#------------------------------------------------------------------------------
#$Date: 2024-12-10 04:51:12 +0200 (Tue, 10 Dec 2024) $
#$Revision: 296811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312733.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_2312733
loop_
_publ_author_name
'Hollenwäger, Dirk'
'Bockmair, Valentin'
'Kornath, Andreas J.'
_publ_section_title
;
 The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and
 their protonated species.
;
_journal_coeditor_code           OJ3025
_journal_issue                   1
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624011653
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C6 H9 O4 +, B F4 -, 2H F'
_chemical_formula_moiety         'C6 H9 O4 +, B F4 -, 2(F H)'
_chemical_formula_sum            'C6 H11 B F6 O4'
_chemical_formula_weight         271.96
_chemical_name_systematic
;
1,4-Dimethoxy-4-oxobut-2-en-1-ylidene]oxidanium tetrafluoroborate--hydrogen
fluoride (1/2)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8759(5)
_cell_length_b                   11.8899(4)
_cell_length_c                   14.6252(7)
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      31.8510
_cell_measurement_theta_min      2.6910
_cell_volume                     2239.02(16)
_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
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7514
_diffrn_reflns_theta_full        23.811
_diffrn_reflns_theta_max         23.811
_diffrn_reflns_theta_min         2.716
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+2.1459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1478
_reflns_number_total             1717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oj3025.cif
_cod_data_source_block           VI
_cod_database_code               2312733
_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   0.949
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_file
;
   0   0  -2 42349.8 251.311   4
   0   0  -2 39639.4 245.496   1
   0   0  -3 15.3075 16.7682   1
   0   0  -4 86317.5 513.356   1
   0   0  -5 3.92205 22.1583   1
   0   0  -6 16022.0 272.358   1
   0   0  -7 218.001 49.7042   1
   0   0  -8 75663.7 687.827   1
   0   0  -9 98.6079 39.6123   1
   0   0 -10 14903.1 354.077   1
   0   0 -11 104.517 49.4359   1
   0   0 -12 4404.89 210.946   1
   0   0 -13 98.5003 51.6020   1
   0   0 -14 2590.86 186.851   1
   0   0 -15 9.05981 39.7679   1
   0   0  16 72.5444 62.2417   2
   0   0 -16 12.9812 43.9926   1
   0   0 -17 79.4645 63.8006   1
   0   0  17-59.2006 84.9628   2
   0   0  18 7.47873 75.0442   2
   0   0  19 28.9695 80.5221   2
   0   0  20 90.6115 84.9403   2
  -1   0  -2 48.3533 18.0706   4
  -1   0  -3 6.94211 19.2048   4
   1   0  -3 25.8518 24.9670   1
  -1   0  -4 3436.91 115.332   4
  -1   0  -4 2998.82 99.8559   1
   1   0  -4 3352.06 112.842   1
  -1   0  -5 51.1695 29.0900   4
   1   0  -5 6.23225 23.1214   1
  -1   0  -5 11.9839 24.1664   1
  -1   0  -6 119.880 38.0247   4
  -1   0  -6 153.341 37.2350   1
   1   0  -6 126.602 37.5774   1
  -1   0  -7-10.0966 31.9315   4
  -1   0  -7 17.6657 29.7294   1
   1   0  -7 84.7336 33.9925   1
   1   0  -8 1699.99 110.057   1
  -1   0  -8 1679.92 106.333   1
  -1   0  -9 9.93581 34.3389   1
   1   0  -9 7.45535 32.3418   1
  -1   0 -10 170.686 48.5706   1
   1   0 -10 188.849 52.4462   1
   1   0 -11 90.2589 55.5981   1
  -1   0 -11-27.2416 34.5303   1
  -1   0 -12 14777.1 381.085   1
   1   0 -12 13951.6 390.968   1
  -1   0 -13 294.537 82.9160   1
   1   0 -13 308.597 92.5013   1
  -1   0 -14 15250.3 424.103   1
   1   0 -14 13827.7 434.378   1
  -1   0  15-113.282 84.6218   2
  -1   0 -15-22.9349 43.9855   1
  -1   0  16 57.5247 75.5570   2
  -1   0 -16 76.7276 58.0336   1
  -1   0 -17-24.9118 44.2207   1
  -1   0  17 66.1201 70.3959   2
   1   0  18-159.072 104.452   2
  -1   0  18 137.113 83.2901   2
  -1   0  19-0.97846 70.5697   2
   1   0  19 45.0208 83.1220   2
  -1   0  20 146.922 105.257   2
   1   0  20-65.2972 92.9985   2
  -2   0   0 7822.86 105.590   2
  -2   0   0 8365.02 130.815   4
  -2   0   1 137.684 21.0233   2
  -2   0  -1 132.551 24.2721   4
  -2   0   1 155.479 24.0289   4
  -2   0   2 2858.54 83.3507   2
  -2   0  -2 2591.59 91.0408   4
  -2   0  -3 48.5720 26.5981   4
  -2   0   3 34.9776 26.5080   2
  -2   0   4 1736.33 92.9247   2
  -2   0  -4 1467.17 85.1348   4
  -2   0  -5-11.8357 33.0103   4
  -2   0   5-69.1909 41.0082   2
  -2   0  -6 1553.31 100.644   4
  -2   0  -6 1433.39 85.8620   1
  -2   0  -7-28.1158 39.9369   4
  -2   0  -7 0.78833 28.8683   1
  -2   0  -8 12621.7 307.088   4
