#------------------------------------------------------------------------------
#$Date: 2024-08-09 04:46:27 +0300 (Fri, 09 Aug 2024) $
#$Revision: 294065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312567.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_2312567
loop_
_publ_author_name
'Jaconelli, Harry S.'
'Kennedy, Alan R.'
_publ_section_title
;
 Salt forms of amides: protonation of acetanilide.
;
_journal_coeditor_code           EF3058
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007332
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C8 H10 N1 O1 +, B F4 -, C8 H9 N1 O1'
_chemical_formula_moiety         'C8 H10 N1 O1 +, B F4 -, C8 H9 N1 O1'
_chemical_formula_sum            'C16 H19 B F4 N2 O2'
_chemical_formula_weight         358.14
_chemical_name_systematic
'<i>N</i>-(1-Hydroxyethylidene)anilinium tetrafluoroborate--<i>N</i>-phenylacetamide (1/1)'
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.7650(10)
_cell_angle_beta                 98.0340(10)
_cell_angle_gamma                105.9770(10)
_cell_formula_units_Z            2
_cell_length_a                   7.10700(10)
_cell_length_b                   9.53810(10)
_cell_length_c                   13.35920(10)
_cell_measurement_reflns_used    15273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3120
_cell_measurement_theta_min      3.3900
_cell_volume                     844.555(17)
_computing_cell_refinement
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_publication_material
;
SHELXL2018 in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku SYnergy-i '
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16151
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.497
_diffrn_reflns_theta_min         3.410
_diffrn_source                   'microsource tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       fragment
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.285
_refine_ls_extinction_coef       0.0029(5)
_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   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0515P)^2^+0.4180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3204
_reflns_number_total             3261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3058.cif
_cod_data_source_block           ACTHBF4
_cod_database_code               2312567
_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 13.8130 1.30087  55
   0   0   1 20.1472 2.21661  51
   0   0  -1 13.2427 1.44346  56
   0   0   1 15.2713 1.71732  53
   0   0   1 15.1798 1.62823  64
   0   0  -1 10.0324 1.05773  62
   0   0  -1 22.2342 1.63330  59
   0   0  -1 14.2879 1.69614  16
   0   0   1 14.5666 1.47258  12
   0   0   1 24.2548 1.84009  15
   0   0  -1 10.0653 1.57290  13
   0   0  -1 13.3647 1.61706   8
   0   0  -1 15.4415 1.53987   7
   0   0  -2 50193.0 307.557  52
   0   0   2 50703.9 303.224  55
   0   0   2 52865.3 320.139  54
   0   0   2 52099.2 313.538  53
   0   0  -2 49064.5 306.722  56
   0   0   2 52753.1 320.686  51
   0   0  -2 52059.2 304.664  59
   0   0   2 50660.2 302.925  63
   0   0   2 48683.9 310.205  64
   0   0  -2 50539.4 301.819  62
   0   0   2 49543.9 308.285  15
   0   0   2 50949.4 306.707  12
   0   0  -2 50596.2 315.989  13
   0   0  -2 50248.6 307.379   7
   0   0  -2 51646.8 313.084   8
   0   0   3 4663.94 44.8010  55
   0   0   3 4800.80 54.2476  53
   0   0   3 4994.35 61.0394  51
   0   0  -3 4597.83 49.2407  52
   0   0  -3 4688.09 49.2937  56
   0   0   3 4947.48 60.7608  54
   0   0  -3 4678.57 46.5582  59
   0   0  -3 4869.37 44.2207  62
   0   0   3 4701.53 52.4543  64
   0   0   3 4847.98 45.4371  63
   0   0  -3 4953.35 57.9077  13
   0   0   3 4741.90 51.2069  15
   0   0   3 4761.12 48.8829  12
   0   0  -3 4596.39 50.8399   9
   0   0  -3 4686.38 54.1555   8
   0   0  -3 4989.93 50.5656   7
   0   0  -4 1563.93 29.6197  52
   0   0   4 1708.96 40.0382  51
   0   0  -4 1483.33 28.7593  56
   0   0   4 1609.00 34.1812  53
   0   0  -4 1527.43 26.8028  59
   0   0   4 1661.00 33.3466  64
   0   0   4 1539.50 25.6962  63
   0   0   4 1520.25 28.4891  12
   0   0   4 1552.08 30.7556  15
   0   0  -4 1534.44 30.6875   9
   0   0  -4 1559.14 33.4523   8
   0   0   5 6584.97 95.3776  54
   0   0   5 6830.59 99.3030  51
   0   0   5 6113.81 82.4009  53
   0   0   5 5489.48 74.9048  64
   0   0   5 5878.12 73.0931  15
   0   0  -5 5667.07 84.7364  17
   0   0  -5 6576.03 84.8579  13
   0   0  -5 5870.19 77.8932   8
   0   0  -5 5329.16 70.2535   9
   0   0   6 0.47741 5.63722  54
   0   0   6 7.49339 7.17185  51
   0   0   6 1.96947 4.53589  64
   0   0  -6 19.7936 7.24795  13
   0   0   6 11.5483 5.12586  15
