#------------------------------------------------------------------------------
#$Date: 2024-08-09 04:46:27 +0300 (Fri, 09 Aug 2024) $
#$Revision: 294065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312565.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_2312565
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 +, Br-, C8 H9 N1 O1'
_chemical_formula_moiety         'C8 H10 N1 O1 +, Br-, C8 H9 N1 O1'
_chemical_formula_sum            'C16 H19 Br N2 O2'
_chemical_formula_weight         351.24
_chemical_name_systematic
;
<i>N</i>-(1-Hydroxyethylidene)anilinium bromide--<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                104.385(3)
_cell_angle_beta                 98.342(2)
_cell_angle_gamma                96.386(2)
_cell_formula_units_Z            3
_cell_length_a                   7.8794(2)
_cell_length_b                   9.7748(3)
_cell_length_c                   16.2720(4)
_cell_measurement_reflns_used    12581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.0150
_cell_measurement_theta_min      4.6690
_cell_volume                     1186.86(6)
_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_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_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 0.982
_diffrn_measured_fraction_theta_max 0.977
_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_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8381
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.496
_diffrn_reflns_theta_min         2.850
_diffrn_source                   'microsource tube '
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.591
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2023), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       brick
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.895
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         8381
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0544
_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^)+(0.1085P)^2^+0.3679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                7175
_reflns_number_total             8381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3058.cif
_cod_data_source_block           ACTHBr
_cod_database_code               2312565
_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 3.92705 1.56267   1
   0   0   2 32.7503 3.44716   1
   0   0   3 4614.69 20.5803   1
   0   0   4 567.585 10.0861   1
   0   2   3 39.8414 11.3711  -2
   0   0  -5 39.8414 11.3711   1
   0   0  -6 61800.1 138.748   1
   0   0  -7 108.658 14.1414   1
   0   0  -8 106.985 42.2731   1
   0  -3  -5 82.6988 28.0954  -2
   0   0   8 82.6988 28.0954   1
   0   0   9 7365.79 105.310   1
   0  -4  -6 779.524 30.1403  -2
   0   0  10 779.524 30.1403   1
   0   0 -11 122.654 13.4880   1
   0   0 -12 1807.25 36.8223   1
   0  -5  -8 675.669 37.0987  -2
   0   0  13 675.669 37.0987   1
   0   0 -14-0.16851 18.0367   1
   0   0 -15 1726.94 90.0261   1
   0   6   9 4586.54 106.686  -2
   0   0 -15 4586.54 106.686   1
   0   0 -16 4.70347 15.1420   1
   0   0 -17 10.9693 13.6545   1
   0   7  11 4472.32 85.5184  -2
   0   0 -18 4472.32 85.5184   1
   0   8  10 652.394 62.5232  -2
   0   1 -19 652.394 62.5232   1
   0   1 -18 267.696 19.5617   1
   0   1 -17 149.786 17.4501   1
   0   1 -16 1160.47 38.8433   1
   0   1 -15 3.88509 15.8606   1
   0   6   7 675.206 35.3007  -2
   0   1 -14 675.206 35.3007   1
   0  -1  13 8466.83 87.2080   1
   0  -1  12 50.0747 14.5689   1
   0  -5  -5 523.892 26.0146  -2
   0  -1  11 523.892 26.0146   1
   0  -1  10 23624.8 139.501   1
   0  -1   9 358.930 42.6192   1
   0   4   4 930.412 84.7121  -2
   0   1  -9 930.412 84.7121   1
   0  -1   8 138.418 21.6739   1
   0  -1   7 13184.1 90.4921   1
   0  -3  -2 1705.62 64.3751  -2
   0  -1   6 1705.62 64.3751   1
   0  -1   5 167.564 10.6896   1
   0  -1   4 25345.0 61.1670   1
   0  -1   3 243.207 6.19887   1
   0  -1   2 332.680 7.03697   1
   0   1  -1 70932.6 157.797   1
   0   1  -1 30246.0 81.3142  -2
   0   1  -1 30246.0 81.3142   1
   0  -1   0 190.518 4.71079   1
   0   1   1-3.14871 3.82725   1
   0  -1  -2 272.275 6.69603   1
   0   1   3 1004.60 11.6622   1
   0   1   4 484.706 17.0976  -2
   0  -1  -4 484.706 17.0976   1
   0   1   5 16317.0 71.4394   1
   0   1   6 12.5587 10.9696   1
   0  -1  -7 107.317 39.0581   1
   0  -2  -6 205.505 22.6784  -2
   0   1   7 205.505 22.6784   1
   0   1   8 5407.46 71.5738   1
   0   3   7 231.374 24.2970  -2
   0  -1  -9 231.374 24.2970   1
   0  -1 -10 49.4938 17.4247   1
   0  -3  -8 132.561 68.0777  -2
   0   1  10 132.561 68.0777   1
   0  -1 -11 2865.84 48.6777   1
   0   4   9 142.260 26.5694  -2
   0  -1 -12 142.260 26.5694   1
   0   1  13 379.804 29.2560   1
   0  -1 -15 30.2526 22.5520   1
   0  -1 -16 12.6046 19.0702   1
   0   6  12 5411.42 101.519  -2
   0  -1 -17 5411.42 101.519   1
   0  -1 -18 6.79454 13.0352   1
   0   2 -19 19.9726 14.2539   1
   0   2 -18-13.4676 16.8862   1
   0   2 -17 3551.87 67.0730   1
   0   2 -16 118.079 20.8299   1
   0   7   6 717.779 38.3032  -2
   0   2 -15 717.779 38.3032   1
   0  -2  14 5828.24 67.4493   1
   0   2 -13 531.956 23.7029   1
   0   6   4 1318.61 40.7447  -2
   0   2 -12 1318.61 40.7447   1
   0   2 -11 11924.8 81.9999   1
   0  -2  10 147.907 44.8252   1
   0   5   3 532.388 56.9399  -2
   0   2 -10 532.388 56.9399   1
   0  -2   9 845.672 36.1646   1
   0  -2   8 25819.3 144.680   1
   0  -4  -1 564.450 27.4632  -2
   0  -2   7 564.450 27.4632   1
   0  -2   6 828.513 21.8766   1
   0   2  -5 54831.4 147.819   1
   0  -2   4 474.255 12.1523   1
   0   2  -3 652.696 14.0879   1
   0   2  -2 140317. 334.325  -2
   0   2  -2 140317. 334.325   1
   0  -2   1 427.056 10.1270   1
   0  -2   0 493.297 10.5236   1
   0  -2  -1 21351.5 53.3971   1
   0   2   2 5.41336 7.59361   1
   0   0   5 34.9572 14.1685  -2
   0  -2  -3 34.9572 14.1685   1
   0  -2  -4 17072.3 65.7373   1
   0   2   5 237.532 12.1517   1
   0  -2  -6 46.6476 17.1696   1
   0  -1  -7 137.194 20.2914  -2
   0   2   6 137.194 20.2914   1
   0   2   7 10199.2 84.7952   1
   0  -2  -8 49.4129 21.8530  -2
   0   2   8 49.4129 21.8530   1
   0  -2  -9 2.62921 11.7589   1
   0  -2  -9 18.2082 60.6150  -2
   0   2   9 18.2082 60.6150   1
   0  -2 -10 6186.43 72.9852   1
   0  -3 -10 283.745 33.7130  -2
   0   2  11 283.745 33.7130   1
   0  -2 -12 568.952 28.9255   1
   0   4  11 14134.3 295.736  -2
   0  -2 -13 14134.3 295.736   1
   0  -2 -14 370.158 28.5914   1
   0  -2 -15 22.2097 18.7793   1
   0   5  13 5332.84 125.062  -2
   0  -2 -16 5332.84 125.062   1
   0  -2 -17 0.14155 14.1681   1
   0   3 -19 172.793 21.9384   1
   0   3 -18 818.620 39.3825   1
   0   3 -17 174.318 29.0712   1
   0   8   5 772.095 43.3153  -2
   0   3 -16 772.095 43.3153   1
   0   3 -15 6203.08 78.9592   1
   0   3 -14 444.851 30.0511   1
   0  -3  13 638.096 86.6811   1
   0   7   3 2079.64 99.3085  -2
   0   3 -13 2079.64 99.3085   1
   0   3 -12 12348.5 110.433   1
   0  -3  11 768.672 56.4431   1
   0   3 -10 1119.34 50.7338   1
   0   3  -9 7197.02 115.157   1
   0  -5   0 1310.82 86.1852  -2
   0  -3   8 1310.82 86.1852   1
   0  -3   7 2245.44 50.7271   1
   0  -3   6 28348.1 126.297   1
   0  -3   5 896.449 22.0548   1
   0   3  -4 1143.75 19.1028   1
   0   3  -3 19853.3 135.417  -2
   0   3  -3 19853.3 135.417   1
   0   3  -2 592.392 15.7301   1
   0  -3   1 355.542 12.5573   1
   0  -3   0 24805.7 74.4382   1
   0  -3  -1 259.418 11.8976   1
   0   1  -6 1545.11 97.9446  -2