  -2   0  -8 12333.0 279.125   1
   2   0  -8 11951.8 312.408   1
  -2   0  -9 11.6038 38.4610   4
  -2   0  -9 31.0114 33.9463   1
   2   0  -9 48.7554 47.1147   1
   2   0 -10 348.461 77.6870   1
  -2   0 -10 452.912 68.7564   1
  -2   0 -11 23.0618 33.5562   1
  -2   0  11 16.1914 60.9661   2
  -2   0  12 239.779 68.7364   2
  -2   0 -12 375.473 68.7449   1
  -2   0  13 16.2526 62.8704   2
  -2   0 -13 11.2267 39.0432   1
  -2   0 -14 9316.50 330.170   1
  -2   0  14 8903.34 383.320   2
  -2   0  15 66.3237 65.0703   2
  -2   0 -15 63.1524 66.3984   1
  -2   0 -16 1380.11 141.902   1
  -2   0  16 1186.26 158.869   2
  -2   0  17-18.3322 72.4957   2
  -2   0  18 215.375 108.217   2
  -2   0  19 11.1523 63.6989   2
   2   0  19-24.0789 69.5598   2
   2   0  20-51.8615 74.8625   2
  -2   0  20-54.6167 65.8335   2
  -3   0   0 221.368 34.3318   4
  -3   0   1 70.5017 25.8752   2
  -3   0  -1 29.5559 23.3416   4
  -3   0   1 17.8950 21.9639   4
  -3   0   2 75997.7 468.931   2
  -3   0  -2 75838.9 550.940   4
  -3   0   3 1.46595 28.8461   2
  -3   0  -3-44.2953 28.9695   4
  -3   0   4 1393.63 85.0487   2
  -3   0  -4 1552.30 96.5015   4
  -3   0  -5 29.1263 36.7743   4
  -3   0   5 79.0303 39.8967   2
  -3   0   6 36608.2 488.935   2
  -3   0  -6 36464.2 492.748   4
  -3   0  -7 47.6978 45.1522   4
  -3   0   7-28.6315 46.3488   2
  -3   0  -7 0.53361 34.7941   1
  -3   0   8 2632.76 156.593   2
  -3   0  -8 2608.82 149.851   4
  -3   0  -8 2453.74 132.914   1
  -3   0  -9 11.0013 38.7859   4
  -3   0  -9 10.3022 30.4701   1
  -3   0   9 30.2960 50.3737   2
  -3   0 -10 109.162 52.5877   4
  -3   0  10 65.2403 51.8555   2
  -3   0 -10 113.197 39.0188   1
  -3   0 -11-14.5944 37.9846   4
  -3   0  11 35.0400 58.5834   2
  -3   0 -11-43.4850 35.7349   1
  -3   0  12 5590.12 282.046   2
  -3   0 -12 5582.78 238.743   1
  -3   0  13 104.746 79.7797   2
  -3   0 -13 9.71243 41.7731   1
  -3   0 -14 456.512 81.1135   1
  -3   0  14 603.546 118.030   2
  -3   0 -15-17.3377 37.5971   1
  -3   0  15 4.66971 72.9411   2
  -3   0 -16 109.170 53.7565   1
  -3   0  16 15.1078 67.5149   2
  -3   0  17-10.4957 74.1712   2
  -3   0  18 228.421 94.5896   2
  -3   0  19 199.436 103.117   2
  -3   0  20 565.251 144.517   2
   3   0  20 476.760 128.992   2
  -4   0   0 73702.2 551.989   4
  -4   0   1 26.5583 23.2295   2
  -4   0  -1 25.1888 33.2939   4
  -4   0   1 33.1098 28.4858   4
  -4   0   2 66997.8 483.959   2
  -4   0  -2 66336.4 575.425   4
  -4   0   2 65183.0 509.049   4
  -4   0   3 100.020 35.0588   2
  -4   0  -3-24.6420 28.5505   4
  -4   0   4 1218.16 81.8282   2
  -4   0  -4 1123.12 88.1863   4
  -4   0  -5-15.8461 36.1977   4
  -4   0   5-23.9221 39.3364   2
  -4   0   6 15490.1 324.132   2
  -4   0  -6 16332.9 354.078   4
  -4   0  -7 47.9192 35.5282   4
  -4   0   7-4.17860 37.6664   2
  -4   0   8 17365.9 393.991   2
  -4   0  -8 18123.9 407.070   4
  -4   0  -9 8.99659 36.2937   4
  -4   0  -9-2.11995 29.6083   1
  -4   0   9-5.64116 44.7647   2
  -4   0  10 4293.12 224.594   2
  -4   0 -10 4507.49 224.842   4
  -4   0 -10 4880.56 211.923   1
  -4   0 -11-18.0277 41.2940   4
  -4   0 -11 10.3350 37.4082   1
  -4   0  11 134.571 71.4461   2
  -4   0 -12 897.719 121.340   4
  -4   0 -12 947.250 109.240   1
  -4   0  12 969.310 127.840   2
  -4   0 -13-29.2235 42.9467   1
  -4   0  13 22.2983 69.0374   2
  -4   0 -14 2683.54 180.684   1
  -4   0  14 2477.12 213.473   2
  -4   0 -15 107.519 56.4583   1
  -4   0  15 60.7727 71.5499   2
  -4   0  16 56.6916 67.1139   2
  -4   0 -16 8.54529 38.8715   1
  -4   0  17 64.6706 78.0406   2
  -4   0  18 104.640 88.1593   2
  -4   0  19 159.086 107.970   2
  -4   0  20 82.6820 99.6327   2
   4   0  20 54.0245 71.0313   2
  -5   0   0 27.5318 32.7447   4
  -5   0   1 68.7049 30.6019   2
  -5   0  -1-20.0372 31.7156   4
  -5   0   1 50.3751 32.5229   4
  -5   0   2 25958.3 330.109   2
  -5   0   2 25924.7 356.047   4
  -5   0  -2 26274.6 399.556   4
  -5   0   3 72.5563 44.0865   2
  -5   0  -3 55.9348 41.8612   4
  -5   0   3-8.41354 26.6368   4
  -5   0   4 9222.37 226.259   2
  -5   0  -4 8742.30 252.300   4
  -5   0   5-19.2119 36.3732   2
  -5   0  -5-23.0357 39.1207   4
  -5   0   6 59928.6 657.985   2
  -5   0  -6 59953.9 716.668   4
  -5   0   7 59.3251 46.0249   2
  -5   0  -7 31.5454 44.1167   4
  -5   0   8 4155.68 198.822   2
  -5   0  -8 4588.07 219.822   4
  -5   0  -9-37.2649 39.5407   4
  -5   0   9 25.9087 53.0000   2
  -5   0  10 18270.2 460.681   2
  -5   0 -10 18672.3 475.033   4
  -5   0 -10 16239.9 377.433   1
  -5   0 -11-14.6190 47.2302   4
