#------------------------------------------------------------------------------
#$Date: 2023-04-29 03:48:56 +0200 (Sat, 29 Apr 2023) $
#$Revision: 282921 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022758.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_2022758
loop_
_publ_author_name
'Geetha, Doreswamy'
'Anil Kumar, Haleyur G.'
'Mohan Kumar, Thaluru M.'
'Srinivasa, Gejjalagere R.'
'Basavaraju, Yeriyur B.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
N-(4-fluorophenyl)-N-isopropyl-2-(methylsulfonyl)acetamide
;
_journal_coeditor_code HB8062
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 512
_journal_page_last 515
_journal_paper_doi 10.1107/S2056989023003675
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C12 H16 F N O3 S'
_chemical_formula_moiety 'C12 H16 F N O3 S'
_chemical_formula_sum 'C12 H16 F N O3 S'
_chemical_formula_weight 273.32
_chemical_name_common
;
N-(4-Fluorophenyl)-N-isopropyl-2-(methylsulfonyl)acetamide
;
_chemical_name_systematic
;
N-(4-Fluorophenyl)-2-(methylsulfonyl)-N-(propan-2-yl)acetamide
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method 'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha 90
_cell_angle_beta 100.4570(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.9530(3)
_cell_length_b 8.7657(2)
_cell_length_c 11.7723(3)
_cell_measurement_reflns_used 9889
_cell_measurement_temperature 90.0(2)
_cell_measurement_theta_max 27.49
_cell_measurement_theta_min 2.82
_cell_volume 1314.45(5)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and
CrystalExplorer (Spackman et al., 2021)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker D8 Venture dual source'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0304
_diffrn_reflns_av_unetI/netI 0.0184
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 22801
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.496
_diffrn_reflns_theta_min 2.821
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 0.258
_exptl_absorpt_correction_T_max 0.971
_exptl_absorpt_correction_T_min 0.833
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.381
_exptl_crystal_description 'rounded plate'
_exptl_crystal_F_000 576
_exptl_crystal_size_max 0.320
_exptl_crystal_size_mid 0.310
_exptl_crystal_size_min 0.090
_refine_diff_density_max 0.363
_refine_diff_density_min -0.374
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 166
_refine_ls_number_reflns 3010
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.054
_refine_ls_R_factor_all 0.0373
_refine_ls_R_factor_gt 0.0310
_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^)+(0.0327P)^2^+0.7883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0746
_refine_ls_wR_factor_ref 0.0785
_reflns_number_gt 2678
_reflns_number_total 3010
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8062sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2022758
_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 0.922
_shelx_estimated_absorpt_t_max 0.977
_shelx_hkl_file
;
2 0 0 8.77867 1.48938 2
-2 0 0 8.81403 1.54698 2
-2 0 0 10.0308 1.97440 3
-2 0 0 8.58755 1.70284 6
2 0 0 14.0024 2.15361 6
-3 0 0 0.38306 1.47770 3
3 0 0 0.52783 1.09023 2
3 0 0 2.37157 1.57824 6
-3 0 0 -1.6206 1.16334 6
-3 0 0 0.47475 0.85036 2
-4 0 0 267.713 8.80999 2
4 0 0 273.271 10.0250 6
-4 0 0 258.608 10.4684 3
-4 0 0 286.055 9.95603 6
4 0 0 268.103 8.60357 2
-5 0 0 -1.1255 1.72303 6
-5 0 0 -0.0045 1.29071 2
5 0 0 0.94786 2.05600 6
-5 0 0 -1.5834 1.92179 3
5 0 0 0.04338 1.17793 2
-6 0 0 2054.70 37.4070 6
6 0 0 2087.61 38.6702 6
-6 0 0 2024.43 39.9004 3
6 0 0 2077.71 35.0383 2
7 0 0 0.39700 2.18738 6
-7 0 0 3.55969 3.12702 3
7 0 0 -1.6312 1.55449 2
-7 0 0 -1.1587 2.38277 6
-7 0 0 -1.7409 1.92601 2
-8 0 0 563.150 18.5283 2
8 0 0 581.068 20.8624 6
8 0 0 565.289 17.8068 2
-8 0 0 580.185 21.8559 3
-8 0 0 557.140 19.7406 6
9 0 0 7.90188 3.76202 6
-9 0 0 6.01721 3.87132 6
9 0 0 3.00815 2.89837 2
-9 0 0 -0.0239 2.27305 2
10 0 0 21.2758 4.80697 2
-10 0 0 21.4557 5.58781 2
-10 0 0 20.1472 6.38008 6
-10 0 0 22.7799 6.18792 3
10 0 0 24.8462 6.51001 6