   0   3   2 1545.11 97.9446   1
   0  -3  -3 143.148 12.6302   1
   0  -3  -4 3.08106 10.9447   1
   0  -3  -5-14.2428 25.2939   1
   0   0  -8 90.0278 18.2931  -2
   0   3   5 90.0278 18.2931   1
   0   3   6 3708.91 47.1324   1
   0   1   9 288.356 22.8407  -2
   0  -3  -7 288.356 22.8407   1
   0  -3  -8 380.381 18.6666   1
   0  -3  -9 2333.45 40.2487   1
   0   2  11 230.205 26.7366  -2
   0  -3 -10 230.205 26.7366   1
   0  -3 -11 360.076 26.2711   1
   0   3  12 1259.54 72.3286  -2
   0  -3 -12 1259.54 72.3286   1
   0  -3 -13 347.918 32.9891   1
   0   3  14 19.2719 19.4291   1
   0   4  14 15529.1 336.311  -2
   0  -3 -15 15529.1 336.311   1
   0   3  16 691.515 27.9169   1
   0   5  15 72.2325 21.6520  -2
   0  -3 -17 72.2325 21.6520   1
   0   4 -19 1501.86 61.6577   1
   0   4 -18 138.334 24.0982   1
   0   9   4 1623.88 72.8625  -2
   0   4 -17 1623.88 72.8625   1
   0   4 -16 7325.11 83.2169   1
   0   4 -15 627.752 31.0945   1
   0   4 -14 1525.24 59.8458   1
   0   8   2 1899.76 98.9804  -2
   0   4 -14 1899.76 98.9804   1
   0  -4  13 26767.8 143.775   1
   0  -4  12 202.904 33.4740   1
   0   4 -11 436.227 25.4422   1
   0   4 -10 3643.75 49.7760   1
   0   6  -1 2017.34 113.550  -2
   0   4  -9 2017.34 113.550   1
   0  -4   8 1223.20 44.4027   1
   0  -4   7 46794.4 249.229   1
   0  -4   6 792.757 27.0389   1
   0   4  -5 320.826 17.2012   1
   0  -4   4 299.412 22.9082  -2
   0  -4   4 299.412 22.9082   1
   0   4  -3 503.074 17.6872   1
   0   4  -2 407.298 16.6233   1
   0  -4   1 3432.25 38.0730   1
   0   4   0 199.469 15.1634   1
   0   2  -7 453.847 23.3010  -2
   0   4   1 453.847 23.3010   1
   0  -4  -2 693.536 20.2910   1
   0   4   3 646.871 21.2279   1
   0  -4  -4 884.913 60.6977   1
   0   1  -9 1071.67 37.5717  -2
   0   4   4 1071.67 37.5717   1
   0   4   5 39064.6 157.965   1
   0   0  10 657.273 26.3295  -2
   0  -4  -6 657.273 26.3295   1
   0  -4  -7 149.123 17.7086   1
   0   4   8 2310.65 47.8249   1
   0   1  12 156.295 25.0702  -2
   0  -4  -9 156.295 25.0702   1
   0   4  10 716.185 36.7612   1
   0   2  13 15949.5 215.528  -2
   0  -4 -11 15949.5 215.528   1
   0  -4 -12-5.26198 19.0839   1
   0  -4 -13 348.735 27.4510   1
   0   3  15 13307.7 211.771  -2
   0  -4 -14 13307.7 211.771   1
   0  -4 -15 1.99957 14.0715   1
   0   4  16 30.3283 21.0102  -2
   0  -4 -16 30.3283 21.0102   1
   0   5 -19 642.243 27.9875   1
   0  10   3 519.098 35.3778  -2
   0   5 -18 519.098 35.3778   1
   0   5 -17 6761.53 86.5504   1
   0   5 -16 273.831 27.4791   1
   0   5 -15 655.527 36.7821   1
   0   5 -14 412.819 27.1915   1
   0   5 -13 2630.56 53.9539   1
   0   5 -12 2731.59 56.0116   1
   0   5 -11 214.681 21.3429   1
   0  -7   2 1294.51 85.3567  -2
   0  -5  10 1294.51 85.3567   1
   0   5  -9 979.345 25.6301   1
   0  -5   8 11689.7 132.403   1
   0   5  -7 1090.03 42.6616   1
   0  -5   6 1353.81 36.4164   1
   0  -5   5 567.144 33.6971  -2
   0  -5   5 567.144 33.6971   1
   0  -5   4 147.364 19.7951   1
   0  -5   3 396.219 23.1796   1
   0   5  -2 17186.8 107.109   1
   0  -5   1 283.673 19.0611   1
   0   3  -8 1143.89 38.2305  -2
   0   5   0 1143.89 38.2305   1
   0  -5  -1 2282.79 39.6621   1
   0   5   2 433.971 22.7562   1
   0  -5  -3 722.356 30.6365   1
   0   2 -10 788.290 69.1347  -2
   0   5   3 788.290 69.1347   1
   0  -5  -4 6247.88 56.9269   1
   0  -5  -5 559.031 86.8923   1
   0   1 -11 563.307 32.3632  -2
   0   5   5 563.307 32.3632   1
   0  -5  -6 228.350 22.5290   1
   0  -5  -7 2986.91 52.2134   1
   0   0 -13 839.048 38.7557  -2
   0   5   8 839.048 38.7557   1
   0  -5  -9 533.105 40.6806   1
   0   1  14 7672.68 231.413  -2
   0  -5 -10 7672.68 231.413   1
   0  -5 -11 485.286 48.0317   1
   0   1  15 583.613 85.5624  -2
   0  -5 -11 583.613 85.5624   1
   0  -5 -12 58.6795 18.1825   1
   0   2  16 5615.42 111.661  -2
   0  -5 -13 5615.42 111.661   1
   0  -5 -14 223.618 18.5093   1
   0   3  17 112.565 24.4959  -2
   0  -5 -15 112.565 24.4959   1
   0   6 -18 3043.02 50.4737   1
   0   6 -17 508.198 27.8301   1
   0   6 -16 1961.38 51.2933   1
   0   6 -15 4467.91 67.8678   1
   0   6 -14 45.6568 19.3727   1
   0   6 -13 248.528 24.8364   1
   0  -6  12 8945.81 100.764   1
   0   8  -3 2258.46 89.7166  -2
   0   6 -11 2258.46 89.7166   1
   0   6 -10 651.842 25.4730   1
   0   6  -9 2948.15 44.7310   1
   0   6  -8 651.418 23.8264   1
   0  -6   7 542.925 28.3010   1
   0   6  -6 12219.7 194.482  -2
   0   6  -6 12219.7 194.482   1
   0  -6   5 321.374 22.8549   1
   0  -6   4 456.888 24.8749   1
   0  -6   3 917.013 31.9201   1
   0  -6   2 477.597 25.3982   1
   0  -4   9 2287.31 123.342  -2
   0  -6   1 2287.31 123.342   1
   0  -6   0 10462.8 77.1502   1
   0   6   1 810.815 24.3305   1
   0  -6  -2 1963.85 44.5759   1
   0  -6  -3 8271.80 71.5937   1
   0   6   4 539.788 76.5051   1
   0  -2  12 965.777 40.5778  -2
   0  -6  -4 965.777 40.5778   1
   0   6   5 1173.64 36.4520   1
   0  -6  -6 4761.33 78.3326   1
   0  -1  14 523.869 43.5933  -2
   0  -6  -7 523.869 43.5933   1
   0   6   8 876.075 44.8744   1
   0   0  15 4729.48 91.0644  -2
   0  -6  -9 4729.48 91.0644   1
   0  -6 -10 122.669 36.4775   1
   0   0  16 317.918 72.4404  -2
   0  -6 -10 317.918 72.4404   1
   0   6  11 252.311 26.4606   1
   0   1  17 5441.55 104.804  -2
   0  -6 -12 5441.55 104.804   1
   0  -6 -13 85.4279 14.9406   1
   0   7 -18 333.005 23.6038   1
   0   7 -17 578.907 32.6148   1
   0   7 -16 691.739 27.5430   1
   0   7 -15 566.190 32.1991   1
   0   7 -14 968.297 35.2936   1
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   3  -7  10 1345.44 54.8017   2
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   3  -7  12 1.71837 31.7945   2
   3  -7  14 538.548 35.4160   2
   3  -7  15 69.1880 21.2703   2
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   3  -6   0 6382.93 65.6120   2
   3  -6   1 1481.04 34.0054   2
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   3  -6   3 3808.71 59.4639   2
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   3  -6   5 223.627 19.1940   2
   3  -6   6 1288.11 38.3230   2
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   3  -6   9 4910.08 71.4462   2
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   3  -6  11 165.008 36.4498   2
   3  -6  13 1587.42 43.8085   2
   3  -6  14 166.139 32.5602   2
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   3  -5   5 2017.56 36.3289   2
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   3  -5  12 58.6123 34.4117   2
   3  -5  13 1445.76 58.9884   2
   3  -5  14 2226.09 64.6808   2
   3  -5  15 79.7540 29.7112   2
   3  -5  17 241.596 25.1613   2
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  -3   4  12 93.1325 23.7358   2
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   3  -4 -10 21.6477 67.4052   2
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  -3   4   7 434.796 22.0825   2
  -3   4   6 218.972 19.1359   2
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   3  -4  -4 1045.67 30.1395   2
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  -3   4   0 794.728 26.1457   2
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   3  -4  12 6.96174 41.8990   2
   3  -4  13 4983.99 96.5691   2
   3  -4  14 1442.75 57.7343   2
   3  -4  16 752.850 34.2665   2
   3  -4  17 61.2478 17.2907   2
  -3   3  16 72.2754 39.3471   2
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  -3   3  11 517.542 49.4544   2
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  -3   3   8 176.559 15.5685   2
  -3   3   7 182.564 16.4338   2