  -5   0  11 73.2473 67.9314   2
  -5   0 -11-66.5291 46.9269   1
  -5   0 -12 436.671 88.7059   4
  -5   0 -12 469.710 83.3651   1
  -5   0  12 393.557 93.7358   2
  -5   0 -13-7.33402 52.1848   4
  -5   0 -13 49.8927 39.0171   1
  -5   0  13 7.86383 68.7088   2
  -5   0 -14 1563.60 144.065   1
  -5   0  14 1444.98 161.920   2
  -5   0  15 74.0790 77.0909   2
  -5   0 -15 13.0444 37.6443   1
  -5   0  16 361.301 115.042   2
  -5   0  17-86.9619 92.8596   2
  -5   0  18 116.210 70.7025   2
  -5   0  19 7.04057 76.6265   2
  -5   0  20 1468.97 207.213   2
  -6   0   0 120507. 870.221   4
  -6   0   1-29.3242 32.9366   2
  -6   0  -1 76.2501 43.2698   4
  -6   0   1 32.4749 37.2573   4
  -6   0   2 21825.3 322.420   2
  -6   0  -2 22263.2 398.758   4
  -6   0   2 22344.5 367.566   4
  -6   0   3-53.1212 33.1141   2
  -6   0  -3-8.25433 45.5127   4
  -6   0   3-40.9520 33.2883   4
  -6   0   4 11284.4 263.760   2
  -6   0   4 11588.1 265.035   4
  -6   0  -4 11927.2 315.629   4
  -6   0   5-29.0067 43.1996   2
  -6   0  -5-75.1246 47.6637   4
  -6   0   5 3.91900 31.0227   4
  -6   0   6 3638.98 171.343   2
  -6   0  -6 3494.96 188.774   4
  -6   0   7-12.1133 40.3124   2
  -6   0  -7 6.35173 45.9286   4
  -6   0   8 8432.99 289.267   2
  -6   0  -8 9039.75 322.927   4
  -6   0   9-9.32486 47.9687   2
  -6   0  -9-11.7149 42.6492   4
  -6   0  10 15594.6 434.205   2
  -6   0 -10 15743.5 453.765   4
  -6   0  11 17.2802 56.4758   2
  -6   0 -11 162.067 69.9910   4
  -6   0 -11 17.3792 45.7887   1
  -6   0  12 2310.82 195.372   2
  -6   0 -12 2219.74 188.821   4
  -6   0 -12 2056.79 157.952   1
  -6   0  13 85.2911 75.2194   2
  -6   0 -13 2.86166 48.9939   4
  -6   0 -13-43.7119 45.4283   1
  -6   0  14 229.694 87.0340   2
  -6   0 -14 180.936 72.2159   4
  -6   0 -14 258.468 65.5671   1
  -6   0  15-3.94326 63.9796   2
  -6   0 -15 55.7473 61.7187   1
  -6   0  16 1283.90 168.418   2
  -6   0  17 59.2696 80.1529   2
  -6   0  18 443.166 130.669   2
  -6   0  19 48.6222 76.9886   2
  -6   0  20-6.81960 84.2329   2
  -7   0   0 2.42776 35.9665   4
  -7   0  -1 21.8202 33.8004   4
  -7   0   1-45.9879 39.9687   4
  -7   0   2 37819.2 451.099   2
  -7   0   2 37490.9 512.305   4
  -7   0  -2 38131.6 562.817   4
  -7   0   3 0.59735 32.2514   2
  -7   0  -3 25.5021 48.2385   4
  -7   0   3 21.5721 36.5510   4
  -7   0   4 63774.8 648.776   2
  -7   0  -4 65858.2 782.037   4
  -7   0   4 63773.1 663.733   4
  -7   0   5 117.478 46.3836   2
  -7   0  -5 2.08193 45.0909   4
  -7   0   5 7.49010 30.3912   4
  -7   0   6 23571.1 444.528   2
  -7   0   6 22824.0 409.094   4
  -7   0  -6 22658.1 499.260   4
  -7   0   7 52.9105 55.1825   2
  -7   0  -7 15.9680 45.6189   4
  -7   0   8 3844.73 200.418   2
  -7   0  -8 3899.54 222.110   4
  -7   0   9 49.8318 58.7198   2
  -7   0  -9 7.58838 46.5748   4
  -7   0  10 739.204 112.094   2
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   2  -1  -4 10020.8 225.734   1
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   2  -1  20 90.4619 92.2956   2
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   2   1  20 104.229 85.0538   2
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   3  -1   1 71890.5 413.148   3
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   3  -1   2 46942.7 312.022   3
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   3  -1   3 5057.57 107.870   3
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   3  -1  19 111.240 78.7060   2
   3  -1  20 751.388 157.273   2
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   5  -1   3 2784.49 89.3204   3
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   5  -1   4 2078.75 74.4198   3
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   5  -1   5 66.1854 21.3170   3
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   5  -1   6 4643.45 114.648   3
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   5  -1  19 307.185 95.6137   2
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   5  -1  20 504.725 132.526   2
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   6  -1   5 675.042 43.9342   3
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  -6   1   6 49.2508 24.0678   4
   6  -1   6 52.2073 16.8085   3
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   6  -1   7 3770.55 104.244   3
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   6  -1   8 1728.92 73.1062   3
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   4  -7   0 5771.57 255.258   3
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  -4 -15  -6-6.19705 53.4839   1
   4 -15  -6 160.930 97.5538   3