11 0 0 -4.8804 4.09938 6
-11 0 0 5.17887 3.91350 3
-11 0 0 -1.4673 3.30010 2
11 0 0 -0.2057 3.31102 2
12 0 0 527.330 21.4220 2
12 0 0 557.071 26.1954 6
13 0 0 -0.6385 4.36092 6
-13 0 0 -7.7683 5.49309 3
-14 0 0 339.062 22.2351 5
-14 0 0 344.306 22.3744 3
-15 0 0 -4.3722 8.28657 5
15 0 0 8.32448 7.97032 6
15 0 0 -0.2516 5.04087 2
-15 0 0 -7.5462 7.20594 3
0 -1 0 -0.0880 0.47130 6
0 -1 0 0.29115 0.63541 6
0 -1 0 0.37417 0.52349 5
0 -1 0 1.16349 0.48794 4
0 1 0 -0.0738 0.50550 6
0 1 0 0.59461 0.44523 4
0 1 0 0.31267 0.55630 6
0 1 0 0.17326 0.46152 5
-1 -1 0 366.602 7.77401 4
-1 -1 0 372.969 8.36575 5
1 -1 0 374.107 8.01501 6
-1 -1 0 388.170 8.17141 6
-1 -1 0 378.663 7.23529 3
1 -1 0 373.838 8.48012 2
1 -1 0 372.520 7.65172 5
-1 1 0 368.131 7.52670 5
1 1 0 374.156 8.34416 5
-1 1 0 368.528 8.40789 2
1 1 0 372.219 8.09778 6
-1 1 0 379.315 8.03103 6
1 1 0 372.712 7.68617 4
1 1 0 385.086 7.16335 3
-2 -1 0 610.724 11.4212 2
-2 -1 0 605.215 11.2208 3
2 -1 0 608.857 12.6066 2
2 -1 0 620.728 12.6339 6
-2 -1 0 609.748 12.9341 5
-2 -1 0 598.323 12.2733 6
2 1 0 596.770 11.3075 3
-2 1 0 599.793 12.3665 6
-2 1 0 622.833 12.7667 2
-2 1 0 599.256 11.9884 5
2 1 0 609.333 12.5265 6
3 -1 0 811.500 17.0224 6
-3 -1 0 826.032 15.2055 2
-3 -1 0 840.102 16.9463 6
-3 -1 0 807.150 15.7543 3
3 -1 0 814.722 16.5555 2
-3 1 0 846.456 17.0795 2
-3 1 0 801.459 16.6358 6
3 1 0 847.430 16.5246 3
3 1 0 834.524 15.5409 2
3 1 0 823.758 17.0241 6
-4 -1 0 2648.49 37.5549 2
4 -1 0 2696.51 39.8158 2
4 -1 0 2607.25 40.6838 6
-4 -1 0 2609.95 39.2446 3
-4 -1 0 2606.04 40.0446 6
4 1 0 2681.30 40.8591 6
4 1 0 2567.89 40.3637 3
4 1 0 2614.01 37.8428 2
-4 1 0 2665.88 40.3218 6
-4 1 0 2643.23 39.8668 2
5 -1 0 2139.05 35.4656 2
-5 -1 0 2136.16 33.7323 2
-5 -1 0 2115.02 36.3264 6
-5 -1 0 2099.27 35.8838 3
5 -1 0 2169.00 37.5423 6
-5 1 0 2123.73 35.8501 2
5 1 0 2111.06 37.0980 6
5 1 0 2124.90 33.9409 2
-5 1 0 2045.87 40.7761 3
5 1 0 2046.83 37.2852 3
-5 1 0 2120.63 36.4527 6
6 -1 0 5725.25 79.5873 6
-6 -1 0 5493.68 77.5263 6
-6 -1 0 5740.84 78.1332 3
-6 1 0 5619.91 76.8309 2
6 1 0 5524.88 78.9317 6
-6 1 0 5077.28 90.3509 3
6 1 0 5596.53 74.2497 2
-7 -1 0 2.83562 2.71105 3
7 -1 0 0.73376 2.72952 6
-7 -1 0 3.39858 2.80633 6
7 -1 0 2.29991 2.55773 2
-7 -1 0 3.65662 2.43289 2
7 1 0 -0.3142 2.16570 2
-7 1 0 1.13845 3.18637 3
-7 1 0 7.10878 2.98895 2
-7 1 0 8.56485 3.45285 6
7 1 0 4.19355 2.72165 6
-8 -1 0 27.9554 5.63252 6
-8 -1 0 32.1829 5.28640 2
-8 -1 0 29.9176 6.14435 3
8 -1 0 26.9927 4.90935 2
8 -1 0 38.7259 6.83048 6
-8 1 0 29.4983 6.81932 3
-8 1 0 32.9231 5.79793 2
8 1 0 38.2138 6.10944 6
-8 1 0 26.8095 5.48002 6
8 1 0 36.6341 4.89268 2
-9 -1 0 105.052 9.86047 6
-9 -1 0 107.698 8.14900 2
9 -1 0 108.222 8.48973 2
9 -1 0 105.344 9.73398 6
-9 -1 0 99.0530 9.22098 3
-9 1 0 106.151 9.19192 2
-9 1 0 93.4480 9.56320 6
-9 1 0 105.241 10.9913 3
9 1 0 103.709 8.05069 2
9 1 0 98.9157 9.56445 6
-10 -1 0 44.6515 7.87194 6
10 -1 0 41.4062 6.57088 2
-10 -1 0 40.7959 6.71143 2
10 -1 0 62.1192 8.34598 6
-10 -1 0 49.4931 7.53236 3
-10 1 0 43.7556 7.64986 6
10 1 0 47.4950 8.32596 6
10 1 0 53.6754 7.06640 2
-10 1 0 50.6297 8.64072 3
-11 -1 0 77.0457 9.81040 3
11 -1 0 78.1994 10.5862 6
11 -1 0 58.8024 8.16452 2
-11 -1 0 74.2791 8.53667 2
-11 1 0 79.5702 11.6889 3
11 1 0 75.5141 8.12613 2
-11 1 0 60.4378 9.32233 2
11 1 0 77.7430 10.6212 6
12 -1 0 331.417 17.1863 2
-12 -1 0 354.414 21.3157 5
12 -1 0 300.218 19.4442 6
-12 -1 0 341.740 19.7108 3
12 1 0 346.279 20.7153 6
12 1 0 340.828 17.2958 2
-12 1 0 331.171 21.3584 3
-13 -1 0 5.23719 5.84319 3
13 -1 0 6.98697 6.19150 6
-13 -1 0 9.22429 5.94201 5
13 -1 0 6.02458 4.21226 2
-13 1 0 5.18498 4.91607 3
13 1 0 3.25699 4.98148 2
13 1 0 10.6199 6.03877 6
14 -1 0 62.9002 11.3705 6
-14 -1 0 77.7588 13.1695 5
14 -1 0 62.3492 9.43475 2
-14 -1 0 71.1384 10.9326 3
14 1 0 70.4971 10.4679 2
-14 1 0 72.7844 12.9984 3
14 1 0 63.5809 12.1149 6
1 -2 0 1804.37 28.8811 2
1 -2 0 1798.33 27.6373 6
-1 -2 0 1829.44 27.7907 6
-1 -2 0 1763.91 28.1184 5
-1 -2 0 1777.93 27.5783 6
-1 -2 0 1795.94 25.3064 4