   0   0  -6-1.63559 5.95598  17
   0   0  -6 2.08298 4.98403   8
   0   0  -6 6.54782 4.56954   9
   0   0   7 163.901 19.8080  51
   0   0   7 212.570 17.4535  64
   0   0  -7 191.878 18.2056  17
   0   0   7 194.511 15.7040  15
   0   0  -7 186.029 15.3452   9
   0   0  -7 187.750 17.0479   8
   0   0  -8 33.1076 10.0361  17
   0   0   8 46.0754 10.8050  11
   0   0   8 43.4096 9.55012  64
   0   0   8 86.1545 15.7362  50
   0   0  -8 46.4154 7.68341  43
   0   0  -8 71.5385 10.9843   9
   0   0  -8 54.4624 11.0502   8
   0   0  -9 17073.1 160.500  32
   0   0  -9 17559.6 164.405  36
   0   0  -9 16413.1 162.371  34
   0   0   9 17978.3 210.294  64
   0   0  -9 17936.1 213.025   8
   0   0  -9 17386.5 161.478  25
   0   0  -9 16535.9 162.148  43
   0   0   9 16693.8 211.778  11
   0   0  10 1004.33 48.5560  64
   0   0 -10 997.142 34.3210  32
   0   0 -10 1045.37 35.9155  34
   0   0 -10 1055.21 36.1892  36
   0   0 -10 1007.57 36.2099  43
   0   0 -10 971.448 36.7180  44
   0   0  10 951.308 48.5722  11
   0   0 -11 28.7886 8.75953  44
   0   0 -11 6.79327 7.93416  34
   0   0 -11 5.78378 6.74875  25
   0   0 -12 4723.40 87.6847  44
   0   0 -12 4582.56 83.4963  43
   0   0 -12 4524.53 81.6540  34
   0   0 -12 4452.69 79.3463  32
   0   0 -12 4592.22 81.0551  25
   0   0 -13 3883.74 76.7069  44
   0   0 -13 3708.96 72.4784  34
   0   0 -13 3813.42 71.9561  32
   0   0 -13 3916.34 73.0727  25
   0   0  14 28.8823 8.30690  70
   0   0 -14 26.0474 8.08046  44
   0   0 -14 35.3027 8.91206  34
   0   0 -14 23.5043 7.85610  25
   0   0  15 3489.15 57.9328  70
   0   0 -15 3486.78 58.2373  44
   0   0 -15 3287.92 56.4564  34
   0   0 -15 3254.00 53.4572  25
   0  -1  16 4725.82 59.4822  66
   0   1 -16 4673.17 56.4274  25
   0  -1  15 170.701 13.8438  66
   0   1 -15 175.213 13.8924  44
   0   1 -15 160.735 13.3495  34
   0   1 -15 143.626 12.3270  25
   0  -1  14 3468.13 65.8748  70
   0   1 -14 3394.77 67.2415  44
   0   1 -14 3304.39 64.7500  34
   0   1 -14 3210.70 61.1142  32
   0   1 -14 3189.83 61.8366  25
   0  -1  13 1455.69 45.2329  70
   0   1 -13 1420.54 46.0008  44
   0   1 -13 1352.04 42.0778  25
   0   1 -13 1391.70 42.3733  32
   0   1 -13 1433.53 44.4831  34
   0   1 -12 24576.2 237.683  44
   0   1 -12 25770.9 225.320  21
   0   1 -12 24796.6 226.564  25
   0   1 -12 25693.3 234.024  34
   0   1 -12 24988.4 225.637  32
   0   1 -12 25103.9 230.632  36
   0   1 -11 59720.3 521.757   8
   0   1 -11 61797.4 443.735  32
   0   1 -11 64934.6 452.086  34
   0   1 -11 61724.6 449.007  36
   0   1 -11 60933.6 442.858  25
   0   1 -11 63806.6 441.400  21
   0   1 -11 62268.7 459.153  44
   0  -1  11 61096.1 533.540  11
   0   1 -10 3736.06 93.4166   8
   0   1 -10 3744.65 66.1825  32
   0   1 -10 3714.61 67.8477  34
   0   1 -10 3780.99 68.6572  36
   0  -1  10 3569.47 90.0160  64
   0   1 -10 3820.12 65.4513  21
   0   1 -10 3840.06 67.2242  25
   0  -1  10 3972.25 115.075  50
   0   1 -10 3426.19 67.8438  43
   0   1 -10 3602.13 70.7952  44
   0  -1  10 3729.79 96.7548  11
   0   1  -9 1702.00 57.8217   8
   0   1  -9 1830.83 43.2544  36
   0   1  -9 1754.47 40.6884  32
   0   1  -9 1679.28 41.7747  34
   0   1  -9 1752.28 42.9513  33
   0  -1   9 1666.79 56.2030  64
   0   1  -9 1842.62 42.4981  25
   0   1  -9 1762.45 40.2906  21
   0   1  -9 1646.25 42.3951  43
   0   1  -9 1694.67 44.3228  44
   0  -1   9 1745.41 60.5052  11
   0   1  -9 1818.84 63.7397  17
   0  -1   8 2103.65 68.7299  54
   0  -1   8 2179.69 73.3423  51
   0   1  -8 1812.71 59.0750  17
   0  -1   8 1877.31 57.9132  11
   0  -1   8 1914.40 55.2230  64
   0   1  -8 1753.99 53.0933   8
   0  -1   7 10606.6 147.547  51
   0  -1   7 10596.1 139.576  53
   0  -1   7 10038.9 138.853  54
   0   1  -7 9963.39 134.884  17
   0  -1   7 8857.23 125.634  11
   0  -1   7 10027.7 125.049  64
   0   1  -7 9377.50 120.922   8
   0   1  -7 9398.33 111.653   9
   0  -1   6 80.0271 11.4564  54
   0  -1   6 79.4138 11.9610  51
   0  -1   6 85.9005 11.5851  53
   0  -1   6 83.1201 10.9078  11
   0   1  -6 108.353 12.8584  17
   0  -1   6 101.806 10.8201  64
   0   1  -6 76.5313 9.81750   8
   0   1  -6 71.7397 8.42405   9
   0  -1   5 51.4508 9.16503  51
   0  -1   5 40.2735 7.11049  11
   0  -1   5 40.3756 6.55889  64
   0   1  -5 62.5120 6.94574   9
   0   1  -5 38.7038 6.85186   8
   0  -1   4 725.483 23.8162  53
   0  -1   4 747.014 25.5011  51
   0  -1   4 660.465 20.6044  55
   0  -1   4 802.737 24.2996  11
   0   1  -4 721.640 20.6174  13
   0  -1   4 710.531 17.7862  15
   0   1  -4 695.082 23.7221  17
   0  -1   4 680.582 20.1103  64
   0   1  -4 695.457 21.8625   8
   0   1  -4 645.596 18.8969   9
