#------------------------------------------------------------------------------
#$Date: 2025-05-14 02:56:51 +0100 (Wed, 14 May 2025) $
#$Revision: 299648 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023497.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_2023497
loop_
_publ_author_name
'Mohan Kumar, Thaluru M.'
'Bhaskar, Besagarahally L.'
'Bhavya, Papegowda'
'Divakara, Thayamma R.'
'Shankara Prasad, Holehundi J.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
Crystal structure and Hirshfeld-surface analysis of
1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
;
_journal_coeditor_code NX2025
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004189
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C11 H11 F O S2'
_chemical_formula_moiety 'C11 H11 F O S2'
_chemical_formula_sum 'C11 H11 F O S2'
_chemical_formula_weight 242.32
_chemical_name_systematic
;
1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method 'SHELXL-2019/3 and CIFFIX'
_cell_angle_alpha 74.633(2)
_cell_angle_beta 83.237(2)
_cell_angle_gamma 73.008(2)
_cell_formula_units_Z 2
_cell_length_a 7.6956(3)
_cell_length_b 8.6895(4)
_cell_length_c 8.9468(4)
_cell_measurement_reflns_used 9984
_cell_measurement_temperature 100.0(2)
_cell_measurement_theta_max 27.52
_cell_measurement_theta_min 2.52
_cell_volume 551.18(4)
_computing_cell_refinement
;
APEX5 (Bruker, 2023)
;
_computing_data_collection
;
APEX5 (Bruker, 2023)
;
_computing_data_reduction
;
APEX5 (Bruker, 2023)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELX (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_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 0.0295
_diffrn_reflns_av_unetI/netI 0.0202
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 15392
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.553
_diffrn_reflns_theta_min 2.363
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 0.465
_exptl_absorpt_correction_T_max 0.971
_exptl_absorpt_correction_T_min 0.919
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.460
_exptl_crystal_description 'irregular block'
_exptl_crystal_F_000 252
_exptl_crystal_size_max 0.240
_exptl_crystal_size_mid 0.220
_exptl_crystal_size_min 0.160
_refine_diff_density_max 0.355
_refine_diff_density_min -0.202
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.108
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 138
_refine_ls_number_reflns 2490
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.108
_refine_ls_R_factor_all 0.0265
_refine_ls_R_factor_gt 0.0247
_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^)+(0.0239P)^2^+0.2301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0632
_refine_ls_wR_factor_ref 0.0645
_reflns_number_gt 2343
_reflns_number_total 2490
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nx2025.cif
_cod_data_source_block I
_cod_database_code 2023497
_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 0.897
_shelx_estimated_absorpt_t_max 0.929
_shelx_hkl_file
;
-1 0 0 464.336 12.8823 2
1 0 0 468.050 12.9701 2
-2 0 0 0.63197 0.69253 5
-2 0 0 0.51853 0.47555 6
-2 0 0 0.27532 0.56262 6
-2 0 0 -0.1920 0.45295 7
2 0 0 1.39898 0.50767 3
2 0 0 0.20812 0.41954 3
2 0 0 0.95358 0.30778 4
2 0 0 -0.2347 0.71301 5
2 0 0 0.05563 0.57343 6
2 0 0 0.56838 0.60798 7
2 0 0 0.63227 0.62148 6
-3 0 0 840.686 26.1936 2
3 0 0 887.358 26.9289 2
-4 0 0 52.1633 4.48225 5
-4 0 0 45.0366 3.34328 6
-4 0 0 41.3184 3.07703 6
-4 0 0 43.2146 3.39878 7
4 0 0 43.6205 3.41616 6
4 0 0 49.8549 3.13378 3
4 0 0 44.6317 1.74421 4
4 0 0 41.1149 4.35313 5
4 0 0 47.1750 3.54049 6
4 0 0 47.2756 3.81880 7
4 0 0 45.6529 2.87072 3
-5 0 0 1056.49 31.8031 5
-5 0 0 1052.26 28.6528 7
-5 0 0 1021.29 27.8603 6
5 0 0 1055.47 32.2265 5
-6 0 0 403.796 14.9721 7