1 -2 0 1801.55 28.3560 6
1 2 0 1869.34 27.7943 6
-1 2 0 1757.61 27.3564 6
1 2 0 1827.01 28.4334 5
1 2 0 1783.65 24.8073 4
1 2 0 1783.26 27.9494 6
-1 2 0 1818.52 26.8454 5
-2 -2 0 352.746 10.2842 6
2 -2 0 362.134 11.1670 2
2 -2 0 334.157 9.57856 5
-2 -2 0 349.321 10.3805 6
2 -2 0 342.778 10.4382 6
-2 -2 0 342.473 10.8765 5
2 2 0 339.296 10.7624 5
-2 2 0 344.396 11.0323 2
-2 2 0 357.955 10.4845 6
-2 2 0 357.075 9.76315 5
2 2 0 345.860 9.60134 4
2 2 0 356.689 8.93219 3
2 2 0 344.963 10.3869 6
-3 -2 0 2877.74 43.8016 5
3 -2 0 2843.32 42.4350 6
-3 -2 0 2839.12 40.3195 2
3 -2 0 2868.34 43.2999 2
-3 -2 0 2798.84 42.0413 6
-3 2 0 2880.28 41.1894 5
-3 2 0 2847.55 43.4916 2
3 2 0 2919.43 42.9637 6
-3 2 0 2755.89 41.7460 6
3 2 0 2854.27 43.4500 5
3 2 0 2800.39 42.9897 4
-4 -2 0 1032.96 20.2808 2
-4 -2 0 1014.14 23.4345 5
-4 -2 0 996.061 19.8442 3
4 -2 0 999.880 22.2468 2
4 -2 0 1017.12 22.5350 6
-4 2 0 1040.82 21.6268 5
-4 2 0 1016.85 22.7890 2
4 2 0 1004.60 22.3893 6
4 2 0 993.740 20.2723 3
-5 -2 0 86.0206 5.83586 3
-5 -2 0 80.5498 6.56717 6
-5 -2 0 76.7663 7.34443 5
5 -2 0 84.7274 7.97396 6
5 -2 0 88.5723 6.79144 2
-5 -2 0 82.2004 5.42367 2
-5 2 0 90.6990 6.57245 5
-5 2 0 72.9700 6.63859 6
5 2 0 90.6161 6.37926 3
-5 2 0 91.2889 6.84547 2
5 2 0 86.1630 7.72252 6
6 -2 0 1130.89 27.4938 6
-6 -2 0 1106.03 23.5956 2
-6 -2 0 1138.28 28.1631 5
-6 -2 0 1102.44 26.4317 6
-6 -2 0 1164.46 25.1645 3
-6 2 0 1139.82 27.0923 2
-6 2 0 1137.90 26.7855 6
6 2 0 1124.68 27.5316 6
7 -2 0 0.99187 3.13177 6
-7 -2 0 7.13685 3.05650 6
7 -2 0 3.63762 2.42520 2
-7 -2 0 3.78763 2.24468 3
-7 -2 0 2.86294 1.96514 2
-7 -2 0 5.55836 3.91255 5
-7 2 0 2.72907 2.86415 2
-7 2 0 5.87149 3.31546 6
-7 2 0 9.90372 4.89201 3
7 2 0 6.38897 3.47391 6
7 2 0 7.63462 3.64389 3
8 -2 0 2.31248 3.74713 6
-8 -2 0 -0.2995 2.76701 3
-8 -2 0 3.62426 2.29256 2
8 -2 0 5.31266 3.26362 2
-8 -2 0 10.8917 4.69031 5
-8 -2 0 4.37209 3.52625 6
-8 2 0 5.07006 3.55534 2
-8 2 0 -0.5248 4.44270 3
8 2 0 7.81983 3.43643 2
-8 2 0 5.48042 3.75570 6
8 2 0 5.48036 4.04153 6
9 -2 0 142.406 11.7511 6
-9 -2 0 159.810 12.5744 5
-9 -2 0 157.074 10.1676 2
-9 -2 0 158.907 11.3995 6
9 -2 0 149.872 10.4410 2
-9 -2 0 165.914 11.1819 3
9 2 0 185.829 11.2007 2
-9 2 0 158.765 14.3510 3
-9 2 0 137.782 11.2023 2
-9 2 0 149.173 11.0558 6
9 2 0 152.344 12.0670 6
10 -2 0 96.9738 8.77926 2
-10 -2 0 99.3445 9.75936 3
10 -2 0 96.3832 11.0806 6
-10 -2 0 96.6024 8.56143 2
-10 -2 0 79.7472 10.2614 5
-10 2 0 86.8528 9.49753 2
-10 2 0 103.790 12.5342 3
10 2 0 94.9411 10.8445 6
10 2 0 106.855 9.46679 2
11 -2 0 745.770 29.1722 6
-11 -2 0 772.016 27.2601 3
-11 -2 0 779.093 25.4688 2
11 -2 0 763.388 26.0861 2
11 2 0 769.992 29.4474 6
-12 -2 0 164.844 15.0183 5
12 -2 0 119.884 11.6429 2
12 -2 0 132.148 13.0665 6
-12 -2 0 140.714 12.9090 3
12 2 0 148.830 14.1527 6
-12 2 0 132.381 15.0064 3
-13 -2 0 10.8875 4.96374 3
13 -2 0 3.05834 5.09931 6
-13 -2 0 0.36379 5.53637 5
13 -2 0 5.21944 4.14234 2
13 2 0 4.33674 6.25593 6
-13 2 0 3.48047 6.18048 3
14 -2 0 272.157 17.6773 2
-14 -2 0 247.686 21.1886 5
-14 -2 0 255.723 18.4607 3
-14 2 0 304.407 23.5265 3
0 -3 0 2.84365 1.31969 4
0 -3 0 -0.9470 1.61079 6
0 -3 0 -1.2738 1.34995 6
0 -3 0 0.34719 1.38808 5
0 3 0 0.05056 1.49413 6
0 3 0 0.44108 1.18934 4
0 3 0 -0.2509 1.73676 5
0 3 0 0.49528 2.29689 6
1 -3 0 1936.00 30.1082 4
-1 -3 0 1929.22 28.5592 4
-1 -3 0 1896.32 32.1384 6
1 -3 0 1966.18 33.3284 6
1 -3 0 1915.69 31.4493 5
-1 -3 0 1955.23 32.9960 5
1 -3 0 1924.01 32.3007 6
1 -3 0 1997.30 34.3675 2
-1 -3 0 1893.66 32.3340 6
1 3 0 1921.64 28.3843 4
1 3 0 1888.78 32.7090 6
-1 3 0 1920.93 31.4036 5
-1 3 0 1900.56 32.0429 6
1 3 0 1949.71 32.3029 6
1 3 0 1919.41 32.9266 5
2 -3 0 1.93723 2.16505 6
2 -3 0 1.94567 2.12819 2
-2 -3 0 -0.6068 1.23814 6
2 -3 0 0.99518 1.59666 5
-2 -3 0 1.57981 2.14687 5
-2 -3 0 0.45773 1.89591 6
-2 -3 0 0.75538 1.27464 4
-2 3 0 3.40383 2.20934 6
-2 3 0 -2.4868 1.17281 5
2 3 0 0.66209 1.28360 3
2 3 0 -0.4411 2.28844 5
2 3 0 0.46297 1.07400 4
2 3 0 -0.7475 1.69458 6
3 -3 0 1369.26 26.2541 5
-3 -3 0 1344.22 28.5084 5
