#------------------------------------------------------------------------------
#$Date: 2025-02-21 04:59:40 +0200 (Fri, 21 Feb 2025) $
#$Revision: 297816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312759.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_2312759
loop_
_publ_author_name
'Hoelm, Marta'
'Wzgarda-Raj, Kinga'
'Kinart, Zdzislaw'
'Kost, Bartlomiej'
'Brzezinski, Marek'
'Staniec, Paulina'
_publ_section_title
;
 Synthesis, crystal structure elucidation, theoretical characterization
 and thermochemistry analysis of the potential anticancer drug BFS.
;
_journal_coeditor_code           DG3069
_journal_issue                   3
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625001299
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C8 H12 F6 O6 S2'
_chemical_formula_moiety         'C8 H12 F6 O6 S2'
_chemical_formula_sum            'C8 H12 F6 O6 S2'
_chemical_formula_weight         382.30
_chemical_name_systematic
;
Butane-1,4-diyl bis(2,2,2-trifluoroethane-1-sulfonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8347(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.95674(6)
_cell_length_b                   15.97566(14)
_cell_length_c                   8.76933(7)
_cell_measurement_reflns_used    13256
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.1990
_cell_measurement_theta_min      5.4990
_cell_volume                     694.063(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20684
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.316
_diffrn_reflns_theta_min         5.538
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.460
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.377
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0309P)^2^+0.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                1377
_reflns_number_total             1419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3069sup1.cif
_cod_data_source_block           I
_cod_database_code               2312759
_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
;
   0   0  -1 28.6783 43.0424  60
   0   0  -1 28.3454 33.4716  15
   0   0   2 999999. 37440.2  61
   0   0  -2 948412. 37499.2  60
   0   0   2 971805. 37467.5  13
   0   0  -2 923764. 37429.4  15
   0   0  -3 30.9298 103.258  60
   0   0   3 45.0692 75.2380  61
   0   0  -3 60.2763 109.379  28
   0   0  -3 28.1108 80.0386   9
   0   0   3 52.5930 79.4148  13
   0   0  -3 81.6249 94.8749  11
   0   0  -3 23.4846 70.9260  15
   0   0   4 1034.07 199.880  61
   0   0  -4 1637.49 287.808  28
   0   0  -4 1561.01 273.827  11
   0   0   4 1003.07 223.623  13
   0   0  -4 1316.24 252.411   9
   0   0  -4 1510.55 250.934  15
   0   0  -5 53.2583 131.301  11
   0   0  -5 107.803 108.502   9
   0   0   5 49.8653 112.225  13
   0   0  -5 44.9840 78.4196  15
   0   0   5 36.3908 51.7980  57
   0   0   5-38.7469 87.2023  61
   0   0  -5-17.4242 58.1641  53
   0   0  -5 24.5260 78.0608  52
   0   0   5 20.2849 54.0166  49
   0   0   5-18.3561 55.4252  44
   0   0   5-15.1795 40.4214  48
   0   0   5 62.7513 69.8238  43
   0   0  -5 21.6447 61.6173  41
   0   0   5 42.3049 67.3235  37
   0   0  -5-55.8959 125.797  28
   0   0   6 1285.98 297.510  12
   0   0  -6 979.991 309.141   9
   0   0   6 746.526 252.957  13
   0   0  -6 836.949 274.181  11
   0   0  -6 790.766 230.150  15
   0   0  -6 974.788 209.858  55
   0   0   6 1045.88 177.748  57
   0   0   6 1051.37 247.814  61
   0   0   6 870.059 171.541  49
   0   0  -6 951.530 202.495  52
   0   0  -6 840.020 155.061  53
   0   0  -6 1040.53 174.662   4
   0   0   6 868.690 195.732   1
   0   0   6 757.908 142.124  48
   0   0   6 1183.04 185.276  44
