#------------------------------------------------------------------------------
#$Date: 2026-10-30 23:30:24 +0100 (Fri, 30 Oct 2026) $
#$Revision: 307006 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577494.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_1577494
loop_
_publ_author_name
'Chakravarthy, A. S. Jeevan'
'Kavitha, H. D.'
'Sreenatha, N. R.'
_publ_section_title
;
5-(4-Chlorophenyl)-3-(4-methoxyphenyl)isothiazole
;
_journal_coeditor_code HB4577
_journal_issue 10
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314626010989
_journal_volume 11
_journal_year 2026
_chemical_formula_iupac 'C16 H12 Cl N O S'
_chemical_formula_moiety 'C16 H12 Cl N O S'
_chemical_formula_sum 'C16 H12 Cl N O S'
_chemical_formula_weight 301.78
_chemical_name_common
;
5-(4-Chlorophenyl)-3-(4-methoxyphenyl)isothiazole
;
_chemical_name_systematic
;
5-(4-Chlorophenyl)-3-(4-methoxyphenyl)-1,2-thiazole
;
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_Hall 'C -2yc'
_space_group_name_H-M_alt 'C 1 c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 93.607(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 32.054(3)
_cell_length_b 7.2423(7)
_cell_length_c 6.0942(5)
_cell_measurement_reflns_used 4353
_cell_measurement_temperature 301(2)
_cell_measurement_theta_max 30.534
_cell_measurement_theta_min 2.547
_cell_volume 1411.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON(Spek, 2020)
;
_computing_publication_material
;
PLATON(Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 301(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker APEX'
_diffrn_measurement_method 'SAINT (Bruker, 2012)'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0944
_diffrn_reflns_av_unetI/netI 0.0569
_diffrn_reflns_limit_h_max 45
_diffrn_reflns_limit_h_min -45
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 43343
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.534
_diffrn_reflns_theta_min 2.547
_diffrn_source graphite
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 200
_diffrn_standards_number 4353
_exptl_absorpt_coefficient_mu 0.412
_exptl_absorpt_correction_T_max 0.7394
_exptl_absorpt_correction_T_min 0.6767
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(Krause et al., 2015)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.420
_exptl_crystal_description block
_exptl_crystal_F_000 624.0
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.27
_exptl_crystal_size_min 0.21
_refine_diff_density_max 0.209
_refine_diff_density_min -0.246
_refine_ls_abs_structure_details
;
Flack x determined using 978 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.05(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.005
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 182
_refine_ls_number_reflns 4353
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.005
_refine_ls_R_factor_all 0.1081
_refine_ls_R_factor_gt 0.0480
_refine_ls_shift/su_max 0.018
_refine_ls_shift/su_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1028
_refine_ls_wR_factor_ref 0.1211
_reflns_number_gt 2555
_reflns_number_total 4353
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb4577.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C c'
_cod_database_code 1577494
_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_file
;
-4 0 0 26.2438 1.63726 8
-4 0 0 27.0873 1.58230 8
-4 0 0 27.5137 1.64725 11
-4 0 0 27.5164 1.68585 12
-4 0 0 25.5032 1.59445 12
4 0 0 33.1416 2.48626 1
-4 0 0 26.1178 1.52958 2
-4 0 0 24.0510 1.53184 2
-4 0 0 26.2420 1.29735 3
-4 0 0 23.0186 1.53201 6
-4 0 0 27.4533 1.53549 7
-6 0 0 279.869 10.3747 7
-6 0 0 257.444 9.88035 3
-6 0 0 266.232 10.4570 8