-3 -3 0 1356.50 27.2469 6
3 -3 0 1353.20 28.4599 2
-3 -3 0 1361.69 27.1987 6
3 -3 0 1381.99 27.5297 6
-3 3 0 1354.50 28.9963 2
3 3 0 1386.96 28.6425 5
-3 3 0 1371.86 27.3493 6
3 3 0 1378.61 27.8949 6
3 3 0 1361.13 25.5482 4
3 3 0 1365.57 24.1397 3
-3 3 0 1362.14 25.8163 5
-4 -3 0 1529.73 30.4204 6
4 -3 0 1508.76 30.9845 6
-4 -3 0 1491.63 32.3285 5
4 -3 0 1474.12 31.3678 2
-4 -3 0 1613.03 28.1083 3
4 3 0 1504.48 30.2862 4
-4 3 0 1486.59 31.7433 2
4 3 0 1506.95 27.1041 3
-4 3 0 1566.30 29.2268 5
4 3 0 1544.57 31.9324 5
4 3 0 1511.19 31.2494 6
-4 3 0 1522.34 30.2932 6
-5 -3 0 0.19816 1.62996 2
5 -3 0 4.63799 2.97115 2
-5 -3 0 5.23004 3.20491 5
-5 -3 0 2.34996 2.43960 6
-5 -3 0 6.65642 2.33683 3
5 -3 0 1.62801 2.18564 6
-5 3 0 1.86944 2.25608 5
5 3 0 8.43647 2.87456 4
5 3 0 3.61905 2.78115 6
-5 3 0 5.56771 2.95053 2
-5 3 0 1.88113 2.30264 6
5 3 0 5.70501 2.31288 3
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2 -6 -14 10.0058 6.55795 5
-2 -6 14 9.40799 5.74348 6
-2 6 14 9.70539 6.49936 6
-1 -6 14 66.5091 11.0829 6
1 -6 -14 69.6692 8.56713 2
1 -6 -14 81.9657 13.0151 5
1 6 -14 64.7239 8.25462 3
-1 6 14 86.1609 11.9618 6
0 -6 -14 10.8000 4.74892 2
0 -6 -14 10.2478 7.21684 5
0 -6 14 15.8737 7.06987 6
0 6 14 18.3910 7.10467 6
0 6 -14 20.0887 6.14988 3
9 0 -15 10.9383 6.10986 2
9 0 -15 0.98097 5.01984 4
8 0 -15 169.433 16.4746 4
7 0 -15 7.82047 6.31059 4
-7 0 15 1.30527 6.67353 6
-7 0 15 8.56404 6.30763 3
-6 0 15 2.24461 5.79001 6
6 0 -15 -7.2178 5.10156 4
-5 0 15 -5.7625 4.41409 6
5 0 -15 -1.2288 5.13604 4
4 0 -15 609.001 28.4234 4
-3 0 15 -1.8881 2.45538 6
-3 0 15 -3.0075 4.54844 5
3 0 -15 -2.1339 4.57117 4
2 0 -15 186.244 15.8695 4
-2 0 15 183.755 12.1214 5
-2 0 15 204.510 13.4375 2
-1 0 15 0.75801 5.23724 2
-1 0 15 6.45845 4.16084 5
0 0 15 1.33518 4.41273 2
0 0 15 -0.7068 3.38548 5
1 0 15 0.54106 2.94920 2
-2 0 -15 604.506 29.3104 3
3 0 15 -2.2857 3.24672 6
-3 0 -15 -6.1951 5.63964 3
4 0 15 250.942 11.9510 6
9 -1 -15 0.76276 5.05496 4
9 -1 -15 -3.6343 5.20960 2
9 1 -15 -8.0037 7.44310 4
8 -1 -15 1.30883 6.32492 4
8 -1 -15 2.75508 5.74137 2
8 1 -15 3.45870 6.35243 4
-7 -1 15 29.4440 7.95844 6
-7 -1 15 32.4469 7.08033 3
7 -1 -15 63.9006 10.4037 4
7 -1 -15 33.1173 7.73671 2
7 1 -15 44.6413 10.0130 4
-7 1 15 42.5837 9.12275 6
-6 -1 15 97.2561 10.7715 6
6 -1 -15 129.076 13.2067 4
-6 1 15 109.688 11.2831 6
6 1 -15 88.1294 12.8595 4
5 -1 -15 93.9356 11.6494 4
-5 -1 15 56.0182 8.71520 6
-5 -1 15 74.0042 11.3554 3
-5 1 15 50.5221 9.22963 6
5 1 -15 100.348 12.9091 4
4 -1 -15 17.9661 6.35749 4
-4 -1 15 8.32419 5.91309 3
-4 -1 15 9.77593 5.72245 5
-4 -1 15 7.89943 4.37617 6
-4 1 15 5.58046 4.39248 6
4 1 -15 18.6893 7.24270 4
3 -1 -15 0.79488 4.68015 4
-3 -1 15 1.57558 4.67270 5
-3 -1 15 -1.9149 2.45849 6
-3 1 15 -6.1008 2.72943 6
3 1 -15 4.90555 5.04224 4
-3 1 15 -4.7511 5.92685 2
-2 -1 15 37.6177 6.13814 5
2 -1 -15 17.6491 6.51336 4
-2 -1 15 28.0496 3.73106 6
-2 -1 15 24.8742 6.59818 2
-2 1 15 28.2589 3.51570 6
2 1 -15 27.0554 8.14863 4
-2 1 15 33.4836 7.83902 5
-1 -1 15 15.8077 6.75857 2
-1 -1 15 25.3836 4.43955 5
-1 1 15 26.9073 5.81897 2
0 -1 15 178.183 7.66393 5
0 -1 15 202.004 11.2845 2
0 1 15 184.946 9.74928 2
0 1 15 184.566 12.3494 5
1 -1 15 412.612 14.4589 2
1 1 15 421.259 16.9280 5
-1 1 -15 437.035 24.0965 3
2 -1 15 324.983 9.29289 6
-2 1 -15 356.692 22.3674 3
2 1 15 295.352 14.3191 5
2 1 15 318.065 9.18616 6
-3 1 -15 11.6775 6.35503 3
4 -1 15 281.468 12.9209 6
-4 -1 -15 288.487 21.8220 3
-4 1 -15 261.607 23.5768 3
4 1 15 264.495 12.4862 6
8 -2 -15 371.734 22.4858 4
8 -2 -15 350.716 21.7245 2
7 -2 -15 199.861 16.7119 4
7 -2 -15 210.749 16.5646 2
7 2 -15 240.124 19.7477 4
6 -2 -15 7.75668 5.35596 2
6 -2 -15 5.05450 5.37901 4
-6 -2 15 -0.9783 5.61923 3
6 2 -15 14.0337 7.42283 4
-5 -2 15 -7.0520 5.78372 3
5 -2 -15 -0.6776 4.21777 4
5 -2 -15 2.90355 4.34326 2
-5 -2 15 13.2530 4.85053 6
-5 2 15 16.8141 5.07446 6
5 2 -15 2.16536 6.09953 4
4 -2 -15 65.6330 9.08972 2
-4 -2 15 74.4554 7.60037 6
4 -2 -15 82.1540 12.3779 4
-4 -2 15 108.795 12.9696 3
4 2 -15 46.6721 9.85281 4