-6 0 0 424.057 14.4781 6
-6 0 0 428.135 20.3907 5
6 0 0 424.973 18.5232 5
6 0 0 417.240 13.7607 3
6 0 0 408.661 14.8140 6
6 0 0 425.569 16.1311 7
6 0 0 396.882 14.5249 6
-7 0 0 1450.65 40.5303 7
7 0 0 1404.13 38.5582 3
7 0 0 1511.13 39.5824 6
7 0 0 1521.56 39.8232 3
7 0 0 1472.00 45.8328 5
7 0 0 1435.99 39.5820 6
7 0 0 1494.19 42.0210 7
-8 0 0 430.344 15.0647 6
8 0 0 483.847 22.5526 5
8 0 0 446.255 17.1737 3
8 0 0 440.269 18.7418 7
8 0 0 439.940 18.5275 3
8 0 0 458.000 16.5557 6
8 0 0 403.935 16.3846 6
9 0 0 239.610 13.7406 7
9 0 0 230.702 16.5616 5
9 0 0 238.591 11.3405 6
9 -1 0 249.362 12.0656 6
9 -1 0 254.255 12.0361 6
9 -1 0 267.717 15.4488 7
9 -1 0 303.544 16.3549 3
9 -1 0 290.666 18.7519 5
8 -1 0 69.2830 10.0190 5
8 -1 0 81.9537 6.15331 6
8 -1 0 74.5478 6.38003 3
8 -1 0 72.0871 7.28787 7
-8 1 0 70.7772 5.02975 6
7 -1 0 42.1975 6.04035 7
7 -1 0 41.3948 4.19305 6
7 -1 0 39.6671 4.15724 3
7 -1 0 32.6613 7.34230 5
7 -1 0 44.0457 4.49502 3
7 -1 0 40.4615 4.34045 6
-7 1 0 39.6033 3.71526 6
6 -1 0 1135.15 31.1541 6
6 -1 0 1171.45 37.2008 5
6 -1 0 1062.32 32.3903 3
6 -1 0 1066.62 30.0283 3
6 -1 0 1185.38 31.7730 6
6 -1 0 1168.66 34.0942 7
-6 1 0 1124.55 32.3232 7
-6 1 0 1222.39 32.3077 6
-6 1 0 1097.22 30.0575 6
5 -1 0 376.400 13.2947 6
5 -1 0 380.113 14.6762 7
5 -1 0 384.014 13.0755 6
5 -1 0 364.164 12.3208 3
5 -1 0 369.332 16.4628 5
5 -1 0 370.505 12.0059 3
-5 1 0 380.696 13.8420 7
-5 1 0 372.602 12.4047 6
4 -1 0 351.751 10.8346 3
4 -1 0 356.266 10.9820 3
4 -1 0 362.170 13.3630 7
4 -1 0 359.767 14.6818 5
4 -1 0 361.303 11.8621 6
-4 1 0 368.842 11.5123 6
-4 1 0 351.669 12.5083 7
-3 1 0 1895.06 50.5785 2
-2 1 0 756.730 23.0386 2
-2 1 0 797.282 22.8012 2
0 1 0 1868.85 43.8162 2
-2 -1 0 1555.56 39.8977 2
-3 -1 0 242.843 6.94404 3
-3 -1 0 259.092 9.59995 6
-3 -1 0 244.170 8.14347 6
-3 -1 0 239.138 7.38111 4
-3 -1 0 235.118 7.93252 7
3 1 0 237.352 8.09517 7
3 1 0 244.404 7.96346 3
3 1 0 239.237 7.23814 4
3 1 0 245.467 8.35359 6
3 1 0 245.730 9.64118 5
3 1 0 252.456 8.56838 6
-4 -1 0 4492.09 107.378 2
4 1 0 4338.52 108.698 2
-5 -1 0 136.543 6.73150 7
-5 -1 0 143.523 8.63103 5
-5 -1 0 138.727 6.53815 6
-5 -1 0 134.793 7.01713 6
5 1 0 146.035 6.40075 3
5 1 0 128.654 6.99305 7
5 1 0 148.239 8.92955 5
5 1 0 144.169 7.07611 6
5 1 0 133.261 7.07850 6
5 1 0 145.933 6.78367 3
5 1 0 131.550 4.99129 4
-7 -1 0 346.743 14.6843 6
-7 -1 0 356.300 14.0209 7
7 1 0 362.561 14.0813 3
7 1 0 385.924 14.3249 6
7 1 0 383.597 15.1211 7
7 1 0 345.212 13.2337 3
7 1 0 357.938 14.6305 6
7 1 0 355.971 17.7706 5
8 1 0 81.2219 8.85940 5
8 1 0 77.3912 6.02701 6
8 1 0 82.1025 6.71813 6
8 1 0 77.8094 6.88854 7
8 1 0 86.5668 6.78746 3
-9 -1 0 -0.3992 1.32963 6
9 1 0 5.32704 3.47639 7
9 1 0 -0.3902 2.25794 5
9 1 0 1.24419 2.03214 6
9 1 0 3.22286 2.37780 6
8 -2 0 23.7297 4.38717 3
8 -2 0 15.3748 3.21360 6
8 -2 0 11.3951 2.80931 6
8 -2 0 6.99482 3.83004 7
8 -2 0 7.67243 3.70411 5
-8 2 0 16.2230 2.93712 6
7 -2 0 239.715 11.0050 3
7 -2 0 215.616 9.95259 6
7 -2 0 247.709 15.3032 5
7 -2 0 199.035 10.1201 3
7 -2 0 219.839 10.8661 6
-7 2 0 216.095 9.63593 6
6 -2 0 595.156 19.4671 6
6 -2 0 559.436 21.4497 7
6 -2 0 574.570 18.6259 3
6 -2 0 585.093 18.4767 6
6 -2 0 583.230 18.3827 3
6 -2 0 542.225 23.5378 5
-6 2 0 584.071 18.2826 6
4 -2 0 14.7769 2.61334 6
4 -2 0 15.3096 3.11090 7
4 -2 0 7.62467 2.63669 5
4 -2 0 14.4957 1.12992 4
4 -2 0 14.4887 2.20304 3
4 -2 0 17.7951 2.63026 6
-4 2 0 13.8914 2.70184 7
-4 2 0 13.5890 2.13857 6
3 -2 0 74.4487 3.79757 3
3 -2 0 65.8051 3.96780 6
3 -2 0 73.2925 3.06755 4
3 -2 0 69.8097 4.93682 7
3 -2 0 71.5264 3.70211 3
3 -2 0 73.4442 6.59397 5
3 -2 0 72.2598 4.44750 6
-3 2 0 67.7278 3.18187 4
-3 2 0 69.3598 3.80722 6
-3 2 0 73.3307 4.31610 6
-3 2 0 64.5777 4.46264 7
