#------------------------------------------------------------------------------
#$Date: 2024-08-01 05:14:56 +0300 (Thu, 01 Aug 2024) $
#$Revision: 293618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023213.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_2023213
loop_
_publ_author_name
'Hakimov, Muminjon'
'Khozhimatova, Shakhnoza'
'Ortikov, Ilkhomjon'
'Abdugafurov, Ibragimdjan'
'Tojiboev, Akmaljon'
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 [1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl 2-(4-nitrophenoxy)acetate
;
_journal_coeditor_code           ZV2035
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              910
_journal_page_last               912
_journal_paper_doi               10.1107/S2056989024007436
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C17 H13 Br N4 O5'
_chemical_formula_moiety         'C17 H13 Br N4 O5'
_chemical_formula_sum            'C17 H13 Br N4 O5'
_chemical_formula_weight         433.22
_chemical_melting_point          419
_chemical_name_systematic
;
[1-(4-Bromophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl
2-(4-nitrophenoxy)acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 99.4243(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3468(3)
_cell_length_b                   10.40583(19)
_cell_length_c                   9.87841(16)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8300
_cell_measurement_theta_min      2.5800
_cell_volume                     1759.06(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16655
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.635
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    3.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0412P)^2^+0.3925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2758
_reflns_number_total             3401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2035.cif
_cod_data_source_block           I
_cod_original_cell_volume        1759.07(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023213
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.538
_shelx_hkl_file
;
   1   0   0 402.658 31.2333   3
  -1   0   0 322.336 30.5393   4
   1   0   0 371.480 31.4406  54
   2   0   0 23512.4 675.018   3
  -2   0   0 23220.4 684.555   4
  -2   0   0 24720.2 710.464   5
   2   0   0 23425.2 684.277  54
  -2   0   0 24255.6 645.268  23
  -3   0   0 36117.8 1049.36   4
   3   0   0 36234.4 1040.00   3
  -3   0   0 36624.3 1082.10   5
   3   0   0 35762.2 1050.61  54
  -3   0   0 37816.7 990.847  23
  -4   0   0 46390.2 1359.14   5
  -4   0   0 44827.0 1313.75   4
   4   0   0 44165.3 1299.18   3
   4   0   0 44310.1 1317.11  54
  -4   0   0 47004.0 1232.87  23
   5   0   0 39793.8 1244.14  54
  -5   0   0 41625.6 1245.29   4
   5   0   0 42040.0 1235.00   3
  -6   0   0 5947.28 320.702   4
   6   0   0 5470.56 302.884   3
  -7   0   0 29577.4 1012.38   4
   7   0   0 29317.8 998.289   3
   8   0   0 599.128 117.998   3
  -8   0   0 535.082 93.1156  62
  -9   0   0 17375.5 781.963   8
   9   0   0 17350.4 744.272   3
  -9   0   0 17228.3 700.153  62
 -10   0   0 972.970 179.236   8
  10   0   0 943.244 156.873   3
 -10   0   0 913.548 138.954  62
  11   0   0 43029.3 1569.08   3
 -11   0   0 47606.6 1551.38  62
  12   0   0 6926.84 499.506   3
 -12   0   0 7077.28 476.504  62
 -12   0   0 8385.36 516.669  46
 -13   0   0 3333.59 335.131  62
 -13   0   0 3338.75 336.629  46