   0   0  -6 632.254 160.484  41
   0   0   6 1020.45 192.496  37
   0   0  -6 1286.85 331.644  28
   0   0   7 69.6915 99.1975  13
   0   0  -7-85.4374 121.610   9
   0   0  -7-86.0917 150.082  11
   0   0  -7 39.2802 111.821  55
   0   0   7 57.2668 57.6380  61
   0   0   7 59.5051 73.3510  57
   0   0   7 32.4089 79.8998  49
   0   0  -7 38.2929 109.011  52
   0   0  -7-54.9385 87.4284   4
   0   0   7-37.3063 106.202   1
   0   0   7 60.5233 91.3734  44
   0   0   7 50.8972 80.9972  48
   0   0  -7 65.1217 103.634  41
   0   0  -7-170.326 342.860  28
   0   0   8 56519.9 2524.84  57
   0   0  -8 52613.6 2581.62  55
   0   0  -8 55492.0 2595.88  51
   0   0  -8 56428.1 2602.28  52
   0   0   8 52611.5 2514.46  49
   0   0  -8 51592.7 2420.86   4
   0   0   8 52632.8 2558.72   1
   0   0  -8 50635.3 3075.32   8
   0   0   8 55057.0 2455.45  48
   0   0   8 53404.9 2509.42  44
   0   0   8 52968.9 2523.44  38
   0   0  -8 54348.2 2527.94  40
   0   0  -8 53678.4 2497.04  41
   0   0   8 54702.8 3221.42  26
   0   0  -8 53447.8 3072.29  28
   0   0  -9-36.9358 91.0603  52
   0   0   9 134.875 101.812  49
   0   0  -9 109.027 115.669  51
   0   0   9-35.5744 107.415   1
   0   0  -9-28.0157 69.0690  41
   0   0   9-31.5822 77.8618  38
   0   0  -9 219.981 118.347  40
   0   0  -9 75.4776 120.114  55
   0   0   9-33.3143 88.7127  57
   0   0   9-32.7735 93.2983  44
   0   0 -10 10491.1 668.978  51
   0   0 -10 10344.8 671.678  52
   0   0  10 10492.7 659.228  44
   0   0  10 9280.64 600.414  38
   0   0 -10 10660.6 626.018  40
   0   0  10 10262.9 661.716  57
   0   0 -11-11.1155 35.3806   5
   0   1   0 5.92208 22.3113  58
   0  -1   0 15.9232 21.3783  61
   0  -1   0 29.5946 23.0815  27
   0   1   0 18.3723 26.8750  29
   0  -1  -1 5300.46 331.371  60
   0  -1  -1 5743.25 314.040  11
   0   1  -1 5312.68 303.203  10
   0  -1  -1 5802.86 303.009  15
   0   1  -1 5311.55 322.327  28
   0  -1   1 5703.65 333.231   7
   0  -1  -2 397102. 15812.7  60
   0  -1   2 412782. 15748.5  61
   0   1  -2 406625. 15792.8  28
   0  -1  -2 381453. 15733.8  15
   0  -1  -2 408332. 15774.2  11
   0   1   2 401368. 15772.8  13
   0  -1  -3 68248.4 3235.97  60
   0  -1   3 76729.3 3162.25  61
   0   1  -3 77099.4 3249.61  28
   0  -1  -3 73653.2 3156.11  15
   0   1   3 75999.9 3280.82  14
   0   1   3 70182.7 3181.96  13
   0  -1  -3 79785.0 3238.75   9
   0   1  -3 69603.8 3157.36  15
   0  -1   3 68558.9 3175.32  13
   0   1  -3 76905.1 3227.45  11
   0  -1  -3 75192.9 3202.77  11
   0   1   4 5530.01 468.497  61
   0  -1   4 5346.69 470.489  61
   0  -1  -4 5384.59 553.664  60
   0  -1  -4 4559.93 502.957  28
   0   1  -4 4538.81 494.714  28
   0   1   4 4943.02 543.066  14
   0   1  -4 5181.20 487.860  15
   0  -1   4 5056.48 495.236  13
   0  -1  -4 4847.41 456.498  15
   0   1  -4 5161.25 507.684  11
   0  -1  -4 5115.23 503.471  11
   0   1   4 5265.23 506.967  13
   0  -1  -4 5320.85 523.799   9
   0  -1  -5 28447.3 1639.79   9
   0   1   5 27054.2 1586.04  13
   0   1  -5 26493.5 1552.81  15
   0  -1  -5 30493.1 1670.83  11
   0   1   5 26806.8 1512.21  12
   0  -1  -5 28023.4 1534.04  15
   0  -1   5 28672.5 1610.06  13
   0   1  -5 25965.4 1605.17  11
   0  -1  -5 26227.7 1664.77  60
   0   1   5 23846.9 1301.76  56
   0  -1   5 27610.2 1503.00  61
   0   1   5 26357.3 1462.66  61
   0   1  -5 27160.2 1344.52  55
   0   1   5 26566.7 1261.56  57
   0  -1  -5 27852.4 1275.85  53
   0   1   5 28275.0 1300.73  49
   0  -1   5 27205.8 1290.61  49
   0   1  -5 27123.6 1333.81  52
   0  -1  -5 25198.0 1326.83  52
   0  -1   5 26243.1 1235.41  48
   0   1   5 26446.9 1266.44  44
   0   1   5 28699.7 1317.23  43
   0  -1   5 28385.0 1283.09  44