-4 2 15 70.5611 8.23554 6
3 -2 -15 -3.1568 3.78488 4
-3 -2 15 1.77454 4.16422 5
-3 -2 15 8.01554 6.36545 3
-3 2 15 4.34397 6.00057 2
3 2 -15 -9.5003 3.82925 4
-2 -2 15 127.768 7.54117 6
-2 -2 15 117.329 7.84869 5
-2 2 15 156.684 8.31212 6
2 2 -15 121.626 14.9860 4
-2 2 15 107.982 13.3622 2
-2 2 15 132.899 7.32010 6
-1 -2 15 22.6410 3.97216 6
-1 -2 15 28.8635 4.28921 5
-1 -2 15 32.9710 7.05592 2
-1 -2 15 30.1133 3.92529 5
-1 2 15 32.7511 6.12358 2
-1 2 15 31.0842 4.41557 6
-1 2 15 31.9195 4.62317 6
0 -2 15 63.3987 10.4229 2
0 2 15 84.4466 5.55680 6
0 2 15 79.1358 10.1783 5
0 2 15 77.0245 5.53767 6
1 -2 15 69.0583 6.09027 6
1 -2 15 56.8009 8.07081 2
1 2 15 62.7484 5.59271 6
1 2 15 57.5855 10.2287 5
-1 2 -15 69.1870 10.9960 3
1 2 15 49.6050 5.51514 6
-2 2 -15 263.429 18.7654 3
2 2 15 229.991 11.4702 6
3 -2 15 1.03038 2.83482 2
3 -2 15 -1.1045 3.70740 6
3 2 15 -3.7181 4.08268 6
-3 2 -15 -0.2516 6.63512 3
8 -3 -15 278.661 19.3483 2
8 -3 -15 249.086 18.5229 4
8 3 -15 258.539 21.4556 4
7 -3 -15 100.951 12.9152 2
7 -3 -15 144.372 13.6460 4
7 3 -15 156.205 17.2067 4
6 -3 -15 326.544 19.2295 4
6 -3 -15 291.217 17.9605 2
-6 3 15 252.978 20.0730 6
-5 -3 15 171.734 14.1085 5
-5 -3 15 158.274 12.4049 3
5 -3 -15 197.114 14.2078 2
5 -3 -15 171.919 16.5203 4
5 3 -15 194.936 17.8971 4
-4 -3 15 108.400 11.9880 3
4 -3 -15 141.788 11.7519 2
-4 -3 15 143.216 11.3721 6
-4 -3 15 125.942 10.6688 5
4 -3 -15 120.071 12.3048 4
4 3 -15 130.978 15.9936 4
-4 3 15 130.269 11.1634 6
-3 -3 15 112.812 13.3186 3
-3 -3 15 108.257 9.02022 5
3 -3 -15 125.640 11.7630 4
-3 -3 15 129.983 10.0727 6
-3 -3 15 125.412 9.69337 5
3 -3 -15 145.406 11.2551 2
-3 3 15 106.713 9.75755 6
-3 3 15 127.819 16.1040 2
3 3 -15 107.312 13.9938 4
-2 -3 15 3.48045 3.38724 5
2 -3 -15 7.22997 4.12811 2
-2 -3 15 -7.6325 4.12834 6
-2 -3 15 7.75615 7.85769 3
-2 3 15 12.1531 6.97353 4
-2 3 15 -5.0527 4.15934 6
-2 3 15 6.43033 3.98886 6
2 3 -15 6.79491 5.90820 4
-1 -3 15 -2.8138 3.81696 6
-1 3 15 -6.4439 3.78490 6
-1 3 15 4.15887 3.58237 6
-1 3 15 -8.9895 4.32137 2
-1 3 15 -3.6115 6.05401 4
0 -3 15 112.170 11.5582 2
0 -3 15 114.201 8.95257 6
0 3 15 88.7460 13.0526 4
0 3 -15 109.788 11.9113 3
0 3 15 112.907 8.47160 6
1 -3 15 265.583 12.2725 6
-1 3 -15 239.655 17.3073 3
1 3 15 193.543 17.0966 4
1 3 15 251.636 12.1160 6
2 -3 15 134.518 9.63909 6
2 3 15 131.303 10.0208 6
-2 3 -15 134.460 13.2536 3
3 -3 15 55.8444 8.92031 2
3 -3 15 61.2338 8.39282 6
-3 3 -15 32.3616 9.78035 3
3 3 15 49.1122 8.88066 6
6 -4 -15 5.25859 5.28645 2
-6 -4 15 5.56551 6.73330 5
6 -4 -15 4.02555 5.09522 4
6 4 -15 -8.8616 5.48672 4
5 -4 -15 94.4379 11.4231 4
5 -4 -15 100.548 11.2111 2
-5 -4 15 98.6668 11.1619 5
5 4 -15 96.0073 14.7267 4
-4 -4 15 166.576 12.4314 5
4 -4 -15 189.157 13.7080 2
4 -4 -15 192.864 13.7240 4
3 -4 -15 205.482 13.3910 2
2 -4 -15 29.7281 6.09062 2
-2 -4 15 42.0106 4.15139 5
-2 4 15 56.9802 8.75197 6
1 -4 -15 157.727 10.0322 2
-1 -4 15 157.577 11.8715 6
1 4 -15 153.266 12.8390 3
-1 4 15 164.267 11.8062 6
0 -4 15 85.1273 9.63016 6
0 4 15 76.1945 9.02229 6
0 4 -15 86.1487 10.9799 3
1 -4 15 23.9727 5.95233 6
1 4 15 14.3733 5.66654 6
-1 4 -15 9.94683 6.19708 3
-4 -5 15 17.1482 5.94873 5
4 -5 -15 19.7699 6.08410 2
4 5 -15 20.3829 8.20487 4
3 -5 -15 158.672 13.5783 2
-3 -5 15 180.496 14.5458 6
3 5 -15 159.270 17.6618 4
2 -5 -15 33.2004 6.63879 2
1 -5 -15 5.77508 4.24926 2
-1 5 15 -2.4257 4.66310 6
1 5 -15 -2.4633 5.56287 3
7 0 -16 3.67675 6.38992 4
6 0 -16 98.5636 12.9143 4
5 0 -16 -4.5368 5.59308 4
4 0 -16 57.8685 11.2787 4
-3 0 16 2.03045 5.73097 5
3 0 -16 5.60203 6.11360 4
-2 0 16 -2.4163 6.27703 2
7 -1 -16 15.5188 6.06823 2
7 -1 -16 29.4771 7.49439 4
6 -1 -16 148.584 14.5189 4
6 1 -16 181.481 17.8859 4
5 -1 -16 11.3053 5.99049 4
5 1 -16 14.9206 7.22370 4
-4 -1 16 44.2652 9.17438 5
4 -1 -16 63.3550 10.9997 4
4 1 -16 62.2172 10.6595 4
3 -1 -16 77.8663 11.7817 4
3 1 -16 59.9896 11.8536 4
-2 1 16 28.4583 9.83058 2
-2 1 16 3.51432 7.43067 5
2 1 -16 15.4144 7.27061 4
6 -2 -16 4.07695 5.99851 4
6 -2 -16 8.12687 5.99375 2
5 -2 -16 98.0203 12.9557 4