-6 0 0 270.228 10.5878 11
-6 0 0 270.558 10.6959 12
-6 0 0 273.306 10.5646 12
6 0 0 313.326 13.1641 1
6 0 0 270.746 10.3623 2
6 0 0 276.437 10.4948 2
6 0 0 263.848 9.84832 3
6 0 0 264.505 10.4472 6
6 0 0 263.709 10.3351 7
6 0 0 259.637 10.5763 8
6 0 0 265.507 10.4523 8
6 0 0 265.102 10.5990 12
-6 0 0 267.309 10.4782 2
-6 0 0 271.884 12.3557 1
-6 0 0 260.296 10.3478 2
-6 0 0 261.000 10.5671 8
8 0 0 190.296 8.58569 12
8 0 0 185.725 7.85068 6
-8 0 0 203.227 7.98582 6
-8 0 0 191.055 8.18509 12
8 0 0 183.277 7.10237 3
-8 0 0 190.904 8.17204 2
-8 0 0 193.591 7.93766 2
-8 0 0 190.041 7.17388 3
8 0 0 164.826 7.85610 12
8 0 0 177.397 7.67996 2
8 0 0 177.512 8.17824 2
8 0 0 179.577 7.70807 7
8 0 0 178.220 7.99500 8
8 0 0 186.747 7.86704 8
-8 0 0 190.796 7.74927 7
-8 0 0 190.873 8.51402 8
-8 0 0 191.400 7.90841 8
8 0 0 185.085 9.94641 1
-8 0 0 187.059 8.01178 12
-10 0 0 402.486 15.6478 12
-10 0 0 370.173 14.4605 7
-10 0 0 379.191 14.9886 8
10 0 0 357.856 14.9130 12
-10 0 0 368.100 17.7460 1
10 0 0 359.657 14.4691 2
10 0 0 359.060 14.6912 2
10 0 0 369.012 13.6684 3
10 0 0 385.853 14.7344 6
-10 0 0 366.743 14.9026 11
10 0 0 373.311 14.9215 11
-10 0 0 371.328 14.5466 2
-10 0 0 366.702 14.7275 2
-10 0 0 365.027 13.7682 3
-10 0 0 368.107 14.7080 6
10 0 0 361.037 14.6305 8
10 0 0 356.378 14.8069 8
10 0 0 372.672 14.5778 7
10 0 0 383.939 14.9411 12
-12 0 0 298.547 12.8858 8
12 0 0 286.044 17.4755 1
12 0 0 299.301 12.5640 8
-12 0 0 306.407 12.5999 8
-12 0 0 303.330 12.7860 12
12 0 0 290.357 12.6996 8
-12 0 0 315.195 16.2439 1
-12 0 0 306.764 12.4585 2
-12 0 0 295.293 12.5776 2
-12 0 0 297.136 12.6153 6
-12 0 0 303.002 12.3293 7
12 0 0 295.819 12.5687 2
12 0 0 304.626 12.8136 11
-12 0 0 304.485 12.8206 11
-12 0 0 300.254 13.0386 12
12 0 0 299.310 12.4233 7
12 0 0 302.620 11.3758 3
12 0 0 304.461 12.9119 12
12 0 0 300.012 12.3309 2
-14 0 0 285.585 12.1104 6
-14 0 0 271.509 12.1182 12
-14 0 0 286.481 11.7873 2
14 0 0 270.523 11.9196 2
14 0 0 270.860 10.5177 3
14 0 0 257.758 11.6037 7
14 0 0 268.527 12.0952 11
14 0 0 269.902 12.2425 12
14 0 0 280.313 12.2255 12
-14 0 0 277.749 11.6452 7
14 0 0 256.770 11.5629 2
-14 0 0 265.928 12.1024 11
-14 0 0 284.371 12.3976 8
-14 0 0 277.335 11.9663 2
-14 0 0 278.721 12.4487 12
-16 0 0 1188.08 44.6665 2
16 0 0 1215.25 42.8933 3
-16 0 0 1199.21 44.7608 8
-16 0 0 1198.97 44.9926 11
-16 0 0 1223.54 45.4478 12
16 0 0 1151.84 44.2950 2
16 0 0 1204.09 44.7733 2
-16 0 0 1199.10 44.7961 6
16 0 0 1153.96 44.6097 8
-16 0 0 1204.38 44.4796 2
16 0 0 1196.36 45.0341 11
16 0 0 1163.37 45.0832 12
-16 0 0 1213.83 44.2673 7
-16 0 0 1196.64 45.2338 8
-16 0 0 1203.72 45.0318 12
-16 0 0 1250.47 50.5893 1
16 0 0 1127.51 49.0266 1
16 0 0 1200.09 44.3770 7
16 0 0 1194.49 44.9999 8
18 0 0 134.398 10.3531 8
-18 0 0 107.092 6.13737 7
18 0 0 126.586 7.08864 11
-18 0 0 106.189 6.28153 2
18 0 0 111.047 9.32051 1
-18 0 0 107.622 6.46740 2
-18 0 0 123.244 6.84451 6
-18 0 0 115.573 6.87818 11
-18 0 0 107.141 6.95140 12
-18 0 0 108.372 6.71123 12
18 0 0 126.393 6.86548 8
-18 0 0 102.837 6.73095 8
18 0 0 115.411 6.70290 2
18 0 0 114.481 6.25727 7
-18 0 0 97.7267 6.39242 8
18 0 0 109.421 6.79585 12
18 0 0 111.741 6.87889 12
18 0 0 112.741 7.00152 2
-20 0 0 33.4301 3.52892 2
20 0 0 39.5168 3.69673 2
-20 0 0 41.4523 4.10326 8
-20 0 0 39.0673 3.66937 8
20 0 0 41.1479 3.93361 12
20 0 0 32.5958 3.33712 7
-20 0 0 46.3897 8.37156 1
20 0 0 56.6708 9.41575 1
20 0 0 39.0117 3.56032 2
20 0 0 35.8772 2.31332 3
-20 0 0 37.7159 3.63634 2
20 0 0 38.5615 3.68914 8
-20 0 0 39.8351 4.78552 11
-20 0 0 37.6139 3.70240 6
20 0 0 37.7450 3.90265 12
-20 0 0 32.3032 3.29469 7
20 0 0 40.7319 3.99092 8