   0  -1   5 26915.1 1298.51  37
   0  -1  -5 25998.5 1306.72  41
   0   1   5 25170.2 1289.83  37
   0   1  -5 26444.6 1296.55  41
   0   1  -5 29449.3 1683.55  28
   0  -1  -5 27937.4 1654.86  28
   0   1  -6 94006.4 4414.50  15
   0  -1  -6 102407. 4585.61   9
   0   1   6 89895.1 4405.74  13
   0  -1  -6 102514. 4569.95  11
   0  -1  -6 94357.5 4329.56  15
   0   1   6 92003.2 4307.42  12
   0   1  -6 101430. 4582.01  11
   0  -1   6 95351.5 4444.19  13
   0   1   6 97908.1 3995.16  57
   0   1   6 87766.2 4216.42  61
   0   1  -6 108336. 4147.59  55
   0  -1   6 94526.5 4303.15  61
   0  -1   6 99779.8 4037.25  49
   0  -1  -6 91245.8 3960.51  53
   0   1  -6 97816.3 4093.80  52
   0  -1  -6 100296. 4116.73  52
   0   1   6 94044.1 4021.44  49
   0   1  -6 91086.9 3978.99   4
   0  -1   6 91379.7 4075.95   1
   0   1   6 89628.1 4054.39   1
   0  -1  -6 90728.4 3954.71   4
   0   1   6 95003.1 4036.60  43
   0  -1   6 93707.5 3949.36  48
   0  -1   6 101224. 4019.03  44
   0   1   6 97612.9 4007.61  44
   0   1   6 95807.7 3931.65  48
   0  -1  -6 91042.5 4037.60  41
   0   1   6 92277.1 4032.56  37
   0   1  -6 92633.9 4023.25  41
   0  -1  -6 103954. 4636.30  28
   0   1  -6 94180.9 4545.96  28
   0  -1   7 9089.72 941.809  13
   0   1  -7 10376.5 981.571  15
   0   1  -7 10964.8 1100.77  11
   0   1   7 8236.02 905.734  13
   0  -1  -7 10226.5 1068.33   9
   0  -1   7 10643.7 725.746  57
   0  -1   7 10924.8 954.994  61
   0   1   7 9052.42 844.728  61
   0   1  -7 11966.9 821.358  55
   0   1   7 12061.9 747.659  57
   0   1   7 12181.7 772.981  49
   0  -1  -7 12029.2 831.005  52
   0  -1   7 11581.3 759.692  49
   0   1  -7 11647.3 812.335  51
   0   1  -7 10883.5 787.710  52
   0  -1   7 11678.8 816.741   1
   0  -1  -7 10805.1 698.669   4
   0  -1  -7 11624.6 1147.93   8
   0   1  -7 11068.3 723.519   4
   0   1   7 11352.4 797.939   1
   0   1   7 11820.5 700.966  48
   0  -1   7 9994.92 682.524  48
   0   1   7 11723.7 751.239  44
   0  -1   7 12002.0 754.311  44
   0   1  -7 11733.2 760.119  41
   0   1   7 10076.1 734.407  37
   0   1  -7 11883.0 775.768  40
   0  -1   7 11270.8 762.812  38
   0  -1  -7 11217.8 767.069  41
   0  -1  -7 8862.29 1031.10  28
   0   1  -7 10719.8 1105.03  28
   0  -1  -8 49913.9 3108.77   9
   0  -1   8 57424.7 2608.33  57
   0   1   8 59265.1 2607.78  57
   0   1  -8 55935.1 2675.38  55
   0  -1  -8 56307.9 2678.37  52
   0   1  -8 55095.6 2660.48  52
   0   1  -8 55965.4 2674.00  51
   0   1   8 55887.4 2616.51  49
   0  -1   8 55990.4 2611.01  49
   0  -1  -8 59786.3 2704.37  51
   0   1  -8 60008.4 2566.98   4
   0  -1  -8 56318.1 3231.27   8
   0   1  -8 50768.4 3145.75   8
   0  -1   8 56614.4 2668.62   1
   0   1   8 57451.0 2663.32   1
   0   1   8 58388.9 2615.22  44
   0  -1   8 52048.0 2477.30  45
   0   1   8 53255.4 2503.58  48
   0  -1   8 57992.2 2609.40  44
   0  -1   8 54925.5 2546.50  48
   0  -1  -8 56738.2 2633.35  40
   0   1  -8 55296.3 2569.88  41
   0  -1   8 54264.0 2590.51  38
   0   1  -8 59729.1 2622.26  40
   0  -1  -8 53323.3 2585.06  41
   0   1   8 56682.8 2632.96  38
   0  -1  -8 57062.8 3202.54  28
   0   1   8 55506.1 3277.10  26
   0  -1  -9 3381.05 403.972  52
   0   1  -9 3484.02 412.299  52
   0  -1  -9 3905.71 429.926  51
   0   1   9 4059.13 417.988  49
   0   1  -9 4404.12 449.143  51
   0  -1   9 3976.09 409.360  49
   0   1  -9 3357.53 333.146   4
   0  -1   9 3579.49 410.513   1
   0   1  -9 3786.84 398.084   5
   0   1   9 3692.14 408.782   1
   0   1   9 3420.45 386.039  44
   0  -1   9 4497.22 426.307  44
   0  -1   9 2883.63 333.011  48
   0  -1  -9 3678.67 401.491  40
   0   1  -9 3726.65 363.060  41