-2 2 0 3560.05 85.3811 2
1 -2 0 881.073 25.0706 2
-1 2 0 788.210 25.7175 2
0 -2 0 1222.95 32.5444 2
0 2 0 1217.85 32.3885 2
-2 -2 0 3105.76 75.9373 2
2 2 0 3136.79 77.3012 2
-3 -2 0 4501.03 106.816 2
3 2 0 4377.66 107.967 2
-4 -2 0 495.932 13.6598 3
-4 -2 0 510.187 15.1570 6
-4 -2 0 476.631 16.9026 5
-4 -2 0 488.781 14.3950 4
-4 -2 0 499.005 14.4719 7
-4 -2 0 478.027 15.5909 6
4 2 0 502.233 15.4953 6
4 2 0 473.387 15.5478 6
4 2 0 500.636 14.2899 4
4 2 0 503.845 17.0391 5
-5 -2 0 619.400 18.4465 6
-5 -2 0 626.467 21.5652 5
-5 -2 0 624.514 18.0386 7
-5 -2 0 608.481 19.3344 6
-5 -2 0 630.021 15.4036 3
5 2 0 597.788 19.3918 6
5 2 0 626.802 17.2255 4
5 2 0 595.108 18.0812 7
5 2 0 593.612 17.8194 3
5 2 0 619.237 21.2554 5
-6 -2 0 139.126 9.30797 5
-6 -2 0 145.262 7.29376 6
-6 -2 0 130.738 7.71815 6
-6 -2 0 143.427 7.25945 7
6 2 0 146.422 6.17643 4
6 2 0 126.391 8.95560 5
6 2 0 147.585 7.75785 3
6 2 0 146.709 8.70414 7
6 2 0 154.261 7.42058 3
6 2 0 137.075 7.53233 6
6 2 0 142.841 8.14649 6
-7 -2 0 743.977 22.5344 6
-7 -2 0 717.192 22.4952 7
7 2 0 738.477 23.2142 6
7 2 0 724.814 23.3529 3
7 2 0 776.079 27.8286 5
7 2 0 754.654 20.0081 4
7 2 0 745.581 24.5868 6
7 2 0 735.110 23.3133 7
-8 -2 0 615.324 20.2412 6
-8 -2 0 634.433 20.9399 7
8 2 0 616.553 21.5264 7
8 2 0 626.974 22.5934 6
8 2 0 619.163 20.9916 6
8 2 0 622.223 21.7606 3
8 2 0 625.719 16.5164 4
9 2 0 107.760 7.93734 7
9 2 0 78.7113 6.79171 6
9 2 0 85.1664 7.74618 6
9 2 0 91.9845 10.2662 5
8 -3 0 22.2154 6.47390 5
8 -3 0 29.2023 4.60194 6
8 -3 0 22.9468 5.56016 7
8 -3 0 22.1727 3.65027 6
7 -3 0 113.902 11.2934 5
7 -3 0 125.296 8.20745 3
7 -3 0 117.855 8.03649 6
7 -3 0 121.561 9.86254 7
7 -3 0 113.958 7.83355 6
-7 3 0 115.274 7.01074 6
6 -3 0 815.742 31.3598 5
6 -3 0 785.293 27.8485 7
6 -3 0 774.271 24.9270 6
6 -3 0 816.537 24.3813 3
6 -3 0 799.089 23.3818 6
6 -3 0 732.822 25.3015 3
-6 3 0 798.265 23.8314 6
5 -3 0 405.802 14.1420 6
5 -3 0 423.911 19.2619 5
5 -3 0 420.454 15.5984 6
5 -3 0 418.004 14.3076 3
5 -3 0 429.128 14.5608 3
5 -3 0 439.353 17.5929 7
-5 3 0 397.434 13.5543 6
4 -3 0 198.734 8.23773 3
4 -3 0 194.918 10.3592 7
4 -3 0 213.018 8.61141 6
4 -3 0 204.560 6.88219 4
4 -3 0 200.142 9.26042 6
4 -3 0 218.474 12.0594 5
4 -3 0 201.656 8.33956 3
-4 3 0 201.158 9.73382 7
-4 3 0 201.282 8.24959 6
-4 3 0 208.332 7.27004 4
3 -3 0 466.053 14.2118 3
3 -3 0 465.665 14.4817 6
3 -3 0 465.986 13.3744 4
3 -3 0 465.724 16.3963 7
3 -3 0 485.667 15.4306 6
-3 3 0 446.406 15.6054 7
-3 3 0 478.149 13.7300 4
-3 3 0 472.517 15.2273 6
-3 3 0 482.206 14.3182 6
2 -3 0 560.052 17.5234 7
-2 3 0 540.199 16.9325 7
-2 3 0 569.111 15.8495 4
1 -3 0 5124.65 122.118 2
0 -3 0 723.747 24.4542 2
0 3 0 799.410 24.8455 2
-1 -3 0 580.914 18.7989 1
-1 -3 0 576.046 20.5066 2
1 3 0 566.831 18.8163 1
1 3 0 584.222 20.6300 2
-2 -3 0 4420.49 105.971 2
2 3 0 4338.26 106.681 2
-3 -3 0 216.497 7.87731 3
-3 -3 0 203.331 8.58656 6
-3 -3 0 213.898 9.32467 5
-3 -3 0 221.523 8.63309 4
-3 -3 0 212.136 7.38743 7
-3 -3 0 213.221 8.14931 3
-3 -3 0 207.575 8.33532 6
3 3 0 213.540 8.69411 6
3 3 0 222.433 8.66646 6
3 3 0 210.601 8.10820 3
3 3 0 204.638 8.31177 4
3 3 0 219.931 8.46636 3
3 3 0 217.090 9.14380 5
-4 -3 0 28.7510 2.49898 3
-4 -3 0 27.3825 2.44549 7
-4 -3 0 26.2592 3.30587 6
-4 -3 0 32.8128 3.57639 5
-4 -3 0 31.5949 3.23734 6
-4 -3 0 23.4892 3.15735 4
-4 -3 0 30.2330 2.65418 3
4 3 0 26.1176 3.44884 3
4 3 0 26.0039 3.52333 6
4 3 0 30.2655 3.14959 6
4 3 0 25.2985 2.73289 4
4 3 0 30.1636 2.51515 7
4 3 0 26.5512 2.71360 3
-5 -3 0 2.24963 1.87157 5
-5 -3 0 2.39471 1.30772 4
-5 -3 0 1.56555 1.21626 7
-5 -3 0 3.67704 1.51402 6
-5 -3 0 3.69412 1.19551 3
-5 -3 0 3.09074 1.52763 6
5 3 0 1.48094 1.15194 7
5 3 0 2.14967 1.40187 6
5 3 0 3.58269 2.13176 5
5 3 0 1.83372 1.16497 4