   0   1  -4 601.926 17.1010   7
   0  -1   3 199463. 1149.80  53
   0  -1   3 198018. 1143.84  55
   0  -1   3 201902. 1153.78  51
   0  -1   3 196913. 1146.44  11
   0  -1   3 190423. 1123.11  15
   0   1  -3 200591. 1152.71  17
   0   1  -3 193976. 1123.45  14
   0  -1   3 198059. 1136.27  64
   0   1  -3 206961. 1132.05   7
   0  -1   3 190292. 1123.70  10
   0   1  -3 194017. 1144.72   8
   0  -1   3 182067. 1123.13   1
   0   1  -2 146.798 7.04348  49
   0  -1   2 144.534 7.78684  55
   0  -1   2 147.351 7.89757  53
   0   1  -2 131.904 5.85549  13
   0  -1   2 154.185 4.51437  15
   0   1  -2 158.117 8.60199  17
   0  -1   2 176.615 8.33821  11
   0  -1   2 155.448 6.41337  64
   0   1  -2 164.264 7.44267  62
   0   1  -2 156.337 7.68252  57
   0   1  -2 165.341 7.95204   8
   0   1  -2 183.342 6.46517   3
   0  -1   2 143.736 6.36421   1
   0   1  -2 152.275 6.74524   7
   0  -1   2 148.169 5.86279  10
   0  -1   1 62875.9 386.363  52
   0   1  -1 67168.5 399.048  49
   0  -1   1 66419.8 402.602  55
   0   1  -1 67530.4 403.046  17
   0  -1   1 67819.9 399.613  11
   0   1  -1 67360.6 398.266  57
   0   1  -1 70743.4 388.191  63
   0  -1   1 68750.3 389.750  64
   0  -1   1 65269.2 400.523   1
   0   1  -1 66782.4 397.375   3
   0  -1   0 2799.23 29.0383  52
   0   1   0 2872.30 31.4224  54
   0  -1   0 2922.39 28.9966  55
   0   1   0 2949.09 33.0618  50
   0  -1   0 2922.41 29.3684  56
   0   1   0 2858.81 25.2239  15
   0  -1   0 2963.35 29.4962  11
   0   1   0 3077.10 29.0059  63
   0  -1   0 2932.11 29.0363  60
   0   1   0 2919.80 27.6411  57
   0  -1   0 2929.83 30.7982  61
   0  -1   0 2961.61 32.2017   1
   0   1   0 2914.65 29.6976   3
   0  -1  -1 47606.9 285.384  52
   0  -1  -1 46878.0 284.762  56
   0  -1  -1 46710.2 267.960  55
   0   1   1 46743.0 279.152  15
   0  -1  -1 47551.0 286.855  16
   0   1   1 46980.6 278.607  58
   0   1   1 46170.0 280.852  63
   0  -1  -1 48085.3 282.175  60
   0  -1  -1 46677.5 285.346   9
   0  -1  -1 49047.1 281.062   1
   0   1   1 47574.1 276.931   3
   0  -1  -2 9173.38 81.9794  56
   0  -1  -2 8737.56 81.1270  52
   0  -1  -2 8729.02 81.1363  16
   0   1   2 8851.31 78.3503  15
   0   1   2 8776.99 76.0305  63
   0  -1  -2 8649.80 56.8525  62
   0   1   2 8387.02 74.7373  64
   0   1   2 9102.97 71.1854  58
   0  -1  -2 8932.64 68.8209  59
   0  -1  -2 8614.87 78.3894  60
   0  -1  -2 8982.98 70.2253   1
   0  -1  -2 9450.48 80.4419   9
   0   1   2 8772.94 66.5988   3
   0  -1  -3 53769.4 343.652  52
   0  -1  -3 51949.4 341.086  56
   0   1   3 51049.6 336.893  15
   0   1   3 52545.9 336.478  12
   0  -1  -3 52267.5 345.348  16
   0   1   3 52012.0 321.308  58
   0  -1  -3 53117.6 321.170  59
   0   1   3 51512.0 335.233  64
   0   1   3 51062.8 332.478  63
   0  -1  -4 456.509 18.9466  56
   0  -1  -4 508.573 19.7665  52
   0   1   4 428.900 16.9699  12
   0  -1  -4 478.539 19.9708  16
   0   1   4 474.640 18.5414  15
   0   1   4 479.479 18.6846  64
   0   1   4 472.122 16.9396  63
   0  -1  -4 501.472 20.5447   8
   0  -1  -5 24868.6 210.726  52
   0  -1  -5 25855.7 208.089  56
   0  -1  -5 25330.3 208.067   9
   0  -1  -5 25465.8 218.687   8
   0   1   5 25630.8 209.455  64
   0   1   5 25556.1 199.169  63
   0  -1  -5 25579.0 216.147  16
   0  -1  -6 58558.9 414.950   9
   0   1   6 58860.7 418.144  64
   0  -1  -7 27531.7 248.262   9
   0   1   7 30039.6 259.070  64
   0  -1  -7 29467.8 274.274  13
   0  -1  -7 26236.7 269.403  17
   0   1   7 27596.7 249.349  15
   0  -1  -8 12.2998 5.74619  36
   0  -1  -8 10.9480 5.89447  34
   0  -1  -8 12.7167 5.59393  32
   0   1   8 13.1036 6.92040  64
   0  -1  -8 9.22956 6.62076   9
   0  -1  -8 12.3907 5.54163  43
   0   1   8 16.7847 7.77062  15
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   4   3  -6 1350.12 42.5356  27
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   4   3  -4 6981.10 99.6590  41
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   7  -5  -5 1654.24 45.7532  30
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   7   3  -5 1000.81 29.1268   6
   7   3  -4 1858.55 38.8886  29
   7   3  -4 1939.38 42.2386   6
   7   3  -3 2548.83 46.4097  22
   7   3  -3 2512.70 45.1462  29
   7   3  -3 2436.69 47.6856   6
   7   3  -2 6043.13 76.4112  22
   7   3  -2 6226.78 78.4808   6
   7   3  -1 971.786 28.4250  22
   7   3  -1 1016.37 28.1899   6
   7   3   0 313.578 15.9815  22
   7   3   1 825.293 24.1606  22
  -7  -3  -1 894.841 23.6366  65
   7   4  -3 5.88958 3.88456  22
  -7  -4   3 6.28417 4.36645  65
   7   4  -2 155.571 10.0943  22
  -7  -4   2 166.344 10.3425  65
   8  -7  -3 3162.80 46.4775  30