   0  -1  -9 3670.56 376.525  41
   0   1   9 3846.47 399.263  38
   0  -1   9 3661.00 380.553  38
   0   1  -9 4066.54 397.771  40
   0  -1   9 3608.12 398.474  57
   0   1   9 4163.57 418.523  57
   0   1  -9 3590.63 413.246  55
   0  -1 -10 2138.28 275.334  51
   0  -1 -10 2705.83 306.818  52
   0   1  10 2962.70 312.145  49
   0   1 -10 3470.71 335.819  51
   0   1 -10 2710.08 304.382  52
   0   1  10 2714.45 303.117  44
   0  -1  10 3540.48 331.495  44
   0   1  10 2858.31 286.046  38
   0   1 -10 2923.39 272.474  40
   0  -1 -10 3342.62 306.517  40
   0   1  10 3310.54 321.107  57
   0   1 -10 2432.38 299.641  55
   0  -1  10 2777.70 307.025  57
   0   1 -10 2735.44 299.193   5
   0  -2   0 204743. 7917.98  61
   0  -2   0 193601. 7927.85  27
   0   2   0 204335. 7939.65  29
   0  -2   0 200063. 7909.60   6
   0  -2   1 12506.6 615.651  61
   0  -2  -1 13350.4 662.180  60
   0  -2  -1 11551.8 609.482   9
   0  -2   1 12024.5 629.386  26
   0   2   1 12326.0 535.940  24
   0  -2  -2 65992.4 2741.97  60
   0  -2  -2 63390.5 2676.85   9
   0   2   2 63166.8 2683.83  13
   0  -2  -2 64345.3 2663.18  11
   0   2   2 61646.9 2639.92  12
   0  -2  -2 61685.1 2614.97  15
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   1   8  -9 2890.35 283.005   4
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   1   8  -9 2675.45 300.741  39
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   1   8  -7 1936.29 271.262   3
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   1   8  -7 1969.66 314.565   4
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   1   8  -7 1880.31 315.354  55
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   1   8  -6 97870.7 4185.13   4
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   1   8  -6 96270.8 4243.37  42
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   2   9   3 40744.6 2436.57  13
   2   9   3 39096.9 2381.82  12
   2   9   3 37906.4 2336.30  10
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   2  -9   3 38389.9 1908.49   1
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   2  -9   3 39556.0 2356.71   7
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   2   9   4 3073.87 551.586  10
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   2  -9   4 2121.14 325.889   1
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   2   9   4 3113.24 390.456  56
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   2   9   6 329.430 142.952  49
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   2   9   6 174.622 105.978   2
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   2  -9   7 10443.4 724.144   1
   2   9   7 11269.4 691.056   2
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   2   9   7 10665.3 748.902  56
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   2   9   7 10334.2 678.254  57
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   2  -9   7 10714.8 717.505  48
   2   9   7 11269.6 743.529  43
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   2   9   8 1316.82 165.509  57
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   2   9   8 1016.24 174.567  49
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   2   9   8 1301.78 184.414  43
   2  -9   8 1635.70 207.919  45
   2   9   8 1306.77 178.202  44
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   2  -9   8 1506.02 199.134  47
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   2   9   8 1233.83 157.698   2
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   2  10  -8 160.208 76.0484   4
   2 -10  -8 22.8572 65.1112  55
   2 -10  -8 96.2401 83.9194  52
   2  10  -8 22.5791 71.9024  50
