#------------------------------------------------------------------------------
#$Date: 2025-01-01 04:35:38 +0100 (Wed, 01 Jan 2025) $
#$Revision: 297029 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023341.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_2023341
loop_
_publ_author_name
'Ben, Anna'
'Ch\;eci\'nska, Lilianna'
_publ_section_title
;
Crystal structure of luliconazole
;
_journal_coeditor_code VM2310
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 24
_journal_page_last 28
_journal_paper_doi 10.1107/S2056989024011812
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C14 H9 Cl2 N3 S2'
_chemical_formula_moiety 'C14 H9 Cl2 N3 S2'
_chemical_formula_sum 'C14 H9 Cl2 N3 S2'
_chemical_formula_weight 354.26
_chemical_name_common
;
Luliconazole
;
_chemical_name_systematic
(E)-[(4R)-4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene](1H-imidazol-1-yl)acetonitrile
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_method SHELXL-2019/2
_cell_angle_alpha 90
_cell_angle_beta 95.7780(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.01360(10)
_cell_length_b 8.15610(10)
_cell_length_c 10.87180(10)
_cell_measurement_reflns_used 12732
_cell_measurement_temperature 294(2)
_cell_measurement_theta_max 76.5520
_cell_measurement_theta_min 4.0620
_cell_volume 795.189(15)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020) and PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 294(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0259
_diffrn_reflns_av_unetI/netI 0.0157
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 14902
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.156
_diffrn_reflns_theta_min 4.087
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 6.087
_exptl_absorpt_correction_T_max 0.787
_exptl_absorpt_correction_T_min 0.167
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.480
_exptl_crystal_description prism
_exptl_crystal_F_000 360
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.070
_exptl_crystal_size_min 0.030
_refine_diff_density_max 0.148
_refine_diff_density_min -0.190
_refine_ls_abs_structure_details
;
Flack x determined using 1322 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.010(6)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.065
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 238
_refine_ls_number_reflns 3132
_refine_ls_number_restraints 295
_refine_ls_restrained_S_all 1.110
_refine_ls_R_factor_all 0.0256
_refine_ls_R_factor_gt 0.0249
_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^)+(0.0399P)^2^+0.0887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0688
_refine_ls_wR_factor_ref 0.0693
_reflns_number_gt 3031
_reflns_number_total 3132
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2310.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 2023341
_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 0.376
_shelx_estimated_absorpt_t_max 0.838
_shelx_hkl_file
;
0 -9 0 7.76936 61.1726 35
0 -9 -1 529.395 92.3131 35
0 -9 1 604.158 97.4762 35
0 -9 -2 2189.70 152.291 35
0 -9 2 2291.28 168.088 35
0 -9 -3 1783.10 127.686 35
0 -8 0 4636.88 523.020 8
0 -8 0 5103.06 522.582 7
0 -8 0 5264.34 285.726 35
0 -8 -1 5325.54 285.599 35
0 -8 2 2690.19 179.611 36
0 -8 -2 2496.11 192.861 35
0 -8 -3 2243.31 176.320 35
0 -8 3 2386.80 171.900 36
0 -8 4 3382.38 205.593 36
0 -8 -4 3147.93 196.528 35
0 -8 -5 897.373 103.084 35
0 -8 5 981.431 116.393 36
0 -8 6 1756.21 142.047 36
0 -8 7 525.437 76.3427 36
0 -8 -7 529.772 78.1228 43
0 -7 0-30.1373 63.5661 36
0 -7 0 71.6091 143.541 10
0 -7 0-41.5457 125.906 8
0 -7 1 5999.68 280.704 36
0 -7 1 6336.07 601.269 8
0 -7 -1 5450.46 532.472 7
0 -7 -1 6057.58 589.821 8
0 -7 -1 5706.90 530.470 10
0 -7 1 6103.99 553.657 10
0 -7 2 2611.82 173.719 37
0 -7 -2 2282.55 187.041 35
0 -7 2 2493.08 183.834 36
0 -7 -2 2215.23 364.720 8
0 -7 -2 2103.66 332.496 7
0 -7 2 2575.11 374.198 10
0 -7 3 10748.5 396.056 37
0 -7 3 10392.9 415.841 36
0 -7 -3 10022.6 413.082 35
0 -7 -3 10824.9 792.349 8
0 -7 -3 9617.39 701.134 7
0 -7 3 10952.2 777.377 10
0 -7 4 8346.27 345.955 37