  -8   7   3 3158.34 42.1256  32
   8  -7  -2 151.498 10.8671  30
  -8   7   2 186.759 10.1216  32
  -8   7   2 153.666 9.98028   5
   8  -7  -2 155.767 11.4853   4
  -8   7   1 254.885 11.9056  32
  -8   7   1 240.314 12.3053   5
   8  -7  -1 228.825 13.6512   4
  -8   7   0 5.91222 4.04497  67
  -8   7   0 6.06666 3.50304  32
  -8   7   0 0.97935 3.84421   5
   8  -7   0 5.80549 4.97437   4
  -8   7  -1 354.432 13.2068  32
   8  -7   1 271.782 14.2042   4
   8  -6  -5 1100.50 27.8498  30
   8  -6  -4 1496.08 33.9882  30
  -8   6   3 1688.50 34.2040   5
   8  -6  -3 1682.32 36.9955   4
   8  -6  -2 844.846 26.4610  30
  -8   6   2 841.022 24.6069   5
   8  -6  -2 833.786 27.0342   4
  -8   6   1 1.57857 4.46587  67
  -8   6   1 1.04748 4.65651   5
   8  -6  -1 2.46933 5.84727   4
  -8   6   1 6.37501 4.20687  32
   8  -6   0 11.0852 5.67697  26
  -8   6   0 22.5338 5.75627  67
  -8   6   0 17.4292 5.59066   5
   8  -6   0 10.5109 6.61571   4
  -8   6   0 18.2555 4.91855  32
   8  -6   1 52.6421 8.12762  26
  -8   6  -1 49.5471 7.20558  67
  -8   6  -1 40.8584 6.55549   5
   8  -6   1 66.0527 8.84036   4
  -8   6  -1 54.6339 6.47160  32
  -8   6  -2 786.365 22.3298  67
  -8   6  -2 841.585 21.1124  32
   8  -6   3 58.3888 7.59221  26
   8  -5  -6 6.58766 5.16904  30
   8  -5  -5 130.295 11.6464  30
   8  -5  -4 543.408 22.5085  30
   8  -5  -4 457.319 20.1644   4
   8  -5  -3 91.7864 10.7681  30
   8  -5  -3 87.3625 10.8732   4
  -8   5   2 307.800 15.8529  67
   8  -5  -2 294.908 17.2022  30
   8  -5  -2 300.592 18.2155   4
  -8   5   1 17.5243 5.99454  67
   8  -5  -1 58.4928 9.74615   4
   8  -5   0 3229.59 54.5226  26
  -8   5   0 3237.10 52.8220  67
   8  -5   0 3113.15 55.9287   4
   8  -5   1 930.495 28.7378  26
  -8   5  -1 968.666 26.6318  71
  -8   5  -1 981.115 27.8393  67
   8  -5   1 1032.42 30.2453   4
  -8   5  -2 2255.92 40.6194  71
   8  -5   2 2403.81 45.3077  70
  -8   5  -2 2347.89 41.5763  67
   8  -5   3 244.934 14.0922  26
  -8   5  -3 244.739 12.7435  71
   8  -5   3 256.683 13.9471  70
  -8   5  -3 266.234 12.7849  67
  -8   5  -4 457.156 15.5539  19
   8  -5   4 364.348 15.3656  26
   8  -4  -7 18.3816 5.82958  27
   8  -4  -7 41.9040 6.90161  30
   8  -4  -6 7.90541 5.67278  30
   8  -4  -5 276.369 16.9171  30
   8  -4  -4 2.95472 6.42902   4
   8  -4  -4 7.69828 6.38612  30
   8  -4  -3 2437.74 50.3395   4
   8  -4  -3 2356.11 48.7127  30
   8  -4  -2 207.630 16.0389   4
   8  -4  -1 349.129 18.7204  26
   8  -4  -1 370.673 20.3931   4
   8  -4   0 1531.18 38.3111  26
  -8   4   0 1491.96 35.5542  71
   8  -4   0 1605.23 40.0424   4
   8  -4   1 365.790 19.1828  26
  -8   4  -1 384.566 18.0902  71
   8  -4   1 351.816 17.9041  70
   8  -4   1 331.958 18.2839   4
   8  -4   2 971.897 29.3206  26
  -8   4  -2 972.935 27.4548  71
   8  -4   2 1017.10 28.6213  70
  -8   4  -2 942.045 26.4604  67
   8  -4   3 256.843 14.8207  26
  -8   4  -3 251.415 13.5597  71
   8  -4   3 244.700 13.5946  70
  -8   4  -3 248.882 12.6959  67
  -8   4  -4 2426.26 37.9992  19
   8  -4   4 2073.80 36.7995  26
   8  -3  -8 747.543 22.4752  27
   8  -3  -8 707.183 21.5561  30
   8  -3  -7 61.5508 8.39505  30
   8  -3  -6 13.0335 6.70372  30
   8  -3  -5 1470.15 38.2503  30
   8  -3  -4 1084.87 32.9046   4
   8  -3  -4 1005.81 32.0714  30
   8  -3  -3 178.453 15.0758   4
   8  -3  -3 168.062 14.1404  30
   8  -3  -2 34.4616 9.29572   4
   8  -3  -1 406.820 20.5737  26
  -8   3   1 360.291 18.4288  71
   8  -3  -1 398.332 21.3910   4
   8  -3   0 803.675 28.4691  26
  -8   3   0 758.780 26.0167  71
   8  -3   0 836.745 28.9263   4
   8  -3   1 415.581 20.4064  26
  -8   3  -1 396.581 18.6733  71
   8  -3   1 386.072 19.0207   4
  -8   3  -2 11.5270 5.09568  19
   8  -3   2 18.8278 6.89276  26
  -8   3  -2 11.1243 5.55984  71
   8  -3   3 2574.78 44.7241  26
  -8   3  -3 2515.70 42.4902  71
  -8   3  -4 208.553 11.0734  19
   8  -2  -8 1016.95 26.2107  27
   8  -2  -8 1107.96 27.2296  30
   8  -2  -7 1879.30 39.4805  30
   8  -2  -6 1308.07 34.5945  30
   8  -2  -5 4.06822 6.44529   4
   8  -2  -5 5.47858 6.82817  30
   8  -2  -4 8348.12 98.6435   4
   8  -2  -4 7999.36 96.8022  30
   8  -2  -3 4296.44 69.1521   4
   8  -2  -2 37.9602 8.64748  26
   8  -2  -2 43.9650 9.90938   4
   8  -2  -1 11053.8 116.416  26
   8  -2  -1 10983.1 118.825   4
   8  -2   0 3171.16 56.0616  26
  -8   2   0 3034.20 53.2295  71
   8  -2   0 3000.02 54.1556   4
   8  -2   1 277.354 16.7113  26
  -8   2  -1 258.696 15.2101  71
   8  -2   2 22.2312 6.98393  26
  -8   2  -2 27.5951 6.52229  71
  -8   2  -3 4794.30 57.3057  19
   8  -2   3 4747.21 60.1334  26
   8  -1  -8 2172.80 38.4090  30