   4 -15   6-12.5148 66.8322   3
  -4 -15  -7 96.2063 76.6947   1
   4 -15   7 44.0817 93.1736   3
  -4 -15  -8 202.736 98.0849   1
   4 -15   8 163.928 90.7750   3
  -4 -15  -9 200.788 97.5546   1
   4 -15  -9 96.2539 79.2725   1
  -4 -15   9 68.3559 74.3845   2
   4 -15   9 175.197 106.834   3
   4 -15 -10 88.4607 77.3094   1
  -4 -15 -10 111.249 80.9769   1
  -4 -15  10-21.1677 85.3810   2
  -5 -15   0 12.4592 59.8654   4
  -5 -15   0 70.7808 82.6163   3
   5 -15   0 55.8004 90.0912   3
  -5 -15  -1 220.519 81.9490   3
  -5 -15   1 474.987 122.165   3
   5 -15  -1 602.134 144.549   3
  -5 -15  -1 269.362 92.1056   4
   5 -15   1 357.372 128.489   3
   5 -15   2 102.119 99.1189   3
  -5 -15   2 82.5590 75.2560   3
   5 -15  -2 52.1736 92.5039   3
  -5 -15  -2-23.4146 53.1986   4
  -5 -15  -2 73.9537 66.5720   3
  -5 -15   3 839.388 169.058   3
   5 -15   3 545.566 130.947   3
   5 -15  -3 479.469 132.027   3
  -5 -15  -3 683.979 132.156   3
  -5 -15  -3 513.628 113.591   4
  -5 -15  -4 141.110 69.4891   1
   5 -15   4 86.0494 85.2134   3
   5 -15  -4 52.6568 75.7465   3
  -5 -15  -5-24.5411 59.7748   1
   5 -15  -5 69.2520 92.3311   3
   5 -15   5 34.5971 93.4610   3
  -5 -15  -6 50.4242 52.4022   1
   5 -15   6 79.4105 92.7188   3
  -5 -15  -7-110.337 66.9859   1
   5 -15   7 72.0018 81.2397   3
  -5 -15  -8 74.7289 68.7494   1
   5 -15   8 261.474 110.283   3
  -5 -15  -9 401.880 123.841   1
  -5 -15   9 335.434 111.710   2
   5 -15   9 146.610 85.2688   3
  -6 -15   0 2950.60 273.233   4
  -6 -15   0 2475.02 241.340   3
   6 -15   0 3045.39 297.462   3
  -6 -15   1 109.819 77.3927   3
  -6 -15  -1 30.6355 59.1253   3
   6 -15  -1 436.311 125.993   3
  -6 -15  -1 157.275 85.6041   4
   6 -15   1 324.602 108.094   3
  -6 -15   1 262.154 103.600   4
  -6 -15   2-24.9703 60.4927   3
   6 -15  -2-71.5817 67.7588   3
  -6 -15  -2 42.0536 61.5055   4
   6 -15   2 102.482 83.1453   3
  -6 -15  -2 10.4426 69.3041   3
  -6 -15   3 807.000 167.867   3
   6 -15   3 639.081 145.756   3
   6 -15  -3 664.319 142.909   3
  -6 -15  -3 624.756 125.363   4
  -6 -15  -4 507.348 119.465   1
   6 -15   4 657.325 151.725   3
   6 -15  -4 527.424 132.875   3
  -6 -15  -5 219.301 89.8135   1
   6 -15   5 249.882 99.2550   3
  -6 -15  -6 715.628 133.919   1
   6 -15   6 468.086 129.273   3
  -6 -15  -7 278.306 97.8341   1
   6 -15   7 243.872 108.835   3
  -6 -15  -8 237.995 95.3320   1
   6 -15   8 187.965 96.7236   3
  -7 -15   0-84.0128 75.5847   3
   7 -15   0-34.0019 68.6690   3
  -7 -15   0 140.565 83.9116   4
   7 -15  -1 88.3622 94.3150   3
  -7 -15  -1 20.4712 75.1913   4
   7 -15   1 61.1773 82.7091   3
  -7 -15   1-102.569 78.5183   4
  -7 -15   1 98.3197 83.1236   3
  -7 -15   2 300.090 107.885   3
   7 -15  -2 84.0274 70.8797   3
  -7 -15  -2 296.740 98.1438   4
   7 -15   2 325.949 124.352   3
  -7 -15   2 233.697 92.6317   4
  -7 -15  -3 850.945 143.626   1
   7 -15  -3 1208.91 201.901   3
  -7 -15  -3 1132.46 176.832   4
   7 -15   3 1039.08 183.225   3
  -7 -15  -4 526.315 123.988   1
  -7 -15  -4 742.135 147.664   4
   7 -15   4 510.302 133.740   3
  -7 -15  -5 247.623 95.2023   1
   7 -15   5 66.9976 73.5043   3
  -7 -15  -6 40.1499 50.3964   1
   7 -15   6 148.983 78.2897   3
  -7 -15  -7-72.3592 76.7650   1
   7 -15   7 45.5250 68.4413   3
   8 -15   0 63.2826 89.3610   3
  -8 -15   0 108.651 87.5703   4
   8 -15  -1 179.209 107.035   3
   8 -15   1 402.796 123.719   3
  -8 -15  -1 194.522 81.1400   4
  -8 -15   1 352.409 105.955   4
  -8 -15   1 235.228 103.057   3
  -8 -15   2 400.832 121.090   3
   8 -15  -2 356.777 118.563   3
  -8 -15  -2 11.4808 57.5131   4
   8 -15   2 190.263 104.061   3
  -8 -15   2 485.250 137.277   4
  -8 -15  -3-5.60078 45.6248   1
  -8 -15  -3 190.624 101.730   4
   8 -15   3 214.846 99.0956   3
  -8 -15   3 98.3077 92.1573   4
  -8 -15  -4 115.333 70.8429   1
  -8 -15  -4 94.6329 69.4357   4
   8 -15   4 59.9295 71.7169   3
  -8 -15  -5 22.9207 58.2246   1
  -8 -15  -5-29.8102 58.4449   4
   8 -15   5-126.987 92.3497   3
  -8 -15  -6 322.500 119.803   1
   8 -15   6 286.297 111.189   3
   9 -15   0 105.813 100.198   3
  -9 -15   0-46.3353 80.1394   4
   9 -15   1 110.644 90.5014   3
  -9 -15  -1-42.9587 60.4966   4
  -9 -15   1 6.77438 70.2841   4
  -9 -15  -2 753.114 159.627   4
   9 -15   2 779.319 172.123   3
  -9 -15   2 1065.74 184.560   4
  -9 -15  -3 699.191 135.530   1
  -9 -15  -3 940.729 171.445   4
   9 -15   3 782.318 166.171   3
  -9 -15  -4 647.615 130.981   1
  -9 -15  -4 563.591 134.867   4
  -9 -15  -5-64.6797 62.4065   1
  -9 -15  -5 109.040 74.0387   4