  -3   3   6 13221.8 284.040   2
   3  -3  -5 1149.87 31.5517   2
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  -3   3 -10 6.36324 13.0449   2
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   3  -3  12 3964.01 70.4942   2
   3  -3  13 565.036 31.0538   2
   3  -3  15 1781.16 43.0505   2
   3  -3  16 345.802 25.4175   2
   3  -3  17 17.2584 14.8677   2
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   3  -2 -12-33.7039 68.2313   2
   3  -2 -11 383.807 24.4706   2
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   3  -2  -6 56.1678 15.6443   2
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   3  -2  -3 55.7636 12.9723   2
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   3  -2  11 5750.57 65.9643   2
   3  -2  12 306.849 29.5543   2
   3  -2  14 6012.07 75.2162   2
   3  -2  15 4.15246 22.6434   2
   3  -2  16 13.2181 22.3821   2
   3  -2  17 900.043 30.2766   2
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   3  -1 -13-45.7348 70.1998   2
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   3  -1  -5 2047.26 35.3467   2
   3  -1  -4 4296.41 47.8640   2
   3  -1  -3 46.1217 24.7751   2
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   3  -1  13 7372.71 84.0897   2
   3  -1  14 578.439 32.3156   2
   3  -1  15 194.846 41.5838   2
   3  -1  16 689.345 42.6679   2
   3   0 -19-21.2266 17.3748   2
   3   0 -18 1691.73 56.0662   2
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   3   0  -3 4447.68 42.3305   2
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   3   0  -1 1911.62 33.0396   2
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  -3   0  -8 291.455 15.1374   2
  -3   0  -9 7945.95 73.1022   2
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   3   0  12 7553.27 78.4688   2
   3   0  13 86.1016 18.9175   2
   3   0  14-10.4234 34.5116   2
   3   0  15 977.967 51.5122   2
   3   1 -19 1115.98 46.3511   2
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   3   1 -16 2322.82 113.502   2
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   3   1  -4 12219.6 97.6648   2
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   3   1  -2 908.628 24.1627   2
   3   1  -1 19279.4 91.0086   2
   3   1   1 779.893 27.0090   2
   3   1   2 27379.5 235.675   2
   3   1   3 27.1983 17.1719   2
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   3   1   8 8423.77 60.1556   2
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   3   1  11 5438.51 80.8496   2
   3   1  12 2.31024 23.0679   2
   3   1  13 3.49572 33.5837   2
   3   1  14 1066.02 67.1193   2
   3   1  16 2.25322 30.9950   2
   3   2 -18 149.428 26.5893   2
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   3   2  -4 3.72975 27.0666   2
   3   2  -3 174.131 18.4829   2
   3   2  -2 17679.1 109.943   2
   3   2   0 2825.74 47.9052   2
   3   2   1 21828.0 185.235   2
   3   2   2 1286.50 50.8625   2
   3   2   3 650.057 46.2404   2
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   3   2   7 16942.1 108.054   2
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   3   2  10 3531.31 69.0684   2
   3   2  11 499.198 52.1138   2
   3   2  13 928.864 76.7553   2
   3   2  15 20.3016 38.6551   2
   3   3 -19 14.9186 15.2736   2
   3   3 -18 50.1542 30.7431   2
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  -3  -3   7 501.376 29.6053   2
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  -3  -3   4 896.450 32.1962   2
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   3   3  -1 37.6077 27.2558   2
   3   3   0 14083.4 162.030   2
   3   3   1 332.272 32.5047   2
   3   3   2 554.169 40.3042   2
   3   3   4 130.651 12.2262   2
   3   3   5 187.245 13.7503   2
   3   3   6 15333.4 108.307   2
   3   3   7-2.78276 12.1342   2
   3   3   9-10.6937 25.2510   2
   3   3  10 6.32237 34.2778   2
   3   3  12 2193.54 106.986   2
   3   3  14 93.0567 48.1958   2
   3   4 -19 22.8239 17.9790   2
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  -3  -4  17 123.188 29.2611   2
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  -3  -4   8 21.9794 15.1619   2
  -3  -4   7 11458.5 89.5282   2
  -3  -4   6 510.533 24.2011   2
  -3  -4   5 656.020 31.6868   2
  -3  -4   4 7458.70 82.5223   2
  -3  -4   2 31.7990 23.9978   2
   3   4  -1 11964.3 207.519   2
   3   4   0 1433.36 78.3267   2
   3   4   1 428.081 16.8636   2
   3   4   3 162.079 11.7685   2
   3   4   4 822.093 20.7491   2
   3   4   5 8817.16 67.9320   2
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   3   4   8 305.191 28.0288   2
   3   4   9 123.899 23.8209   2
   3   4  11 3738.18 72.1724   2
   3   4  13 36.8214 33.8744   2
   3   5 -19 6.87648 15.5523   2
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   3   5 -13 25.2561 27.6405   2
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   3   5  -6 643.648 20.5791   2
   3   5  -5 7221.84 56.8670   2
   3   5  -3 4424.51 39.4424   2
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   3   5   0 133.322 14.6833   2
   3   5   2 413.495 17.3769   2
   3   5   3 94.8727 13.7517   2
   3   5   4 2651.29 42.5988   2
   3   5   5 363.160 21.3961   2
   3   5   7 905.070 34.4449   2
   3   5   8 162.573 25.2779   2
   3   5  10 2000.76 54.4856   2
   3   5  12 17.1840 29.4889   2
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   3   6 -12 652.946 53.1530   2
   3   6 -11 635.192 52.6098   2
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   3   6  -7 991.568 28.5877   2
   3   6  -6 5525.58 60.1217   2
   3   6  -4 289.313 16.3914   2
   3   6  -3 829.671 21.0603   2
   3   6  -2 42.1576 12.4934   2
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   3   6   1 96.2436 16.1138   2
   3   6   2 30.1402 15.1747   2
   3   6   3 2686.32 46.6656   2
   3   6   4 5.55318 17.9860   2
   3   6   6 1085.64 36.6312   2
   3   6   7 165.630 27.1330   2
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   3   6  11 156.515 29.8179   2
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   3   7 -11 1203.24 50.7706   2
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   3   7  -9 96.1670 19.1643   2
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   3   7  -5 793.501 24.8895   2
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   3   7   0 906.551 32.9476   2
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   3   7   2 196.854 26.4536   2
   3   7   3 113.768 22.9650   2
   3   7   5 2178.73 46.5554   2
   3   7   6 347.475 30.4601   2
   3   7   7 354.336 50.7184   2
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   3   8   5 542.076 38.6853   2
   3   8   6 752.805 38.1606   2
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   4  -8   2 2842.43 62.2353   2
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   4  -8   8 105.829 27.8215   2
   4  -8  10 46.7033 30.9093   2
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   4  -7  10 951.919 48.8727   2
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   4  -7  12 422.008 37.1553   2
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   4  -5  13 684.243 41.3633   2
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   4   0  13 17.7225 18.9659   2
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   4   3   4 93.3674 13.4626   2
   4   3   5 89.8696 14.3429   2
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   4   4   4 400.498 20.0443   2
   4   4   6 40.7525 16.1195   2
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   4   4  11 949.153 70.4294   2
   4   4  12 6.88875 31.6407   2