   8  -1  -7 852.788 23.7743  31
   8  -1  -7 757.634 24.4427  30
   8  -1  -6 1683.20 35.5380  31
   8  -1  -6 1684.13 38.4635  30
   8  -1  -5 1763.14 37.7376  31
   8  -1  -5 1874.18 41.2677  30
   8  -1  -4 3257.98 56.7743   4
   8  -1  -4 3317.53 54.2550  31
   8  -1  -4 3280.74 55.4834  30
   8  -1  -4 3405.82 54.3380  29
   8  -1  -3 5209.22 74.9370   4
   8  -1  -3 5258.24 70.6482  31
   8  -1  -2 356.075 19.3820   4
   8  -1  -2 312.366 17.2413  29
   8  -1  -2 319.816 17.7296  26
   8  -1  -1 1347.26 35.7826   4
   8  -1  -1 1387.52 34.8087  29
   8  -1  -1 1299.16 33.3375  31
   8  -1  -1 1331.81 34.9850  26
  -8   1   0 4821.42 66.3563  71
   8  -1   0 4826.38 66.8969   4
   8  -1   0 4752.15 66.1898  29
   8  -1   0 4729.06 67.4181  26
  -8   1  -1 2769.29 46.4074  71
   8  -1   1 2778.64 47.2983  29
   8  -1   1 2850.17 48.6246  26
  -8   1  -2 4052.28 53.0372  71
   8  -1   2 4136.97 56.1012  26
   8  -1   3 19.4173 5.06513  29
   8   0  -7 512.666 18.8788  30
   8   0  -7 472.761 17.3528  31
   8   0  -7 506.322 17.5436  29
   8   0  -6 385.583 16.3569  29
   8   0  -6 366.681 16.1827  31
   8   0  -6 386.935 17.4972  30
   8   0  -5 256.258 14.1538  29
   8   0  -5 249.809 14.3267  31
   8   0  -5 270.583 15.0544  30
   8   0  -4 357.745 17.2776  29
   8   0  -4 347.931 17.0892  31
   8   0  -4 355.149 18.0777   4
   8   0  -3 4375.04 61.7083  31
   8   0  -3 4456.15 62.6745  29
   8   0  -3 4575.48 65.5749   4
   8   0  -2 8529.17 92.7228  29
   8   0  -2 8869.70 96.1004   4
   8   0  -1 6329.54 75.2500  31
   8   0  -1 6194.45 75.5746   4
   8   0   0 1049.48 28.0316  29
   8   0   0 957.303 26.4616  31
  -8   0   0 982.906 26.5118  71
   8   0   1 1986.16 37.1892  29
   8   1  -6 100.310 8.23882  29
   8   1  -5 278.722 13.4314  29
   8   1  -4 382.425 16.2078  29
   8   1  -3 84.6799 8.58772  29
   8   1  -2 20.6718 5.71656  29
   8   1  -2 27.6350 6.11363  31
   8   1  -1 237.769 12.7783  29
   0   0   0    0.00    0.00   0
TITL Harry_ACT_BF4_smart in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184   7.107021   9.538142  13.359241  98.7653  98.0336 105.9774
ZERR    2.00   0.000083   0.000125   0.000115   0.0009   0.0009   0.0011
LATT  1
SFAC C H B N O F
UNIT 32.00 32.00 2.00 4.00 8.00 8.00
REM  CrysAlisPro recorded range (K): Min=99.6; max=100.3; aver:99.9
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              33684
_shelx_res_file
;
TITL
    shelx.res
    created by SHELXL-2018/3 at 12:36:04 on 01-May-2024
CELL  1.54184   7.1070   9.5381  13.3592   98.765   98.034  105.977
ZERR     2.00   0.0001   0.0001   0.0001    0.001    0.001    0.001
LATT   1
SFAC  F    O    N    C    B    H
UNIT  8 4 4 32 2 38
MERG   2
OMIT    -3.00 180.00
MORE -1
dfix .88 .01 o1 h1h
EQIV $1 x, y, z+1
HTAB N1 F1_$1
HTAB N2 F4
HTAB O1 O2
FMAP   2
PLAN   20
ACTA   140.00
BOND   $H
CONF
L.S.   4
TEMP  -173.00
WGHT    0.051500    0.418000
EXTI    0.002891
FVAR       6.08582
F1    1    0.174793    0.729685    0.152435    11.00000    0.04035    0.03699 =
         0.02227    0.01535   -0.00396   -0.00344
F2    1    0.450028    0.870526    0.267091    11.00000    0.06452    0.02517 =
         0.04345    0.00739   -0.01866   -0.01084
F3    1    0.393961    0.620990    0.220651    11.00000    0.06608    0.04058 =
         0.04334    0.00940    0.01809    0.02719
F4    1    0.206885    0.708384    0.320942    11.00000    0.06448    0.06418 =
         0.02844    0.02655    0.02111    0.03132
O1    2    0.207317    0.805214    0.804996    11.00000    0.03299    0.01907 =
         0.01407    0.00297    0.00584    0.00888
O2    2    0.236239    0.621199    0.665118    11.00000    0.03319    0.01990 =
         0.01466    0.00382    0.00676    0.01010
N1    3    0.205513    0.861930    0.974693    11.00000    0.02422    0.01638 =
         0.01371    0.00500    0.00465    0.00495
N2    3    0.260238    0.574535    0.497369    11.00000    0.02292    0.01627 =
         0.01434    0.00561    0.00515    0.00629
C1    4    0.249942    1.019747    0.989125    11.00000    0.01855    0.01650 =
         0.01868    0.00352    0.00594    0.00474
C2    4    0.234050    1.095375    0.908767    11.00000    0.03329    0.02063 =
         0.01715    0.00403    0.00465    0.00834
AFIX  43
H2    6    0.195142    1.042722    0.839170    11.00000   -1.20000
AFIX   0
C3    4    0.275970    1.249276    0.931793    11.00000    0.03743    0.02095 =
         0.02498    0.00934    0.00885    0.01015
AFIX  43
H3    6    0.266060    1.301806    0.877286    11.00000   -1.20000
AFIX   0
C4    4    0.331973    1.327155    1.033039    11.00000    0.02664    0.01675 =