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   2  10  -8 23.7707 71.8128  42
   2  10  -8 23.8710 83.2606  39
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   2  10  -7 673.435 157.055  51
   2 -10  -7 636.707 190.709  52
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   2  10  -7 701.075 186.415  42
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   2  10  -7 604.170 181.205  39
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   2  10  -7 850.494 183.838   4
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  -2  10   6 40340.7 1998.40  16
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  -2 -10   6 41508.1 1931.70  16
  -2 -10   6 36562.1 1912.64  47
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  -2 -10   6 40691.7 2024.54  45
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   2  10  -6 41676.6 2080.71  39
   2  10  -6 42062.7 2063.26  42
   2 -10  -6 41319.7 2023.40  41
   2  10  -6 42954.2 2008.41   4
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   2  10  -6 40101.4 1903.69   3
   2 -10  -5 23513.2 1859.91   8
   2  10  -5 23707.1 1887.78   9
   2  10  -5 26076.7 1909.92  11
   2  10  -5 24952.0 1313.18   3
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   2  10  -5 24995.5 1349.48  51
  -2  10   5 23372.6 1358.14  16
  -2  10   5 28266.3 1509.01  17
  -2  10   5 24082.7 1323.23  19
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  -2  10   5 25679.7 1350.43  43
  -2 -10   5 25490.6 1385.02  46
  -2 -10   5 28238.7 1467.41  48
  -2 -10   5 28535.8 1466.71  45
  -2  10   5 26178.2 1484.19  37
   2  10  -5 26021.4 1452.66  39
   2  10  -5 25674.4 1442.45  42
   2 -10  -5 26646.7 1445.05  41
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   2 -10  -4 37579.3 2417.87   8
   2  10  -4 37896.4 2321.45  10
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  -2 -10   4 40085.0 1968.85   1
  -2  10   4 37929.5 1845.52   2
   2  10  -4 40663.3 1841.02   3
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   2 -10  -4 37909.5 2509.51  60
  -2  10   4 36168.1 1880.72  16
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   2 -10  -3 145057. 6532.92   8
  -2  10   3 149540. 5970.71   2
  -2 -10   3 131207. 5966.46   1
   2  10  -3 144313. 5872.33   3
   2  10  -3 150510. 6811.94  58
  -2 -10   3 142885. 5975.56  54
   2 -10  -3 139935. 6709.11  60
   2  10  -3 139896. 6030.14  50
  -2  10   3 141273. 6042.65  50
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  -5  -7  -1 516.829 156.302  36
  -5  -7  -1 318.925 91.9466  21
  -5   7  -1 436.083 140.629  22
  -5   7  -1 364.787 150.592  17
  -5   7  -1 390.588 164.443  25
  -5  -7  -1 338.239 133.855  35
  -5  -7  -2 17648.5 932.443  36
  -5   7  -2 14991.5 935.814  17
  -5  -7  -2 15487.3 807.649  21
  -5  -7  -2 16999.1 942.428  35
  -5  -7  -3 417.277 108.442  36
  -5   7  -3 639.346 148.370  17
  -5  -7  -3 658.696 149.685  35
  -5   7  -4 1641.98 202.146  22
   5   7   4 1282.68 126.649   2
  -5   7  -5 11043.0 544.029  22
  -5  -8   5 1358.23 150.466  20
  -5  -8   4 10264.6 604.524  16
  -5  -8   3 3085.75 313.041  36
  -5   8   3 3109.24 323.416  25
  -5  -8   3 3616.94 354.143  20
  -5  -8   3 3109.03 312.464  16
  -5   8   2 390.070 154.134  25
  -5  -8   2 112.786 102.540  36
  -5  -8   2 185.724 103.638  20
  -5  -8   2 125.943 98.4128  16
  -5   8   1 7098.65 561.829  17
  -5   8   1 8357.44 623.449  25
  -5  -8   1 7829.28 560.020  35
  -5   8   0 979.775 151.651  22
  -5   8   0 913.990 199.573  17
   5   8   0 581.277 137.221  49
  -5  -8   0 970.522 189.839  35
  -5  -8   0 756.178 185.488  36
  -5   8  -1 110.820 80.4343  22
  -5   8  -1-55.3931 92.4571  17
  -5   8  -1 56.0965 123.054  25