5 3 0 0.52713 1.29118 3
5 3 0 1.93339 1.37878 6
-6 -3 0 710.529 25.3564 5
-6 -3 0 695.029 20.7656 7
-6 -3 0 712.771 18.0423 3
-6 -3 0 739.385 22.0933 6
-6 -3 0 654.317 22.8243 6
-6 -3 0 745.442 18.5461 3
6 3 0 719.853 24.9957 5
6 3 0 704.312 21.6056 3
6 3 0 731.063 22.3808 6
6 3 0 705.286 22.1793 3
6 3 0 715.846 20.8842 4
6 3 0 727.815 23.6263 6
6 3 0 726.938 21.0285 7
-7 -3 0 87.9709 6.19441 6
-7 -3 0 98.5700 6.16747 7
7 3 0 90.1187 8.28407 5
7 3 0 93.5748 5.57818 4
7 3 0 88.0225 6.70221 6
7 3 0 101.749 7.71880 6
7 3 0 98.7339 6.95024 3
7 3 0 104.615 6.47598 7
7 3 0 93.2987 6.49634 3
-8 -3 0 446.685 16.1584 6
-8 -3 0 433.373 17.7012 7
8 3 0 449.188 16.9963 6
8 3 0 412.267 17.0453 3
8 3 0 400.177 17.6944 6
8 3 0 420.539 14.1187 4
8 3 0 425.727 16.0046 7
8 3 0 412.153 20.2633 5
-9 -3 0 1336.05 37.2341 6
9 3 0 1317.19 39.6291 3
9 3 0 1331.88 38.0165 7
9 3 0 1301.76 38.2571 6
9 3 0 1302.27 40.5504 6
9 3 0 1320.34 44.7332 5
7 -4 0 569.251 24.2489 7
7 -4 0 515.377 25.8854 5
7 -4 0 507.748 19.7379 6
7 -4 0 497.541 17.8766 6
7 -4 0 545.392 20.1915 3
-7 4 0 528.035 18.4148 6
6 -4 0 10.7504 4.06846 5
6 -4 0 7.46029 2.55654 3
6 -4 0 18.6350 4.26785 7
6 -4 0 12.4079 3.21098 6
6 -4 0 14.8486 3.21707 3
6 -4 0 17.1979 2.99896 6
-6 4 0 13.0518 2.95578 6
5 -4 0 28.4159 5.49543 5
5 -4 0 30.0729 4.54555 6
5 -4 0 31.9430 4.74401 3
5 -4 0 28.8326 3.85057 6
5 -4 0 26.4717 3.94012 3
5 -4 0 26.0157 2.22506 4
5 -4 0 27.2102 5.01132 7
4 -4 0 4.39143 1.69676 6
4 -4 0 8.70406 2.62342 6
4 -4 0 10.0113 2.36001 3
4 -4 0 2.67241 2.22458 7
4 -4 0 5.43502 1.92721 3
4 -4 0 4.65193 3.06635 5
4 -4 0 4.65552 1.44547 4
-4 4 0 5.13076 1.60029 6
-4 4 0 4.43115 1.93098 6
2 -4 0 1488.53 46.1599 2
-2 4 0 1434.60 43.4241 2
1 -4 0 731.630 24.4591 1
1 -4 0 700.374 26.6992 2
0 -4 0 4122.61 101.714 2
0 4 0 4020.56 100.872 2
-1 -4 0 785.910 32.0106 2
1 4 0 832.408 26.5172 1
1 4 0 846.552 29.0590 2
-2 -4 0 49.6852 3.80871 3
-2 -4 0 59.4963 4.28058 6
-2 -4 0 53.2252 4.29703 5
-2 -4 0 56.8968 3.97808 3
-2 -4 0 54.7920 4.16519 6
-2 -4 0 44.9279 3.90363 4
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-1 4 10 446.874 21.7638 4
-1 4 10 435.629 20.4046 3
0 -4 -10 84.3486 4.05952 5
0 -4 -10 80.7441 7.04389 3
0 -4 -10 90.7424 9.06962 6
0 -4 -10 78.3538 7.73365 7
0 4 10 77.8732 10.2693 6
0 4 10 88.1328 9.08031 4
0 4 10 94.4496 8.77093 3
-1 -4 -10 450.777 20.9934 6
-1 -4 -10 426.117 15.2690 3
1 4 10 433.528 21.2058 6
1 4 10 402.098 21.9632 4
1 4 10 459.464 20.0154 3
1 4 10 395.678 19.4828 6
-2 -4 -10 303.231 16.2677 6
2 4 10 294.290 18.1265 4
2 4 10 322.954 17.1199 6
2 4 10 288.012 15.0026 6
2 4 10 312.147 15.7281 3
-3 -4 -10 56.5375 7.55696 6
3 4 10 60.2717 6.69101 3
3 4 10 42.2023 8.28176 4
3 4 10 37.2365 6.17668 6
4 4 10 -0.3679 1.61879 7
4 4 10 -0.2767 2.15632 3
4 4 10 2.39267 3.58359 4
4 4 10 1.62514 2.22366 6
4 4 10 -0.0868 2.39252 6
5 4 10 -0.8442 3.19760 4
5 4 10 2.79142 2.62058 6
6 4 10 108.655 15.6279 4
6 4 10 123.314 6.90303 6
6 4 10 118.906 7.30389 6
2 -5 -10 238.839 16.7634 6
2 -5 -10 212.443 14.1542 3
2 -5 -10 230.151 14.5840 7
2 -5 -10 199.460 11.3705 5
-2 5 10 230.999 14.8480 4
1 -5 -10 109.369 9.12451 3
1 -5 -10 98.1337 6.75713 5
1 -5 -10 105.965 9.02542 7
-1 5 10 113.204 11.7048 6
-1 5 10 106.206 9.72641 3
-1 5 10 123.695 11.2236 4
0 -5 -10 683.009 26.0800 7
0 -5 -10 720.786 30.0037 6
0 5 10 698.662 29.6123 4
0 5 10 695.848 27.7150 3
0 5 10 698.172 30.1251 6
-1 -5 -10 64.6946 9.43719 6
-1 -5 -10 69.5620 6.13407 3
-1 -5 -10 67.3302 6.58092 7
1 5 10 66.1593 7.23966 6
1 5 10 50.8761 7.64876 3
1 5 10 68.0606 9.44332 6
1 5 10 58.8101 9.59268 4
-2 -5 -10 111.124 9.80449 6
-2 -5 -10 95.0011 5.16363 3
2 5 10 87.9619 8.59955 3
2 5 10 80.2509 7.88289 6
2 5 10 90.7871 9.18368 6
-3 -5 -10 69.2815 8.89829 6
