1.1119
REM Highest difference peak  0.274,  deepest hole -0.391,  1-sigma level  0.059
Q1    1   0.3867 -0.0894  1.1516  11.00000  0.05    0.27
Q2    1  -0.2670  0.4942  0.5185  11.00000  0.05    0.27
Q3    1   0.2380 -0.1183  1.0381  11.00000  0.05    0.26
Q4    1   0.2417 -0.1438  1.0752  11.00000  0.05    0.24
Q5    1   0.1701  0.0445  1.0846  11.00000  0.05    0.23
Q6    1  -0.3472  0.3641  0.6184  11.00000  0.05    0.23
Q7    1   0.1967 -0.4000  0.9856  11.00000  0.05    0.22
Q8    1   0.1355  0.1854  0.6200  11.00000  0.05    0.22
Q9    1   0.2802  0.0874  0.9770  11.00000  0.05    0.21
Q10   1   0.3859 -0.2036  1.2160  11.00000  0.05    0.21
Q11   1   0.5638  0.0075  0.6989  11.00000  0.05    0.21
Q12   1   0.0583 -0.0713  1.0945  11.00000  0.05    0.20
Q13   1   0.3278 -0.2173  1.0408  11.00000  0.05    0.20
Q14   1   0.4651 -0.0557  0.6254  11.00000  0.05    0.20
Q15   1   0.0003  0.2838  0.4638  11.00000  0.05    0.20
Q16   1   0.0434  0.1515  0.4734  11.00000  0.05    0.20
Q17   1   0.3135  0.3318  0.5218  11.00000  0.05    0.20
Q18   1   0.5601 -0.0017  0.5762  11.00000  0.05    0.20
Q19   1   0.4632 -0.0658  0.7158  11.00000  0.05    0.20
Q20   1   0.3926  0.0309  1.1221  11.00000  0.05    0.20
Q21   1   0.3274 -0.0658  1.0965  11.00000  0.05    0.20
Q22   1  -0.3084  0.3425  0.6596  11.00000  0.05    0.19
Q23   1   0.5000 -0.5000  1.0000  10.50000  0.05    0.19
Q24   1   0.4952  0.2506  0.7909  11.00000  0.05    0.19
Q25   1   0.3218 -0.0387  0.6204  11.00000  0.05    0.19
Q26   1   0.4887 -0.2055  1.0006  11.00000  0.05    0.19
Q27   1  -0.0490  0.2227  0.5083  11.00000  0.05    0.19
Q28   1  -0.3302  0.4728  0.6478  11.00000  0.05    0.19
Q29   1  -0.5856  0.3182  0.4920  11.00000  0.05    0.18
Q30   1  -0.3912  0.1263  0.4244  11.00000  0.05    0.18
;
_shelx_res_checksum              78389
_shelxl_version_number           2014/6
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2520(3) -0.1930(3) 1.0295(3) 0.0312(6) Uani d 1 . .
C C2 0.1178(3) -0.2828(3) 1.0900(4) 0.0408(7) Uani d 1 . .
H H2 0.0241 -0.2549 1.1415 0.049 Uiso calc 1 . .
C C3 0.1226(4) -0.4145(4) 1.0739(4) 0.0458(8) Uani d 1 . .
H H3 0.0329 -0.4769 1.1166 0.055 Uiso calc 1 . .
C C4 0.2616(4) -0.4519(3) 0.9939(4) 0.0392(7) Uani d 1 . .
C C5 0.3966(4) -0.3626(3) 0.9327(4) 0.0393(7) Uani d 1 . .
H H5 0.4898 -0.3896 0.8789 0.047 Uiso calc 1 . .
C C6 0.3924(3) -0.2326(3) 0.9519(3) 0.0356(7) Uani d 1 . .
H H6 0.4828 -0.1724 0.9131 0.043 Uiso calc 1 . .
C C7 0.2808(3) 0.1427(3) 0.7715(3) 0.0356(7) Uani d 1 . .
H H7A 0.2814 0.2480 0.7273 0.043 Uiso calc 1 . .