  -5  -8  -1-27.1390 77.2613  35
  -5  -8  -1 77.5559 93.8174  36
  -5   8  -2 15315.2 887.966  17
  -5  -8  -2 14523.5 832.399  36
  -5   8  -3 328.250 115.161  17
  -5  -8  -3 173.762 80.3984  35
  -5  -8  -3 132.810 58.6477  36
  -5   8  -4 26244.1 1201.02  22
  -5   9   4 16507.5 888.978  25
  -5  -9   4 25040.2 979.233  16
  -5  -9   3 2894.48 281.990  20
  -5  -9   3 2308.25 254.198  16
  -5   9   3 2789.80 279.999  25
  -5  -9   3 2597.58 262.404  36
  -5  -9   2 17252.1 891.856  20
  -5  -9   2 15205.2 880.930  16
  -5   9   2 17252.1 933.715  25
  -5  -9   2 16690.5 921.122  36
  -5   9   1 1468.92 217.911  17
  -5  -9   1 1421.48 211.279  35
  -5   9   0 17865.1 935.194  17
  -5  -9   0 17339.0 927.725  36
  -5   9   0 18298.8 954.415  25
  -5  -9   0 17430.1 934.486  35
  -5   9  -1 2270.93 219.514  22
  -5   9  -1 1719.08 231.178  17
   5   9   1 1366.09 183.261  49
  -5  -9  -1 1833.19 229.553  36
  -5   9  -1 1751.13 235.349  25
  -5  -9  -1 1741.77 235.695  35
  -5  -9  -2 13213.7 730.174  36
  -5   9  -2 14007.0 795.880  17
  -5   9  -3 152.605 76.8213  22
  -5   9  -3-16.3848 77.3739  17
  -5  10   3-15.1890 61.1503  25
  -5 -10   3-14.5505 62.1333  16
  -5 -10   3 13.5592 52.8556  20
  -5 -10   2 1956.66 193.082  20
  -5  10   2 1738.72 200.825  17
  -5 -10   2 1798.68 204.862  16
  -5  10   2 1673.66 211.273  25
  -5 -10   2 1834.04 213.774  36
  -5  10   1 1431.15 190.593  17
  -5 -10   1 1599.22 203.259  35
  -5 -10   1 1321.72 187.677  36
  -5  10   0 1602.66 204.003  17
  -5  10   0 1291.09 190.582  25
  -5 -10   0 1559.21 201.669  35
  -5 -10   0 1378.13 182.965  36
  -5  10  -1 620.578 133.776  17
  -5 -10  -1 615.014 128.124  35
  -5 -10  -1 810.249 130.126  36
  -5  10  -2 5867.94 402.980  17
  -5  10  -2 6285.65 371.043  22
  -5  10  -3 3376.83 251.149  17
  -5  10  -3 3488.71 237.521  22
  -5  11   2 13664.5 706.023  17
  -5 -11   2 16227.8 728.191  16
  -5  11   1 42.7095 49.6474  17
  -5  11   1 15.1194 48.1330  25
  -5  11   0 24482.4 1129.09  17
  -5  11   0 24103.9 1123.26  25
  -5  11  -1 459.751 97.7682  17
  -5  11  -2 5687.17 348.455  17
  -5  12   1 124.029 49.1988  25
  -6   0   1 49.7814 62.5206  21
  -6   0   0 53179.4 2286.18  21
  -6   0  -1-68.1071 82.2291  21
  -6   0  -2 17406.1 858.582  21
  -6  -1   1 3871.87 303.853  21
  -6  -1   0 6957.00 448.307  21
  -6  -1  -1 7846.61 484.021  21
  -6  -1  -2 259.295 81.4920  21
  -6   1  -2 308.950 70.4199  22
  -6  -2   3 728.326 99.3581  20
  -6  -2   2 3915.34 269.722  20
  -6   2   1 2239.16 209.394  21
  -6  -2   1 1917.01 198.260  21
  -6   2   0 9127.96 524.909  21
  -6  -2   0 9594.56 536.462  21
  -6   2   0 9579.80 510.423  22
  -6   2  -1 523.565 102.956  21
  -6  -2  -1 518.626 104.498  21
  -6   2  -2 9392.78 522.071  21
  -6  -2  -2 10353.3 537.837  21
  -6   2  -2 10925.1 528.144  22
  -6   3   0 10081.9 540.251  21
  -6  -3   0 10198.5 546.157  21
  -6   3   0 11098.8 543.719  22
  -6   3  -1 15021.0 715.273  21
  -6  -3  -1 13574.8 709.956  21
  -6   3  -2 746.100 102.044  22
  -6  -4   0 6495.13 344.190  21
  -6   4   0 7155.42 354.503  22
  -6   4  -1 2658.48 198.916  22
   0   0   0    0.00    0.00   0
TITL exp_1876 in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   4.956740  15.975665   8.769326  90.0000  91.8347  90.0000
ZERR    3.00   0.000058   0.000142   0.000070   0.0000   0.0009   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 33.00 30.00 3.00 3.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              60419
_shelx_res_file
;
TITL exp_1876_auto in P2(1)/n
    exp_1876.res
    created by SHELXL-2018/3 at 16:06:57 on 16-Dec-2024