 -10 -15  -3 413.016 120.253   1
   0 -16   0 214.699 99.8796   3
   0 -16  -1 254.814 98.5752   3
   0 -16   1 321.175 115.564   3
   0 -16  -2 96.7905 83.3823   3
   0 -16   2 145.256 95.6238   3
   0 -16   3 1519.17 214.196   3
   0 -16  -3 1653.89 218.949   3
   0 -16   4 157.957 108.514   3
   0 -16  -4 66.8153 82.6756   3
   0 -16  -5 92.8599 72.0969   3
   0 -16   5 35.1776 82.4777   3
   0 -16   6-7.27081 83.7107   3
   0 -16  -6 63.6058 56.8848   3
   0 -16   7 58.6931 77.5490   3
   0 -16  -7 36.2215 81.9533   3
   0 -16  -9-4.81754 54.5776   1
   1 -16   0 184.999 103.287   3
  -1 -16   0-22.3939 84.6962   3
   1 -16  -1 155.859 93.6134   3
  -1 -16  -1 389.725 115.704   3
   1 -16   1 270.322 111.355   3
  -1 -16   1 281.957 124.310   3
   1 -16  -2 399.228 117.911   3
  -1 -16  -2 339.729 104.586   3
  -1 -16   2 221.087 81.3288   3
   1 -16   2 236.623 122.206   3
  -1 -16  -3 62.3734 71.4410   3
  -1 -16   3-18.5692 66.8086   3
   1 -16  -3-17.6025 74.2879   3
   1 -16   3 80.0288 83.8281   3
   1 -16   4-80.6890 73.4382   3
   1 -16  -4 88.3450 86.8774   3
  -1 -16  -4 83.1353 88.3814   3
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  -1 -16   5 154.401 124.327   3
   1 -16   5 333.961 119.297   3
   1 -16  -5 290.481 117.683   3
  -1 -16  -5 393.293 113.883   3
  -1 -16   6 347.390 116.310   3
   1 -16  -6 339.542 103.861   3
  -1 -16  -6 205.342 78.2069   3
   1 -16   6 378.516 117.199   3
   1 -16   7 1.41130 75.5582   3
   1 -16  -7 86.8417 86.1575   3
  -1 -16  -7 141.779 82.1871   3
  -1 -16   7 49.8328 76.2352   3
  -1 -16  -8 89.2480 68.6289   1
   1 -16  -9 18.3953 57.3635   1
  -1 -16  -9-110.892 74.8852   1
   2 -16   0 104.720 82.3902   3
  -2 -16   0 81.3743 75.8401   3
   2 -16  -1 150.865 92.4635   3
  -2 -16   1 34.3584 81.7009   3
   2 -16   1 72.3126 87.4944   3
  -2 -16  -1 109.495 81.9638   3
  -2 -16  -2 648.324 143.514   3
  -2 -16   2 462.484 122.720   3
   2 -16   2 667.517 148.930   3
   2 -16  -2 637.273 141.949   3
  -2 -16  -3 108.165 81.1700   3
   2 -16  -3 148.052 99.3426   3
   2 -16   3 25.8317 85.7656   3
  -2 -16   3 20.4317 71.5670   3
  -2 -16   4 28.9410 68.9972   3
   2 -16  -4 6.24711 63.9563   3
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   2 -16   4 67.9899 74.4383   3
   2 -16   5 73.5509 71.5435   3
  -2 -16   5 38.4785 75.4821   3
   2 -16  -5 182.181 103.791   3
  -2 -16  -5 114.347 93.4877   3
   2 -16  -6-78.4736 71.0762   3
   2 -16   6 52.2180 76.2607   3
  -2 -16  -6 14.8712 62.7988   3
   2 -16  -7 74.3733 71.0418   3
  -2 -16  -8 81.0551 71.9395   1
  -2 -16  -9-193.749 85.0130   1
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   3 -16   0 54.9216 96.0750   3
   3 -16   1 150.974 100.702   3
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  -3 -16  -1-38.6345 66.0809   3
   3 -16  -1 85.1820 69.7389   3
   3 -16   2 70.0478 82.1583   3
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   3 -16  -2 231.555 123.526   3
  -3 -16   2-26.3067 83.9037   3
  -3 -16  -3 39.6409 55.0628   3
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   3 -16   3 126.965 108.519   3
   3 -16  -3 42.2685 65.9865   3
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   3 -16  -4 43.4171 80.9482   3
   3 -16   4 187.338 97.4676   3
  -3 -16  -4 20.9691 64.2651   3
   3 -16  -5-28.0254 75.2501   3
  -3 -16   5 102.192 90.7651   3
  -3 -16  -5 95.9155 77.5858   3
   3 -16   5 3.17231 83.9918   3
   3 -16   6-48.9502 78.8864   3
   3 -16  -6 8.59053 69.6495   3
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  -3 -16  -8-80.1573 65.8468   1
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   4 -16   0 292.620 104.792   3
   4 -16   1 94.9964 115.893   3
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   4 -16  -1 67.6831 78.8630   3
  -4 -16  -1-22.8956 65.6812   3
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   4 -16   2 49.5566 80.8209   3
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   4 -16  -2 21.8595 74.5657   3
  -4 -16  -3-67.8953 61.0513   3
   4 -16  -3-70.3575 62.6711   3
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  -4 -16  -4 114.690 82.5185   3
   4 -16  -4 16.7395 68.1879   3
   4 -16   4 168.225 111.063   3
  -4 -16   4 185.961 93.3484   3
  -4 -16   5 498.303 141.644   3
   4 -16  -5 547.973 148.525   3
   4 -16   5 711.613 160.615   3
  -4 -16   6 361.677 141.038   3
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  -4 -16  -8 41.0066 55.0467   1
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   5 -16   0 64.9787 96.8109   3
   5 -16  -1 154.747 84.7143   3