-20 0 0 33.4417 3.56949 12
-20 0 0 37.4088 3.99780 12
20 0 0 37.2957 3.77487 11
-22 0 0 242.041 12.2436 8
-22 0 0 249.416 11.7475 7
-22 0 0 238.442 12.5577 12
-22 0 0 260.168 12.3003 2
22 0 0 258.629 12.5159 8
22 0 0 249.218 10.0721 3
22 0 0 248.923 11.9506 7
22 0 0 244.256 12.3821 2
22 0 0 246.485 12.7728 12
22 0 0 268.403 17.1587 1
-22 0 0 240.991 12.3103 6
-22 0 0 248.253 13.0123 12
-22 0 0 244.093 12.9348 8
22 0 0 254.540 12.7557 11
-24 0 0 109.057 7.01002 7
-24 0 0 129.358 7.78290 2
24 0 0 105.679 11.0448 1
-24 0 0 114.970 11.9479 1
24 0 0 115.546 7.87811 12
-24 0 0 109.108 8.03383 12
24 0 0 118.752 5.47316 3
24 0 0 114.214 7.75384 11
24 0 0 114.187 7.24782 7
24 0 0 136.634 8.03500 2
26 0 0 20.7711 1.94430 3
-26 0 0 20.7138 7.09591 1
-26 0 0 18.2529 3.46422 12
-26 0 0 28.1773 4.82860 12
26 0 0 22.8041 6.69335 1
-26 0 0 24.7072 4.34985 8
26 0 0 17.0113 3.58899 8
26 0 0 19.6697 3.33301 7
-26 0 0 16.7317 3.45683 7
26 0 0 19.7033 3.93433 12
26 0 0 21.2023 3.67119 2
-26 0 0 21.4371 3.62358 2
26 0 0 22.2058 3.31522 5
26 0 0 21.8315 4.09640 11
-28 0 0 30.6403 11.5841 1
28 0 0 8.00367 2.64676 2
28 0 0 10.2398 2.96344 12
28 0 0 9.07455 2.82517 5
28 0 0 11.8446 2.34059 7
28 0 0 11.1615 3.04387 8
-28 0 0 8.45941 3.18127 12
28 0 0 15.0825 1.88414 3
-28 0 0 17.2342 4.23558 12
-28 0 0 10.2258 3.17484 8
-28 0 0 14.5564 2.99466 2
28 0 0 22.0383 6.53033 1
28 0 0 16.4495 3.76753 11
30 0 0 26.3589 4.41628 2
-30 0 0 21.5533 7.71846 1
30 0 0 22.8503 3.83734 8
30 0 0 28.3974 3.89665 5
-30 0 0 16.6862 3.90418 8
-30 0 0 22.9350 4.59529 12
-30 0 0 21.4146 3.58489 2
30 0 0 29.1891 8.21304 1
30 0 0 34.8306 5.91156 12
30 0 0 31.1561 5.04193 11
32 0 0 15.6476 4.33083 12
32 0 0 6.77171 2.69906 8
-32 0 0 7.26058 3.42554 8
32 0 0 15.0700 3.38197 5
32 0 0 9.38787 2.83602 7
-32 0 0 19.8610 7.27387 1
-32 0 0 12.7306 2.91292 2
32 0 0 18.2404 8.13901 1
32 0 0 14.5337 3.51682 2
32 0 0 14.2930 3.53281 11
-32 0 0 13.1111 4.07640 12
34 0 0 63.4240 6.61210 2
-34 0 0 30.6592 5.54122 12
34 0 0 31.6365 6.11839 8
-34 0 0 39.2465 6.57235 8
34 0 0 36.9936 6.32882 12
34 0 0 41.0624 6.65424 11
34 0 0 39.3316 5.72335 7
-34 0 0 31.3662 10.2708 1
34 0 0 18.5829 8.74053 1
-34 0 0 31.9858 4.94008 2
36 0 0 -1.3278 2.47131 8
36 0 0 14.1230 9.95055 1
36 0 0 2.60284 2.98873 12
-36 0 0 -3.5276 3.12041 8
-36 0 0 1.15749 9.65262 1
36 0 0 1.17283 2.94603 2
-36 0 0 5.59147 3.24700 2
36 0 0 4.67400 4.25213 5
-36 0 0 5.75903 3.59218 12
36 0 0 2.15601 2.88244 7
-38 0 0 25.7158 5.94203 8
38 0 0 28.1321 5.89628 12
38 0 0 34.7804 6.03816 8
38 0 0 41.8801 6.42530 5
38 0 0 75.9920 27.3444 1
38 0 0 51.2996 7.23528 2
-38 0 0 44.9410 15.5694 1
38 0 0 34.8615 5.29428 7
-38 0 0 34.4789 5.42528 2
38 0 0 45.5330 7.20339 11
-38 0 0 34.4684 7.48486 12
-40 0 0 4.48473 3.77824 8
40 0 0 8.79550 5.22399 12
-40 0 0 7.15086 3.90670 2
40 0 0 9.78339 4.01739 8
40 0 0 15.6947 5.16327 2
-40 0 0 13.2134 5.80098 12
-40 0 0 12.8277 13.1348 1
40 0 0 13.7081 4.73724 7
40 0 0 13.8543 5.26494 11
42 0 0 8.21952 4.70893 7
42 0 0 4.77538 5.99079 12
-42 0 0 3.67450 7.01918 12
42 0 0 0.12889 4.05661 2
42 0 0 2.82219 3.72636 8
-42 0 0 -2.1074 4.10964 8
-42 0 0 -3.2084 3.90371 2
-42 0 0 2.98244 14.2992 1
42 0 0 -1.0432 4.13713 11
44 0 0 6.99000 5.21008 11
-44 0 0 3.71617 5.09217 8
44 0 0 2.88112 6.60168 12
44 0 0 1.50148 4.78465 2
-44 0 0 -3.2199 6.48308 12
44 0 0 -0.3679 5.16898 7
-44 0 0 3.40136 4.83012 2
-44 0 0 -7.2465 4.47628 4
44 0 0 -3.1975 4.30681 8
-1 -1 0 16.3636 1.27117 8
1 -1 0 14.0758 1.09023 7
-1 -1 0 16.8165 1.35211 2
1 -1 0 13.9264 0.93867 9
1 -1 0 12.6752 1.15089 2
-1 -1 0 14.9368 1.17799 7
-1 -1 0 18.0205 1.16211 6
1 -1 0 14.0115 2.56949 1