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   4   5  -2 9445.12 60.4765   2
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  -7   4   3 223.860 43.1412   2
   7  -4  -1 200.537 30.4377   2
  -7   4   0 88.4852 35.0780   2
   7  -4   2 230.112 31.1794   2
   7  -4   4 270.679 28.6961   2
   7  -4   5 88.9953 20.9628   2
   7  -4   7 2167.12 41.3738   2
   7  -4   8 1856.15 40.2819   2
   7  -4   9 522.863 23.7548   2
   7  -4  10 1362.36 33.5138   2
  -7   3  12 784.433 31.3633   2
  -7   3  11 44.1164 20.1356   2
  -7   3   9 1488.42 37.8043   2
  -7   3   7 173.514 27.1678   2
  -7   3   6 45.6460 27.7207   2
  -7   3   4 107.616 29.8515   2
   7  -3  -2 79.6222 26.8270   2
   7  -3  -1 33.3427 20.7129   2
   7  -3   1 1876.19 55.9165   2
   7  -3   3 1743.69 56.5420   2
   7  -3   4 177.274 26.0431   2
   7  -3   6 1699.67 56.3293   2
   7  -3   7 89.5300 29.4141   2
   7  -3   8 427.627 27.8524   2
   7  -3   9 2058.39 45.2536   2
   7  -3  11 26.2748 15.5870   2
  -7   2  13 2304.13 47.0158   2
  -7   2  12 200.715 27.8505   2
  -7   2  10 388.744 27.8441   2
   7  -2  -8 778.440 51.3477   2
  -7   2   7 571.997 39.8981   2
   7  -2  -5 623.515 27.9722   2
   7  -2  -3 687.152 38.6837   2
   7  -2  -2 198.076 25.3526   2
   7  -2   0 5.47766 21.3554   2
   7  -2   1 707.595 62.4878   2
   7  -2   2 2747.26 67.9428   2
   7  -2   3 291.640 31.1788   2
   7  -2   5 3722.61 67.7609   2
   7  -2   6 271.030 36.0428   2
   7  -2   7 37.5601 22.0048   2
   7  -2   8 4365.66 66.7447   2
   7  -2  10 5.32518 16.3715   2
   7  -2  11 541.176 41.2781   2
  -7   1  14 985.490 32.2399   2
  -7   1  13 12.8116 21.7665   2
  -7   1  11 251.869 24.7023   2
  -7   1   9 20.6491 27.7225   2
  -7   1   8 624.542 41.4571   2
   7  -1  -6 45.2371 17.8211   2
   7  -1  -5 4115.50 139.648   2
   7  -1  -4 126.088 22.6071   2
   7  -1  -3 7.75751 19.8497   2
   7  -1  -1 172.239 24.1588   2
   7  -1   0 20.8261 36.4536   2
   7  -1   1 6612.88 123.584   2
   7  -1   2 5.67242 19.0037   2
   7  -1   4 3364.55 75.9308   2
   7  -1   5 678.969 39.9408   2
   7  -1   6 622.798 46.0946   2
   7  -1   7 4874.74 72.4699   2
   7  -1   9 105.160 20.3714   2
   7  -1  10 1067.49 57.5973   2
  -7   0  15 418.557 22.3134   2
  -7   0  14 57.5447 20.8387   2
   7   0 -13 38.8987 25.8630   2
  -7   0  12 775.816 35.4598   2
  -7   0  10 14.5127 26.2457   2
  -7   0   9 1624.04 55.9482   2
  -7   0   7 315.679 24.4182   2
   7   0  -5 349.806 25.3624   2
   7   0  -4 155.811 17.5441   2
   7   0  -2 67.5281 15.8258   2
   7   0  -1 461.073 59.9652   2
   7   0   0 5540.70 115.950   2
   7   0   1 1362.52 49.6783   2
   7   0   3 4154.46 79.9263   2
   7   0   4 106.172 40.9550   2
   7   0   5 69.3485 39.1253   2
   7   0   6 3064.83 67.3915   2
   7   0   8-4.55665 20.4110   2
   7   0   9 369.158 29.3998   2
  -7  -1  15-7.80538 16.7685   2
  -7  -1  14 5.35657 21.1755   2
  -7  -1  13 708.007 38.4391   2
  -7  -1  11 87.3522 27.0672   2
  -7  -1  10 1312.83 49.0786   2
  -7  -1   8-0.45256 16.7168   2
   7   1  -7 2824.34 129.390   2
   7   1  -6 200.367 18.2428   2
   7   1  -5 20.8439 15.3783   2
   7   1  -3-3.96467 14.1570   2
   7   1  -2 278.004 39.1835   2
   7   1  -1 2177.82 62.5717   2
   7   1   0 11.5278 15.6330   2
   7   1   2 6564.80 126.686   2
   7   1   3 48.7822 28.8710   2
   7   1   4 8.54544 35.9818   2
   7   1   5 2660.08 78.1870   2
   7   1   7 287.611 30.6953   2
   7   1   8 1773.31 54.1869   2
  -7  -2  15 29.7891 20.0937   2
  -7  -2  14 357.551 35.3416   2
  -7  -2  12-14.7613 18.6534   2
  -7  -2  11 2581.33 57.9069   2
   7   2  -9 67.8331 29.6896   2
   7   2  -7 39.1515 15.7493   2
   7   2  -6 8.54117 14.5689   2
   7   2  -4 158.884 19.4185   2
   7   2  -3 12.6560 29.0442   2
   7   2  -2 2472.28 51.1904   2
   7   2  -1 38.8514 16.8758   2
   7   2   1 7503.38 96.0932   2
   7   2   2 570.606 37.6042   2
   7   2   3-4.38326 25.6472   2
   7   2   4 45.6771 21.3715   2
   7   2   6 463.405 34.0060   2
   7   2   7 1154.69 44.3869   2
  -7  -3  15 633.342 35.7931   2
  -7  -3  13 298.474 26.1789   2
  -7  -3  12 2084.92 57.2319   2
   7   3 -11 25.5258 34.5439   2
   7   3 -10 55.5770 25.6754   2
   7   3  -9 2274.71 119.148   2
   7   3  -8 74.7825 17.3572   2
   7   3  -7 37.0119 16.4421   2
   7   3  -5 44.8815 15.8287   2
   7   3  -4 4.64800 24.1900   2
   7   3  -3 1950.12 41.3378   2
   7   3  -2-7.01567 16.0317   2
   7   3   0 4157.67 84.2220   2
   7   3   1 116.348 32.1867   2
   7   3   2 98.0365 28.4662   2
   7   3   3 355.211 36.2844   2
   7   3   5 75.0750 21.3505   2
   7   3   6 2816.58 88.7831   2
  -7  -4  14 40.0344 15.2029   2
  -7  -4  13 1832.09 57.0225   2
   7   4 -12 0.87942 19.7536   2
   7   4 -11 17.6495 21.4473   2
   7   4 -10 959.298 77.7052   2
   7   4  -9 1.65081 15.1969   2
   7   4  -8 12.5097 16.5195   2
   7   4  -6 18.5060 17.0963   2
   7   4  -5 126.939 46.5639   2
   7   4  -4 905.922 41.4875   2
   7   4  -3 64.3463 21.2098   2
   7   4  -1 2178.03 60.9848   2
   7   4   0 40.4084 21.6537   2
   7   4   1 45.8698 24.8577   2
   7   4   2 232.941 24.1585   2
   7   4   4 80.9357 18.0796   2
   7   4   5 1926.32 53.8941   2
  -7  -5  13 135.096 23.2954   2
   7   5 -12 331.965 23.1897   2
   7   5 -11 1806.26 83.0260   2
   7   5 -10 190.214 21.8250   2
   7   5  -9 286.372 19.3895   2
   7   5  -7 426.266 28.6102   2
   7   5  -6 16.7555 16.3247   2
   7   5  -5 2378.79 50.6936   2
   7   5  -4 110.897 18.3390   2
   7   5  -2 1206.60 53.3681   2
   7   5  -1 487.061 30.5963   2
   7   5   0 155.409 26.4386   2
   7   5   1 1094.36 42.1794   2
   7   5   3 65.8639 27.7392   2
   7   6 -11 194.884 32.8577   2
   7   6 -10 19.8783 13.0796   2
   7   6  -8 901.968 32.8381   2
   7   6  -7 21.5026 13.8558   2
   7   6  -6 1664.51 38.2191   2
   7   6  -5 20.4216 13.6147   2
   7   6  -3 48.9769 21.4481   2
   7   6  -2 293.602 22.9380   2
   7   6  -1-15.9298 13.0618   2
   7   6   0 826.391 37.5525   2
   7   7  -8 298.023 23.4121   2
   7   7  -7 1860.03 37.5527   2
   7   7  -6 10.5424 11.5331   2
   7   7  -4 209.621 20.7115   2
   7   7  -3 24.7747 15.0658   2
  -8   7   5 14.6576 30.9563   2
  -8   7   4 140.543 24.1874   2
  -8   7   3 378.662 24.0705   2
  -8   7   2 733.707 30.3489   2
  -8   7   0 76.7960 18.1977   2
  -8   7  -1 33.6299 21.8043   2
  -8   7  -2 498.581 32.7136   2
  -8   7  -3 224.449 26.8020   2
   8  -7   5 24.2795 20.1891   2
   8  -6  -6 59.9204 25.5481   2
  -8   6   4 114.622 22.6709   2
  -8   6   3 761.070 35.2034   2
  -8   6   1 30.3151 25.3923   2
  -8   6   0 60.1843 27.4614   2
   8  -6   1 165.906 23.4858   2
   8  -6   2 338.330 20.9957   2
   8  -6   4 742.251 27.6857   2
   8  -6   5 20.9023 14.0842   2
   8  -6   6 1949.52 30.9887   2
  -8   6  -7 422.087 27.6137   2
  -8   5   9 130.740 17.1515   2
   8  -5  -7 433.677 36.9732   2
   8  -5  -5 68.5705 40.7334   2
   8  -5  -4 1065.33 51.1407   2
   8  -5  -2 125.634 47.3098   2
  -8   5   1 300.096 36.0810   2
   8  -5   0 60.7261 28.0556   2
   8  -5   1 108.072 23.1727   2
   8  -5   3 349.738 23.4630   2
   8  -5   4 626.179 25.5249   2
   8  -5   5 906.316 34.7189   2
   8  -5   6 573.634 20.1350   2
   8  -5   8 204.728 29.1910   2
  -8   4  10 69.8965 18.1762   2
  -8   4   8 541.029 32.5572   2
  -8   4   6 129.385 45.2629   2
   8  -4  -5 2254.02 70.5202   2
   8  -4  -3 280.799 35.6669   2
   8  -4  -2 1419.73 82.3669   2
   8  -4   0 376.516 37.4807   2
   8  -4   2 355.597 29.3401   2
   8  -4   3 55.4399 21.4207   2