  -5 -16  -1 242.083 106.802   4
  -5 -16   1 335.570 116.358   4
  -5 -16   1 181.396 91.4702   3
   5 -16   1 270.235 111.031   3
  -5 -16  -1 92.8683 66.2711   3
   5 -16   2 143.794 91.2357   3
  -5 -16   2 27.4379 66.5168   3
   5 -16  -2 236.534 118.165   3
  -5 -16  -2 170.318 72.3449   3
   5 -16   3 264.933 116.637   3
   5 -16  -3 4.72627 75.9717   3
  -5 -16   3 103.139 77.6130   3
  -5 -16   4 245.567 105.018   3
   5 -16   4-13.1943 78.0276   3
   5 -16  -4 158.898 101.255   3
  -5 -16   5 496.886 141.982   3
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  -5 -16  -7 79.4343 55.1196   1
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   6 -16   0-45.8109 95.9463   3
  -6 -16   0 149.257 87.2678   4
  -6 -16   1-66.6534 75.5353   3
  -6 -16  -1-63.9301 73.0945   3
   6 -16  -1 1.55035 72.4565   3
  -6 -16  -1-80.8969 80.6528   4
   6 -16   1 90.5899 73.8256   3
  -6 -16   1-26.8257 67.7462   4
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   6 -16  -2 294.648 107.442   3
  -6 -16  -2 295.938 97.1063   4
  -6 -16   2 481.226 138.524   4
   6 -16   2 424.681 132.678   3
  -6 -16   3-1.22739 72.9940   3
  -6 -16   4 108.831 80.9173   3
  -6 -16  -6 11.4018 52.6403   1
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  -7 -16   1 1028.00 175.593   3
  -7 -16  -1 1075.55 171.978   4
  -7 -16   1 1436.73 209.428   4
  -7 -16   2 256.458 98.3687   3
  -7 -16  -2 69.4078 67.3688   4
  -7 -16   2 191.423 96.8253   4
  -7 -16   3 145.060 85.9605   3
  -8 -16  -1 392.727 124.979   4
  -8 -16   2 1459.89 202.805   3
  -8 -16  -2 1916.86 231.652   4
  -8 -16  -3 51.4357 64.1698   4
   0 -17   0 179.358 92.4281   3
   0 -17  -1 117.943 81.6777   3
   0 -17   1 110.692 100.574   3
   0 -17  -2 58.4650 72.6524   3
   0 -17   2 100.385 97.9455   3
   0 -17  -3 88.7458 104.285   3
   0 -17  -4 265.985 103.043   3
   0 -17  -5 113.902 64.6489   3
   1 -17   0 47.5360 86.0378   3
  -1 -17   0 106.814 95.4471   3
  -1 -17  -1 96.1382 73.5396   3
   1 -17   1-25.2403 92.7142   3
  -1 -17   1 102.209 100.241   3
  -1 -17  -2-31.0559 73.9796   3
   1 -17  -2 21.0506 71.1037   3
  -1 -17   2-35.4488 77.5404   3
   1 -17  -3-98.4815 84.4828   3
  -1 -17  -3 0.84234 65.8192   3
   1 -17  -4 10.7148 63.4559   3
  -1 -17  -4 58.2506 72.3945   3
  -1 -17  -5 143.831 107.459   3
  -1 -17  -6-9.65696 57.9830   3
  -2 -17   0 259.653 126.537   3
  -2 -17  -1 183.138 93.5447   3
  -2 -17   1 1.83959 85.6531   3
  -2 -17   2 19.1118 70.7309   3
  -2 -17  -2-19.0498 58.0846   3
  -2 -17  -3 141.686 73.2984   3
  -2 -17  -4-18.2962 63.6484   3
  -2 -17  -5 91.1968 77.1010   3
  -3 -17   0 326.416 124.121   3
  -3 -17   1 439.069 124.371   3
  -3 -17  -1 320.834 109.646   3
  -3 -17  -2-42.7412 72.2737   3
  -3 -17   2 53.9797 84.7586   3
  -3 -17  -3 100.725 93.1237   3
  -3 -17  -4 69.8325 68.8741   3
  -4 -17   0 885.927 178.100   3
  -4 -17   1-32.4774 73.6370   3
  -4 -17  -1 21.7028 69.2794   3
  -4 -17  -2 110.664 75.9969   3
  -4 -17  -3 204.439 88.9718   3
  -5 -17   0 98.4953 91.3433   3
  -5 -17  -1 861.639 172.063   3
  -5 -17   1 532.081 129.071   4
   0   0   0    0.00    0.00   0
TITL xj012 in Pbca
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 0.71073  12.875880  11.889919  14.625176  90.0000  90.0000  90.0000
ZERR    8.00   0.000531   0.000439   0.000659   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H B O F
UNIT 48.00 72.00 8.00 32.00 32.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              97346
_shelx_res_file
;
TITL shelxt_a.res in Pbca
    shelx.res
    created by SHELXL-2018/3 at 10:12:39 on 05-Apr-2022
CELL  0.71073  12.8759  11.8899  14.6252   90.000   90.000   90.000
ZERR     8.00   0.0005   0.0004   0.0007    0.000    0.000    0.000
LATT   1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  C    H    B    O    F
UNIT  48 88 8 32 48
MERG   2
OMIT     5   1   9
OMIT     0   2   6
DFIX 1.219 0.001 O3 H9
SHEL1000 0.88
FMAP   2
PLAN   20
ACTA
SIZE 0.283 0.175 0.114
BOND
CONF
LIST   6
L.S.  10
TEMP  -172.00
WGHT    0.043100    2.145900
FVAR       2.18438
F1    5    0.522774    0.168063    0.385157    11.00000    0.04224    0.03553 =
         0.04933   -0.00996   -0.00584    0.01497
F5    5    0.501362    0.276829    0.531073    11.00000    0.03988    0.04385 =
         0.04084   -0.00275    0.00306    0.00917
O4    4    0.324422    0.621981    0.587844    11.00000    0.03006    0.02350 =
         0.02307   -0.00016   -0.00175    0.00139
O1    4    0.134644    0.864205    0.366695    11.00000    0.02525    0.01841 =
         0.03108    0.00183   -0.00253    0.00093