5 -2 -16 105.694 11.2808 2
5 2 -16 95.4264 15.8830 4
4 -2 -16 33.9731 8.16826 4
4 2 -16 15.7550 8.16998 4
3 -2 -16 81.3009 11.4614 4
3 2 -16 77.2390 13.6428 4
2 2 -16 19.6688 8.14941 4
-1 2 16 11.8898 3.52409 6
0 2 16 152.672 7.69200 6
1 -2 16 78.6765 7.39427 6
-1 2 -16 79.8611 12.2058 3
1 2 16 86.5055 7.06647 6
5 -3 -16 -0.0626 6.11822 2
5 -3 -16 4.11979 5.56709 4
5 3 -16 1.16481 7.11528 4
4 -3 -16 202.850 14.3846 2
4 -3 -16 216.106 16.8349 4
-4 -3 16 227.769 13.6023 5
4 3 -16 240.575 20.9336 4
-3 -3 16 14.2762 4.82357 5
3 -3 -16 11.7252 5.30178 2
3 3 -16 13.1621 9.59595 4
-2 3 16 208.551 12.2488 6
-1 3 16 67.2534 8.01516 6
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 60947
_shelx_res_file
;
TITL m22297 : space group P21/c
m22297.res
created by SHELXL-2019/2 at 10:06:32 on 07-Apr-2023
CELL 0.71073 12.9530 8.7657 11.7723 90.000 100.457 90.000
ZERR 4 0.0003 0.0002 0.0003 0.000 0.001 0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H F N O S
UNIT 48 64 4 4 12 4
TEMP -183
SIZE 0.32 0.31 0.09
REM COLR colourless
REM FORM rounded plate
L.S. 10
BOND $H
ACTA
LIST 4
CONF
REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, -y+1, -z+1
HTAB C2 O3_$1
EQIV $2 -x+1, -y, -z+1
HTAB C3 O1_$2
REM HTAB C3 O1
EQIV $3 x, y-1, z
HTAB C5 F1_$3
EQIV $4 x, -y+1/2, z+1/2
HTAB C11 O1_$4
HTAB C12 O2_$4
HTAB
REM Some torsion angles:
RTAB tors C7 N1 C1 C2
RTAB tors N1 C1 C2 S1
RTAB tors C1 C2 S1 C3
RTAB tors C1 N1 C4 C5
RTAB tors C1 N1 C4 C6
REM Some non-bonding distances:
RTAB dist C7 O3_$1
RTAB dist C8 O3_$1
RTAB dist C9 O3_$1
RTAB dist C10 O3_$1
RTAB dist C11 O3_$1
RTAB dist C12 O3_$1
REM Flatness of N1:
MPLA 3 C1 C4 C7 N1
RTAB angl C1 N1 C4
RTAB angl C4 N1 C7
RTAB angl C7 N1 C1
RTAB chiv N1
REM Dihedral between fluorophenyl and acetamide groups:
MPLA C7 C8 C9 C10 C11 C12
MPLA N1 C1 O1 C2
REM Distance from ring to inversion-related sulphone O3:
MPLA 6 C7 C8 C9 C10 C11 C12 O3_$1
RTAB D2CG O3_$1 C7 C8 C9 C10 C11 C12
FMAP 2
PLAN 20
REM EXTI 0.002835 not valid
WGHT 0.032700 0.788300
FVAR 0.88098
S1 6 0.541448 0.293224 0.385705 11.00000 0.01361 0.01232 =
0.01522 -0.00046 0.00086 0.00096
F1 3 0.773075 0.839544 0.772625 11.00000 0.03120 0.01671 =
0.03084 -0.00723 0.00333 -0.00089
C1 1 0.700510 0.183493 0.547902 11.00000 0.01758 0.01647 =
0.01139 0.00062 0.00124 0.00281
N1 4 0.789574 0.264696 0.582327 11.00000 0.01583 0.01592 =
0.01789 -0.00224 0.00011 0.00331
O1 5 0.699782 0.047449 0.522170 11.00000 0.02238 0.01425 =
0.02022 -0.00200 0.00145 0.00334
C2 1 0.596914 0.269227 0.534983 11.00000 0.01638 0.01511 =
0.01416 -0.00179 0.00164 0.00124
AFIX 23
H2A 2 0.608749 0.370378 0.572495 11.00000 -1.20000
H2AB 2 0.547429 0.211700 0.573787 11.00000 -1.20000
AFIX 0
O2 5 0.624537 0.334861 0.325106 11.00000 0.02100 0.02168 =
0.02076 0.00486 0.00696 0.00134
O3 5 0.454307 0.396622 0.380235 11.00000 0.01698 0.01803 =
0.02367 -0.00181 -0.00065 0.00491
C3 1 0.491805 0.113576 0.337111 11.00000 0.02083 0.01553 =
0.02431 -0.00583 -0.00037 -0.00160
AFIX 137
H3A 2 0.459299 0.120203 0.255330 11.00000 -1.50000
H3B 2 0.439182 0.081074 0.382298 11.00000 -1.50000
H3C 2 0.549247 0.039248 0.346600 11.00000 -1.50000
AFIX 0
C9 1 0.790204 0.688483 0.611792 11.00000 0.01837 0.01764 =
0.02117 0.00431 0.00297 -0.00097
AFIX 43
H9 2 0.794529 0.777562 0.566931 11.00000 -1.20000
AFIX 0
C8 1 0.794251 0.544086 0.564078 11.00000 0.01943 0.02204 =
0.01519 0.00172 0.00377 0.00198
AFIX 43
H8 2 0.801145 0.533426 0.485496 11.00000 -1.20000
AFIX 0
C7 1 0.788197 0.415073 0.631500 11.00000 0.01244 0.01579 =
0.01705 -0.00166 0.00017 0.00037
C6 1 0.972082 0.284475 0.546648 11.00000 0.02270 0.04183 =
0.02584 0.00812 0.00927 0.00937
AFIX 137
H6A 2 1.036051 0.225348 0.545252 11.00000 -1.50000
H6B 2 0.988878 0.372611 0.597886 11.00000 -1.50000
H6C 2 0.943028 0.319875 0.468411 11.00000 -1.50000
AFIX 0
C5 1 0.932244 0.130346 0.713201 11.00000 0.01838 0.03452 =
0.03886 0.01945 0.00301 0.00434
AFIX 137
H5A 2 0.877506 0.070798 0.740427 11.00000 -1.50000
H5B 2 0.950692 0.218725 0.763798 11.00000 -1.50000
H5C 2 0.994531 0.066468 0.714444 11.00000 -1.50000