0 -7 -4 8336.63 354.324 35
0 -7 4 7913.37 675.193 10
0 -7 -4 8010.64 629.876 7
0 -7 -4 8394.92 705.900 8
0 -7 -5 462.053 95.4117 35
0 -7 5 555.544 97.6657 37
0 -7 5 333.238 184.317 10
0 -7 -5 601.288 225.685 8
0 -7 6 723.889 105.133 37
0 -7 -6 960.379 113.071 35
0 -7 7 1044.16 115.873 37
0 -7 -8 402.210 76.7486 43
0 -7 8 249.589 65.5815 37
0 -7 9 765.448 82.5219 36
0 -6 0 38691.6 1421.58 10
0 -6 0 36729.9 949.650 36
0 -6 0 36107.3 937.095 37
0 -6 0 38028.9 1290.57 18
0 -6 0 37082.2 1475.62 8
0 -6 -1 42904.7 1524.47 10
0 -6 1 40948.6 1534.88 10
0 -6 1 42280.5 1069.60 36
0 -6 -1 40792.8 1039.94 36
0 -6 1 41867.6 1052.36 37
0 -6 1 41911.2 1406.22 18
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0 -6 -2 3757.39 392.849 10
0 -6 -2 3853.11 223.658 35
0 -6 2 4210.11 214.197 37
0 -6 2 4022.92 374.032 18
0 -6 -2 3642.99 398.880 7
0 -6 -2 3910.49 442.320 8
0 -6 3 12049.0 421.406 37
0 -6 3 11916.5 770.294 10
0 -6 -3 11694.6 730.046 7
0 -6 -3 11933.6 789.243 8
0 -6 -3 11110.7 424.356 35
0 -6 4 19891.3 600.519 38
0 -6 4 20861.8 637.652 37
0 -6 4 22190.6 1117.93 10
0 -6 -4 19293.7 1062.89 8
0 -6 -4 20911.2 1021.28 7
0 -6 -4 20826.5 640.483 35
0 -6 5 96.7381 64.0885 38
0 -6 5 83.2570 133.824 10
0 -6 5 123.092 104.285 11
0 -6 -5 42.2736 143.246 8
0 -6 -5 115.109 76.5141 35
0 -6 5 74.9865 69.6088 37
0 -6 6 7215.48 331.283 37
0 -6 6 6672.85 306.246 38
0 -6 6 6016.91 609.343 10
0 -6 6 6250.40 544.459 11
0 -6 -6 5525.53 585.011 8
0 -6 -6 6313.40 297.213 35
0 -6 7 3632.28 467.966 10
0 -6 7 3961.54 238.529 37
0 -6 7 3287.87 210.636 38
0 -6 7 2618.13 400.448 24
0 -6 -7 3105.86 192.943 35
0 -6 -8 4276.54 235.852 43
0 -6 8 4292.04 238.038 37
0 -6 8 4501.24 234.102 38
0 -6 -9 2811.55 163.410 43
0 -6 9 2984.56 172.652 38
0 -6 9 3074.69 182.877 37
0 -6 10 34.7727 42.5881 37
0 -6 10 45.1872 43.0414 38
0 -5 0 18.8453 92.5310 18
0 -5 0-23.2881 99.8086 10
0 -5 0 4.98180 45.9179 37
0 -5 0-31.6793 51.5395 36
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0 -5 -2 13115.2 719.690 8
0 -5 2 13138.7 409.323 37
0 -5 -2 12404.8 622.798 18
0 -5 -2 12272.1 381.027 36
0 -5 -2 12842.8 386.949 37
0 -5 3 4447.97 215.618 37
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0 -5 -3 4477.40 402.239 7
0 -5 -3 4522.27 430.871 8
0 -5 -3 4213.36 215.764 35
0 -5 3 4180.31 347.290 11
0 -5 3 4497.04 424.098 10
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-9 1 -2 9354.37 378.970 31
-9 1 -2 8597.92 349.756 28
-9 1 -3 15160.1 541.082 29
-9 1 -3 15897.5 544.933 30
-9 1 -4-11.2661 101.728 29
-9 1 -4 178.492 97.8535 30
-9 1 -5 8791.27 340.868 29
-9 1 -5 8800.17 335.348 31
-9 1 -6 10473.3 323.077 29
-9 1 -6 11228.7 354.521 30
-9 1 -6 10152.5 320.380 31
-9 1 -7 606.148 53.3831 30
-9 2 8 211.162 42.3591 26
-9 2 8 199.325 45.9426 25
-9 2 7 1871.30 115.264 26
-9 2 7 1851.37 124.815 25
-9 2 6 3177.22 174.945 26
-9 2 6 3467.82 161.234 28
-9 2 5 1087.32 115.065 26
-9 2 5 998.877 106.149 28
-9 2 4 5101.69 253.465 28
-9 2 3 2856.07 203.563 26
-9 2 3 2568.47 195.395 28
-9 2 2 5675.81 281.804 26
-9 2 2 5053.19 288.194 28
-9 2 2 5017.11 247.240 31
-9 2 1 5301.89 260.789 26
-9 2 1 5696.48 318.895 28
-9 2 1 5733.69 266.607 31
-9 2 0 9302.92 338.590 26
-9 2 0 9796.57 408.425 28
-9 2 0 9609.18 372.027 31
-9 2 -1 7267.31 318.052 29
-9 2 -1 6714.10 308.116 28
-9 2 -2 4591.73 232.848 28
-9 2 -3 2103.49 161.999 31
-9 2 -3 1721.71 129.558 28
-9 2 -4 643.236 101.455 31
-9 2 -4 507.155 135.753 29
-9 2 -5 3453.03 203.287 29
-9 2 -5 3142.93 157.594 31
-9 2 -6 4562.04 182.579 29
-9 2 -6 4377.99 156.478 31
-9 3 8 1085.75 58.7256 26
-9 3 7 639.981 67.1358 26
9 3 -7 670.989 67.8068 32
-9 3 6 87.5884 52.6886 26
-9 3 5 1803.07 132.379 26
-9 3 5 1823.51 132.212 28
-9 3 4 2041.41 153.942 28
-9 3 3 1039.99 122.022 26
-9 3 3 990.235 127.807 28
-9 3 3 1097.09 124.405 23
-9 3 2 2024.56 156.983 26
-9 3 2 2272.37 187.064 28
-9 3 1 1088.76 148.967 28
-9 3 1 1130.36 113.159 26
-9 3 0 28.3193 62.0927 31
-9 3 0 20.9050 62.9125 30
-9 3 0-9.20940 81.9658 28
-9 3 -1 8660.28 332.129 31
9 3 1 8128.03 295.587 39
-9 3 -1 8723.61 350.403 28
-9 3 -1 9000.53 336.610 29