   8  -4   4 1305.31 85.6480   2
   8  -4   5 242.174 20.0003   2
   8  -4   7 231.320 16.9093   2
   8  -4   8 191.607 16.1010   2
  -8   3  11 79.5825 19.0901   2
  -8   3   9 2545.53 56.1948   2
   8  -3  -6 437.833 31.0392   2
   8  -3  -4 33.2901 23.1522   2
   8  -3  -3 1056.99 72.3498   2
   8  -3  -1 81.5183 20.8893   2
   8  -3   1 451.370 39.4550   2
   8  -3   2 53.4755 28.3098   2
   8  -3   4 797.982 36.5860   2
   8  -3   6 459.434 29.2710   2
   8  -3   7 280.919 23.3173   2
  -8   2  12 3.16633 14.0309   2
  -8   2  10 2776.57 51.3622   2
   8  -2  -7 974.358 69.7841   2
   8  -2  -5 455.011 28.0427   2
   8  -2  -4 2849.57 110.903   2
   8  -2  -2-20.3608 17.6808   2
   8  -2   0 260.706 24.7146   2
   8  -2   1 267.048 27.9434   2
   8  -2   3 161.273 21.5851   2
   8  -2   5 502.803 30.1432   2
   8  -2   6 73.8931 18.0362   2
   8  -2   8 954.573 46.9670   2
  -8   1  13 48.1064 19.1372   2
  -8   1  11 2612.73 48.3985   2
   8  -1  -8 322.402 34.7095   2
   8  -1  -6 40.7053 17.4571   2
   8  -1  -5 1721.95 64.3112   2
   8  -1  -4 207.026 46.8926   2
   8  -1  -3 203.690 20.8811   2
   8  -1  -1 274.202 23.9406   2
   8  -1   0 37.2013 26.5387   2
   8  -1   2 198.752 22.5543   2
   8  -1   4 737.117 35.1909   2
   8  -1   5 138.528 26.0245   2
   8  -1   7 406.615 38.8886   2
  -8   0  12 930.868 27.8171   2
   8   0 -11 89.4486 32.1004   2
  -8   0  10 73.8522 22.2807   2
  -8   0   9 1111.90 37.6869   2
   8   0  -7 26.5200 17.0355   2
   8   0  -6 1311.95 58.0205   2
   8   0  -5 167.627 42.4894   2
   8   0  -4 17.6996 17.2715   2
   8   0  -2 25.7149 17.4920   2
   8   0  -1-8.20481 25.1963   2
   8   0   1 12.4965 24.6193   2
   8   0   3 1354.31 54.0357   2
   8   0   4 892.350 43.0797   2
   8   0   6 4337.94 76.2731   2
   8   0   7 210.960 30.7572   2
  -8  -1  13 526.456 23.4079   2
   8   1 -12 8.52525 17.5442   2
  -8  -1  11-11.6547 15.7681   2
  -8  -1  10 835.056 34.4416   2
   8   1  -8 71.8620 17.8913   2
   8   1  -7 316.942 29.4076   2
   8   1  -6 18.7943 28.1187   2
   8   1  -5 177.127 22.1254   2
   8   1  -3 35.6089 20.5007   2
   8   1  -2 39.2698 24.4985   2
   8   1   0 278.951 47.8874   2
   8   1   2 754.523 43.1654   2
   8   1   3 480.883 35.9414   2
   8   1   5 1631.63 50.4215   2
   8   1   6 91.4392 26.5026   2
   8   2 -13 35.2507 14.3249   2
  -8  -2  12 61.4232 17.5837   2
  -8  -2  11 789.919 34.5871   2
   8   2  -9 25.5835 21.2154   2
   8   2  -8 360.155 27.8979   2
   8   2  -7 60.6856 20.2426   2
   8   2  -6-5.07206 18.5003   2
   8   2  -4 219.521 20.1265   2
   8   2  -3 30.8521 17.2964   2
   8   2  -1 18.4772 16.8206   2
   8   2   1 3116.61 77.9161   2
   8   2   2 22.8580 21.9408   2
   8   2   4 6205.12 90.3315   2
   8   2   5 22.9915 23.1437   2
  -8  -3  12 317.144 22.5730   2
   8   3 -10 39.2062 19.1981   2
   8   3  -9 684.214 31.0821   2
   8   3  -8 13.7291 16.6310   2
   8   3  -7-7.40215 14.2624   2
   8   3  -5-7.73311 14.6901   2
   8   3  -4-8.71903 14.3484   2
   8   3  -2 191.146 22.7919   2
   8   3   0 2426.68 70.8229   2
   8   3   1-0.95275 20.3948   2
   8   3   3 2148.34 55.2675   2
   8   4 -11 82.0879 26.9854   2
   8   4 -10 714.408 52.4015   2
   8   4  -9-10.5269 13.8510   2
   8   4  -8 24.0138 15.0254   2
   8   4  -6 50.3695 17.4719   2
   8   4  -5-1.06732 15.2869   2
   8   4  -3 10.0630 14.5383   2
   8   4  -1 2489.82 96.0565   2
   8   4   0 143.052 32.5568   2
   8   4   2 1427.31 66.0594   2
   8   5  -9 200.616 20.3308   2
   8   5  -7 18.7096 12.4443   2
   8   5  -6 328.534 20.2709   2
   8   5  -5 429.427 23.8509   2
   8   5  -4 43.1084 16.0658   2
   8   5  -2 2028.31 75.3827   2
   8   5  -1 63.1696 23.0985   2
   9  -5  -4 327.915 35.9645   2
   9  -5  -2 26.9800 11.4817   2
   9  -5  -1 291.213 26.7683   2
   9  -5   1-12.3794 13.7893   2
   9  -5   2-25.4578 21.1283   2
   9  -4  -5 91.3808 19.9218   2
   9  -4  -3 93.5401 36.2085   2
   9  -4  -2 322.967 22.6355   2
   9  -4   0 99.6856 15.0826   2
   9  -4   1 164.023 39.4540   2
   9  -4   2 145.935 14.4842   2
   9  -4   3 361.567 19.0397   2
  -9   3   8 51.9560 17.5090   2
   9  -3  -6 1085.82 56.5452   2
   9  -3  -3 58.9124 28.0378   2
   9  -3  -1 160.136 17.7687   2
   9  -3   0 743.949 63.2884   2
   9  -3   1-9.45156 19.1635   2
   9  -3   2 27.4414 12.9682   2
   9  -3   4 187.541 20.9715   2
  -9   2   9 13.0746 16.6224   2
  -9   2   7 528.371 33.5714   2
   9  -2  -5 83.6526 33.3464   2
   9  -2  -4 323.598 41.4934   2
   9  -2  -2 124.254 17.3069   2
   9  -2  -1 855.837 66.8153   2
   9  -2   0 261.351 43.1444   2
   9  -2   1 3.80754 20.1324   2
   9  -2   3 77.2140 20.1881   2
  -9   1   8 1379.07 50.1723   2
   9  -1  -6 42.3917 16.0511   2
   9  -1  -5 207.903 25.3192   2
   9  -1  -3 28.0763 15.5851   2
   9  -1  -2 3243.91 102.214   2
   9  -1  -1 66.0969 28.7796   2
   9  -1   0 424.010 43.1031   2
   9  -1   2 29.8112 23.8493   2
   9  -1   3 51.1846 22.9237   2
   9  -1   4 1855.36 61.0417   2
  -9   0   9 550.946 26.7307   2
   9   0  -8 48.6874 24.5910   2
   9   0  -7-13.4460 13.7387   2
   9   0  -6 1564.99 49.4414   2
   9   0  -4 8.68295 15.1441   2
   9   0  -3 439.876 46.2903   2
   9   0  -2 462.216 45.3071   2
   9   0  -1 24.5354 17.7577   2
   9   0   1 13.7660 24.3053   2
   9   0   2 31.1370 22.2291   2
   9   0   3 745.238 45.4183   2
   9   1  -9-18.7466 20.0066   2
   9   1  -8-5.44253 14.3512   2
   9   1  -7 1034.17 57.8054   2
   9   1  -5 1.36358 17.1666   2
   9   1  -4 1311.39 67.8291   2
   9   1  -3 81.3555 28.8143   2
   9   1  -2 127.184 21.1343   2
   9   1   0 20.1525 23.2791   2
   9   1   1 26.4555 23.4696   2
   9   1   2 342.396 35.4755   2
   9   2  -8 1018.26 51.1808   2
   9   2  -6 4.56033 14.7604   2
   9   2  -5 453.418 40.9520   2
   9   2  -4 46.1917 16.7890   2
   9   2  -3 6.19738 15.3600   2
   9   2  -1 334.242 33.8907   2
   9   2   0 36.1812 20.2511   2
   0   0   0 0.00000 0.00000   0
TITL ACT_HBr_Big_TWINXXXXXXXX_twin1_hklf4 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184   7.883914   9.770463  16.262192 104.3747  98.3537  96.3926
ZERR    3.00   0.000177   0.000303   0.000423   0.0025   0.0020   0.0022
LATT  1
SFAC C H N O Br
UNIT 48.00 48.00 6.00 12.00 3.00
REM  CrysAlisPro recorded range (K): Min=99.4; max=100.4; aver:99.9
TEMP -173
SIZE 0.04 0.04 0.18
TREF
HKLF 5
BASF 0.40606
END
;
_shelx_hkl_checksum              50750
_shelx_res_file
;
TITL shelxt_a.res in P-1
    shelx.res
    created by SHELXL-2018/3 at 11:09:33 on 01-May-2024
CELL  1.54184   7.8794   9.7748  16.2720  104.385   98.342   96.386
ZERR     3.00   0.0002   0.0003   0.0004    0.003    0.002    0.002
LATT   1
SFAC  BR   O    N    C    H
UNIT  3 6 6 48 57
MERG   0
OMIT    -3.00 180.00
OMIT     0   1  -1
dfix .88 .01 n1 h1n n2 h2n n3 h3n o1 h1h o3 h2h
HTAB N1 Br1
HTAB N2 Br2
HTAB N3 Br1
HTAB O1 O2
EQIV $1 -x-1, -y, -z
HTAB O3 O3_$1
FMAP   2
PLAN   20
ACTA   140.00
BOND   $H
CONF
LIST   4
L.S.  10
TEMP  -173.00
WGHT    0.108500    0.367900
BASF   0.39965
FVAR       2.36159
BR1   1   -0.006020    0.349654    0.331703    11.00000    0.02683    0.03423 =
         0.02112    0.00647   -0.00316    0.00078
BR2   1    1.000000    1.000000    1.000000    10.50000    0.02680    0.04410 =
         0.02067    0.00833   -0.00270    0.00076
O1    2    0.423537    0.526786    0.632949    11.00000    0.02678    0.02330 =
         0.02327    0.00506   -0.00443   -0.00179
O2    2    0.566468    0.773375    0.701662    11.00000    0.02792    0.02371 =
         0.02474    0.00400   -0.00428   -0.00172