3 5 10 75.6693 7.44221 3
3 5 10 67.5277 5.89780 7
3 5 10 56.6914 8.08057 6
3 5 10 70.0241 6.89080 6
-4 -5 -10 28.3005 5.58430 6
4 5 10 27.4423 3.98933 7
4 5 10 26.0577 4.62807 6
4 5 10 33.8993 5.66607 3
4 5 10 33.1837 6.08863 6
5 5 10 770.515 27.5656 6
5 5 10 772.130 27.1239 3
6 5 10 2.29641 2.62004 3
-2 6 10 117.251 10.7939 4
1 -6 -10 74.3986 6.28030 5
1 -6 -10 80.5398 8.65890 7
1 -6 -10 96.5799 12.7359 6
-1 6 10 97.3697 9.64020 4
-1 6 10 85.8371 8.79611 3
-1 6 10 88.4611 12.0700 6
0 -6 -10 69.0096 7.36911 3
0 -6 -10 52.8618 9.27427 6
0 -6 -10 58.7395 7.84414 7
0 -6 -10 69.2757 4.45584 5
0 6 10 59.8428 8.45231 3
0 6 10 56.2350 9.25373 6
-1 -6 -10 5.43177 3.01280 3
-1 -6 -10 -4.0249 2.00609 6
1 6 10 -0.3892 3.02851 6
1 6 10 1.29780 2.97132 3
-2 -6 -10 38.5047 5.56111 7
-2 -6 -10 30.1908 4.17360 3
-2 -6 -10 45.2537 4.94201 3
-2 -6 -10 38.0015 6.65915 6
2 6 10 38.5497 7.48421 6
2 6 10 46.2215 7.03481 3
2 6 10 31.0993 5.81362 6
3 6 10 282.298 16.2233 6
3 6 10 285.388 15.0739 3
3 6 10 222.079 10.9928 7
3 6 10 223.746 13.1921 6
-4 -6 -10 326.709 17.1414 6
4 6 10 328.732 16.6734 3
4 6 10 349.982 18.1405 6
5 6 10 86.3853 8.55855 6
5 6 10 77.0566 7.53329 3
0 -7 -10 336.240 17.0207 7
0 -7 -10 350.328 20.8256 6
0 -7 -10 329.960 17.1469 3
-1 -7 -10 2.44373 2.80076 3
-1 -7 -10 -1.8496 1.62966 7
-1 -7 -10 0.89337 3.69677 6
1 7 10 2.82336 3.71658 6
1 7 10 -1.0180 2.48591 3
-2 -7 -10 206.875 15.0411 6
-2 -7 -10 213.950 11.4271 7
-2 -7 -10 205.774 11.1414 3
2 7 10 207.180 15.1928 6
2 7 10 221.182 14.2376 3
-3 -7 -10 251.735 16.2653 6
3 7 10 260.127 16.6483 6
3 7 10 282.779 15.9304 3
-4 -7 -10 12.8400 4.60150 6
4 7 10 20.1707 5.21016 3
4 7 10 10.5442 4.59160 6
5 7 10 21.7824 5.26648 3
-2 -8 -10 119.594 9.08660 3
-2 -8 -10 112.921 11.6192 6
-2 -8 -10 120.133 8.67121 7
2 8 10 113.635 11.8367 6
2 8 10 111.343 12.2731 3
-3 -8 -10 19.3562 3.78328 3
-3 -8 -10 15.9545 5.42831 6
3 8 10 24.2686 6.14184 6
1 0 -11 149.330 9.00794 5
1 0 -11 149.563 8.28292 3
-1 0 11 142.041 12.1844 6
0 0 -11 158.217 11.5842 6
0 0 11 143.409 10.9837 3
-1 0 -11 19.9550 4.77922 6
1 0 11 28.0922 5.32834 3
2 0 11 212.018 16.0245 4
2 0 11 232.262 13.5626 3
2 0 11 212.344 12.9055 6
2 -1 -11 18.3940 4.10195 3
-2 1 11 17.2761 5.29997 4
-2 1 11 18.1492 5.20585 3
1 -1 -11 72.3922 6.02978 3
1 -1 -11 63.1648 5.44677 5
1 -1 -11 53.0356 8.20442 6
-1 1 11 45.8737 8.14524 4
-1 1 11 79.3166 8.13271 3
0 -1 -11 4.45668 3.79746 6
0 1 11 2.57745 3.05859 3
0 1 11 5.26873 3.65455 6
0 1 11 1.22393 3.51910 4
1 1 11 466.454 21.7550 6
1 1 11 460.985 24.2562 4
1 1 11 534.346 21.8588 3
-2 -1 -11 6.48580 3.39880 6
2 1 11 0.84968 2.77529 3
2 1 11 4.50177 2.50620 6
3 1 11 17.8039 4.42325 3
3 1 11 20.5208 5.55946 4
3 1 11 16.2979 4.01871 6
2 -2 -11 3.80677 2.70002 5
2 -2 -11 -2.1530 2.13829 3
2 -2 -11 -0.7355 3.65473 6
-2 2 11 2.98804 3.34256 3
-2 2 11 -0.7495 2.87100 4
-2 2 11 1.83442 4.65488 6
1 -2 -11 8.11946 2.71091 5
1 -2 -11 7.86890 4.66540 6
1 -2 -11 6.97698 2.90867 3
-1 2 11 21.0374 6.65965 6
-1 2 11 23.9335 5.85850 4
-1 2 11 13.3976 4.22138 3
0 -2 -11 17.0327 2.98070 3
0 -2 -11 10.8736 4.46242 6
0 2 11 17.3444 5.72390 4
0 2 11 16.3943 4.89436 6
0 2 11 16.1350 4.53856 3
1 2 11 31.6371 6.20087 6
1 2 11 36.5614 6.60933 3
1 2 11 37.4144 7.93549 4
-2 -2 -11 7.82058 3.47520 6
2 2 11 4.91023 3.22686 3
2 2 11 8.04293 4.14077 4
2 2 11 13.8817 4.06369 6
3 2 11 5.24153 3.21691 3
3 2 11 4.86428 3.22730 6
1 -3 -11 -1.0553 2.09069 3
1 -3 -11 -0.0408 3.23935 6
1 -3 -11 0.52737 2.97694 7
-1 3 11 -2.2311 2.76254 3
-1 3 11 -2.9598 2.65044 4
-1 3 11 2.16727 4.43774 6
0 -3 -11 61.8467 9.04504 6
0 -3 -11 53.3757 5.27031 3
0 3 11 55.3686 7.91423 3
0 3 11 47.3273 7.95374 6
0 3 11 56.5107 9.05621 4
-1 -3 -11 7.77894 4.27211 6
1 3 11 8.92775 4.64883 4