-9 3 -1 8862.36 335.893 30
-9 3 -2 2586.86 166.100 31
-9 3 -2 2510.96 164.899 28
-9 3 -2 2627.57 181.468 29
-9 3 -2 2570.92 169.915 30
9 3 2 2254.23 132.064 39
-9 3 -3 1756.45 160.957 29
-9 3 -3 2007.69 151.988 30
-9 3 -3 1823.26 134.768 31
-9 3 -4 13815.8 448.753 30
-9 3 -4 12901.4 396.108 31
-9 3 -5 5828.75 222.324 30
-9 3 -6 1457.72 77.0478 30
-9 4 7 733.830 57.9931 26
-9 4 6 727.021 71.0836 26
-9 4 5 114.849 54.1070 26
9 4 -5 167.956 47.7115 32
-9 4 4 2554.07 155.213 26
-9 4 4 2679.38 164.339 28
-9 4 3 1419.88 124.747 26
-9 4 3 1527.11 140.825 28
-9 4 3 1791.57 149.907 23
-9 4 2 1367.22 118.063 26
-9 4 2 1231.02 137.061 28
-9 4 1 952.441 94.3175 26
-9 4 0 3619.38 181.037 31
9 4 0 3250.04 170.577 39
-9 4 0 3311.61 206.467 28
-9 4 -1 537.664 96.4358 28
-9 4 -1 483.907 76.0777 31
9 4 1 465.824 69.7951 39
-9 4 -2 5870.49 226.074 31
-9 4 -2 5887.99 229.306 30
-9 4 -2 5728.02 235.604 28
9 4 2 5409.87 211.939 39
-9 4 -3 6621.86 249.397 29
-9 4 -3 5946.71 227.220 30
-9 4 -4 2052.00 125.732 29
-9 4 -5 2633.69 111.920 29
-9 5 6 28.1685 24.9039 26
-9 5 4 232.859 67.3536 23
-9 5 4 188.038 50.7280 26
-9 5 3 2882.78 143.629 26
9 5 -2 1957.85 123.138 39
-9 5 2 1877.22 111.943 26
9 5 -1 990.497 90.6871 39
9 5 0 2124.14 124.018 39
9 5 1 2223.73 120.776 39
-10 -4 5 1356.45 73.6421 26
-10 -4 3 173.932 51.6838 28
-10 -4 3 215.919 64.9538 26
-10 -4 2 2103.70 155.538 26
-10 -4 2 1908.97 135.704 28
-10 -4 1 1073.13 92.3751 26
-10 -4 1 989.264 124.821 28
-10 -4 0 2402.22 143.808 28
-10 -4 -1 2059.04 109.031 28
-10 -3 6 99.9825 32.6855 26
-10 -3 5 12.3055 43.7295 26
-10 -3 4 405.384 69.2392 20
-10 -3 4 428.662 62.0938 28
-10 -3 3 657.078 93.8853 19
-10 -3 3 643.799 81.6031 20
-10 -3 3 574.737 86.5676 28
-10 -3 3 624.736 104.739 26
-10 -3 2 2835.74 168.763 19
-10 -3 2 2899.90 161.796 20
-10 -3 2 2939.62 192.365 28
-10 -3 1 3139.14 173.734 19
-10 -3 1 2810.18 177.705 26
-10 -3 0 1194.37 105.607 19
-10 -3 0 1153.81 123.510 28
-10 -3 -1 3912.30 184.769 19
-10 -3 -1 4232.17 192.166 28
-10 -3 -2 2449.13 135.028 19
-10 -3 -2 2455.41 118.436 28
-10 -2 6 2342.21 117.660 26
-10 -2 5 179.263 70.1499 20
-10 -2 5 351.058 65.5374 26
-10 -2 5 180.931 43.2125 28
-10 -2 4 3799.89 200.553 20
-10 -2 4 3336.01 167.417 28
-10 -2 3 2367.84 160.669 19
-10 -2 3 2732.30 165.232 20
-10 -2 3 2662.84 187.920 26
-10 -2 3 2420.36 163.823 28
-10 -2 2 2011.18 146.303 19
-10 -2 2 2458.00 156.204 20
-10 -2 2 2556.45 200.258 26
-10 -2 2 2214.66 181.045 28
-10 -2 1 885.229 100.328 19
-10 -2 1 975.909 101.399 20
-10 -2 1 981.831 113.440 26
-10 -2 1 1201.34 158.096 28
-10 -2 0 2282.89 145.695 19
-10 -2 0 2065.55 111.963 31
-10 -2 0 2182.69 172.982 28
-10 -2 -1 1189.54 106.141 19
-10 -2 -1 1249.75 91.7521 31
-10 -2 -1 1151.05 111.333 28
-10 -2 -2 3221.97 165.270 19
-10 -2 -2 3447.45 156.178 31
-10 -2 -2 2926.85 148.828 28
-10 -2 -3 1055.57 93.1669 31
-10 -2 -4 2367.45 108.531 31
-10 -1 7 1021.56 65.8260 26
-10 -1 6 118.250 50.4475 26
-10 -1 5 500.407 66.5652 28
-10 -1 5 618.572 83.2970 26
-10 -1 4 199.209 72.1544 20
-10 -1 4 213.995 64.0145 28
-10 -1 3 8828.49 339.109 20
-10 -1 3 9590.81 375.698 26
-10 -1 3 8935.42 343.899 28
-10 -1 2 3868.82 201.340 20
-10 -1 2 3744.10 167.213 31
-10 -1 2 4280.19 244.566 26
-10 -1 2 4419.20 246.920 28
-10 -1 1 383.777 73.9486 20
-10 -1 1 343.943 63.3776 31
-10 -1 1 367.222 114.358 28
-10 -1 1 394.308 85.7107 26
-10 -1 0 622.555 82.0522 31
-10 -1 0 582.715 105.920 28
-10 -1 -1 4244.05 203.956 19
-10 -1 -1 4738.39 226.610 28
-10 -1 -2 1792.00 122.746 30
-10 -1 -2 1628.51 114.834 28
-10 -1 -3 5125.66 215.523 30
-10 -1 -3 6209.28 261.842 31
-10 -1 -4 4724.76 170.015 30
-10 -1 -4 6613.62 241.551 31
-10 -1 -5 2032.76 94.6681 31
-10 0 7 2189.77 101.383 26
-10 0 6 1553.13 104.163 26
-10 0 5 1002.18 87.5476 28
-10 0 5 1239.29 107.308 26
-10 0 4 137.219 63.0889 20
-10 0 4 85.0184 58.9245 28
-10 0 3 752.634 91.9611 20
-10 0 3 768.044 108.318 28
-10 0 3 755.685 112.988 26
-10 0 2 34.8846 48.2577 20
-10 0 2 21.0713 50.8018 31
-10 0 2 26.2488 82.2657 28
-10 0 2 32.3414 70.9129 26
-10 0 1 16.7688 44.8175 20