H H7B 0.1751 0.0995 0.8162 0.043 Uiso calc 1 . .
C C8 0.3771(3) 0.0903(3) 0.6490(3) 0.0351(7) Uani d 1 . .
C C9 0.1510(4) 0.1675(4) 0.4412(3) 0.0414(7) Uani d 1 . .
H H9 0.2108 0.1262 0.3740 0.050 Uiso calc 1 . .
C C10 0.0084(4) 0.2250(3) 0.4311(3) 0.0400(7) Uani d 1 . .
C C11 -0.0769(4) 0.3041(4) 0.5152(4) 0.0469(8) Uani d 1 . .
H H11 -0.0426 0.3245 0.5783 0.056 Uiso calc 1 . .
C C12 -0.2121(4) 0.3515(4) 0.5037(4) 0.0540(9) Uani d 1 . .
C C13 -0.2654(4) 0.3247(4) 0.4096(5) 0.0600(10) Uani d 1 . .
H H13 -0.3566 0.3589 0.4022 0.072 Uiso calc 1 . .
C C14 -0.1815(5) 0.2467(4) 0.3273(5) 0.0603(10) Uani d 1 . .
H H14 -0.2165 0.2274 0.2640 0.072 Uiso calc 1 . .
C C15 -0.0459(4) 0.1966(4) 0.3371(4) 0.0497(8) Uani d 1 . .
H H15 0.0097 0.1435 0.2808 0.060 Uiso calc 1 . .
Cl Cl1 0.26935(11) -0.61454(10) 0.96808(12) 0.0584(3) Uani d 1 . .
Cl Cl2 -0.32203(15) 0.44557(16) 0.61290(17) 0.0976(5) Uani d 1 . .
N N1 0.3402(3) 0.1031(3) 0.8891(3) 0.0318(5) Uani d 1 . .
H H1N 0.436(2) 0.101(3) 0.860(3) 0.038 Uiso d 1 . .
N N2 0.3309(3) 0.1124(3) 0.5371(3) 0.0436(7) Uani d 1 . .
H H2N 0.378(4) 0.072(4) 0.474(3) 0.052 Uiso d 1 . .
N N3 0.1952(3) 0.1727(3) 0.5398(3) 0.0394(6) Uani d 1 . .
O O1 0.3340(2) -0.0350(2) 1.1413(2) 0.0411(5) Uani d 1 . .
O O2 0.0898(2) 0.0034(2) 1.1055(2) 0.0408(5) Uani d 1 . .
O O3 0.4936(2) 0.0311(3) 0.6515(2) 0.0475(6) Uani d 1 . .
S S1 0.24739(8) -0.02589(8) 1.05320(8) 0.03071(18) 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 0.0333(15) 0.0300(15) 0.0385(16) 0.0073(12) -0.0189(13) -0.0176(13)
C2 0.0280(16) 0.0415(18) 0.057(2) 0.0072(13) -0.0145(15) -0.0268(16)
C3 0.0347(17) 0.0386(18) 0.069(2) 0.0006(14) -0.0209(17) -0.0261(17)
C4 0.0461(19) 0.0299(16) 0.0530(19) 0.0096(14) -0.0279(16) -0.0204(15)
C5 0.0347(17) 0.0377(17) 0.0496(19) 0.0124(13) -0.0173(15) -0.0224(15)
C6 0.0291(15) 0.0343(16) 0.0469(18) 0.0061(12) -0.0159(14) -0.0192(14)
C7 0.0354(16) 0.0374(17) 0.0375(16) 0.0116(13) -0.0156(14) -0.0185(14)
C8 0.0341(16) 0.0371(17) 0.0339(16) 0.0086(13) -0.0129(13) -0.0153(14)
C9 0.0435(18) 0.050(2) 0.0326(16) 0.0112(15) -0.0145(14) -0.0195(15)
C10 0.0422(18) 0.0414(18) 0.0329(16) 0.0052(14) -0.0150(14) -0.0113(14)
C11 0.047(2) 0.054(2) 0.0451(19) 0.0126(16) -0.0246(16) -0.0199(17)
C12 0.048(2) 0.052(2) 0.052(2) 0.0109(17) -0.0181(18) -0.0131(18)
C13 0.044(2) 0.060(2) 0.067(3) 0.0048(18) -0.031(2) -0.006(2)