1 3 11 10.8712 3.83205 3
1 3 11 10.9280 4.77629 6
-2 -3 -11 60.0579 8.01927 6
2 3 11 72.2231 9.29952 6
2 3 11 59.6670 9.83770 4
2 3 11 83.2094 8.04275 3
-3 -3 -11 329.332 19.4432 6
3 3 11 357.746 17.2425 3
3 3 11 370.421 17.6661 6
3 3 11 353.528 24.5213 4
4 3 11 0.64114 2.37629 3
4 3 11 5.55761 4.79156 4
4 3 11 -0.9048 2.10594 6
1 -4 -11 47.3972 7.52250 7
1 -4 -11 33.2177 5.82754 3
1 -4 -11 54.9104 11.4944 6
-1 4 11 34.9300 7.39391 4
0 -4 -11 232.655 15.9257 6
0 -4 -11 223.124 11.2668 3
0 4 11 183.829 13.3218 3
0 4 11 210.400 15.6007 4
-1 -4 -11 303.395 17.7710 6
-1 -4 -11 297.008 11.6153 3
1 4 11 306.269 17.9723 6
1 4 11 324.600 17.2216 3
1 4 11 288.996 18.9121 4
-2 -4 -11 192.999 13.6629 6
2 4 11 195.474 15.1701 4
2 4 11 212.694 13.4176 3
-3 -4 -11 2.92988 3.00647 6
3 4 11 -0.9350 2.32332 3
3 4 11 -0.0947 3.02398 4
3 4 11 -0.5863 2.57053 6
4 4 11 72.0653 7.55369 6
4 4 11 53.7232 9.40217 4
4 4 11 72.4849 7.33561 3
0 -5 -11 157.196 11.2061 7
0 -5 -11 148.371 9.87545 3
0 -5 -11 150.621 13.1882 6
0 5 11 153.620 12.9807 4
-1 -5 -11 197.747 14.6164 6
-1 -5 -11 210.867 10.2441 3
1 5 11 212.861 15.9701 4
1 5 11 196.607 16.9542 6
1 5 11 181.991 13.1989 3
-2 -5 -11 117.103 10.7654 6
2 5 11 112.455 11.4977 4
2 5 11 132.802 10.6692 3
2 5 11 113.997 12.5528 6
-3 -5 -11 7.12488 4.15323 6
3 5 11 5.38593 4.32160 6
3 5 11 5.64511 3.52908 3
4 5 11 27.3678 7.49225 4
-1 -6 -11 31.6994 4.82696 3
-1 -6 -11 36.1490 7.63409 6
-1 -6 -11 30.9096 5.51744 7
1 6 11 38.4318 7.71695 4
1 6 11 25.6638 6.50088 6
-2 -6 -11 124.638 11.7281 6
2 6 11 136.602 11.3971 3
2 6 11 128.746 12.0184 6
-3 -6 -11 1.86172 3.57652 6
3 6 11 0.06656 2.94146 6
3 6 11 3.17438 3.46525 3
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 46882
_shelx_res_file
;
TITL m25029 : space group P1bar
m25029.res
created by SHELXL-2019/3 at 11:30:21 on 28-Apr-2025
CELL 0.71073 7.6956 8.6895 8.9468 74.633 83.237 73.008
ZERR 2 0.0003 0.0004 0.0004 0.002 0.002 0.002
LATT 1
SFAC C H F O S
UNIT 22 22 2 2 4
TEMP -173
SIZE 0.24 0.22 0.16
REM COLR pale yellow
REM FORM irregular block
L.S. 10
BOND $H
LIST 4
ACTA
CONF
REM Instructions for potential hydrogen bonds
EQIV $1 x-1, y, z
HTAB C2 O1_$1
EQIV $2 x, y-1, z
HTAB C10 O1_$2
EQIV $3 -x+2, -y, -z
HTAB C11 S1_$3
EQIV $4 -x+2, -y+1, -z
HTAB C11 S2_$4
HTAB
REM Conformation-defining torsion angles:
RTAB tors C5 C4 C7 O1
RTAB tors C4 C7 C8 C9
RTAB tors O1 C7 C8 C9
RTAB tors C7 C8 C9 S1 ! no rotational freedom
RTAB tors C7 C8 C9 S2 ! no rotational freedom
RTAB tors C8 C9 S1 C10
RTAB tors C8 C9 S2 C11
REM Planarity of atom groups
MPLA C1 C2 C3 C4 C5 C6 C7 F1
MPLA C7 O1 C8 C9 S1 S2 C10 C11
REM
FMAP 2
PLAN 20
REM EXTI 0.000000 not needed
WGHT 0.023900 0.230100
FVAR 1.58349
S1 5 0.730287 0.095654 0.141238 11.00000 0.01867 0.01518 =
0.03124 -0.00935 0.00121 -0.00221
S2 5 0.868391 0.383154 0.117080 11.00000 0.01558 0.01870 =
0.02352 -0.00475 0.00205 -0.00553
F1 3 -0.180102 0.826390 0.519971 11.00000 0.02429 0.02606 =
0.03334 -0.01288 0.01058 -0.00212
O1 4 0.600916 0.625160 0.207840 11.00000 0.02016 0.01963 =
0.03320 -0.01045 0.00353 -0.00865
C1 1 -0.019757 0.759512 0.448904 11.00000 0.01989 0.01625 =
0.01988 -0.00364 0.00504 -0.00011
C2 1 -0.019577 0.656797 0.355576 11.00000 0.01817 0.01895 =
0.02351 -0.00505 -0.00024 -0.00450
AFIX 43
H2 2 -0.128882 0.636203 0.337248 11.00000 -1.20000
AFIX 0
C3 1 0.146188 0.584108 0.288950 11.00000 0.02001 0.01652 =
0.01820 -0.00645 0.00009 -0.00477
AFIX 43
H3 2 0.151092 0.509778 0.226525 11.00000 -1.20000
AFIX 0
C4 1 0.305267 0.618607 0.312330 11.00000 0.01881 0.01326 =
0.01640 -0.00330 -0.00007 -0.00367
C5 1 0.297257 0.725905 0.406248 11.00000 0.02169 0.01540 =
0.02062 -0.00537 -0.00183 -0.00531
AFIX 43
H5 2 0.404818 0.751305 0.421626 11.00000 -1.20000