         0.02848    0.00359    0.00987    0.00583
AFIX  43
H4    6    0.359178    1.432192    1.047840    11.00000   -1.20000
AFIX   0
C5    4    0.347998    1.250811    1.112465    11.00000    0.02613    0.02087 =
         0.02003   -0.00077    0.00679    0.00523
AFIX  43
H5    6    0.386573    1.303734    1.181995    11.00000   -1.20000
AFIX   0
C6    4    0.307894    1.097001    1.090960    11.00000    0.02379    0.02074 =
         0.01684    0.00449    0.00582    0.00617
AFIX  43
H6    6    0.320031    1.044962    1.145575    11.00000   -1.20000
AFIX   0
C7    4    0.186436    0.764093    0.889731    11.00000    0.01818    0.01831 =
         0.01639    0.00326    0.00256    0.00457
C8    4    0.134026    0.603022    0.895838    11.00000    0.03004    0.01671 =
         0.02155    0.00405    0.00530    0.00486
AFIX 137
H8A   6   -0.006812    0.553716    0.864800    11.00000   -1.50000
H8B   6    0.157393    0.593867    0.968273    11.00000   -1.50000
H8C   6    0.217160    0.555952    0.858443    11.00000   -1.50000
AFIX   0
C9    4    0.247310    0.420740    0.482185    11.00000    0.01697    0.01619 =
         0.01843    0.00403    0.00471    0.00512
C10   4    0.259254    0.342822    0.561878    11.00000    0.02595    0.01993 =
         0.01674    0.00379    0.00380    0.00746
AFIX  43
H10   6    0.275176    0.391188    0.631532    11.00000   -1.20000
AFIX   0
C11   4    0.247489    0.193086    0.537810    11.00000    0.02785    0.02107 =
         0.02364    0.00924    0.00496    0.00928
AFIX  43
H11   6    0.256422    0.139456    0.591755    11.00000   -1.20000
AFIX   0
C12   4    0.223002    0.120986    0.436639    11.00000    0.02444    0.01744 =
         0.02729    0.00428    0.00688    0.00815
AFIX  43
H12   6    0.213171    0.018354    0.421188    11.00000   -1.20000
AFIX   0
C13   4    0.212919    0.199879    0.357903    11.00000    0.02631    0.02172 =
         0.01962    0.00070    0.00707    0.00843
AFIX  43
H13   6    0.196856    0.151079    0.288343    11.00000   -1.20000
AFIX   0
C14   4    0.226176    0.349661    0.380242    11.00000    0.02275    0.02097 =
         0.01697    0.00589    0.00626    0.00713
AFIX  43
H14   6    0.220859    0.403536    0.326216    11.00000   -1.20000
AFIX   0
C15   4    0.256395    0.666092    0.581750    11.00000    0.01638    0.01795 =
         0.01678    0.00362    0.00261    0.00439
C16   4    0.274627    0.823765    0.574394    11.00000    0.02493    0.01661 =
         0.02251    0.00440    0.00585    0.00645
AFIX 137
H16A  6    0.145435    0.841245    0.576130    11.00000   -1.50000
H16B  6    0.316262    0.842749    0.509563    11.00000   -1.50000
H16C  6    0.374149    0.890788    0.632662    11.00000   -1.50000
AFIX   0
B1    5    0.308422    0.733854    0.240666    11.00000    0.03617    0.01964 =
         0.01520    0.00516    0.00155    0.00276
H1N   6    0.197721    0.825020    1.028883    11.00000    0.02843
H2N   6    0.262737    0.611359    0.442557    11.00000    0.02412
H1H   6    0.211288    0.732266    0.753993    11.00000    0.10045
HKLF 4
REM
REM wR2 = 0.0994, GooF = S = 1.038, Restrained GooF = 1.038 for all data
REM R1 = 0.0361 for 3204 Fo > 4sig(Fo) and 0.0365 for all 3261 data
REM 241 parameters refined using 1 restraints
END
WGHT      0.0515      0.4180
REM Highest difference peak  0.498,  deepest hole -0.285,  1-sigma level  0.042
Q1    1   0.3076  0.6448  0.2932  11.00000  0.05    0.50
Q2    1   0.0692  0.7654  0.2865  11.00000  0.05    0.38
Q3    1   0.2208  0.6879  0.7163  11.00000  0.05    0.30
Q4    1   0.3535  0.8740  0.2948  11.00000  0.05    0.27
Q5    1   0.2640  0.7439  0.5784  11.00000  0.05    0.24
Q6    1   0.1613  0.6816  0.8942  11.00000  0.05    0.23
Q7    1   0.2302  0.3743  0.5209  11.00000  0.05    0.22
Q8    1   0.3244  1.1708  1.1008  11.00000  0.05    0.21
Q9    1   0.2569  1.0585  1.0417  11.00000  0.05    0.21
Q10   1   0.2100  0.3831  0.4338  11.00000  0.05    0.21
Q11   1   0.3077  1.0615  1.0377  11.00000  0.05    0.20
Q12   1   0.2366  0.2653  0.5416  11.00000  0.05    0.20
Q13   1   0.2112  0.2785  0.3766  11.00000  0.05    0.20
Q14   1   0.2430  1.0605  0.9501  11.00000  0.05    0.20
Q15   1   0.1997  0.1621  0.3997  11.00000  0.05    0.19
Q16   1   0.1901  0.1503  0.4863  11.00000  0.05    0.18
Q17   1   0.2470  1.1717  0.9276  11.00000  0.05    0.18
Q18   1   0.2531  1.2791  0.9868  11.00000  0.05    0.18
Q19   1   0.2260  0.9462  0.9771  11.00000  0.05    0.17
Q20   1   0.2614  0.4966  0.4963  11.00000  0.05    0.17
;
_shelx_res_checksum              72028
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
F F1 0.17479(13) 0.72969(10) 0.15243(6) 0.0363(2) Uani d 1 . .