1 -1 0 14.5439 1.31630 8
-1 -1 0 24.5917 3.95062 1
-1 -1 0 15.0110 1.34240 12
-1 -1 0 12.8063 1.27473 8
1 -1 0 14.3884 1.26758 2
-1 -1 0 12.8741 1.14599 2
1 -1 0 14.9251 1.17561 6
-1 -1 0 14.4605 1.35557 12
1 -1 0 11.9072 1.14741 8
1 -1 0 13.7618 1.28179 12
1 -1 0 15.4853 1.36092 12
-1 1 0 15.3442 1.20667 6
1 1 0 24.1542 3.26498 1
-1 1 0 11.1737 2.12617 1
-1 1 0 13.9530 0.93835 9
-1 1 0 14.9448 1.25298 8
-1 1 0 14.4200 1.30366 12
1 1 0 13.6819 1.20693 2
1 1 0 14.8336 1.27016 2
1 1 0 13.1661 1.30293 8
-1 1 0 14.1945 1.29077 12
1 1 0 12.8771 1.20251 8
1 1 0 12.9719 1.11755 7
-1 1 0 13.3363 1.31333 8
1 1 0 15.9227 1.11458 6
1 1 0 13.6720 1.30731 12
-1 1 0 14.2652 1.27643 2
-1 1 0 14.3319 1.13248 7
-3 -1 0 33.1294 3.34682 1
3 -1 0 34.2769 2.12815 2
-3 -1 0 32.0618 2.00340 2
-3 -1 0 33.6931 2.19510 2
-3 -1 0 33.3112 2.08241 8
-3 -1 0 32.8948 1.87005 11
3 -1 0 33.3981 2.13195 8
3 -1 0 32.5847 2.05875 8
-3 -1 0 32.7405 2.04788 7
3 -1 0 31.5384 2.15721 12
3 -1 0 31.4196 1.82833 11
3 -1 0 30.9066 3.13789 1
-3 -1 0 32.0128 1.82896 6
-3 -1 0 32.2827 2.17353 12
-3 -1 0 32.3002 2.21868 8
3 -1 0 34.0384 1.61911 9
3 -1 0 36.1367 2.24401 12
3 -1 0 34.7659 2.09587 6
3 -1 0 32.1478 2.01639 2
-3 -1 0 31.9371 2.26447 12
-3 1 0 37.3460 2.13907 6
3 1 0 32.9256 2.05650 7
-3 1 0 33.1537 2.01423 2
-3 1 0 33.1862 2.07023 8
-3 1 0 35.6942 1.89955 11
3 1 0 34.7373 2.28568 12
-3 1 0 30.8763 2.12611 12
3 1 0 42.1310 4.16779 1
3 1 0 35.9110 2.27859 8
3 1 0 32.6357 1.88116 11
3 1 0 32.7021 2.23069 12
-3 1 0 32.2915 1.63781 9
3 1 0 28.6464 2.03919 2
3 1 0 32.9863 1.68834 4
-3 1 0 32.7303 3.29475 1
-3 1 0 30.3103 2.06097 2
3 1 0 30.5817 2.06657 8
-3 1 0 33.4982 2.17648 8
-3 1 0 32.1741 2.11823 12
3 1 0 35.1593 2.07970 2
-5 -1 0 20.9761 1.75615 12
-5 -1 0 20.6643 1.76670 2
-5 -1 0 19.5688 1.79828 12
5 -1 0 18.7907 1.65694 6
5 -1 0 19.4658 1.68969 12
-5 -1 0 22.0966 1.78267 2
-5 -1 0 20.3403 1.23279 4
5 -1 0 19.3361 2.77062 1
-5 -1 0 17.9677 1.64418 11
-5 -1 0 20.1686 1.83911 8
5 -1 0 22.5519 1.71347 2
-5 -1 0 20.5515 1.77594 8
-5 -1 0 24.2657 3.66469 1
5 -1 0 20.2784 1.51172 11
5 -1 0 17.4957 1.61927 12
5 -1 0 19.4788 1.67299 8
-5 1 0 19.0071 1.55140 2
-5 1 0 20.7465 1.52533 11
-5 1 0 21.4077 1.76998 12
5 1 0 20.6125 1.81080 12
5 1 0 19.6394 1.65981 8
-5 1 0 21.0590 1.72880 12
5 1 0 20.0356 1.76419 12
5 1 0 19.8083 1.12889 4
5 1 0 25.3870 3.63933 1
5 1 0 22.3726 1.91076 2
-5 1 0 37.4261 5.40130 1
5 1 0 19.2883 1.53664 11
-5 1 0 22.2087 1.75019 8
5 1 0 22.0541 1.69614 2
-5 1 0 22.9096 1.98965 6
5 1 0 20.2298 1.65651 7
5 1 0 15.2886 1.65529 8
-5 1 0 20.7239 1.63457 8
-5 1 0 21.8503 1.91631 2
7 -1 0 125.970 5.93729 8
7 -1 0 124.540 5.73273 11
-7 -1 0 133.903 8.42273 1
7 -1 0 129.039 6.00704 12
-7 -1 0 126.764 5.05921 4
-7 -1 0 131.990 6.25653 12
7 -1 0 134.437 6.08331 6
7 -1 0 124.882 5.86234 2
7 -1 0 126.794 5.89878 8
7 -1 0 119.032 5.70763 2
-7 -1 0 125.296 5.80842 2
-7 -1 0 132.402 5.93874 7
-7 -1 0 122.474 5.76271 11
-7 -1 0 127.746 6.99815 8
7 -1 0 136.362 6.54026 12
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-9 -3 8 12.1395 6.90206 6
9 -3 -8 2.67469 4.45906 3
9 -3 -8 5.00153 5.84167 10
9 3 -8 7.30398 4.84866 5
9 3 -8 -7.8585 5.91707 10
9 3 -8 5.15598 7.56562 4
-9 3 8 9.86140 6.62536 6
-7 -3 8 -4.0291 5.74541 11
7 -3 -8 6.84855 4.38539 3
-7 -3 8 -4.4409 6.07725 6
7 -3 -8 5.46616 5.39055 9
7 3 -8 11.9574 5.01206 5
-7 3 8 8.58461 4.89827 7
7 3 -8 10.7368 6.99529 4
5 -3 -8 -9.2499 4.89339 9
-5 -3 8 -7.5089 5.99811 6
-5 -3 8 7.48677 5.64829 11
-5 -3 8 3.61107 5.22495 7
5 -3 -8 8.43808 4.36105 3
-5 3 8 4.07971 4.95216 7
5 3 -8 2.79418 6.71835 4
5 3 -8 1.79864 4.77477 5