O3    2   -0.438707    0.124513    0.033330    11.00000    0.02746    0.02260 =
         0.02664    0.00519   -0.00629   -0.00147
N1    3    0.233750    0.390463    0.517227    11.00000    0.02510    0.02450 =
         0.01796    0.00503   -0.00295   -0.00103
N2    3    0.747238    0.942572    0.809405    11.00000    0.02273    0.02369 =
         0.01804    0.00526   -0.00309   -0.00119
N3    3   -0.264979    0.282436    0.146575    11.00000    0.02656    0.02343 =
         0.01899    0.00559   -0.00404   -0.00168
C1    4    0.218203    0.262525    0.545609    11.00000    0.02251    0.02461 =
         0.02408    0.00652   -0.00645   -0.00250
C2    4    0.158081    0.262190    0.621889    11.00000    0.02611    0.02615 =
         0.02431    0.00388    0.00121    0.00371
AFIX  43
H2    5    0.131148    0.347421    0.656919    11.00000   -1.20000
AFIX   0
C3    4    0.138006    0.135630    0.646085    11.00000    0.02735    0.02951 =
         0.02688    0.00716    0.00217    0.00087
AFIX  43
H3    5    0.098346    0.134591    0.698376    11.00000   -1.20000
AFIX   0
C4    4    0.175459    0.010326    0.594426    11.00000    0.02518    0.02730 =
         0.03385    0.01025   -0.00135    0.00044
AFIX  43
H4    5    0.161757   -0.075893    0.611414    11.00000   -1.20000
AFIX   0
C5    4    0.233079    0.011908    0.517767    11.00000    0.02616    0.02458 =
         0.03287    0.00469   -0.00100    0.00188
AFIX  43
H5    5    0.258480   -0.073577    0.482297    11.00000   -1.20000
AFIX   0
C6    4    0.253810    0.138663    0.492640    11.00000    0.02381    0.02498 =
         0.02571    0.00588   -0.00140    0.00009
AFIX  43
H6    5    0.291790    0.139731    0.439966    11.00000   -1.20000
AFIX   0
C7    4    0.325317    0.514016    0.560646    11.00000    0.02021    0.02635 =
         0.02284    0.00697    0.00000    0.00256
C8    4    0.316317    0.636640    0.521729    11.00000    0.02826    0.02341 =
         0.02506    0.00631    0.00034   -0.00042
AFIX 137
H8A   5    0.267078    0.711502    0.558722    11.00000   -1.50000
H8B   5    0.242638    0.603984    0.464497    11.00000   -1.50000
H8C   5    0.433324    0.674983    0.516404    11.00000   -1.50000
AFIX   0
C9    4    0.738554    1.065322    0.777674    11.00000    0.02233    0.02366 =
         0.02048    0.00454    0.00177    0.00193
C10   4    0.614868    1.072361    0.708732    11.00000    0.02660    0.02577 =
         0.02506    0.00628   -0.00137    0.00033
AFIX  43
H10   5    0.528277    0.992407    0.679939    11.00000   -1.20000
AFIX   0
C11   4    0.619758    1.197595    0.682666    11.00000    0.03060    0.02731 =
         0.02859    0.00739    0.00107    0.00503
AFIX  43
H11   5    0.534882    1.203047    0.636223    11.00000   -1.20000
AFIX   0
C12   4    0.746437    1.314660    0.723320    11.00000    0.03292    0.02504 =
         0.02967    0.00853    0.00682    0.00374
AFIX  43
H12   5    0.750615    1.398643    0.703798    11.00000   -1.20000
AFIX   0
C13   4    0.867762    1.307918    0.793206    11.00000    0.02555    0.02463 =
         0.03390    0.00158    0.00344   -0.00079
AFIX  43
H13   5    0.953099    1.388521    0.822479    11.00000   -1.20000
AFIX   0
C14   4    0.863957    1.184412    0.819838    11.00000    0.02350    0.02613 =
         0.02483    0.00286    0.00015    0.00093
AFIX  43
H14   5    0.947293    1.180257    0.867250    11.00000   -1.20000
AFIX   0
C15   4    0.670881    0.807944    0.773056    11.00000    0.02123    0.02613 =
         0.02173    0.00568    0.00036    0.00213
C16   4    0.711428    0.701597    0.821918    11.00000    0.02779    0.02591 =
         0.02344    0.00627    0.00007    0.00084
AFIX 137
H16A  5    0.603436    0.654437    0.832463    11.00000   -1.50000
H16B  5    0.787250    0.750527    0.877147    11.00000   -1.50000
H16C  5    0.770231    0.629968    0.788241    11.00000   -1.50000
AFIX   0
C17   4   -0.277576    0.403625    0.112241    11.00000    0.01864    0.02293 =
         0.02344    0.00550   -0.00489   -0.00259
C18   4   -0.232256    0.401170    0.032612    11.00000    0.02923    0.02638 =
         0.02694    0.00680    0.00124    0.00051
AFIX  43
H18   5   -0.194259    0.319168   -0.000052    11.00000   -1.20000
AFIX   0
C19   4   -0.243369    0.520593    0.001463    11.00000    0.03205    0.02936 =
         0.02933    0.00963    0.00379   -0.00095
AFIX  43
H19   5   -0.212383    0.520087   -0.052886    11.00000   -1.20000
AFIX   0
C20   4   -0.298991    0.640190    0.048614    11.00000    0.03300    0.02476 =
         0.02934    0.00872   -0.00494   -0.00182
AFIX  43
H20   5   -0.307166    0.721000    0.026550    11.00000   -1.20000
AFIX   0
C21   4   -0.342809    0.641395    0.128403    11.00000    0.02946    0.02469 =
         0.03283    0.00559   -0.00071    0.00070
AFIX  43
H21   5   -0.381078    0.723343    0.160965    11.00000   -1.20000
AFIX   0
C22   4   -0.330952    0.523085    0.160958    11.00000    0.02729    0.02616 =
         0.02420    0.00628   -0.00029   -0.00150
AFIX  43
H22   5   -0.359168    0.524403    0.215935    11.00000   -1.20000
AFIX   0
C23   4   -0.340428    0.151201    0.106620    11.00000    0.02362    0.02429 =
         0.02269    0.00471    0.00139    0.00267
C24   4   -0.309711    0.036328    0.150425    11.00000    0.02772    0.02175 =
         0.02472    0.00656    0.00029    0.00103
AFIX 137
H24A  5   -0.421197   -0.019420    0.150223    11.00000   -1.50000
H24B  5   -0.250319    0.079760    0.210067    11.00000   -1.50000
H24C  5   -0.237484   -0.026649    0.119696    11.00000   -1.50000
AFIX   0
H1N   5    0.171959    0.382751    0.466252    11.00000    0.01984
H2N   5    0.817655    0.961745    0.859059    11.00000    0.02741
H3N   5   -0.202128    0.301130    0.198141    11.00000    0.02919
H1H   5    0.483008    0.612909    0.659279    11.00000    0.07094
PART  -1
H2H   5   -0.486091    0.036538    0.005361    10.50000    0.05694
HKLF 5
REM  shelxt_a.res in P-1
REM wR2 = 0.1642, GooF = S = 1.114, Restrained GooF = 1.113 for all data
REM R1 = 0.0544 for 7175 Fo > 4sig(Fo) and 0.0614 for all 8381 data
REM 310 parameters refined using 5 restraints
END
WGHT      0.1086      0.3684
REM Highest difference peak  0.728,  deepest hole -0.895,  1-sigma level  0.094
Q1    1  -0.1026  0.3684  0.3816  11.00000  0.05    0.73
Q2    1   1.0839  0.9637  0.9457  11.00000  0.05    0.63
Q3    1   0.1129  0.2676  0.2800  11.00000  0.05    0.52
Q4    1   1.1138  0.9928  0.9553  11.00000  0.05    0.52
Q5    1  -0.1395  0.4176  0.3245  11.00000  0.05    0.45
Q6    1  -0.1015  0.2326  0.2764  11.00000  0.05    0.42
Q7    1  -0.0783  0.4183  0.2828  11.00000  0.05    0.40
Q8    1   0.1010  0.4660  0.3832  11.00000  0.05    0.38
Q9    1   0.1484  0.3021  0.3366  11.00000  0.05    0.38
Q10   1   0.1184  0.2735  0.3546  11.00000  0.05    0.38
Q11   1   0.2144  0.5973  0.5647  11.00000  0.05    0.35
Q12   1   1.1308  0.9159  1.0083  11.00000  0.05    0.35
Q13   1   0.1108  0.3681  0.3942  11.00000  0.05    0.34
Q14   1  -0.0599  0.4528  0.3800  11.00000  0.05    0.34
Q15   1  -0.1807 -0.0405  0.0741  11.00000  0.05    0.34
Q16   1   0.0677  0.3498  0.2801  11.00000  0.05    0.33
Q17   1   1.0630  0.9323  1.0605  11.00000  0.05    0.33
Q18   1   1.1074  1.1112  1.0438  11.00000  0.05    0.31
Q19   1   0.8318  0.6684  0.7520  11.00000  0.05    0.31
Q20   1   0.6535  0.7398  0.8757  11.00000  0.05    0.31
;
_shelx_res_checksum              18072
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
Br Br1 -0.00602(5) 0.34965(4) 0.33170(2) 0.02865(17) Uani d 1 . .