AFIX 0
C4 1 0.891950 0.184665 0.590651 11.00000 0.01550 0.02216 =
0.02576 -0.00359 0.00033 0.00516
AFIX 13
H4 2 0.880049 0.092462 0.539939 11.00000 -1.20000
AFIX 0
C10 1 0.779747 0.698947 0.725937 11.00000 0.01472 0.01580 =
0.02268 -0.00354 0.00102 -0.00069
C11 1 0.773539 0.573957 0.794695 11.00000 0.01480 0.02251 =
0.01475 -0.00256 0.00211 -0.00270
AFIX 43
H11 2 0.766284 0.585728 0.873082 11.00000 -1.20000
AFIX 0
C12 1 0.778135 0.429859 0.746734 11.00000 0.01400 0.01805 =
0.01604 0.00246 0.00099 -0.00206
AFIX 43
H12 2 0.774416 0.341486 0.792531 11.00000 -1.20000
REM #####
AFIX 0
HKLF 4 1 0 0 1 0 -1 0 1 0 0
REM m22297 : space group P21/c
REM wR2 = 0.0785, GooF = S = 1.054, Restrained GooF = 1.054 for all data
REM R1 = 0.0310 for 2678 Fo > 4sig(Fo) and 0.0373 for all 3010 data
REM 166 parameters refined using 0 restraints
END
WGHT 0.0327 0.7883
REM Instructions for potential hydrogen bonds
HTAB C2 O3_$1
HTAB C3 O1_$2
HTAB C3 O1
HTAB C5 F1_$3
HTAB C11 O1_$4
HTAB C12 O2_$4
REM Highest difference peak 0.363, deepest hole -0.374, 1-sigma level 0.047
Q1 1 0.5131 0.1975 0.3624 11.00000 0.05 0.36
Q2 1 0.6495 0.2285 0.5401 11.00000 0.05 0.32
Q3 1 0.5752 0.2809 0.4679 11.00000 0.05 0.32
Q4 1 0.7801 0.4246 0.6853 11.00000 0.05 0.27
Q5 1 0.7854 0.6332 0.7602 11.00000 0.05 0.27
Q6 1 0.7568 0.5043 0.7621 11.00000 0.05 0.26
Q7 1 0.8408 0.2272 0.5920 11.00000 0.05 0.25
Q8 1 0.8031 0.6939 0.6751 11.00000 0.05 0.25
Q9 1 0.7832 0.4815 0.6007 11.00000 0.05 0.24
Q10 1 0.9039 0.1527 0.6482 11.00000 0.05 0.23
Q11 1 0.7856 0.3440 0.6035 11.00000 0.05 0.21
Q12 1 0.7473 0.2189 0.5791 11.00000 0.05 0.21
Q13 1 0.7813 0.6111 0.5962 11.00000 0.05 0.21
Q14 1 0.5845 0.3712 0.5406 11.00000 0.05 0.21
Q15 1 0.9329 0.2222 0.5575 11.00000 0.05 0.18
Q16 1 0.7814 0.7501 0.7446 11.00000 0.05 0.17
Q17 1 0.6042 0.3490 0.3728 11.00000 0.05 0.16
Q18 1 0.4902 0.3611 0.3818 11.00000 0.05 0.16
Q19 1 0.5847 0.3215 0.3343 11.00000 0.05 0.15
Q20 1 0.4744 0.3439 0.4220 11.00000 0.05 0.15
;
_shelx_res_checksum 9832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.54145(2) 0.29322(3) 0.38570(3) 0.01394(9) Uani d 1 . .
F F1 0.77308(7) 0.83954(10) 0.77262(8) 0.0265(2) Uani d 1 . .
C C1 0.70051(10) 0.18349(15) 0.54790(11) 0.0153(3) Uani d 1 . .
N N1 0.78957(9) 0.26470(13) 0.58233(10) 0.0169(2) Uani d 1 . .
O O1 0.69978(7) 0.04745(11) 0.52217(8) 0.0193(2) Uani d 1 . .
C C2 0.59691(10) 0.26923(15) 0.53498(11) 0.0154(3) Uani d 1 . .
H H2A 0.608749 0.370378 0.572495 0.018 Uiso calc 1 . .
H H2AB 0.547429 0.211700 0.573787 0.018 Uiso calc 1 . .
O O2 0.62454(7) 0.33486(11) 0.32511(8) 0.0208(2) Uani d 1 . .
O O3 0.45431(7) 0.39662(11) 0.38023(8) 0.0201(2) Uani d 1 . .
C C3 0.49181(11) 0.11358(15) 0.33711(12) 0.0208(3) Uani d 1 . .
H H3A 0.459299 0.120203 0.255330 0.031 Uiso calc 1 . .
H H3B 0.439182 0.081074 0.382298 0.031 Uiso calc 1 . .
H H3C 0.549247 0.039248 0.346600 0.031 Uiso calc 1 . .
C C9 0.79020(10) 0.68848(16) 0.61179(12) 0.0191(3) Uani d 1 . .
H H9 0.794529 0.777562 0.566931 0.023 Uiso calc 1 . .
C C8 0.79425(10) 0.54409(16) 0.56408(12) 0.0188(3) Uani d 1 . .
H H8 0.801145 0.533426 0.485496 0.023 Uiso calc 1 . .
C C7 0.78820(10) 0.41507(15) 0.63150(11) 0.0154(3) Uani d 1 . .
C C6 0.97208(12) 0.2845(2) 0.54665(14) 0.0295(3) Uani d 1 . .
H H6A 1.036051 0.225348 0.545252 0.044 Uiso calc 1 . .
H H6B 0.988878 0.372611 0.597886 0.044 Uiso calc 1 . .
H H6C 0.943028 0.319875 0.468411 0.044 Uiso calc 1 . .
C C5 0.93224(12) 0.1303(2) 0.71320(14) 0.0309(4) Uani d 1 . .
H H5A 0.877506 0.070798 0.740427 0.046 Uiso calc 1 . .
H H5B 0.950692 0.218725 0.763798 0.046 Uiso calc 1 . .
H H5C 0.994531 0.066468 0.714444 0.046 Uiso calc 1 . .
C C4 0.89195(10) 0.18467(16) 0.59065(13) 0.0216(3) Uani d 1 . .
H H4 0.880049 0.092462 0.539939 0.026 Uiso calc 1 . .
C C10 0.77975(10) 0.69895(15) 0.72594(12) 0.0180(3) Uani d 1 . .
C C11 0.77354(10) 0.57396(16) 0.79470(11) 0.0174(3) Uani d 1 . .
H H11 0.766284 0.585728 0.873082 0.021 Uiso calc 1 . .
C C12 0.77814(10) 0.42986(15) 0.74673(11) 0.0162(3) Uani d 1 . .