3 -3 -8 3.32668 3.95495 3
3 -3 -8 -0.6913 4.90376 9
-3 -3 8 0.46970 6.30188 6
-3 -3 8 -3.4275 4.92143 11
-3 -3 8 9.65482 5.00960 7
-3 3 8 0.06715 4.15756 7
3 3 -8 -1.1695 4.63975 5
3 3 -8 0.13149 6.96610 4
-1 -3 8 4.42967 5.12912 7
-1 -3 8 2.35117 6.38879 6
-1 -3 8 3.49546 5.28365 11
1 -3 -8 3.49484 4.38255 3
1 -3 -8 15.7016 6.76359 9
-1 3 8 -3.0499 4.47142 7
1 3 -8 -5.1158 4.31830 5
1 3 -8 6.13128 7.17412 4
1 -3 8 -2.8579 5.21389 11
-1 -3 -8 -2.0601 4.33265 3
1 -3 8 -4.5343 5.98514 6
-1 -3 -8 0.81517 5.81524 9
1 -3 8 -4.1687 5.00478 7
1 3 8 -3.5584 4.72689 7
-1 3 -8 12.5483 6.66414 4
-1 3 -8 6.04216 4.70708 5
3 -3 8 1.46795 5.37203 2
3 -3 8 -0.2510 4.95298 7
-3 -3 -8 2.11829 8.12606 4
-3 -3 -8 6.23723 5.86413 9
3 -3 8 3.23124 6.36683 6
3 -3 8 9.87347 5.96323 11
-3 -3 -8 1.99962 3.99297 3
-3 3 -8 6.52564 7.14158 4
3 3 8 8.17456 4.80896 11
-3 3 -8 -1.2337 5.76384 5
3 3 8 -1.7273 4.73788 7
5 -3 8 4.63351 5.22877 7
-5 -3 -8 2.36768 5.71029 9
5 -3 8 -5.7665 5.17070 11
-5 -3 -8 1.51869 4.04508 3
5 -3 8 -1.0973 6.65405 6
5 -3 8 14.3728 5.70726 2
5 3 8 -1.9128 4.99319 11
5 3 8 4.97015 5.12975 7
-5 3 -8 -5.1451 6.49459 4
7 -3 8 20.6503 6.85725 11
7 -3 8 -1.8007 5.45252 2
7 -3 8 16.2908 6.34618 7
-7 -3 -8 4.54374 4.77321 3
-7 -3 -8 0.67499 8.44130 4
7 -3 8 16.8531 7.16457 6
-7 -3 -8 5.50460 6.71120 9
-7 3 -8 2.20232 6.13523 5
7 3 8 5.69288 5.84270 7
7 3 8 9.96948 5.47489 11
-7 3 -8 2.14962 7.04380 4
9 -3 8 -0.4284 5.14728 2
-9 -3 -8 13.2340 7.19654 9
9 -3 8 13.4311 10.9841 11
9 -3 8 7.07445 7.07629 6
-9 -3 -8 0.07659 7.71180 4
9 3 8 0.83288 5.04228 7
-9 3 -8 1.56051 6.90019 4
9 3 8 -11.341 5.28601 11
-9 3 -8 -3.5320 5.39568 5
6 -4 -8 -6.8263 5.55131 9
-6 -4 8 12.1020 7.78593 6
6 -4 -8 -3.9894 4.65089 3
6 4 -8 8.65829 5.34304 5
6 4 -8 3.60352 7.78358 4
-4 -4 8 2.81241 6.67909 2
4 -4 -8 -3.6910 5.45628 9
-4 -4 8 15.3712 6.86205 6
4 -4 -8 0.13034 4.44418 3
4 4 -8 -1.0408 4.90260 5
-4 4 8 -13.259 4.74695 7
4 4 -8 6.04015 7.40324 4
-2 -4 8 6.36206 6.90404 6
2 -4 -8 10.3748 4.93221 3
2 -4 -8 2.04795 6.33050 9
-2 -4 8 5.56742 6.37686 2
2 4 -8 6.60685 5.26491 5
-2 4 8 13.9907 5.47110 7
2 4 -8 6.53401 7.58324 4
0 -4 -8 -7.6891 6.11649 9
0 -4 8 2.73923 6.63865 2
0 -4 -8 -2.1855 4.69691 3
0 -4 8 -1.4259 6.65228 6
0 4 8 0.80786 5.32857 7
0 4 -8 0.34382 5.27868 5
0 4 -8 -0.2197 6.88683 4
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7394
_exptl_absorpt_correction_T_min 0.6767
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71073 32.046 7.240 6.093 90.003 93.662 89.992
)
;
_shelx_hkl_checksum 96641
_shelx_res_file
;
TITL MonoclinicC_9_a.res in Cc
M9.res
created by SHELXL-2019/3 at 11:45:46 on 03-Oct-2026
REM Old TITL MonoclinicC_9 in Cc
REM SHELXT solution in Cc: R1 0.136, Rweak 0.026, Alpha 0.002
REM 0.328 for 121 systematic absences, Orientation as input
REM Flack x = 0.018 ( 0.031 ) from 990 Parsons' quotients
REM Formula found by SHELXT: C16 Cl O2 S
CELL 0.71073 32.0544 7.2423 6.0942 90 93.607 90
ZERR 16 0.0028 0.0007 0.0005 0 0.003 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H CL N O S
UNIT 16 16 16 16 16 16
L.S. 10
PLAN 20
TEMP 27.85
CONF
BOND $H
HTAB
ACTA
LIST 4
FMAP 2
MORE -1
REM
REM
REM
WGHT 0.048200 0.472800
FVAR 0.31528
S1 6 0.520156 0.700637 0.833273 11.00000 0.05626 0.08285 =
0.04027 0.01134 0.00168 -0.00308
CL1 3 0.285975 0.771079 0.175867 11.00000 0.04600 0.10717 =
0.09541 0.00409 -0.00640 -0.00221
C4 1 0.578641 0.750220 0.517335 11.00000 0.04497 0.03104 =
0.03786 -0.00164 -0.00204 -0.00134
C1 1 0.462768 0.742484 0.561306 11.00000 0.04672 0.03453 =
0.03924 0.00204 0.00632 0.00262
N1 4 0.470155 0.706383 0.774178 11.00000 0.06462 0.06842 =