C14 0.065(3) 0.060(2) 0.062(2) -0.004(2) -0.042(2) -0.011(2)
C15 0.062(2) 0.047(2) 0.0440(19) 0.0028(17) -0.0269(18) -0.0156(16)
Cl1 0.0641(6) 0.0405(5) 0.0897(7) 0.0132(4) -0.0367(5) -0.0401(5)
Cl2 0.0847(9) 0.1137(11) 0.1072(10) 0.0590(8) -0.0404(8) -0.0618(9)
N1 0.0274(12) 0.0354(13) 0.0368(14) 0.0033(11) -0.0109(11) -0.0205(11)
N2 0.0416(16) 0.0597(18) 0.0408(15) 0.0224(13) -0.0198(13) -0.0303(14)
N3 0.0378(14) 0.0457(16) 0.0368(14) 0.0134(12) -0.0165(12) -0.0183(12)
O1 0.0400(12) 0.0535(14) 0.0406(12) 0.0020(10) -0.0200(10) -0.0249(11)
O2 0.0309(11) 0.0474(13) 0.0512(13) 0.0071(9) -0.0115(10) -0.0320(11)
O3 0.0404(13) 0.0727(16) 0.0418(13) 0.0248(12) -0.0208(11) -0.0336(12)
S1 0.0279(4) 0.0352(4) 0.0363(4) 0.0050(3) -0.0127(3) -0.0219(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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 . . 120.8(3) ?
C2 C1 S1 . . 120.2(2) ?
C6 C1 S1 . . 119.0(2) ?
C1 C2 C3 . . 119.9(3) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 119.1(3) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C5 . . 121.4(3) ?
C3 C4 Cl1 . . 119.8(2) ?
C5 C4 Cl1 . . 118.8(2) ?
C4 C5 C6 . . 119.5(3) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
C5 C6 C1 . . 119.3(3) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
N1 C7 C8 . . 111.0(2) ?
N1 C7 H7A . . 109.4 ?
C8 C7 H7A . . 109.4 ?
N1 C7 H7B . . 109.4 ?
C8 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
O3 C8 N2 . . 121.4(3) ?
O3 C8 C7 . . 121.1(3) ?
N2 C8 C7 . . 117.5(3) ?
N3 C9 C10 . . 121.6(3) ?
N3 C9 H9 . . 119.2 ?
C10 C9 H9 . . 119.2 ?
C15 C10 C11 . . 119.0(3) ?
C15 C10 C9 . . 118.8(3) ?
C11 C10 C9 . . 122.2(3) ?
C12 C11 C10 . . 119.3(3) ?
C12 C11 H11 . . 120.4 ?
C10 C11 H11 . . 120.4 ?
C11 C12 C13 . . 121.9(4) ?
C11 C12 Cl2 . . 119.4(3) ?
C13 C12 Cl2 . . 118.7(3) ?
C14 C13 C12 . . 118.7(3) ?
C14 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C13 C14 C15 . . 120.9(4) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C14 C15 C10 . . 120.3(4) ?
C14 C15 H15 . . 119.9 ?
C10 C15 H15 . . 119.9 ?
C7 N1 S1 . . 119.9(2) ?
C7 N1 H1N . . 116(2) ?
S1 N1 H1N . . 112(2) ?
C8 N2 N3 . . 120.8(2) ?
C8 N2 H2N . . 117(2) ?
N3 N2 H2N . . 121(2) ?
C9 N3 N2 . . 115.1(3) ?
O2 S1 O1 . . 119.53(13) ?
O2 S1 N1 . . 107.80(13) ?
O1 S1 N1 . . 105.65(13) ?
O2 S1 C1 . . 107.23(13) ?
O1 S1 C1 . . 107.84(13) ?
N1 S1 C1 . . 108.40(13) ?