O3    4    0.369501    0.471788    0.508431    11.00000    0.02453    0.01868 =
         0.03361    0.00173    0.00093    0.00259
O2    4    0.181268    0.713875    0.287347    11.00000    0.03047    0.02905 =
         0.02306    0.00020   -0.00151    0.00605
F6    5    0.361439   -0.081911    0.387302    11.00000    0.04042    0.04049 =
         0.05926    0.00401   -0.00294   -0.00462
F2    5    0.685315    0.096444    0.387874    11.00000    0.03132    0.05938 =
         0.06673   -0.00409   -0.00633    0.00507
F4    5    0.548993   -0.018889    0.398132    11.00000    0.05095    0.03704 =
         0.09151    0.00542    0.00983   -0.00346
F3    5    0.583066    0.069927    0.264860    11.00000    0.08518    0.07991 =
         0.03930   -0.01593   -0.00282    0.01526
C4    1    0.326309    0.565493    0.512621    11.00000    0.01894    0.01912 =
         0.02888    0.00064    0.00128   -0.00277
C2    1    0.232562    0.719599    0.440112    11.00000    0.02412    0.02163 =
         0.02309   -0.00139    0.00188   -0.00106
C1    1    0.179553    0.771412    0.362053    11.00000    0.01816    0.02073 =
         0.02765    0.00118    0.00122   -0.00200
C3    1    0.275361    0.619156    0.434393    11.00000    0.02535    0.02099 =
         0.02337   -0.00268   -0.00022   -0.00164
C6    1    0.373170    0.573578    0.669021    11.00000    0.03832    0.03760 =
         0.02606    0.00535   -0.00861   -0.00230
AFIX 137
H7    2    0.332494    0.508833    0.689926    11.00000   -1.50000
H6    2    0.375883    0.630283    0.717592    11.00000   -1.50000
H8    2    0.443830    0.549154    0.653995    11.00000   -1.50000
AFIX   0
C5    1    0.122943    0.755820    0.208406    11.00000    0.03475    0.03999 =
         0.02379    0.00486   -0.00419    0.00417
AFIX 137
H4    2    0.048343    0.747717    0.219943    11.00000   -1.50000
H5    2    0.141976    0.712458    0.153940    11.00000   -1.50000
H3    2    0.139489    0.835347    0.198520    11.00000   -1.50000
AFIX   0
B1    3    0.586740    0.079320    0.356952    11.00000    0.02697    0.02624 =
         0.03488   -0.00646    0.00130    0.00136
H2    2    0.273478    0.577496    0.380949    11.00000    0.02494
H1    2    0.231115    0.758338    0.495121    11.00000    0.03017
H10   2    0.508945    0.230515    0.485291    11.00000    0.08839
H11   2    0.425408   -0.055602    0.395784    11.00000    0.08784
H9    2    0.362904    0.420960    0.436281    11.00000    0.10081
HKLF 4
REM  shelxt_a.res in Pbca
REM wR2 = 0.0999, GooF = S = 1.047, Restrained GooF = 1.047 for all data
REM R1 = 0.0396 for 1478 Fo > 4sig(Fo) and 0.0473 for all 1717 data
REM 176 parameters refined using 1 restraints
END
WGHT      0.0431      2.1463
REM Highest difference peak  0.767,  deepest hole -0.351,  1-sigma level  0.049
Q1    1   0.5206 -0.0064  0.3306  11.00000  0.05    0.77
Q2    1   0.6145  0.1455  0.2722  11.00000  0.05    0.40
Q3    1   0.6373  0.0202  0.4119  11.00000  0.05    0.30
Q4    1   0.6617  0.0778  0.3082  11.00000  0.05    0.18
Q5    1   0.2846  0.6884  0.4299  11.00000  0.05    0.18
Q6    1   0.2083  0.6498  0.4478  11.00000  0.05    0.15
Q7    1   0.2588  0.5960  0.5719  11.00000  0.05    0.14
Q8    1   0.1217  0.8097  0.3758  11.00000  0.05    0.14
Q9    1   0.4318  0.2569  0.5244  11.00000  0.05    0.13
Q10   1   0.5411  0.0620  0.2824  11.00000  0.05    0.13
Q11   1   0.1863  0.7600  0.1683  11.00000  0.05    0.13
Q12   1   0.2710  0.5848  0.4813  11.00000  0.05    0.13
Q13   1   0.0629  0.8722  0.3433  11.00000  0.05    0.13
Q14   1   0.2304  0.7506  0.3912  11.00000  0.05    0.12
Q15   1   0.2378  0.6878  0.2894  11.00000  0.05    0.12
Q16   1   0.5002  0.0203  0.4314  11.00000  0.05    0.12
Q17   1   0.3571 -0.0778  0.4474  11.00000  0.05    0.12
Q18   1   0.1833  0.7268  0.4036  11.00000  0.05    0.12
Q19   1   0.3679  0.6108  0.5431  11.00000  0.05    0.11
Q20   1   0.5227  0.0814  0.3920  11.00000  0.05    0.11
;
_shelx_res_checksum              35571
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.52277(12) 0.16806(12) 0.38516(10) 0.0424(4) Uani d 1 . .
F F5 0.50136(12) 0.27683(13) 0.53107(11) 0.0415(4) Uani d 1 . .
O O4 0.32442(12) 0.62198(12) 0.58784(10) 0.0255(4) Uani d 1 . .
O O1 0.13464(12) 0.86421(12) 0.36669(10) 0.0249(4) Uani d 1 . .
O O3 0.36950(12) 0.47179(12) 0.50843(11) 0.0256(4) Uani d 1 . .
O O2 0.18127(12) 0.71387(13) 0.28735(10) 0.0275(4) Uani d 1 . .
F F6 0.36144(13) -0.08191(13) 0.38730(12) 0.0467(4) Uani d 1 . .
F F2 0.68532(12) 0.09644(14) 0.38787(12) 0.0525(5) Uani d 1 . .
F F4 0.54899(14) -0.01889(13) 0.39813(14) 0.0598(5) Uani d 1 . .