0.04540 0.00837 0.01289 -0.00457
C7 1 0.661823 0.748150 0.401513 11.00000 0.04106 0.04182 =
0.04673 -0.00480 0.00051 -0.00555
C8 1 0.650762 0.666015 0.598529 11.00000 0.05092 0.04606 =
0.04791 0.00322 -0.00845 0.00550
AFIX 43
H8 2 0.671192 0.610591 0.691597 11.00000 -1.20000
AFIX 0
C5 1 0.589997 0.832312 0.325714 11.00000 0.04578 0.04411 =
0.03925 0.00499 -0.00501 -0.00059
AFIX 43
H5 2 0.569576 0.889094 0.233849 11.00000 -1.20000
AFIX 0
C3 1 0.535051 0.746647 0.574142 11.00000 0.04531 0.03249 =
0.04064 0.00166 0.00316 -0.00212
C9 1 0.610061 0.667250 0.653987 11.00000 0.05507 0.04532 =
0.03818 0.00359 -0.00049 0.00008
AFIX 43
H9 2 0.603131 0.612082 0.784607 11.00000 -1.20000
AFIX 0
C11 1 0.419607 0.748234 0.463771 11.00000 0.04650 0.03604 =
0.04476 -0.00226 0.00690 0.00002
C16 1 0.409830 0.819469 0.257240 11.00000 0.04348 0.05573 =
0.04908 0.00486 0.00941 -0.00286
AFIX 43
H16 2 0.431213 0.862731 0.174619 11.00000 -1.20000
AFIX 0
C6 1 0.631324 0.832377 0.266122 11.00000 0.04246 0.04992 =
0.04125 0.00639 0.00132 -0.00629
AFIX 43
H6 2 0.638274 0.888710 0.136228 11.00000 -1.20000
AFIX 0
C14 1 0.337495 0.761208 0.290598 11.00000 0.03743 0.04920 =
0.06399 -0.00329 -0.00041 0.00152
C15 1 0.368677 0.828291 0.169082 11.00000 0.05387 0.05944 =
0.05008 0.00565 -0.00245 -0.00066
AFIX 43
H15 2 0.362514 0.878733 0.030485 11.00000 -1.20000
AFIX 0
C2 1 0.499077 0.768900 0.444407 11.00000 0.04762 0.04279 =
0.03526 -0.00011 0.00596 0.00125
AFIX 43
H2 2 0.498508 0.798179 0.295664 11.00000 -1.20000
AFIX 0
C12 1 0.386732 0.680880 0.581893 11.00000 0.04909 0.05976 =
0.04887 0.00561 0.01043 -0.00062
AFIX 43
H12 2 0.392495 0.630994 0.721126 11.00000 -1.20000
AFIX 0
C13 1 0.345751 0.687318 0.494770 11.00000 0.04312 0.06265 =
0.07104 0.00938 0.01240 -0.00565
AFIX 43
H13 2 0.324164 0.641881 0.574405 11.00000 -1.20000
AFIX 0
C10 1 0.716108 0.811121 0.169400 11.00000 0.04144 0.12999 =
0.08389 0.00628 0.01327 -0.01172
AFIX 137
H10A 2 0.699173 0.763190 0.046890 11.00000 -1.50000
H10B 2 0.744828 0.779184 0.153505 11.00000 -1.50000
H10C 2 0.713348 0.943035 0.173878 11.00000 -1.50000
AFIX 0
O1 5 0.703126 0.736242 0.362076 11.00000 0.04160 0.08063 =
0.06824 0.00217 0.00124 0.00244
HKLF 4
REM MonoclinicC_9_a.res in Cc
REM wR2 = 0.1211, GooF = S = 1.005, Restrained GooF = 1.005 for all data
REM R1 = 0.0480 for 2555 Fo > 4sig(Fo) and 0.1081 for all 4342 data
REM 182 parameters refined using 2 restraints
END
WGHT 0.0436 0.5369
REM Instructions for potential hydrogen bonds
EQIV $1 x, y, z-1
HTAB C2 S1_$1
REM Highest difference peak 0.209, deepest hole -0.246, 1-sigma level 0.043
Q1 1 0.4901 0.6879 0.8362 11.00000 0.05 0.21
Q2 1 0.4398 0.7391 0.5050 11.00000 0.05 0.16
Q3 1 0.2913 0.9185 0.2381 11.00000 0.05 0.16
Q4 1 0.5207 0.6127 0.7402 11.00000 0.05 0.15
Q5 1 0.5809 0.8028 0.4274 11.00000 0.05 0.14
Q6 1 0.3414 0.8416 0.2556 11.00000 0.05 0.14
Q7 1 0.6600 0.7711 0.5058 11.00000 0.05 0.14
Q8 1 0.6888 0.7743 0.6470 11.00000 0.05 0.14
Q9 1 0.4272 0.9742 0.1638 11.00000 0.05 0.14
Q10 1 0.5940 0.4568 0.6296 11.00000 0.05 0.14
Q11 1 0.3703 0.5115 0.8127 11.00000 0.05 0.13
Q12 1 0.4681 0.7589 0.7699 11.00000 0.05 0.13
Q13 1 0.7430 0.8888 0.2036 11.00000 0.05 0.13
Q14 1 0.6482 0.7596 0.2667 11.00000 0.05 0.13
Q15 1 0.4127 0.8111 0.4844 11.00000 0.05 0.13
Q16 1 0.3987 0.5221 0.6708 11.00000 0.05 0.13
Q17 1 0.6830 0.5775 0.3941 11.00000 0.05 0.12
Q18 1 0.3604 0.9626 0.0600 11.00000 0.05 0.12
Q19 1 0.4689 0.6156 0.7316 11.00000 0.05 0.12
Q20 1 0.5536 0.8706 0.1674 11.00000 0.05 0.12
;
_shelx_res_checksum 22421
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.47015(14) 0.7064(5) 0.7742(6) 0.0591(11) Uani d 1 . .