Br Br2 1.000000 1.000000 1.000000 0.03169(19) Uani d 1 . .
O O1 0.4235(4) 0.5268(3) 0.63295(18) 0.0260(6) Uani d 1 . .
O O2 0.5665(4) 0.7734(3) 0.70166(18) 0.0273(6) Uani d 1 . .
O O3 -0.4387(4) 0.1245(3) 0.03333(19) 0.0274(6) Uani d 1 . .
N N1 0.2337(4) 0.3905(3) 0.5172(2) 0.0237(7) Uani d 1 . .
N N2 0.7472(4) 0.9426(3) 0.8094(2) 0.0226(6) Uani d 1 . .
N N3 -0.2650(4) 0.2824(3) 0.1466(2) 0.0243(7) Uani d 1 . .
C C1 0.2182(5) 0.2625(4) 0.5456(2) 0.0253(8) Uani d 1 . .
C C2 0.1581(5) 0.2622(4) 0.6219(2) 0.0264(8) Uani d 1 . .
H H2 0.131148 0.347421 0.656919 0.032 Uiso calc 1 . .
C C3 0.1380(5) 0.1356(4) 0.6461(2) 0.0285(8) Uani d 1 . .
H H3 0.098346 0.134591 0.698376 0.034 Uiso calc 1 . .
C C4 0.1755(5) 0.0103(4) 0.5944(3) 0.0294(8) Uani d 1 . .
H H4 0.161757 -0.075893 0.611414 0.035 Uiso calc 1 . .
C C5 0.2331(5) 0.0119(4) 0.5178(3) 0.0292(8) Uani d 1 . .
H H5 0.258480 -0.073577 0.482297 0.035 Uiso calc 1 . .
C C6 0.2538(5) 0.1387(4) 0.4926(2) 0.0259(8) Uani d 1 . .
H H6 0.291790 0.139731 0.439966 0.031 Uiso calc 1 . .
C C7 0.3253(5) 0.5140(4) 0.5606(3) 0.0236(8) Uani d 1 . .
C C8 0.3163(5) 0.6366(4) 0.5217(3) 0.0264(8) Uani d 1 . .
H H8A 0.267078 0.711502 0.558722 0.040 Uiso calc 1 . .
H H8B 0.242638 0.603984 0.464497 0.040 Uiso calc 1 . .
H H8C 0.433324 0.674983 0.516404 0.040 Uiso calc 1 . .
C C9 0.7386(5) 1.0653(4) 0.7777(2) 0.0228(7) Uani d 1 . .
C C10 0.6149(5) 1.0724(4) 0.7087(2) 0.0268(8) Uani d 1 . .
H H10 0.528277 0.992407 0.679939 0.032 Uiso calc 1 . .
C C11 0.6198(5) 1.1976(4) 0.6827(2) 0.0293(8) Uani d 1 . .
H H11 0.534882 1.203047 0.636223 0.035 Uiso calc 1 . .
C C12 0.7464(5) 1.3147(4) 0.7233(3) 0.0289(8) Uani d 1 . .
H H12 0.750615 1.398643 0.703798 0.035 Uiso calc 1 . .
C C13 0.8678(5) 1.3079(4) 0.7932(3) 0.0297(8) Uani d 1 . .
H H13 0.953099 1.388521 0.822479 0.036 Uiso calc 1 . .
C C14 0.8640(5) 1.1844(4) 0.8198(2) 0.0262(8) Uani d 1 . .
H H14 0.947293 1.180257 0.867250 0.031 Uiso calc 1 . .
C C15 0.6709(5) 0.8079(4) 0.7731(3) 0.0237(8) Uani d 1 . .
C C16 0.7114(5) 0.7016(4) 0.8219(3) 0.0265(8) Uani d 1 . .
H H16A 0.603436 0.654437 0.832463 0.040 Uiso calc 1 . .
H H16B 0.787250 0.750527 0.877147 0.040 Uiso calc 1 . .
H H16C 0.770231 0.629968 0.788241 0.040 Uiso calc 1 . .
C C17 -0.2776(5) 0.4036(4) 0.1122(2) 0.0232(8) Uani d 1 . .
C C18 -0.2323(5) 0.4012(4) 0.0326(2) 0.0283(8) Uani d 1 . .
H H18 -0.194259 0.319168 -0.000052 0.034 Uiso calc 1 . .
C C19 -0.2434(5) 0.5206(4) 0.0015(3) 0.0306(8) Uani d 1 . .
H H19 -0.212383 0.520087 -0.052886 0.037 Uiso calc 1 . .
C C20 -0.2990(5) 0.6402(4) 0.0486(3) 0.0304(8) Uani d 1 . .
H H20 -0.307166 0.721000 0.026550 0.036 Uiso calc 1 . .
C C21 -0.3428(5) 0.6414(4) 0.1284(3) 0.0303(8) Uani d 1 . .
H H21 -0.381078 0.723343 0.160965 0.036 Uiso calc 1 . .
C C22 -0.3310(5) 0.5231(4) 0.1610(2) 0.0269(8) Uani d 1 . .
H H22 -0.359168 0.524403 0.215935 0.032 Uiso calc 1 . .
C C23 -0.3404(5) 0.1512(4) 0.1066(3) 0.0242(8) Uani d 1 . .
C C24 -0.3097(5) 0.0363(4) 0.1504(3) 0.0254(8) Uani d 1 . .
H H24A -0.421197 -0.019420 0.150223 0.038 Uiso calc 1 . .
H H24B -0.250319 0.079760 0.210067 0.038 Uiso calc 1 . .
H H24C -0.237484 -0.026649 0.119696 0.038 Uiso calc 1 . .
H H1N 0.172(5) 0.383(4) 0.4663(14) 0.020(10) Uiso d 1 . .
H H2N 0.818(5) 0.962(5) 0.8591(16) 0.027(12) Uiso d 1 . .
H H3N -0.202(5) 0.301(5) 0.1981(15) 0.029(12) Uiso d 1 . .
H H1H 0.483(7) 0.613(3) 0.659(3) 0.07(2) Uiso d 1 . .