-10 0 1 28.3554 56.3491 31
-10 0 1-29.6979 93.0727 28
-10 0 1-32.5002 57.8514 26
-10 0 0 19011.3 557.139 31
-10 0 0 19846.4 607.154 28
-10 0 -1-64.1462 66.6359 31
-10 0 -1 63.6288 57.8486 30
-10 0 -1 19.9103 65.1732 28
-10 0 -2 1463.44 126.855 31
-10 0 -2 1603.32 129.953 30
-10 0 -2 1175.27 102.977 28
-10 0 -3 4533.69 221.765 30
-10 0 -3 4662.59 232.739 31
-10 0 -4 2057.14 129.352 30
-10 0 -4 2082.60 139.230 31
-10 0 -5 1021.93 70.5944 31
-10 0 -5 828.249 58.5065 30
-10 1 7 1137.42 69.7062 26
-10 1 6 96.6957 44.8731 26
-10 1 5 355.556 62.4701 28
-10 1 5 580.695 79.6375 26
-10 1 4 145.773 63.6217 28
-10 1 4 87.8377 60.1767 26
-10 1 3 9412.39 356.402 26
-10 1 3 8965.49 344.006 28
-10 1 2 3425.33 176.232 31
-10 1 2 3704.10 200.668 26
-10 1 2 3566.03 218.220 28
-10 1 1 616.149 84.9455 31
-10 1 1 367.958 73.2185 26
-10 1 0 580.230 90.2971 31
-10 1 0 554.683 101.514 28
-10 1 -1 4819.64 222.940 31
-10 1 -1 4848.70 227.350 30
-10 1 -1 4292.65 215.813 28
-10 1 -2 1653.26 133.402 31
-10 1 -2 1999.47 147.341 30
-10 1 -2 1576.26 115.727 28
-10 1 -3 5397.60 245.656 31
-10 1 -3 6182.19 272.539 30
-10 1 -4 5890.16 246.174 30
-10 1 -5 2124.45 92.8979 31
-10 1 -5 2054.08 98.5906 30
-10 2 7 1447.04 70.2673 26
-10 2 6 2436.47 116.080 26
-10 2 5 156.952 50.9133 28
-10 2 4 3514.61 176.381 26
-10 2 4 3657.16 177.261 28
-10 2 3 2696.77 164.927 26
-10 2 3 2405.35 161.215 28
-10 2 2 2567.09 152.965 26
-10 2 2 2567.68 179.035 28
-10 2 1 737.807 88.3855 31
-10 2 0 2402.67 149.425 31
-10 2 0 2639.81 171.484 28
-10 2 -1 1241.84 113.777 28
-10 2 -2 2980.36 149.567 28
-10 2 -3 995.423 94.1460 31
-10 2 -4 2691.79 117.356 31
-10 3 6 84.2678 31.1148 26
-10 3 4 402.760 67.6172 28
-10 3 4 366.366 62.6591 26
-10 3 3 633.899 87.0530 28
-10 3 3 681.065 80.6115 26
-10 3 2 2759.02 139.708 26
-10 3 2 2592.28 166.691 28
10 3 -1 2786.65 133.865 39
-10 3 0 1067.88 109.551 28
-10 3 0 1225.81 100.887 31
-10 3 -1 4099.48 188.639 28
-10 3 -1 4461.08 186.418 31
-10 3 -2 2601.17 132.174 31
-10 3 -3 4039.46 143.637 31
-10 4 4 477.378 51.9650 26
-10 4 3 240.946 44.4519 26
-10 4 2 1642.11 111.301 28
-10 4 0 1973.29 114.628 28
-11 -2 3 71.2150 34.1320 28
-11 -2 2 2498.30 132.646 28
-11 -2 0 2506.33 117.344 28
-11 -1 4 222.394 43.3383 26
-11 -1 3 478.480 57.1391 28
-11 -1 3 588.779 69.9121 26
-11 -1 2 655.771 80.0901 28
-11 -1 0 2058.34 116.623 28
-11 -1 -1 1221.80 73.0113 28
-11 0 4 77.0436 34.6695 26
-11 0 3 43.9809 41.9379 28
-11 0 3 40.0714 46.4495 26
-11 0 2 3541.92 170.087 28
-11 0 0 36.7002 47.4676 28
-11 0 -1 2597.84 116.686 28
-11 0 -1 3261.27 136.398 31
-11 1 4 265.054 40.9571 26
-11 1 3 396.242 56.5381 28
-11 1 3 425.164 54.2794 26
-11 1 2 623.846 75.2202 28
-11 1 0 1937.53 110.296 28
-11 1 -1 1396.03 79.4200 28
-11 1 -1 1656.04 95.8352 31
-11 1 -2 770.822 61.2962 31
-11 2 3 31.3685 31.6127 28
-11 2 2 2540.01 124.795 28
-11 2 0 2151.65 106.040 28
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 38837
_shelx_res_file
;
TITL exp-2336 luliconazole
shelx.res
created by SHELXL-2019/2 at 08:46:57 on 13-Nov-2024
CELL 1.54184 9.0136 8.1561 10.8718 90.000 95.778 90.000
ZERR 2.00 0.0001 0.0001 0.0001 0.000 0.001 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H CL N S
UNIT 28 18 4 6 4
MERG 2
SIMU 0.005 0.01 Cl1A > Cl2B
ISOR 0.01 0.02 Cl1A > Cl2B
SIMU 0.005 0.01 C9A > C14B
ISOR 0.01 0.02 C9A > C14B
SADI 0.003 C10A Cl1A C10B Cl1B C12A Cl2A C12B Cl2B
EQIV $1 -x, y+1/2, -z+1
HTAB C5 N3_$1
EQIV $2 x+1, y, z+1
HTAB C11A N3_$2
HTAB C11B N3_$2
FMAP 2
PLAN 6
SIZE 0.030 0.070 0.200
ACTA
BOND $H
CONF
LIST 4
L.S. 10
TEMP 21.00
WGHT 0.039900 0.088700
FVAR 10.11455
PART 1
CL1A 3 0.711193 0.328683 1.113528 10.50000 0.06413 0.16079 =
0.04661 -0.01267 0.01146 0.00917
CL2A 3 1.284062 0.271468 1.020782 10.50000 0.04504 0.13843 =
0.07857 0.02254 -0.00570 0.01859
PART 2
CL1B 3 0.705736 0.267184 1.111368 10.50000 0.07804 0.21273 =
0.05101 0.03387 0.01223 -0.00250
CL2B 3 1.274272 0.310170 1.030707 10.50000 0.04912 0.14188 =
0.11569 -0.03037 -0.02842 0.02386
PART 0
S1 5 0.399071 0.214288 0.665125 11.00000 0.04932 0.04575 =
0.06393 0.00236 -0.00716 -0.00378