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
C1 C2 . 1.377(4) ?
C1 C6 . 1.385(4) ?
C1 S1 . 1.773(3) ?
C2 C3 . 1.384(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.374(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(4) ?
C4 Cl1 . 1.737(3) ?
C5 C6 . 1.382(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 N1 . 1.457(4) ?
C7 C8 . 1.510(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 O3 . 1.224(3) ?
C8 N2 . 1.342(4) ?
C9 N3 . 1.275(4) ?
C9 C10 . 1.462(4) ?
C9 H9 . 0.9300 ?
C10 C15 . 1.394(4) ?
C10 C11 . 1.394(4) ?
C11 C12 . 1.372(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.381(5) ?
C12 Cl2 . 1.743(4) ?
C13 C14 . 1.370(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.378(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
N1 S1 . 1.618(3) ?
N1 H1N . 0.841(17) ?
N2 N3 . 1.380(3) ?
N2 H2N . 0.863(18) ?
O1 S1 . 1.433(2) ?
O2 S1 . 1.430(2) ?
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 O1 2_657 0.841(17) 2.23(2) 3.041(3) 161(3)
N2 H2N O3 2_656 0.863(18) 1.972(19) 2.828(3) 171(3)
C6 H6 O1 2_657 0.93 2.53 3.422(4) 160.6
C7 H7B O2 2_557 0.97 2.47 3.434(4) 172.3
C15 H15 O2 1_554 0.93 2.58 3.474(4) 162.3
C14 H14 Cg 2_556 0.93 2.84 3.675(5) 150
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.2(5) ?
S1 C1 C2 C3 . . . . -178.6(3) ?
C1 C2 C3 C4 . . . . -1.7(5) ?
C2 C3 C4 C5 . . . . 1.5(5) ?
C2 C3 C4 Cl1 . . . . -178.3(3) ?
C3 C4 C5 C6 . . . . 0.0(5) ?
Cl1 C4 C5 C6 . . . . 179.8(2) ?
C4 C5 C6 C1 . . . . -1.4(5) ?
C2 C1 C6 C5 . . . . 1.3(5) ?
S1 C1 C6 C5 . . . . -179.8(2) ?
N1 C7 C8 O3 . . . . -4.1(4) ?
N1 C7 C8 N2 . . . . 176.5(3) ?
N3 C9 C10 C15 . . . . -170.4(3) ?
N3 C9 C10 C11 . . . . 8.0(5) ?
C15 C10 C11 C12 . . . . 0.2(5) ?
C9 C10 C11 C12 . . . . -178.2(3) ?
C10 C11 C12 C13 . . . . -0.8(6) ?
C10 C11 C12 Cl2 . . . . 178.1(3) ?
C11 C12 C13 C14 . . . . 0.9(6) ?
Cl2 C12 C13 C14 . . . . -178.0(3) ?
C12 C13 C14 C15 . . . . -0.4(6) ?
C13 C14 C15 C10 . . . . -0.2(6) ?
C11 C10 C15 C14 . . . . 0.3(5) ?
C9 C10 C15 C14 . . . . 178.7(3) ?
C8 C7 N1 S1 . . . . -107.2(3) ?
O3 C8 N2 N3 . . . . 176.8(3) ?
C7 C8 N2 N3 . . . . -3.8(5) ?
C10 C9 N3 N2 . . . . 179.1(3) ?
C8 N2 N3 C9 . . . . -169.5(3) ?
C7 N1 S1 O2 . . . . -50.2(2) ?
C7 N1 S1 O1 . . . . -179.0(2) ?
C7 N1 S1 C1 . . . . 65.6(2) ?
C2 C1 S1 O2 . . . . -13.7(3) ?
C6 C1 S1 O2 . . . . 167.4(2) ?
C2 C1 S1 O1 . . . . 116.3(3) ?
C6 C1 S1 O1 . . . . -62.6(3) ?
C2 C1 S1 N1 . . . . -129.8(3) ?
C6 C1 S1 N1 . . . . 51.3(3) ?

_cod_database_fobs_code 2243864