CELL 1.54184 4.95674 15.975665 8.769326 90 91.8347 90
ZERR 2 0.000058 0.000142 0.00007 0 0.0009 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H F O S
UNIT 16 24 12 12 4
L.S. 4
PLAN  1
TEMP 100.0(2)
CONF
BOND
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\exp_1876.hkl">
REM </olex2.extras>
WGHT    0.030900    0.458500
EXTI    0.001404
FVAR       8.19649
S1    5    0.092908    0.778080    0.459063    11.00000    0.01546    0.01924 =
         0.01201   -0.00071    0.00031   -0.00059
O2    4   -0.061014    0.759208    0.589240    11.00000    0.01967    0.02785 =
         0.01593   -0.00097    0.00397   -0.00269
F1    3    0.430600    0.561643    0.376970    11.00000    0.04608    0.02211 =
         0.03963   -0.00298    0.00973    0.00748
O3    4   -0.044762    0.790343    0.315103    11.00000    0.02002    0.02751 =
         0.01507   -0.00007   -0.00322    0.00192
F3    3    0.034741    0.608293    0.320086    11.00000    0.04418    0.02976 =
         0.04177   -0.00921   -0.01777   -0.00680
O1    4    0.263403    0.857050    0.502495    11.00000    0.02304    0.01887 =
         0.01390   -0.00091    0.00090   -0.00302
F2    3    0.149289    0.582538    0.553492    11.00000    0.06002    0.02453 =
         0.02905    0.00171    0.01601   -0.01086
C2    1    0.349127    0.700953    0.440753    11.00000    0.01747    0.01964 =
         0.01520    0.00097    0.00002   -0.00010
AFIX  23
H2A   2    0.454759    0.714218    0.352720    11.00000   -1.20000
H2B   2    0.468983    0.702865    0.530318    11.00000   -1.20000
AFIX   0
C3    1    0.392758    0.903487    0.378091    11.00000    0.02621    0.01869 =
         0.01584    0.00239    0.00413    0.00020
AFIX  23
H3A   2    0.257233    0.930849    0.313282    11.00000   -1.20000
H3B   2    0.495829    0.865631    0.316016    11.00000   -1.20000
AFIX   0
C1    1    0.237657    0.613427    0.422992    11.00000    0.02823    0.02127 =
         0.01872   -0.00113    0.00075   -0.00054
C4    1    0.576422    0.967573    0.453981    11.00000    0.01913    0.01755 =
         0.02190    0.00082    0.00286    0.00079
AFIX  23
H4A   2    0.676828    0.996148    0.376376    11.00000   -1.20000
H4B   2    0.705368    0.939016    0.521290    11.00000   -1.20000
AFIX   0
HKLF 4
REM  exp_1876_auto in P2(1)/n
REM wR2 = 0.0676, GooF = S = 1.088, Restrained GooF = 1.088 for all data
REM R1 = 0.0268 for 1377 Fo > 4sig(Fo) and 0.0274 for all 1419 data
REM 101 parameters refined using 0 restraints
END
WGHT      0.0309      0.4585
REM Highest difference peak  0.373,  deepest hole -0.377,  1-sigma level  0.057
Q1    1   0.2303  0.7350  0.4454  11.00000  0.05    0.37
;
_shelx_res_checksum              61053
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S S1 0.09291(7) 0.77808(2) 0.45906(4) 0.01557(13) Uani d 1 . .
O O2 -0.0610(2) 0.75921(7) 0.58924(12) 0.0211(2) Uani d 1 . .
F F1 0.4306(2) 0.56164(6) 0.37697(12) 0.0358(3) Uani d 1 . .
O O3 -0.0448(2) 0.79034(7) 0.31510(12) 0.0209(2) Uani d 1 . .
F F3 0.0347(2) 0.60829(6) 0.32009(12) 0.0390(3) Uani d 1 . .
O O1 0.2634(2) 0.85705(6) 0.50250(11) 0.0186(2) Uani d 1 . .
F F2 0.1493(2) 0.58254(6) 0.55349(11) 0.0376(3) Uani d 1 . .
C C2 0.3491(3) 0.70095(9) 0.44075(16) 0.0174(3) Uani d 1 . .
H H2A 0.454759 0.714218 0.352720 0.021 Uiso calc 1 . .
H H2B 0.468983 0.702865 0.530318 0.021 Uiso calc 1 . .
C C3 0.3928(3) 0.90349(9) 0.37809(16) 0.0202(3) Uani d 1 . .
H H3A 0.257233 0.930849 0.313282 0.024 Uiso calc 1 . .
H H3B 0.495829 0.865631 0.316016 0.024 Uiso calc 1 . .
C C1 0.2377(3) 0.61343(10) 0.42299(17) 0.0227(3) Uani d 1 . .
C C4 0.5764(3) 0.96757(9) 0.45398(16) 0.0195(3) Uani d 1 . .
H H4A 0.676828 0.996148 0.376376 0.023 Uiso calc 1 . .