F F2 0.45003(17) 0.87053(10) 0.26709(8) 0.0523(3) Uani d 1 . .
F F3 0.39396(17) 0.62099(11) 0.22065(8) 0.0468(3) Uani d 1 . .
F F4 0.20689(16) 0.70838(12) 0.32094(7) 0.0468(3) Uani d 1 . .
O O1 0.20732(14) 0.80521(9) 0.80500(6) 0.0217(2) Uani d 1 . .
O O2 0.23624(14) 0.62120(9) 0.66512(6) 0.0219(2) Uani d 1 . .
N N1 0.20551(16) 0.86193(11) 0.97469(8) 0.0180(2) Uani d 1 . .
N N2 0.26024(15) 0.57454(11) 0.49737(8) 0.0173(2) Uani d 1 . .
C C1 0.24994(17) 1.01975(13) 0.98913(9) 0.0178(3) Uani d 1 . .
C C2 0.2341(2) 1.09537(14) 0.90877(10) 0.0236(3) Uani d 1 . .
H H2 0.195142 1.042722 0.839170 0.028 Uiso calc 1 . .
C C3 0.2760(2) 1.24928(15) 0.93179(11) 0.0267(3) Uani d 1 . .
H H3 0.266060 1.301806 0.877286 0.032 Uiso calc 1 . .
C C4 0.3320(2) 1.32715(14) 1.03304(10) 0.0237(3) Uani d 1 . .
H H4 0.359178 1.432192 1.047840 0.028 Uiso calc 1 . .
C C5 0.34800(19) 1.25081(14) 1.11246(10) 0.0230(3) Uani d 1 . .
H H5 0.386573 1.303734 1.181995 0.028 Uiso calc 1 . .
C C6 0.30789(19) 1.09700(14) 1.09096(9) 0.0203(3) Uani d 1 . .
H H6 0.320031 1.044962 1.145575 0.024 Uiso calc 1 . .
C C7 0.18644(18) 0.76409(13) 0.88973(9) 0.0179(3) Uani d 1 . .
C C8 0.1340(2) 0.60302(14) 0.89584(10) 0.0232(3) Uani d 1 . .
H H8A -0.006812 0.553716 0.864800 0.035 Uiso calc 1 . .
H H8B 0.157393 0.593867 0.968273 0.035 Uiso calc 1 . .
H H8C 0.217160 0.555952 0.858443 0.035 Uiso calc 1 . .
C C9 0.24731(17) 0.42074(13) 0.48218(9) 0.0170(2) Uani d 1 . .
C C10 0.25925(19) 0.34282(14) 0.56188(10) 0.0208(3) Uani d 1 . .
H H10 0.275176 0.391188 0.631532 0.025 Uiso calc 1 . .
C C11 0.2475(2) 0.19309(14) 0.53781(10) 0.0233(3) Uani d 1 . .
H H11 0.256422 0.139456 0.591755 0.028 Uiso calc 1 . .
C C12 0.22300(19) 0.12099(14) 0.43664(10) 0.0225(3) Uani d 1 . .
H H12 0.213171 0.018354 0.421188 0.027 Uiso calc 1 . .
C C13 0.21292(19) 0.19988(14) 0.35790(10) 0.0224(3) Uani d 1 . .
H H13 0.196856 0.151079 0.288343 0.027 Uiso calc 1 . .
C C14 0.22618(18) 0.34966(14) 0.38024(9) 0.0196(3) Uani d 1 . .
H H14 0.220859 0.403536 0.326216 0.024 Uiso calc 1 . .
C C15 0.25639(17) 0.66609(13) 0.58175(9) 0.0172(3) Uani d 1 . .
C C16 0.27463(19) 0.82377(13) 0.57439(10) 0.0211(3) Uani d 1 . .
H H16A 0.145435 0.841245 0.576130 0.032 Uiso calc 1 . .
H H16B 0.316262 0.842749 0.509563 0.032 Uiso calc 1 . .
H H16C 0.374149 0.890788 0.632662 0.032 Uiso calc 1 . .
B B1 0.3084(2) 0.73385(16) 0.24067(11) 0.0250(3) Uani d 1 . .
H H1N 0.198(2) 0.8250(19) 1.0289(14) 0.028(4) Uiso d 1 . .
H H2N 0.263(2) 0.6114(18) 0.4426(13) 0.024(4) Uiso d 1 . .
H H1H 0.211(4) 0.732(2) 0.7540(16) 0.100(10) 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 0.0403(5) 0.0370(5) 0.0223(4) -0.0034(4) -0.0040(3) 0.0153(3)
F2 0.0645(7) 0.0252(5) 0.0435(6) -0.0108(4) -0.0187(5) 0.0074(4)
F3 0.0661(7) 0.0406(5) 0.0433(6) 0.0272(5) 0.0181(5) 0.0094(4)
F4 0.0645(7) 0.0642(7) 0.0284(5) 0.0313(5) 0.0211(4) 0.0265(4)
O1 0.0330(5) 0.0191(4) 0.0141(4) 0.0089(4) 0.0058(4) 0.0030(3)
O2 0.0332(5) 0.0199(4) 0.0147(4) 0.0101(4) 0.0068(4) 0.0038(3)
N1 0.0242(5) 0.0164(5) 0.0137(5) 0.0049(4) 0.0047(4) 0.0050(4)
N2 0.0229(5) 0.0163(5) 0.0143(5) 0.0063(4) 0.0052(4) 0.0056(4)
C1 0.0186(6) 0.0165(6) 0.0187(6) 0.0047(4) 0.0059(5) 0.0035(5)
C2 0.0333(7) 0.0206(6) 0.0172(6) 0.0083(5) 0.0046(5) 0.0040(5)
C3 0.0374(8) 0.0210(6) 0.0250(7) 0.0102(6) 0.0089(6) 0.0093(5)
C4 0.0266(7) 0.0167(6) 0.0285(7) 0.0058(5) 0.0099(5) 0.0036(5)
C5 0.0261(6) 0.0209(6) 0.0200(6) 0.0052(5) 0.0068(5) -0.0008(5)
C6 0.0238(6) 0.0207(6) 0.0168(6) 0.0062(5) 0.0058(5) 0.0045(5)
C7 0.0182(6) 0.0183(6) 0.0164(6) 0.0046(5) 0.0026(4) 0.0033(4)
C8 0.0300(7) 0.0167(6) 0.0216(6) 0.0049(5) 0.0053(5) 0.0041(5)
C9 0.0170(6) 0.0162(6) 0.0184(6) 0.0051(4) 0.0047(4) 0.0040(5)
C10 0.0259(6) 0.0199(6) 0.0167(6) 0.0075(5) 0.0038(5) 0.0038(5)
C11 0.0278(7) 0.0211(6) 0.0236(6) 0.0093(5) 0.0050(5) 0.0092(5)
C12 0.0244(6) 0.0174(6) 0.0273(7) 0.0082(5) 0.0069(5) 0.0043(5)
C13 0.0263(6) 0.0217(6) 0.0196(6) 0.0084(5) 0.0071(5) 0.0007(5)
C14 0.0228(6) 0.0210(6) 0.0170(6) 0.0071(5) 0.0063(5) 0.0059(5)
C15 0.0164(5) 0.0179(6) 0.0168(6) 0.0044(4) 0.0026(4) 0.0036(4)
C16 0.0249(6) 0.0166(6) 0.0225(6) 0.0065(5) 0.0058(5) 0.0044(5)
B1 0.0362(8) 0.0196(7) 0.0152(7) 0.0028(6) 0.0015(6) 0.0052(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
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
C7 O1 H1H . . 114.0(19) ?