S S1 0.52016(4) 0.70064(18) 0.83327(15) 0.0599(3) Uani d 1 . .
O O1 0.70313(10) 0.7362(5) 0.3621(6) 0.0636(9) Uani d 1 . .
Cl Cl1 0.28598(4) 0.7711(2) 0.1759(2) 0.0833(5) Uani d 1 . .
C C1 0.46277(13) 0.7425(5) 0.5613(7) 0.0400(9) Uani d 1 . .
C C2 0.49908(13) 0.7689(5) 0.4444(6) 0.0418(9) Uani d 1 . .
C C3 0.53505(13) 0.7466(5) 0.5741(6) 0.0395(8) Uani d 1 . .
C C4 0.57864(12) 0.7502(5) 0.5173(6) 0.0382(8) Uani d 1 . .
C C5 0.59000(12) 0.8323(6) 0.3257(6) 0.0434(9) Uani d 1 . .
C C6 0.63132(12) 0.8324(6) 0.2661(7) 0.0446(9) Uani d 1 . .
C C7 0.66182(13) 0.7482(6) 0.4015(7) 0.0433(9) Uani d 1 . .
C C8 0.65076(13) 0.6660(6) 0.5985(7) 0.0488(10) Uani d 1 . .
C C9 0.61006(13) 0.6673(6) 0.6540(6) 0.0463(10) Uani d 1 . .
C C10 0.71611(17) 0.8111(10) 0.1694(10) 0.0847(18) Uani d 1 . .
C C11 0.41961(14) 0.7482(5) 0.4638(7) 0.0423(9) Uani d 1 . .
C C12 0.38673(14) 0.6809(6) 0.5819(7) 0.0523(11) Uani d 1 . .
C C13 0.34575(14) 0.6873(6) 0.4948(8) 0.0586(12) Uani d 1 . .
C C14 0.33749(13) 0.7612(7) 0.2906(8) 0.0504(11) Uani d 1 . .
C C15 0.36868(13) 0.8283(7) 0.1691(7) 0.0547(11) Uani d 1 . .
C C16 0.40983(13) 0.8195(6) 0.2572(7) 0.0492(10) Uani d 1 . .
H H2 0.498508 0.798179 0.295664 0.050 Uiso calc 1 . .
H H5 0.569576 0.889094 0.233849 0.052 Uiso calc 1 . .
H H6 0.638274 0.888710 0.136228 0.054 Uiso calc 1 . .
H H8 0.671192 0.610591 0.691597 0.059 Uiso calc 1 . .
H H9 0.603131 0.612082 0.784607 0.056 Uiso calc 1 . .
H H10A 0.699173 0.763190 0.046890 0.127 Uiso calc 1 . .
H H10B 0.744828 0.779184 0.153505 0.127 Uiso calc 1 . .
H H10C 0.713348 0.943035 0.173878 0.127 Uiso calc 1 . .
H H12 0.392495 0.630994 0.721126 0.063 Uiso calc 1 . .
H H13 0.324164 0.641881 0.574405 0.070 Uiso calc 1 . .
H H15 0.362514 0.878733 0.030485 0.066 Uiso calc 1 . .
H H16 0.431213 0.862731 0.174619 0.059 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
N1 0.065(3) 0.068(3) 0.045(2) -0.0046(19) 0.0129(18) 0.0084(18)
S1 0.0563(7) 0.0828(8) 0.0403(5) -0.0031(7) 0.0017(4) 0.0113(6)
O1 0.0416(15) 0.081(2) 0.068(2) 0.0024(16) 0.0012(14) 0.0022(19)
Cl1 0.0460(7) 0.1072(12) 0.0954(11) -0.0022(7) -0.0064(6) 0.0041(9)
C1 0.047(2) 0.035(2) 0.039(2) 0.0026(16) 0.0063(16) 0.0020(15)
C2 0.048(2) 0.043(2) 0.0353(19) 0.0012(17) 0.0060(16) -0.0001(15)
C3 0.045(2) 0.032(2) 0.041(2) -0.0021(17) 0.0032(16) 0.0017(15)
C4 0.045(2) 0.031(2) 0.038(2) -0.0013(15) -0.0020(15) -0.0016(14)
C5 0.046(2) 0.044(2) 0.039(2) -0.0006(17) -0.0050(17) 0.0050(17)
C6 0.042(2) 0.050(2) 0.041(2) -0.0063(18) 0.0013(16) 0.0064(17)
C7 0.041(2) 0.042(2) 0.047(2) -0.0055(18) 0.0005(16) -0.0048(17)
C8 0.051(3) 0.046(3) 0.048(2) 0.0055(18) -0.0084(18) 0.0032(18)
C9 0.055(2) 0.045(2) 0.038(2) 0.0001(18) -0.0005(17) 0.0036(16)
C10 0.041(3) 0.130(5) 0.084(4) -0.012(3) 0.013(3) 0.006(4)
C11 0.046(2) 0.036(2) 0.045(2) 0.0000(17) 0.0069(17) -0.0023(17)
C12 0.049(3) 0.060(3) 0.049(2) -0.001(2) 0.0104(19) 0.006(2)
C13 0.043(2) 0.063(3) 0.071(3) -0.006(2) 0.012(2) 0.009(2)
C14 0.037(2) 0.049(3) 0.064(3) 0.0015(18) -0.0004(19) -0.003(2)
C15 0.054(3) 0.059(3) 0.050(3) -0.001(2) -0.002(2) 0.0057(19)
C16 0.043(2) 0.056(3) 0.049(2) -0.0029(19) 0.0094(18) 0.0049(19)
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
N1 S1 C3 . . 96.9(2) ?