H H4B 0.705368 0.939016 0.521290 0.023 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 0.0155(2) 0.0192(2) 0.0120(2) -0.00059(12) 0.00031(13) -0.00071(11)
O2 0.0197(5) 0.0278(6) 0.0159(5) -0.0027(4) 0.0040(4) -0.0010(4)
F1 0.0461(6) 0.0221(5) 0.0396(6) 0.0075(4) 0.0097(5) -0.0030(4)
O3 0.0200(5) 0.0275(5) 0.0151(5) 0.0019(4) -0.0032(4) -0.0001(4)
F3 0.0442(6) 0.0298(5) 0.0418(6) -0.0068(5) -0.0178(5) -0.0092(4)
O1 0.0230(5) 0.0189(5) 0.0139(5) -0.0030(4) 0.0009(4) -0.0009(4)
F2 0.0600(7) 0.0245(5) 0.0291(5) -0.0109(5) 0.0160(5) 0.0017(4)
C2 0.0175(7) 0.0196(7) 0.0152(7) -0.0001(5) 0.0000(5) 0.0010(5)
C3 0.0262(8) 0.0187(7) 0.0158(7) 0.0002(6) 0.0041(6) 0.0024(5)
C1 0.0282(8) 0.0213(7) 0.0187(7) -0.0005(6) 0.0007(6) -0.0011(6)
C4 0.0191(7) 0.0176(7) 0.0219(7) 0.0008(6) 0.0029(6) 0.0008(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -1 0 0.1210
0 10 0 0.0134
0 -10 0 0.0134
0 3 5 0.0367
1 -3 -5 0.0684
-3 1 -1 0.1046
1 -3 -5 0.0824
0 1 -6 0.0554
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
O2 S1 O3 . . 118.93(7) ?
O2 S1 O1 . . 105.98(6) ?
O2 S1 C2 . . 109.12(7) ?
O3 S1 O1 . . 110.16(6) ?
O3 S1 C2 . . 109.69(7) ?
O1 S1 C2 . . 101.50(6) ?
C3 O1 S1 . . 117.98(9) ?
S1 C2 H2A . . 109.0 ?
S1 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
C1 C2 S1 . . 112.99(11) ?
C1 C2 H2A . . 109.0 ?
C1 C2 H2B . . 109.0 ?
O1 C3 H3A . . 110.4 ?
O1 C3 H3B . . 110.4 ?
O1 C3 C4 . . 106.49(11) ?
H3A C3 H3B . . 108.6 ?
C4 C3 H3A . . 110.4 ?
C4 C3 H3B . . 110.4 ?
F1 C1 C2 . . 109.96(13) ?
F3 C1 F1 . . 106.82(12) ?
F3 C1 F2 . . 107.28(13) ?
F3 C1 C2 . . 113.13(13) ?
F2 C1 F1 . . 106.74(13) ?
F2 C1 C2 . . 112.55(12) ?
C3 C4 C4 . 3_676 112.96(15) ?
C3 C4 H4A . . 109.0 ?
C3 C4 H4B . . 109.0 ?
C4 C4 H4A 3_676 . 109.0 ?
C4 C4 H4B 3_676 . 109.0 ?
H4A C4 H4B . . 107.8 ?
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 O2 . 1.4255(11) ?
S1 O3 . 1.4292(10) ?
S1 O1 . 1.5589(10) ?
S1 C2 . 1.7804(15) ?
F1 C1 . 1.3367(19) ?
F3 C1 . 1.3321(18) ?
O1 C3 . 1.4820(17) ?
F2 C1 . 1.3331(18) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C2 C1 . 1.510(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3 C4 . 1.510(2) ?
C4 C4 3_676 1.529(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
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 O2 4_566 0.97 2.35 3.1930(10) 145 yes
C2 H2B O2 1_455 0.97 2.54 3.2970(10) 135 yes
C2 H2B O3 4_565 0.97 2.50 3.3110(10) 141 yes
C3 H3B O3 1_455 0.97 2.58 3.3830(10) 141 yes
C3 H3B F2 4_565 0.97 2.58 3.1620(10) 153 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
S1 O1 C3 C4 . . . . -171.49(9) ?
S1 C2 C1 F1 . . . . 166.56(10) ?
S1 C2 C1 F3 . . . . 47.22(16) ?
S1 C2 C1 F2 . . . . -74.59(15) ?
O2 S1 O1 C3 . . . . -165.37(10) ?
O2 S1 C2 C1 . . . . 59.26(12) ?
O3 S1 O1 C3 . . . . -35.49(12) ?
O3 S1 C2 C1 . . . . -72.64(12) ?
O1 S1 C2 C1 . . . . 170.85(10) ?
O1 C3 C4 C4 . . . 3_676 -63.54(18) ?
C2 S1 O1 C3 . . . . 80.68(11) ?

_cod_database_fobs_code 2312759