AFIX 0
C6 1 0.134105 0.795759 0.477281 11.00000 0.02877 0.01561 =
0.01813 -0.00667 -0.00053 -0.00365
AFIX 43
H6 2 0.128543 0.866486 0.543524 11.00000 -1.20000
AFIX 0
C7 1 0.485521 0.546763 0.238537 11.00000 0.01749 0.01580 =
0.01799 -0.00507 -0.00132 -0.00394
C8 1 0.518874 0.383407 0.211752 11.00000 0.01679 0.01579 =
0.02130 -0.00624 0.00071 -0.00575
AFIX 43
H8 2 0.421370 0.333400 0.230166 11.00000 -1.20000
AFIX 0
C9 1 0.683588 0.297955 0.161356 11.00000 0.01703 0.01529 =
0.01654 -0.00394 -0.00163 -0.00428
C10 1 0.521828 0.041662 0.199680 11.00000 0.02461 0.02307 =
0.07980 -0.02501 0.00887 -0.01049
AFIX 137
H10A 2 0.427160 0.114877 0.128935 11.00000 -1.50000
H10B 2 0.485417 0.054133 0.305480 11.00000 -1.50000
H10C 2 0.538334 -0.073697 0.196746 11.00000 -1.50000
AFIX 0
C11 1 1.050480 0.217020 0.067476 11.00000 0.01650 0.02226 =
0.03803 -0.00240 0.00553 -0.00079
AFIX 137
H11A 2 1.011950 0.178453 -0.013365 11.00000 -1.50000
H11B 2 1.080620 0.125082 0.159713 11.00000 -1.50000
H11C 2 1.157774 0.257288 0.029136 11.00000 -1.50000
REM
REM m25029.hkl
REM
AFIX 0
HKLF 4
REM m25029 : space group P1bar
REM wR2 = 0.0645, GooF = S = 1.108, Restrained GooF = 1.108 for all data
REM R1 = 0.0247 for 2343 Fo > 4sig(Fo) and 0.0265 for all 2490 data
REM 138 parameters refined using 0 restraints
END
WGHT 0.0239 0.2301
REM Instructions for potential hydrogen bonds
HTAB C2 O1_$1
HTAB C10 O1_$2
HTAB C11 S1_$3
HTAB C11 S2_$4
REM Highest difference peak 0.355, deepest hole -0.202, 1-sigma level 0.043
Q1 1 0.3897 0.5804 0.2753 11.00000 0.05 0.36
Q2 1 0.5103 0.4655 0.2199 11.00000 0.05 0.31
Q3 1 0.2033 0.7847 0.4290 11.00000 0.05 0.29
Q4 1 0.3053 0.6688 0.3665 11.00000 0.05 0.28
Q5 1 0.0716 0.6020 0.3449 11.00000 0.05 0.28
Q6 1 0.5912 0.3559 0.1554 11.00000 0.05 0.26
Q7 1 0.7651 0.3305 0.1382 11.00000 0.05 0.26
Q8 1 0.0604 0.7584 0.4765 11.00000 0.05 0.26
Q9 1 0.2199 0.6128 0.2937 11.00000 0.05 0.26
Q10 1 0.7048 0.2099 0.1466 11.00000 0.05 0.24
Q11 1 -0.0102 0.7211 0.3852 11.00000 0.05 0.24
Q12 1 0.9579 0.2853 0.0957 11.00000 0.05 0.21
Q13 1 -0.0841 0.7823 0.4750 11.00000 0.05 0.20
Q14 1 0.6058 0.0751 0.1559 11.00000 0.05 0.17
Q15 1 0.4545 0.3162 0.2838 11.00000 0.05 0.16
Q16 1 0.8448 0.4727 0.0403 11.00000 0.05 0.16
Q17 1 0.4508 0.0957 0.1686 11.00000 0.05 0.15
Q18 1 0.7778 0.0992 0.0431 11.00000 0.05 0.15
Q19 1 0.5390 -0.0393 0.1325 11.00000 0.05 0.15
Q20 1 0.5246 0.6102 0.1755 11.00000 0.05 0.14
;
_shelx_res_checksum 81438
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.73029(4) 0.09565(3) 0.14124(4) 0.02169(9) Uani d 1 . .
S S2 0.86839(4) 0.38315(3) 0.11708(3) 0.01940(9) Uani d 1 . .
F F1 -0.18010(10) 0.82639(9) 0.51997(9) 0.02883(18) Uani d 1 . .
O O1 0.60092(12) 0.62516(11) 0.20784(11) 0.02322(19) Uani d 1 . .
C C1 -0.01976(16) 0.75951(14) 0.44890(14) 0.0204(2) Uani d 1 . .
C C2 -0.01958(16) 0.65680(14) 0.35558(14) 0.0204(2) Uani d 1 . .
H H2 -0.128882 0.636203 0.337248 0.024 Uiso calc 1 . .
C C3 0.14619(16) 0.58411(14) 0.28895(13) 0.0179(2) Uani d 1 . .
H H3 0.151092 0.509778 0.226525 0.022 Uiso calc 1 . .
C C4 0.30527(15) 0.61861(13) 0.31233(13) 0.0164(2) Uani d 1 . .
C C5 0.29726(16) 0.72591(14) 0.40625(13) 0.0189(2) Uani d 1 . .
H H5 0.404818 0.751305 0.421626 0.023 Uiso calc 1 . .
C C6 0.13410(17) 0.79576(14) 0.47728(13) 0.0209(2) Uani d 1 . .
H H6 0.128543 0.866486 0.543524 0.025 Uiso calc 1 . .
C C7 0.48552(15) 0.54676(14) 0.23854(13) 0.0170(2) Uani d 1 . .
C C8 0.51887(15) 0.38341(14) 0.21175(13) 0.0175(2) Uani d 1 . .
H H8 0.421370 0.333400 0.230166 0.021 Uiso calc 1 . .
C C9 0.68359(15) 0.29796(14) 0.16136(13) 0.0162(2) Uani d 1 . .
C C10 0.52183(19) 0.04166(18) 0.1997(2) 0.0401(4) Uani d 1 . .
H H10A 0.427160 0.114877 0.128935 0.060 Uiso calc 1 . .