S2 5 0.599519 0.491547 0.734964 11.00000 0.05282 0.05611 =
0.07758 -0.00479 -0.02340 -0.00549
N1 4 0.401244 0.836989 0.600731 11.00000 0.06060 0.04897 =
0.09235 -0.00505 0.01176 -0.00404
N2 4 0.212066 0.477197 0.515198 11.00000 0.03471 0.04814 =
0.05212 -0.00216 -0.00123 -0.00158
N3 4 0.073705 0.364674 0.358399 11.00000 0.06097 0.06692 =
0.06450 0.00230 -0.01800 -0.01198
C1 1 0.341564 0.528895 0.591309 11.00000 0.03746 0.04528 =
0.04697 -0.00524 -0.00075 -0.00131
C2 1 0.372579 0.699908 0.594420 11.00000 0.04050 0.04811 =
0.05709 -0.00433 0.00202 0.00328
C3 1 0.208486 0.378551 0.414054 11.00000 0.04907 0.05760 =
0.05150 -0.00602 -0.00049 -0.00715
AFIX 43
H3 2 0.291839 0.327232 0.387726 11.00000 -1.20000
AFIX 0
C4 1 -0.012693 0.459578 0.425986 11.00000 0.04090 0.06717 =
0.10414 0.01051 -0.01755 -0.00107
AFIX 43
H4 2 -0.114889 0.473964 0.407721 11.00000 -1.20000
AFIX 0
C5 1 0.068647 0.529674 0.522352 11.00000 0.04133 0.05508 =
0.08701 -0.00216 0.00154 0.00599
AFIX 43
H5 2 0.034806 0.599083 0.581389 11.00000 -1.20000
AFIX 0
C6 1 0.433587 0.423374 0.656789 11.00000 0.04358 0.04569 =
0.04606 -0.00645 -0.00042 -0.00199
C7 1 0.575936 0.164580 0.751431 11.00000 0.05557 0.05828 =
0.07002 0.00664 -0.01005 0.00769
AFIX 23
H7A 2 0.564313 0.069235 0.802923 11.00000 -1.20000
H7B 2 0.649020 0.138719 0.694683 11.00000 -1.20000
AFIX 0
C8 1 0.629384 0.308656 0.831470 11.00000 0.04413 0.07630 =
0.04604 0.00043 -0.00157 0.00810
AFIX 13
H8 2 0.566602 0.317007 0.899744 11.00000 -1.20000
PART 1
AFIX 66
C9A 1 0.795285 0.293531 0.887214 10.50000 0.04693 0.07658 =
0.04198 0.00253 0.00188 0.00609
C10A 1 0.843502 0.314895 1.011687 10.50000 0.04981 0.07603 =
0.03893 -0.00297 -0.00510 -0.00140
C11A 1 0.994894 0.309707 1.051463 10.50000 0.05130 0.08609 =
0.04733 -0.00090 -0.01323 0.00212
AFIX 43
H11A 2 1.027154 0.324001 1.134743 10.50000 -1.20000
AFIX 65
C12A 1 1.098071 0.283154 0.966767 10.50000 0.05250 0.08879 =
0.06142 0.00315 -0.00500 0.00867
C13A 1 1.049856 0.261789 0.842294 10.50000 0.04822 0.08059 =
0.05669 -0.00178 0.00421 0.01323
AFIX 43
H13A 2 1.118888 0.244023 0.785627 10.50000 -1.20000
AFIX 65
C14A 1 0.898464 0.266977 0.802516 10.50000 0.05010 0.07773 =
0.04501 0.00071 0.00129 0.00807
AFIX 43
H14A 2 0.866205 0.252683 0.719235 10.50000 -1.20000
PART 2
AFIX 66
C9B 1 0.792291 0.306633 0.875980 10.50000 0.04644 0.07472 =
0.03501 0.00399 -0.00740 0.01084
C10B 1 0.828715 0.282918 1.002013 10.50000 0.05011 0.07854 =
0.03994 -0.00422 -0.00195 -0.00147
C11B 1 0.977335 0.280656 1.050678 10.50000 0.05548 0.08775 =
0.04818 0.00498 -0.00587 0.00003
AFIX 43
H11B 2 1.001705 0.264790 1.135003 10.50000 -1.20000
AFIX 65
C12B 1 1.089531 0.302109 0.973311 10.50000 0.04250 0.08658 =
0.05832 0.00081 -0.00650 0.01575
C13B 1 1.053109 0.325823 0.847278 10.50000 0.04915 0.08530 =
0.05988 -0.00074 0.00541 0.00974
AFIX 43
H13B 2 1.128176 0.340176 0.795514 10.50000 -1.20000
AFIX 65
C14B 1 0.904490 0.328086 0.798611 10.50000 0.05185 0.08036 =
0.04788 0.00641 0.00255 0.00796
AFIX 43
H14B 2 0.880120 0.343952 0.714286 10.50000 -1.20000
AFIX 0
HKLF 4
REM exp-2336 luliconazole
REM wR2 = 0.0693, GooF = S = 1.065, Restrained GooF = 1.110 for all data
REM R1 = 0.0249 for 3031 Fo > 4sig(Fo) and 0.0256 for all 3132 data
REM 238 parameters refined using 295 restraints
END
WGHT 0.0399 0.0887
REM Highest difference peak 0.148, deepest hole -0.190, 1-sigma level 0.030
Q1 1 0.2807 0.5006 0.5564 11.00000 0.05 0.14
Q2 1 1.0752 0.2787 0.9187 11.00000 0.05 0.14
Q3 1 1.0520 0.2883 0.9937 11.00000 0.05 0.13
Q4 1 0.9310 0.3850 0.8261 11.00000 0.05 0.12
Q5 1 0.9517 0.2997 0.8209 11.00000 0.05 0.12
Q6 1 0.5805 0.4385 0.7930 11.00000 0.05 0.12
;
_shelx_res_checksum 74107
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cl Cl1A 0.7112(8) 0.3287(9) 1.1135(7) 0.0901(16) Uani d 0.5 A 1
Cl Cl2A 1.2841(5) 0.2715(10) 1.0208(5) 0.0882(15) Uani d 0.5 A 1
Cl Cl1B 0.7057(9) 0.2672(10) 1.1114(7) 0.114(3) Uani d 0.5 B 2
Cl Cl2B 1.2743(5) 0.3102(11) 1.0307(6) 0.105(2) Uani d 0.5 B 2
S S1 0.39907(7) 0.21429(7) 0.66512(6) 0.05387(17) Uani d 1 . .