C5 C4 C9 . . 118.0(4) ?
C5 C4 C3 . . 121.0(3) ?
C9 C4 C3 . . 120.9(4) ?
N1 C1 C2 . . 114.6(4) ?
N1 C1 C11 . . 120.3(4) ?
C2 C1 C11 . . 125.1(3) ?
C1 N1 S1 . . 109.5(3) ?
O1 C7 C6 . . 125.6(4) ?
O1 C7 C8 . . 115.1(4) ?
C6 C7 C8 . . 119.4(4) ?
C9 C8 C7 . . 120.3(4) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C4 C5 C6 . . 121.7(4) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C2 C3 C4 . . 130.2(4) ?
C2 C3 S1 . . 106.4(3) ?
C4 C3 S1 . . 123.3(3) ?
C8 C9 C4 . . 121.1(4) ?
C8 C9 H9 . . 119.4 ?
C4 C9 H9 . . 119.4 ?
C16 C11 C12 . . 117.7(4) ?
C16 C11 C1 . . 122.2(4) ?
C12 C11 C1 . . 120.1(4) ?
C11 C16 C15 . . 121.6(4) ?
C11 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C7 C6 C5 . . 119.5(4) ?
C7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C13 C14 C15 . . 121.7(4) ?
C13 C14 Cl1 . . 120.2(4) ?
C15 C14 Cl1 . . 118.1(4) ?
C14 C15 C16 . . 118.7(4) ?
C14 C15 H15 . . 120.6 ?
C16 C15 H15 . . 120.6 ?
C3 C2 C1 . . 112.6(3) ?
C3 C2 H2 . . 123.7 ?
C1 C2 H2 . . 123.7 ?
C13 C12 C11 . . 121.1(4) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C14 C13 C12 . . 119.1(4) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
O1 C10 H10A . . 109.5 ?
O1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C7 O1 C10 . . 118.2(4) ?
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
S1 N1 . 1.621(5) ?
S1 C3 . 1.711(4) ?
Cl1 C14 . 1.754(4) ?
C4 C5 . 1.380(5) ?
C4 C9 . 1.401(5) ?
C4 C3 . 1.461(5) ?
C1 N1 . 1.330(5) ?
C1 C2 . 1.415(6) ?
C1 C11 . 1.472(6) ?
C7 O1 . 1.363(5) ?
C7 C6 . 1.381(6) ?
C7 C8 . 1.405(6) ?
C8 C9 . 1.368(6) ?
C8 H8 . 0.9300 ?
C5 C6 . 1.395(5) ?
C5 H5 . 0.9300 ?
C3 C2 . 1.366(5) ?
C9 H9 . 0.9300 ?
C11 C16 . 1.378(6) ?
C11 C12 . 1.401(6) ?
C16 C15 . 1.394(6) ?
C16 H16 . 0.9300 ?
C6 H6 . 0.9300 ?
C14 C13 . 1.365(7) ?
C14 C15 . 1.370(6) ?
C15 H15 . 0.9300 ?
C2 H2 . 0.9300 ?
C12 C13 . 1.386(6) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C10 O1 . 1.381(6) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
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
C9 H9 S1 . 0.93 2.77 3.155(4) 106 yes
C12 H12 N1 . 0.93 2.55 2.857(6) 100 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
C2 C1 N1 S1 . . . . -0.9(5) ?
C11 C1 N1 S1 . . . . 177.7(3) ?
C3 S1 N1 C1 . . . . 0.0(3) ?
O1 C7 C8 C9 . . . . -179.1(4) ?
C6 C7 C8 C9 . . . . 0.9(6) ?
C9 C4 C5 C6 . . . . 0.6(6) ?
C3 C4 C5 C6 . . . . -178.2(4) ?
C5 C4 C3 C2 . . . . 19.7(6) ?
C9 C4 C3 C2 . . . . -159.1(4) ?
C5 C4 C3 S1 . . . . -163.3(3) ?
C9 C4 C3 S1 . . . . 17.9(5) ?
N1 S1 C3 C2 . . . . 1.0(3) ?
N1 S1 C3 C4 . . . . -176.6(3) ?
C7 C8 C9 C4 . . . . -0.2(6) ?
C5 C4 C9 C8 . . . . -0.6(6) ?
C3 C4 C9 C8 . . . . 178.3(4) ?
N1 C1 C11 C16 . . . . 167.0(4) ?
C2 C1 C11 C16 . . . . -14.5(6) ?
N1 C1 C11 C12 . . . . -12.6(6) ?
C2 C1 C11 C12 . . . . 165.9(4) ?
C12 C11 C16 C15 . . . . 1.3(6) ?
C1 C11 C16 C15 . . . . -178.4(4) ?
O1 C7 C6 C5 . . . . 179.2(4) ?
C8 C7 C6 C5 . . . . -0.9(6) ?
C4 C5 C6 C7 . . . . 0.1(6) ?
C13 C14 C15 C16 . . . . 0.3(7) ?
Cl1 C14 C15 C16 . . . . -179.3(4) ?
C11 C16 C15 C14 . . . . -1.1(7) ?
C4 C3 C2 C1 . . . . 175.8(4) ?
S1 C3 C2 C1 . . . . -1.6(4) ?
N1 C1 C2 C3 . . . . 1.7(5) ?
C11 C1 C2 C3 . . . . -176.8(4) ?
C16 C11 C12 C13 . . . . -0.6(6) ?
C1 C11 C12 C13 . . . . 179.0(4) ?
C15 C14 C13 C12 . . . . 0.3(8) ?
Cl1 C14 C13 C12 . . . . 179.9(4) ?
C11 C12 C13 C14 . . . . -0.2(7) ?
C6 C7 O1 C10 . . . . -1.2(6) ?
C8 C7 O1 C10 . . . . 178.9(5) ?