H H10B 0.485417 0.054133 0.305480 0.060 Uiso calc 1 . .
H H10C 0.538334 -0.073697 0.196746 0.060 Uiso calc 1 . .
C C11 1.05048(17) 0.21702(16) 0.06748(17) 0.0281(3) Uani d 1 . .
H H11A 1.011950 0.178453 -0.013365 0.042 Uiso calc 1 . .
H H11B 1.080620 0.125082 0.159713 0.042 Uiso calc 1 . .
H H11C 1.157774 0.257288 0.029136 0.042 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 0.01867(15) 0.01518(15) 0.03124(17) -0.00221(11) 0.00121(11) -0.00935(11)
S2 0.01558(14) 0.01870(15) 0.02352(16) -0.00553(11) 0.00205(10) -0.00475(11)
F1 0.0243(4) 0.0261(4) 0.0333(4) -0.0021(3) 0.0106(3) -0.0129(3)
O1 0.0202(4) 0.0196(4) 0.0332(5) -0.0087(3) 0.0035(3) -0.0104(4)
C1 0.0199(5) 0.0162(5) 0.0199(5) -0.0001(4) 0.0050(4) -0.0036(4)
C2 0.0182(5) 0.0189(5) 0.0235(6) -0.0045(4) -0.0002(4) -0.0051(5)
C3 0.0200(5) 0.0165(5) 0.0182(5) -0.0048(4) 0.0001(4) -0.0064(4)
C4 0.0188(5) 0.0133(5) 0.0164(5) -0.0037(4) -0.0001(4) -0.0033(4)
C5 0.0217(6) 0.0154(5) 0.0206(5) -0.0053(4) -0.0018(4) -0.0054(4)
C6 0.0288(6) 0.0156(5) 0.0181(5) -0.0036(5) -0.0005(5) -0.0067(4)
C7 0.0175(5) 0.0158(5) 0.0180(5) -0.0039(4) -0.0013(4) -0.0051(4)
C8 0.0168(5) 0.0158(5) 0.0213(5) -0.0058(4) 0.0007(4) -0.0062(4)
C9 0.0170(5) 0.0153(5) 0.0165(5) -0.0043(4) -0.0016(4) -0.0039(4)
C10 0.0246(7) 0.0231(7) 0.0798(12) -0.0105(5) 0.0089(7) -0.0250(7)
C11 0.0165(6) 0.0223(6) 0.0380(7) -0.0008(5) 0.0055(5) -0.0024(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'
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
C9 S1 C10 . . 104.24(6) ?
C9 S2 C11 . . 103.35(6) ?
F1 C1 C2 . . 118.27(11) ?
F1 C1 C6 . . 118.14(11) ?
C2 C1 C6 . . 123.57(11) ?
C1 C2 C3 . . 117.63(11) ?
C1 C2 H2 . . 121.2 ?
C3 C2 H2 . . 121.2 ?
C2 C3 C4 . . 120.99(11) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C3 C4 C5 . . 119.11(10) ?
C3 C4 C7 . . 122.54(10) ?
C5 C4 C7 . . 118.34(10) ?
C6 C5 C4 . . 120.71(11) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C1 C6 C5 . . 117.96(11) ?
C1 C6 H6 . . 121.0 ?
C5 C6 H6 . . 121.0 ?
O1 C7 C8 . . 122.67(10) ?
O1 C7 C4 . . 119.60(10) ?
C8 C7 C4 . . 117.69(10) ?
C9 C8 C7 . . 123.03(10) ?
C9 C8 H8 . . 118.5 ?
C7 C8 H8 . . 118.5 ?
C8 C9 S1 . . 123.59(9) ?
C8 C9 S2 . . 121.74(9) ?
S1 C9 S2 . . 114.64(6) ?
S1 C10 H10A . . 109.5 ?
S1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
S1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
S2 C11 H11A . . 109.5 ?
S2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
S2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
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 C9 . 1.7421(11) ?
S1 C10 . 1.7831(14) ?
S2 C9 . 1.7478(11) ?
S2 C11 . 1.8043(13) ?
F1 C1 . 1.3626(13) ?
O1 C7 . 1.2349(14) ?
C1 C2 . 1.3740(17) ?
C1 C6 . 1.3772(18) ?
C2 C3 . 1.3896(16) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3930(16) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3959(15) ?
C4 C7 . 1.4988(15) ?
C5 C6 . 1.3856(16) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.4461(15) ?
C8 C9 . 1.3617(16) ?
C8 H8 . 0.9500 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
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 H2 O1 1_455 0.95 2.53 3.4530(15) 163.1 no
C10 H10C O1 1_545 0.98 2.50 3.4724(16) 174.8 no
C11 H11A S1 2_755 0.98 3.01 3.6032(14) 120.1 no
C11 H11C S2 2_765 0.98 3.01 3.6292(13) 122.5 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
F1 C1 C2 C3 . . . . -177.42(10) ?
C6 C1 C2 C3 . . . . 1.11(18) ?
C1 C2 C3 C4 . . . . -1.97(17) ?
C2 C3 C4 C5 . . . . 1.02(17) ?
C2 C3 C4 C7 . . . . -178.08(10) ?
C3 C4 C5 C6 . . . . 0.87(17) ?
C7 C4 C5 C6 . . . . -179.99(10) ?
F1 C1 C6 C5 . . . . 179.24(10) ?
C2 C1 C6 C5 . . . . 0.71(18) ?
C4 C5 C6 C1 . . . . -1.71(17) ?
C3 C4 C7 O1 . . . . 150.42(11) ?
C5 C4 C7 O1 . . . . -28.68(16) ?
C3 C4 C7 C8 . . . . -31.93(16) ?
C5 C4 C7 C8 . . . . 148.97(11) ?
O1 C7 C8 C9 . . . . 4.91(18) ?
C4 C7 C8 C9 . . . . -172.66(10) ?
C7 C8 C9 S1 . . . . 175.43(9) ?
C7 C8 C9 S2 . . . . -2.57(16) ?
C10 S1 C9 C8 . . . . 0.01(13) ?
C10 S1 C9 S2 . . . . 178.14(8) ?
C11 S2 C9 C8 . . . . 177.09(10) ?
C11 S2 C9 S1 . . . . -1.08(8) ?