S S2 0.59952(8) 0.49155(9) 0.73496(7) 0.0642(2) Uani d 1 . .
N N1 0.4012(3) 0.8370(3) 0.6007(3) 0.0670(6) Uani d 1 . .
N N2 0.2121(2) 0.4772(3) 0.51520(18) 0.0454(4) Uani d 1 . .
N N3 0.0737(3) 0.3647(3) 0.3584(2) 0.0658(7) Uani d 1 . .
C C1 0.3416(2) 0.5289(3) 0.5913(2) 0.0436(5) Uani d 1 . .
C C2 0.3726(3) 0.6999(3) 0.5944(2) 0.0488(5) Uani d 1 . .
C C3 0.2085(3) 0.3786(3) 0.4141(2) 0.0531(6) Uani d 1 . .
H H3 0.291839 0.327232 0.387726 0.064 Uiso calc 1 . .
C C4 -0.0127(3) 0.4596(4) 0.4260(3) 0.0724(9) Uani d 1 . .
H H4 -0.114889 0.473964 0.407721 0.087 Uiso calc 1 . .
C C5 0.0686(3) 0.5297(4) 0.5224(3) 0.0615(7) Uani d 1 . .
H H5 0.034806 0.599083 0.581389 0.074 Uiso calc 1 . .
C C6 0.4336(3) 0.4234(3) 0.6568(2) 0.0454(5) Uani d 1 . .
C C7 0.5759(3) 0.1646(4) 0.7514(3) 0.0624(7) Uani d 1 . .
H H7A 0.564313 0.069235 0.802923 0.075 Uiso calc 1 . .
H H7B 0.649020 0.138719 0.694683 0.075 Uiso calc 1 . .
C C8 0.6294(3) 0.3087(4) 0.8315(2) 0.0559(6) Uani d 1 . .
H H8 0.566602 0.317007 0.899744 0.067 Uiso calc 1 C 1
C C9A 0.7953(5) 0.2935(9) 0.8872(7) 0.0553(13) Uani d 0.5 A 1
C C10A 0.8435(7) 0.3149(11) 1.0117(7) 0.0556(14) Uani d 0.5 A 1
C C11A 0.9949(8) 0.3097(11) 1.0515(5) 0.0628(14) Uani d 0.5 A 1
H H11A 1.027154 0.324001 1.134743 0.075 Uiso calc 0.5 A 1
C C12A 1.0981(5) 0.2832(9) 0.9668(7) 0.0683(14) Uani d 0.5 A 1
C C13A 1.0499(6) 0.2618(8) 0.8423(6) 0.0619(14) Uani d 0.5 A 1
H H13A 1.118888 0.244023 0.785627 0.074 Uiso calc 0.5 A 1
C C14A 0.8985(7) 0.2670(7) 0.8025(5) 0.0579(14) Uani d 0.5 A 1
H H14A 0.866205 0.252683 0.719235 0.069 Uiso calc 0.5 A 1
C C9B 0.7923(5) 0.3066(9) 0.8760(7) 0.0528(13) Uani d 0.5 B 2
C C10B 0.8287(7) 0.2829(11) 1.0020(7) 0.0566(14) Uani d 0.5 B 2
C C11B 0.9773(8) 0.2807(11) 1.0507(5) 0.0646(14) Uani d 0.5 B 2
H H11B 1.001705 0.264790 1.135003 0.077 Uiso calc 0.5 B 2
C C12B 1.0895(5) 0.3021(9) 0.9733(7) 0.0632(13) Uani d 0.5 B 2
C C13B 1.0531(6) 0.3258(8) 0.8473(7) 0.0648(14) Uani d 0.5 B 2
H H13B 1.128176 0.340176 0.795514 0.078 Uiso calc 0.5 B 2
C C14B 0.9045(7) 0.3281(8) 0.7986(5) 0.0602(14) Uani d 0.5 B 2
H H14B 0.880120 0.343952 0.714286 0.072 Uiso calc 0.5 B 2
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
Cl1A 0.0641(16) 0.161(4) 0.0466(17) 0.009(2) 0.0115(11) -0.013(2)
Cl2A 0.0450(13) 0.138(4) 0.0786(16) 0.0186(15) -0.0057(10) 0.023(2)
Cl1B 0.0780(18) 0.213(7) 0.051(2) -0.003(3) 0.0122(15) 0.034(3)
Cl2B 0.0491(16) 0.142(4) 0.116(3) 0.0239(15) -0.0284(15) -0.0304(19)
S1 0.0493(3) 0.0458(3) 0.0639(4) -0.0038(3) -0.0072(3) 0.0024(3)
S2 0.0528(3) 0.0561(4) 0.0776(5) -0.0055(3) -0.0234(3) -0.0048(3)
N1 0.0606(14) 0.0490(14) 0.0923(18) -0.0040(11) 0.0118(12) -0.0051(13)
N2 0.0347(9) 0.0481(11) 0.0521(10) -0.0016(8) -0.0012(7) -0.0022(9)
N3 0.0610(14) 0.0669(16) 0.0645(13) -0.0120(12) -0.0180(11) 0.0023(11)
C1 0.0375(11) 0.0453(12) 0.0470(11) -0.0013(9) -0.0008(9) -0.0052(9)