H H12 0.774416 0.341486 0.792531 0.019 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
S1 0.01361(16) 0.01232(15) 0.01522(16) 0.00096(11) 0.00086(11) -0.00046(11)
F1 0.0312(5) 0.0167(4) 0.0308(5) -0.0009(3) 0.0033(4) -0.0072(3)
C1 0.0176(6) 0.0165(6) 0.0114(6) 0.0028(5) 0.0012(5) 0.0006(5)
N1 0.0158(5) 0.0159(5) 0.0179(5) 0.0033(4) 0.0001(4) -0.0022(4)
O1 0.0224(5) 0.0142(5) 0.0202(5) 0.0033(4) 0.0015(4) -0.0020(4)
C2 0.0164(6) 0.0151(6) 0.0142(6) 0.0012(5) 0.0016(5) -0.0018(5)
O2 0.0210(5) 0.0217(5) 0.0208(5) 0.0013(4) 0.0070(4) 0.0049(4)
O3 0.0170(5) 0.0180(5) 0.0237(5) 0.0049(4) -0.0007(4) -0.0018(4)
C3 0.0208(7) 0.0155(6) 0.0243(7) -0.0016(5) -0.0004(5) -0.0058(5)
C9 0.0184(6) 0.0176(6) 0.0212(7) -0.0010(5) 0.0030(5) 0.0043(5)
C8 0.0194(6) 0.0220(7) 0.0152(6) 0.0020(5) 0.0038(5) 0.0017(5)
C7 0.0124(6) 0.0158(6) 0.0171(6) 0.0004(5) 0.0002(5) -0.0017(5)
C6 0.0227(7) 0.0418(9) 0.0258(8) 0.0094(7) 0.0093(6) 0.0081(7)
C5 0.0184(7) 0.0345(9) 0.0389(9) 0.0043(6) 0.0030(6) 0.0195(7)
C4 0.0155(6) 0.0222(7) 0.0258(7) 0.0052(5) 0.0003(5) -0.0036(6)
C10 0.0147(6) 0.0158(6) 0.0227(7) -0.0007(5) 0.0010(5) -0.0035(5)
C11 0.0148(6) 0.0225(7) 0.0148(6) -0.0027(5) 0.0021(5) -0.0026(5)
C12 0.0140(6) 0.0181(6) 0.0160(6) -0.0021(5) 0.0010(5) 0.0025(5)
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'
F F 0.0171 0.0103 '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
O3 S1 O2 . . 117.90(6) ?
O3 S1 C3 . . 108.18(6) ?
O2 S1 C3 . . 109.13(7) ?
O3 S1 C2 . . 106.87(6) ?
O2 S1 C2 . . 108.27(6) ?
C3 S1 C2 . . 105.84(7) ?
O1 C1 N1 . . 123.48(12) ?
O1 C1 C2 . . 119.15(12) ?
N1 C1 C2 . . 117.29(11) ?
C1 N1 C7 . . 121.96(11) ?
C1 N1 C4 . . 118.22(11) ?
C7 N1 C4 . . 118.74(11) ?
C1 C2 S1 . . 110.27(9) ?
C1 C2 H2A . . 109.6 ?
S1 C2 H2A . . 109.6 ?
C1 C2 H2AB . . 109.6 ?
S1 C2 H2AB . . 109.6 ?
H2A C2 H2AB . . 108.1 ?
S1 C3 H3A . . 109.5 ?
S1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
S1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C10 C9 C8 . . 118.19(12) ?
C10 C9 H9 . . 120.9 ?
C8 C9 H9 . . 120.9 ?
C9 C8 C7 . . 119.96(12) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C7 C12 . . 120.32(12) ?
C8 C7 N1 . . 120.53(12) ?
C12 C7 N1 . . 119.13(12) ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C4 C6 . . 111.23(12) ?
N1 C4 C5 . . 111.03(12) ?
C6 C4 C5 . . 111.49(12) ?
N1 C4 H4 . . 107.6 ?
C6 C4 H4 . . 107.6 ?
C5 C4 H4 . . 107.6 ?
F1 C10 C11 . . 118.07(12) ?
F1 C10 C9 . . 118.66(12) ?
C11 C10 C9 . . 123.26(12) ?
C10 C11 C12 . . 118.32(12) ?
C10 C11 H11 . . 120.8 ?
C12 C11 H11 . . 120.8 ?
C11 C12 C7 . . 119.94(12) ?
C11 C12 H12 . . 120.0 ?
C7 C12 H12 . . 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
S1 O3 . 1.4399(9) ?
S1 O2 . 1.4419(10) ?
S1 C3 . 1.7570(13) ?
S1 C2 . 1.7862(13) ?
F1 C10 . 1.3586(15) ?
C1 O1 . 1.2300(16) ?
C1 N1 . 1.3535(17) ?
C1 C2 . 1.5213(17) ?
N1 C7 . 1.4411(16) ?
N1 C4 . 1.4876(16) ?
C2 H2A . 0.9900 ?
C2 H2AB . 0.9900 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C9 C10 . 1.378(2) ?
C9 C8 . 1.3896(19) ?
C9 H9 . 0.9500 ?
C8 C7 . 1.3920(18) ?
C8 H8 . 0.9500 ?
C7 C12 . 1.3922(18) ?
C6 C4 . 1.519(2) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C5 C4 . 1.519(2) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C4 H4 . 1.0000 ?
C10 C11 . 1.3732(19) ?
C11 C12 . 1.3892(19) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
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
C2 H2A O3 3_666 0.99 2.31 3.2025(16) 150.3 no
C3 H3B O1 3_656 0.98 2.55 3.5196(17) 169.6 no
C5 H5A F1 1_545 0.98 2.50 3.4295(18) 157.5 no
C11 H11 O1 4_566 0.95 2.39 3.1851(16) 140.5 no
C12 H12 O2 4_566 0.95 2.56 3.2955(16) 134.0 no
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
O1 C1 N1 C7 . . . . -168.59(12) ?
C2 C1 N1 C7 . . . . 14.68(17) ?
O1 C1 N1 C4 . . . . -0.67(19) ?
C2 C1 N1 C4 . . . . -177.40(11) ?
O1 C1 C2 S1 . . . . -69.97(14) ?
N1 C1 C2 S1 . . . . 106.91(11) ?
O3 S1 C2 C1 . . . . -170.32(9) ?
O2 S1 C2 C1 . . . . -42.36(11) ?
C3 S1 C2 C1 . . . . 74.53(10) ?
C10 C9 C8 C7 . . . . -0.3(2) ?
C9 C8 C7 C12 . . . . -0.03(19) ?
C9 C8 C7 N1 . . . . 178.39(12) ?
C1 N1 C7 C8 . . . . -99.51(15) ?
C4 N1 C7 C8 . . . . 92.63(15) ?
C1 N1 C7 C12 . . . . 78.93(16) ?
C4 N1 C7 C12 . . . . -88.93(15) ?
C1 N1 C4 C6 . . . . 139.85(13) ?
C7 N1 C4 C6 . . . . -51.84(16) ?
C1 N1 C4 C5 . . . . -95.38(15) ?
C7 N1 C4 C5 . . . . 72.93(16) ?
C8 C9 C10 F1 . . . . -178.38(11) ?
C8 C9 C10 C11 . . . . 0.2(2) ?
F1 C10 C11 C12 . . . . 178.69(11) ?
C9 C10 C11 C12 . . . . 0.1(2) ?
C10 C11 C12 C7 . . . . -0.36(19) ?
C8 C7 C12 C11 . . . . 0.34(19) ?
N1 C7 C12 C11 . . . . -178.10(11) ?
_cod_database_fobs_code 2022758