F F3 0.58307(16) 0.06993(16) 0.26486(12) 0.0681(6) Uani d 1 . .
C C4 0.32631(17) 0.56549(18) 0.51262(15) 0.0223(5) Uani d 1 . .
C C2 0.23256(17) 0.71960(18) 0.44011(16) 0.0229(5) Uani d 1 . .
C C1 0.17955(17) 0.77141(18) 0.36205(15) 0.0222(5) Uani d 1 . .
C C3 0.27536(18) 0.61916(19) 0.43439(15) 0.0232(5) Uani d 1 . .
C C6 0.3732(2) 0.5736(2) 0.66902(16) 0.0340(6) Uani d 1 . .
H H7 0.332494 0.508833 0.689926 0.051 Uiso calc 1 . .
H H6 0.375883 0.630283 0.717592 0.051 Uiso calc 1 . .
H H8 0.443830 0.549154 0.653995 0.051 Uiso calc 1 . .
C C5 0.1229(2) 0.7558(2) 0.20841(16) 0.0328(6) Uani d 1 . .
H H4 0.048343 0.747717 0.219943 0.049 Uiso calc 1 . .
H H5 0.141976 0.712458 0.153940 0.049 Uiso calc 1 . .
H H3 0.139489 0.835347 0.198520 0.049 Uiso calc 1 . .
B B1 0.5867(2) 0.0793(2) 0.35695(19) 0.0294(6) Uani d 1 . .
H H2 0.2735(18) 0.5775(19) 0.3809(16) 0.025(6) Uiso d 1 . .
H H1 0.2311(19) 0.758(2) 0.4951(17) 0.030(6) Uiso d 1 . .
H H10 0.509(3) 0.231(3) 0.485(3) 0.088(14) Uiso d 1 . .
H H11 0.425(3) -0.056(3) 0.396(3) 0.088(13) Uiso d 1 . .
H H9 0.363(3) 0.421(2) 0.4363(11) 0.101(13) Uiso d 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
F1 0.0422(9) 0.0355(8) 0.0493(9) 0.0150(7) -0.0058(7) -0.0100(7)
F5 0.0399(9) 0.0439(9) 0.0408(9) 0.0092(7) 0.0031(7) -0.0027(7)
O4 0.0301(9) 0.0235(8) 0.0231(9) 0.0014(7) -0.0017(7) -0.0002(7)
O1 0.0253(9) 0.0184(8) 0.0311(9) 0.0009(7) -0.0025(7) 0.0018(7)
O3 0.0245(9) 0.0187(8) 0.0336(9) 0.0026(7) 0.0009(7) 0.0017(7)
O2 0.0305(9) 0.0290(9) 0.0231(8) 0.0060(7) -0.0015(7) 0.0002(7)
F6 0.0404(10) 0.0405(9) 0.0593(11) -0.0046(8) -0.0029(8) 0.0040(8)
F2 0.0313(9) 0.0594(11) 0.0667(11) 0.0051(8) -0.0063(8) -0.0041(9)
F4 0.0510(11) 0.0370(9) 0.0915(14) -0.0035(8) 0.0098(10) 0.0054(9)
F3 0.0852(14) 0.0799(13) 0.0393(10) 0.0153(11) -0.0028(9) -0.0159(9)
C4 0.0189(11) 0.0191(12) 0.0289(13) -0.0028(10) 0.0013(9) 0.0006(10)
C2 0.0241(12) 0.0216(12) 0.0231(12) -0.0011(10) 0.0019(10) -0.0014(10)
C1 0.0182(11) 0.0207(12) 0.0277(12) -0.0020(10) 0.0012(9) 0.0012(10)
C3 0.0253(12) 0.0210(11) 0.0234(12) -0.0016(10) -0.0002(10) -0.0027(10)
C6 0.0383(15) 0.0376(14) 0.0261(13) -0.0023(12) -0.0086(11) 0.0054(11)
C5 0.0348(14) 0.0400(14) 0.0238(12) 0.0042(12) -0.0042(11) 0.0049(11)
B1 0.0270(15) 0.0262(14) 0.0349(16) 0.0014(12) 0.0013(12) -0.0065(12)
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
C4 O4 C6 . . 118.69(18) ?
C1 O2 C5 . . 118.59(17) ?
O3 C4 O4 . . 121.1(2) ?
O3 C4 C3 . . 123.4(2) ?
O4 C4 C3 . . 115.54(19) ?
C3 C2 C1 . . 121.7(2) ?
O1 C1 O2 . . 121.6(2) ?
O1 C1 C2 . . 123.0(2) ?
O2 C1 C2 . . 115.41(19) ?
C2 C3 C4 . . 122.2(2) ?
F3 B1 F2 . . 112.1(2) ?
F3 B1 F1 . . 109.6(2) ?
F2 B1 F1 . . 109.7(2) ?
F3 B1 F4 . . 110.3(2) ?
F2 B1 F4 . . 107.8(2) ?
F1 B1 F4 . . 107.3(2) ?
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
F1 B1 . 1.401(3) ?
O4 C4 . 1.289(3) ?
O4 C6 . 1.461(3) ?
O1 C1 . 1.247(3) ?
O3 C4 . 1.247(3) ?
O2 C1 . 1.289(3) ?
O2 C5 . 1.465(3) ?
F2 B1 . 1.363(3) ?
F4 B1 . 1.401(3) ?
F3 B1 . 1.352(3) ?
C4 C3 . 1.465(3) ?
C2 C3 . 1.318(3) ?
C2 C1 . 1.466(3) ?
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
C6 O4 C4 O3 . . . . -0.6(3) ?
C6 O4 C4 C3 . . . . 179.66(19) ?
C5 O2 C1 O1 . . . . -4.1(3) ?
C5 O2 C1 C2 . . . . 175.19(19) ?
C3 C2 C1 O1 . . . . 176.9(2) ?
C3 C2 C1 O2 . . . . -2.4(3) ?
C1 C2 C3 C4 . . . . -178.5(2) ?
O3 C4 C3 C2 . . . . -178.2(2) ?
O4 C4 C3 C2 . . . . 1.5(3) ?