C2 0.0405(11) 0.0481(14) 0.0571(13) 0.0033(10) 0.0020(9) -0.0043(11)
C3 0.0491(13) 0.0576(15) 0.0515(13) -0.0072(11) -0.0005(10) -0.0060(11)
C4 0.0409(13) 0.0672(19) 0.104(2) -0.0011(13) -0.0176(14) 0.0105(17)
C5 0.0413(13) 0.0551(15) 0.087(2) 0.0060(11) 0.0015(13) -0.0022(13)
C6 0.0436(12) 0.0457(12) 0.0461(12) -0.0020(10) -0.0004(9) -0.0065(10)
C7 0.0556(15) 0.0583(17) 0.0700(18) 0.0077(12) -0.0101(13) 0.0066(13)
C8 0.0441(12) 0.0763(18) 0.0460(11) 0.0081(13) -0.0016(9) 0.0004(13)
C9A 0.047(2) 0.077(3) 0.042(2) 0.006(2) 0.002(2) 0.003(2)
C10A 0.050(2) 0.076(3) 0.039(2) -0.001(2) -0.005(2) -0.003(2)
C11A 0.051(2) 0.086(3) 0.047(2) 0.002(2) -0.013(2) -0.001(2)
C12A 0.053(2) 0.089(3) 0.061(2) 0.009(2) -0.005(2) 0.003(2)
C13A 0.048(2) 0.081(3) 0.057(2) 0.013(2) 0.0042(19) -0.002(3)
C14A 0.050(2) 0.078(3) 0.045(2) 0.008(2) 0.0013(18) 0.001(2)
C9B 0.046(2) 0.075(3) 0.035(2) 0.011(2) -0.0074(19) 0.004(2)
C10B 0.050(2) 0.079(3) 0.040(2) -0.001(2) -0.002(2) -0.004(2)
C11B 0.055(3) 0.088(3) 0.048(2) 0.000(2) -0.006(2) 0.005(2)
C12B 0.042(2) 0.087(3) 0.058(2) 0.016(2) -0.006(2) 0.001(2)
C13B 0.049(2) 0.085(3) 0.060(2) 0.010(3) 0.005(2) -0.001(3)
C14B 0.052(2) 0.080(3) 0.048(2) 0.008(3) 0.0025(19) 0.006(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 S1 C7 . . 95.38(13) ?
C6 S2 C8 . . 95.13(12) ?
C3 N2 C5 . . 106.5(2) ?
C3 N2 C1 . . 126.6(2) ?
C5 N2 C1 . . 126.6(2) ?
C3 N3 C4 . . 104.8(2) ?
C6 C1 C2 . . 120.3(2) ?
C6 C1 N2 . . 122.8(2) ?
C2 C1 N2 . . 116.8(2) ?
N1 C2 C1 . . 177.5(3) ?
N3 C3 N2 . . 111.8(2) ?
N3 C3 H3 . . 124.1 ?
N2 C3 H3 . . 124.1 ?
C5 C4 N3 . . 111.4(2) ?
C5 C4 H4 . . 124.3 ?
N3 C4 H4 . . 124.3 ?
C4 C5 N2 . . 105.4(3) ?
C4 C5 H5 . . 127.3 ?
N2 C5 H5 . . 127.3 ?
C1 C6 S2 . . 120.55(19) ?
C1 C6 S1 . . 123.39(19) ?
S2 C6 S1 . . 116.03(14) ?
C8 C7 S1 . . 109.7(2) ?
C8 C7 H7A . . 109.7 ?
S1 C7 H7A . . 109.7 ?
C8 C7 H7B . . 109.7 ?
S1 C7 H7B . . 109.7 ?
H7A C7 H7B . . 108.2 ?
C9B C8 C7 . . 115.0(4) ?
C7 C8 C9A . . 113.5(3) ?
C9B C8 S2 . . 106.1(3) ?
C7 C8 S2 . . 106.49(17) ?
C9A C8 S2 . . 111.6(3) ?
C7 C8 H8 . . 108.4 ?
C9A C8 H8 . . 108.4 ?
S2 C8 H8 . . 108.4 ?
C10A C9A C14A . . 120.0 ?
C10A C9A C8 . . 124.2(5) ?
C14A C9A C8 . . 115.7(5) ?
C11A C10A C9A . . 120.0 ?
C11A C10A Cl1A . . 121.8(6) ?
C9A C10A Cl1A . . 117.9(5) ?
C10A C11A C12A . . 120.0 ?
C10A C11A H11A . . 120.0 ?
C12A C11A H11A . . 120.0 ?
C13A C12A C11A . . 120.0 ?
C13A C12A Cl2A . . 121.5(5) ?
C11A C12A Cl2A . . 118.4(5) ?
C12A C13A C14A . . 120.0 ?
C12A C13A H13A . . 120.0 ?
C14A C13A H13A . . 120.0 ?
C13A C14A C9A . . 120.0 ?
C13A C14A H14A . . 120.0 ?
C9A C14A H14A . . 120.0 ?
C10B C9B C14B . . 120.0 ?
C10B C9B C8 . . 116.5(5) ?
C14B C9B C8 . . 123.5(5) ?
C11B C10B C9B . . 120.0 ?
C11B C10B Cl1B . . 113.7(6) ?
C9B C10B Cl1B . . 126.2(6) ?
C10B C11B C12B . . 120.0 ?
C10B C11B H11B . . 120.0 ?
C12B C11B H11B . . 120.0 ?
C11B C12B C13B . . 120.0 ?
C11B C12B Cl2B . . 121.5(5) ?