H H2H -0.486(19) 0.037(6) 0.005(9) 0.06(3) Uiso d 0.5 A -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
Br1 0.0268(3) 0.0342(3) 0.0211(3) 0.00078(17) -0.00316(17) 0.00647(17)
Br2 0.0268(3) 0.0441(4) 0.0207(3) 0.0008(2) -0.0027(2) 0.0083(2)
O1 0.0268(14) 0.0233(13) 0.0233(14) -0.0018(10) -0.0044(11) 0.0051(10)
O2 0.0279(14) 0.0237(13) 0.0247(15) -0.0017(10) -0.0043(11) 0.0040(11)
O3 0.0275(14) 0.0226(13) 0.0266(15) -0.0015(11) -0.0063(12) 0.0052(11)
N1 0.0251(16) 0.0245(15) 0.0180(16) -0.0010(12) -0.0030(13) 0.0050(12)
N2 0.0227(16) 0.0237(15) 0.0180(16) -0.0012(12) -0.0031(12) 0.0053(12)
N3 0.0266(16) 0.0234(15) 0.0190(16) -0.0017(12) -0.0040(13) 0.0056(13)
C1 0.0225(18) 0.0246(18) 0.0241(19) -0.0025(14) -0.0064(15) 0.0065(15)
C2 0.0261(18) 0.0262(18) 0.0243(19) 0.0037(14) 0.0012(15) 0.0039(14)
C3 0.0273(19) 0.0295(19) 0.027(2) 0.0009(15) 0.0022(15) 0.0072(15)
C4 0.0252(19) 0.0273(18) 0.034(2) 0.0004(14) -0.0014(16) 0.0103(16)
C5 0.0262(19) 0.0246(18) 0.033(2) 0.0019(14) -0.0010(16) 0.0047(15)
C6 0.0238(18) 0.0250(18) 0.0257(19) 0.0001(14) -0.0014(15) 0.0059(14)
C7 0.0202(18) 0.0264(18) 0.0228(19) 0.0026(14) 0.0000(15) 0.0070(15)
C8 0.028(2) 0.0234(18) 0.025(2) -0.0004(14) 0.0003(16) 0.0063(15)
C9 0.0223(17) 0.0237(17) 0.0205(19) 0.0019(14) 0.0018(14) 0.0045(14)
C10 0.0266(18) 0.0258(18) 0.0251(19) 0.0003(14) -0.0014(15) 0.0063(14)
C11 0.031(2) 0.0273(19) 0.029(2) 0.0050(15) 0.0011(16) 0.0074(15)
C12 0.033(2) 0.0250(18) 0.030(2) 0.0037(15) 0.0068(16) 0.0085(15)
C13 0.0256(19) 0.0246(18) 0.034(2) -0.0008(14) 0.0034(16) 0.0016(15)
C14 0.0235(18) 0.0261(18) 0.0248(19) 0.0009(14) 0.0001(14) 0.0029(14)
C15 0.0212(18) 0.0261(18) 0.0217(19) 0.0021(14) 0.0004(15) 0.0057(15)
C16 0.0278(19) 0.0259(18) 0.023(2) 0.0008(15) 0.0001(15) 0.0063(15)
C17 0.0186(17) 0.0229(17) 0.0234(19) -0.0026(13) -0.0049(14) 0.0055(14)
C18 0.029(2) 0.0264(18) 0.027(2) 0.0005(15) 0.0012(15) 0.0068(15)
C19 0.032(2) 0.0294(19) 0.029(2) -0.0009(15) 0.0038(16) 0.0096(15)
C20 0.033(2) 0.0248(18) 0.029(2) -0.0018(15) -0.0049(16) 0.0087(15)
C21 0.029(2) 0.0247(18) 0.033(2) 0.0007(15) -0.0007(16) 0.0056(15)
C22 0.0273(19) 0.0262(18) 0.0242(19) -0.0015(14) -0.0003(15) 0.0063(14)
C23 0.0236(19) 0.0243(18) 0.023(2) 0.0027(14) 0.0014(15) 0.0047(15)
C24 0.0277(19) 0.0217(17) 0.025(2) 0.0010(14) 0.0003(16) 0.0066(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 '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'
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 . . 116(4) ?
C23 O3 H2H . . 121(10) ?
C7 N1 C1 . . 126.2(3) ?
C7 N1 H1N . . 119(3) ?
C1 N1 H1N . . 115(3) ?
C15 N2 C9 . . 129.4(3) ?
C15 N2 H2N . . 118(3) ?
C9 N2 H2N . . 112(3) ?
C23 N3 C17 . . 124.8(3) ?
C23 N3 H3N . . 120(3) ?
C17 N3 H3N . . 115(3) ?
C6 C1 C2 . . 121.3(3) ?
C6 C1 N1 . . 118.3(3) ?
C2 C1 N1 . . 120.3(3) ?
C3 C2 C1 . . 119.1(3) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 120.6(4) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 119.7(4) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 120.3(4) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 119.0(4) ?
C1 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
O1 C7 N1 . . 120.4(3) ?
O1 C7 C8 . . 121.6(3) ?
N1 C7 C8 . . 118.0(3) ?
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 ?
C10 C9 C14 . . 119.6(3) ?
C10 C9 N2 . . 124.2(3) ?
C14 C9 N2 . . 116.2(3) ?
C11 C10 C9 . . 119.3(3) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C12 C11 C10 . . 121.1(4) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C11 C12 C13 . . 119.3(3) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C14 C13 C12 . . 120.1(3) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C9 . . 120.6(3) ?
C13 C14 H14 . . 119.7 ?
C9 C14 H14 . . 119.7 ?
O2 C15 N2 . . 121.5(3) ?
O2 C15 C16 . . 122.0(3) ?
N2 C15 C16 . . 116.5(3) ?
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 ?
C22 C17 C18 . . 121.1(3) ?
C22 C17 N3 . . 118.8(3) ?
C18 C17 N3 . . 120.1(3) ?
C17 C18 C19 . . 118.9(4) ?
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
C20 C19 C18 . . 120.8(4) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 119.6(4) ?
C19 C20 H20 . . 120.2 ?
C21 C20 H20 . . 120.2 ?
C20 C21 C22 . . 120.4(4) ?
C20 C21 H21 . . 119.8 ?
C22 C21 H21 . . 119.8 ?
C17 C22 C21 . . 119.2(4) ?
C17 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
O3 C23 N3 . . 120.3(3) ?
O3 C23 C24 . . 121.6(3) ?
N3 C23 C24 . . 118.0(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.281(5) ?
O1 H1H . 0.887(14) ?
O2 C15 . 1.267(5) ?
O3 C23 . 1.274(5) ?
O3 H2H . 0.878(14) ?
N1 C7 . 1.309(5) ?
N1 C1 . 1.436(5) ?
N1 H1N . 0.880(13) ?
N2 C15 . 1.333(5) ?
N2 C9 . 1.424(4) ?
N2 H2N . 0.876(14) ?
N3 C23 . 1.314(5) ?
N3 C17 . 1.437(4) ?
N3 H3N . 0.875(13) ?
C1 C6 . 1.384(5) ?
C1 C2 . 1.392(5) ?
C2 C3 . 1.388(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.391(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.391(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.398(5) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.492(5) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.396(5) ?
C9 C14 . 1.397(5) ?
C10 C11 . 1.390(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.386(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.395(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.379(5) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.492(5) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C22 . 1.384(5) ?
C17 C18 . 1.388(5) ?
C18 C19 . 1.390(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.383(6) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.389(6) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.393(5) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.495(5) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 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 Br1 . 0.880(13) 2.350(14) 3.228(3) 176(4) yes
N2 H2N Br2 . 0.876(14) 2.442(14) 3.316(3) 176(4) yes
N3 H3N Br1 . 0.875(13) 2.385(15) 3.256(3) 174(4) yes
O1 H1H O2 . 0.887(14) 1.572(17) 2.454(4) 172(6) yes
O3 H2H O3 2_455 0.878(14) 1.55(2) 2.428(5) 173(16) 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 C6 . . . . -126.7(4) ?
C7 N1 C1 C2 . . . . 57.3(5) ?
C6 C1 C2 C3 . . . . 1.7(6) ?
N1 C1 C2 C3 . . . . 177.5(3) ?
C1 C2 C3 C4 . . . . -0.7(6) ?
C2 C3 C4 C5 . . . . -0.2(6) ?
C3 C4 C5 C6 . . . . 0.2(6) ?
C2 C1 C6 C5 . . . . -1.7(5) ?
N1 C1 C6 C5 . . . . -177.6(3) ?
C4 C5 C6 C1 . . . . 0.8(5) ?
C1 N1 C7 O1 . . . . 5.7(6) ?
C1 N1 C7 C8 . . . . -176.5(4) ?
C15 N2 C9 C10 . . . . 15.0(6) ?
C15 N2 C9 C14 . . . . -165.0(4) ?
C14 C9 C10 C11 . . . . 0.6(6) ?
N2 C9 C10 C11 . . . . -179.4(3) ?
C9 C10 C11 C12 . . . . 0.8(6) ?
C10 C11 C12 C13 . . . . -1.9(6) ?
C11 C12 C13 C14 . . . . 1.7(6) ?
C12 C13 C14 C9 . . . . -0.4(6) ?
C10 C9 C14 C13 . . . . -0.8(6) ?
N2 C9 C14 C13 . . . . 179.2(3) ?
C9 N2 C15 O2 . . . . -3.7(6) ?
C9 N2 C15 C16 . . . . 177.8(4) ?
C23 N3 C17 C22 . . . . 126.4(4) ?
C23 N3 C17 C18 . . . . -55.3(5) ?
C22 C17 C18 C19 . . . . -0.9(6) ?
N3 C17 C18 C19 . . . . -179.1(3) ?
C17 C18 C19 C20 . . . . -0.2(6) ?
C18 C19 C20 C21 . . . . 0.6(6) ?
C19 C20 C21 C22 . . . . 0.0(6) ?
C18 C17 C22 C21 . . . . 1.4(6) ?
N3 C17 C22 C21 . . . . 179.7(3) ?
C20 C21 C22 C17 . . . . -1.0(6) ?
C17 N3 C23 O3 . . . . -2.9(6) ?
C17 N3 C23 C24 . . . . 178.2(3) ?