C7 N1 C1 . . 129.10(11) ?
C7 N1 H1N . . 114.4(11) ?
C1 N1 H1N . . 116.3(11) ?
C15 N2 C9 . . 129.59(10) ?
C15 N2 H2N . . 115.5(11) ?
C9 N2 H2N . . 114.8(11) ?
C2 C1 C6 . . 120.46(11) ?
C2 C1 N1 . . 123.78(11) ?
C6 C1 N1 . . 115.75(11) ?
C1 C2 C3 . . 119.00(12) ?
C1 C2 H2 . . 120.5 ?
C3 C2 H2 . . 120.5 ?
C4 C3 C2 . . 121.00(12) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C5 C4 C3 . . 119.53(12) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 120.32(12) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 119.69(11) ?
C1 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
O1 C7 N1 . . 120.94(11) ?
O1 C7 C8 . . 121.04(11) ?
N1 C7 C8 . . 118.00(11) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C14 C9 C10 . . 120.27(11) ?
C14 C9 N2 . . 115.64(10) ?
C10 C9 N2 . . 124.07(11) ?
C11 C10 C9 . . 118.97(11) ?
C11 C10 H10 . . 120.5 ?
C9 C10 H10 . . 120.5 ?
C12 C11 C10 . . 121.13(12) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C11 C12 C13 . . 119.45(11) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C14 C13 C12 . . 120.38(12) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C9 . . 119.78(11) ?
C13 C14 H14 . . 120.1 ?
C9 C14 H14 . . 120.1 ?
O2 C15 N2 . . 121.22(11) ?
O2 C15 C16 . . 121.29(11) ?
N2 C15 C16 . . 117.48(10) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
F2 B1 F3 . . 111.25(14) ?
F2 B1 F4 . . 110.09(12) ?
F3 B1 F4 . . 107.84(11) ?
F2 B1 F1 . . 109.04(11) ?
F3 B1 F1 . . 108.86(12) ?
F4 B1 F1 . . 109.74(13) ?
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 . 1.3946(17) ?
F2 B1 . 1.3693(17) ?
F3 B1 . 1.3849(18) ?
F4 B1 . 1.3889(18) ?
O1 C7 . 1.2679(15) ?
O1 H1H . 0.906(10) ?
O2 C15 . 1.2651(15) ?
N1 C7 . 1.3199(16) ?
N1 C1 . 1.4268(15) ?
N1 H1N . 0.854(18) ?
N2 C15 . 1.3251(16) ?
N2 C9 . 1.4253(15) ?
N2 H2N . 0.859(17) ?
C1 C2 . 1.3901(17) ?
C1 C6 . 1.3907(17) ?
C2 C3 . 1.3908(18) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3857(19) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3843(19) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3909(18) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.4958(17) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C14 . 1.3936(17) ?
C9 C10 . 1.3941(17) ?
C10 C11 . 1.3917(17) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3838(19) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3884(18) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.3882(17) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.4931(16) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 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
N1 H1N F1 1_556 0.854(18) 2.007(19) 2.8606(13) 177.6(16) yes
N2 H2N F4 . 0.859(17) 2.033(18) 2.8744(14) 166.0(15) yes
O1 H1H O2 . 0.906(10) 1.530(10) 2.4333(12) 174(3) 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
C7 N1 C1 C2 . . . . 16.3(2) ?
C7 N1 C1 C6 . . . . -165.00(12) ?
C6 C1 C2 C3 . . . . -0.3(2) ?
N1 C1 C2 C3 . . . . 178.26(12) ?
C1 C2 C3 C4 . . . . -0.3(2) ?
C2 C3 C4 C5 . . . . 0.5(2) ?
C3 C4 C5 C6 . . . . -0.1(2) ?
C2 C1 C6 C5 . . . . 0.73(19) ?
N1 C1 C6 C5 . . . . -177.98(11) ?
C4 C5 C6 C1 . . . . -0.50(19) ?
C1 N1 C7 O1 . . . . -0.2(2) ?
C1 N1 C7 C8 . . . . -178.57(11) ?
C15 N2 C9 C14 . . . . 170.86(12) ?
C15 N2 C9 C10 . . . . -10.7(2) ?
C14 C9 C10 C11 . . . . -0.71(18) ?
N2 C9 C10 C11 . . . . -179.10(11) ?
C9 C10 C11 C12 . . . . -0.42(19) ?
C10 C11 C12 C13 . . . . 1.0(2) ?
C11 C12 C13 C14 . . . . -0.35(19) ?
C12 C13 C14 C9 . . . . -0.78(19) ?
C10 C9 C14 C13 . . . . 1.31(19) ?
N2 C9 C14 C13 . . . . 179.82(11) ?
C9 N2 C15 O2 . . . . -1.05(19) ?
C9 N2 C15 C16 . . . . 179.57(11) ?