C13B C12B Cl2B . . 118.4(5) ?
C14B C13B C12B . . 120.0 ?
C14B C13B H13B . . 120.0 ?
C12B C13B H13B . . 120.0 ?
C13B C14B C9B . . 120.0 ?
C13B C14B H14B . . 120.0 ?
C9B C14B H14B . . 120.0 ?
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
Cl1A C10A . 1.711(3) ?
Cl2A C12A . 1.722(3) ?
Cl1B C10B . 1.710(3) ?
Cl2B C12B . 1.720(3) ?
S1 C6 . 1.737(3) ?
S1 C7 . 1.812(3) ?
S2 C6 . 1.736(2) ?
S2 C8 . 1.828(3) ?
N1 C2 . 1.148(4) ?
N2 C3 . 1.360(3) ?
N2 C5 . 1.371(3) ?
N2 C1 . 1.425(3) ?
N3 C3 . 1.306(3) ?
N3 C4 . 1.364(4) ?
C1 C6 . 1.348(3) ?
C1 C2 . 1.422(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.344(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C7 C8 . 1.512(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9B . 1.499(5) ?
C8 C9A . 1.561(5) ?
C8 H8 . 0.9800 ?
C9A C10A . 1.3900 ?
C9A C14A . 1.3900 ?
C10A C11A . 1.3900 ?
C11A C12A . 1.3900 ?
C11A H11A . 0.9300 ?
C12A C13A . 1.3900 ?
C13A C14A . 1.3900 ?
C13A H13A . 0.9300 ?
C14A H14A . 0.9300 ?
C9B C10B . 1.3900 ?
C9B C14B . 1.3900 ?
C10B C11B . 1.3900 ?
C11B C12B . 1.3900 ?
C11B H11B . 0.9300 ?
C12B C13B . 1.3900 ?
C13B C14B . 1.3900 ?
C13B H13B . 0.9300 ?
C14B H14B . 0.9300 ?
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
C5 H5 N3 2_556 0.93 2.49 3.335(4) 151 yes
C11A H11A N3 1_656 0.93 2.45 3.371(6) 172 yes
C11B H11B N3 1_656 0.93 2.58 3.440(6) 154 yes
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
C3 N2 C1 C6 . . . . -62.6(4) ?
C5 N2 C1 C6 . . . . 124.2(3) ?
C3 N2 C1 C2 . . . . 116.4(3) ?
C5 N2 C1 C2 . . . . -56.8(4) ?
C4 N3 C3 N2 . . . . 0.6(3) ?
C5 N2 C3 N3 . . . . -0.5(3) ?
C1 N2 C3 N3 . . . . -174.8(2) ?
C3 N3 C4 C5 . . . . -0.4(4) ?
N3 C4 C5 N2 . . . . 0.1(4) ?
C3 N2 C5 C4 . . . . 0.2(3) ?
C1 N2 C5 C4 . . . . 174.5(3) ?
C2 C1 C6 S2 . . . . -5.7(3) ?
N2 C1 C6 S2 . . . . 173.31(18) ?
C2 C1 C6 S1 . . . . 176.36(19) ?
N2 C1 C6 S1 . . . . -4.7(3) ?
C8 S2 C6 C1 . . . . 164.4(2) ?
C8 S2 C6 S1 . . . . -17.54(17) ?
C7 S1 C6 C1 . . . . 174.3(2) ?
C7 S1 C6 S2 . . . . -3.76(18) ?
C6 S1 C7 C8 . . . . 29.9(2) ?
S1 C7 C8 C9B . . . . -161.5(4) ?
S1 C7 C8 C9A . . . . -167.4(4) ?
S1 C7 C8 S2 . . . . -44.3(2) ?
C6 S2 C8 C9B . . . . 159.7(3) ?
C6 S2 C8 C7 . . . . 36.8(2) ?
C6 S2 C8 C9A . . . . 161.1(3) ?
C7 C8 C9A C10A . . . . -129.6(4) ?
S2 C8 C9A C10A . . . . 110.0(4) ?
C7 C8 C9A C14A . . . . 54.5(5) ?
S2 C8 C9A C14A . . . . -65.9(5) ?
C14A C9A C10A C11A . . . . 0.0 ?
C8 C9A C10A C11A . . . . -175.7(6) ?
C14A C9A C10A Cl1A . . . . -174.2(7) ?
C8 C9A C10A Cl1A . . . . 10.0(6) ?
C9A C10A C11A C12A . . . . 0.0 ?
Cl1A C10A C11A C12A . . . . 174.0(7) ?
C10A C11A C12A C13A . . . . 0.0 ?
C10A C11A C12A Cl2A . . . . -178.1(6) ?
C11A C12A C13A C14A . . . . 0.0 ?
Cl2A C12A C13A C14A . . . . 178.0(6) ?
C12A C13A C14A C9A . . . . 0.0 ?
C10A C9A C14A C13A . . . . 0.0 ?
C8 C9A C14A C13A . . . . 176.1(6) ?
C7 C8 C9B C10B . . . . -111.8(4) ?
S2 C8 C9B C10B . . . . 130.8(3) ?
C7 C8 C9B C14B . . . . 68.7(6) ?
S2 C8 C9B C14B . . . . -48.7(5) ?
C14B C9B C10B C11B . . . . 0.0 ?
C8 C9B C10B C11B . . . . -179.5(6) ?
C14B C9B C10B Cl1B . . . . 175.7(7) ?
C8 C9B C10B Cl1B . . . . -3.8(7) ?
C9B C10B C11B C12B . . . . 0.0 ?
Cl1B C10B C11B C12B . . . . -176.2(7) ?
C10B C11B C12B C13B . . . . 0.0 ?
C10B C11B C12B Cl2B . . . . 176.8(7) ?
C11B C12B C13B C14B . . . . 0.0 ?
Cl2B C12B C13B C14B . . . . -176.9(6) ?
C12B C13B C14B C9B . . . . 0.0 ?
C10B C9B C14B C13B . . . . 0.0 ?
C8 C9B C14B C13B . . . . 179.5(6) ?