 -14   0   0 1089.75 206.465  46
  15   0   0 8468.93 640.130  34
  16   0   0 12904.8 797.142  34
  17   0   0 47.8698 83.9599  34
  18   0   0 433.060 152.360  40
  18   0   0 512.441 154.849  34
  19   0   0 2003.12 260.044  40
  19   0   0 1854.75 243.076  34
  20   0   0 28.2138 42.8506  40
  20   0   0-27.5834 54.0840  34
  21   0   0 338.979 79.6545  34
   0   1   0-3.42376 9.95793  53
   0  -1   0 6.68531 24.1706  21
   0  -1   0-19.7682 13.2398  57
   0  -1   0-4.18025 14.1971   9
   0   1   0 4.73286 8.03758   7
   0   1   0-3.73554 10.3590   1
  -1  -1   0 29696.4 786.384  61
  -1  -1   0 29285.0 794.711  62
  -1  -1   0 29519.5 772.576  46
   1   1   0 29932.1 770.919  10
  -1  -1   0 28985.8 829.807   9
  -1   1   0 29627.4 807.387   6
  -1  -1   0 30408.5 828.588   8
  -1  -1   0 29736.6 819.980   4
   1  -1   0 29939.8 848.350  21
  -1  -1   0 29255.3 845.665  21
  -2  -1   0 9148.03 330.434   8
  -2  -1   0 9190.23 316.940   4
  -2   1   0 9077.52 325.630   2
  -2  -1   0 9401.49 307.679  62
   2  -1   0 9241.82 322.088  21
  -2  -1   0 9466.89 322.118  21
   3   1   0 24658.9 729.727   3
   3  -1   0 25822.2 762.480   3
  -3  -1   0 24700.2 755.377   4
  -3  -1   0 25055.4 781.674   8
  -3   1   0 24270.1 776.426   2
  -3  -1   0 26642.5 728.651  21
   3  -1   0 25186.0 724.283  21
  -4  -1   0 149.040 53.5256   8
  -4   1   0 232.651 79.5667   5
  -4  -1   0 276.067 60.0403   4
   4   1   0 244.765 50.6902   3
  -5   1   0 4736.79 296.395   5
   5  -1   0 4595.50 257.914   3
  -5  -1   0 4593.38 255.848   4
  -5   1   0 4594.17 270.974   4
   5   1   0 4142.41 231.477   3
  -5  -1   0 4076.43 262.648   8
   5   1   0 5036.25 264.473  54
  -5  -1   0 4507.58 233.938  23
  -6   1   0 9196.46 450.521   4
  -6  -1   0 9547.10 433.617   4
   6  -1   0 9059.32 427.573   3
  -6  -1   0 9897.31 468.643   8
   6   1   0 9624.42 419.781   3
  -6   1   0 9576.45 487.015   5
  -6  -1   0 10386.2 427.130  62
  -7   1   0 43745.2 1421.87   4
   7  -1   0 43488.9 1388.54   3
   7   1   0 44885.0 1373.86   3
  -7  -1   0 43142.6 1381.89   4
  -7   1   0 44750.3 1482.34   5
  -7  -1   0 43363.6 1433.67   8
  -7  -1   0 44733.6 1360.83  62
  -8  -1   0 12777.4 610.331   8
  -8   1   0 11373.4 573.904   4
   8   1   0 11239.0 538.357   3
   8  -1   0 12032.0 564.750   3
  -8   1   0 12472.2 643.058   5
  -8  -1   0 12477.5 541.533  62
  -9  -1   0 14508.5 703.760   8
   9   1   0 14405.2 649.749   3
   9  -1   0 13951.2 654.727   3
  -9   1   0 14269.3 606.226  62
  -9  -1   0 14250.5 628.904  62
  10  -1   0 30487.9 1171.11   3
 -10  -1   0 31121.2 1222.24   8
 -10   1   0 29976.2 1090.99  62
 -10  -1   0 32880.8 1148.27  62
  11  -1   0 3215.66 321.619   3
 -11  -1   0 3683.79 310.074  46
 -11  -1   0 3477.16 312.411  62
  12  -1   0 32301.3 1336.13   3
 -12  -1   0 35898.8 1309.46  46
 -12  -1   0 34265.2 1313.53  62
 -12   1   0 36105.3 1305.79  59
  13  -1   0 6477.13 522.665   3
 -13   1   0 7513.08 501.449  59
 -13  -1   0 7213.27 510.832  62
 -13  -1   0 7360.28 504.949  46
 -13   1   0 6874.23 504.637  46
 -14  -1   0 5374.77 462.463  62
 -14   1   0 5571.22 447.542  59
 -14   1   0 5640.69 473.700  46
  15   1   0 3927.43 419.819  34
  15  -1   0 3286.49 387.484  34
 -15   1   0 2787.77 329.763  59
  16   1   0 16926.9 910.131  34
  16  -1   0 15126.1 872.444  34
 -16   1   0 14233.8 786.859  59
 -17   1   0 312.046 118.843  59
  17   1   0 609.757 164.776  34
  17  -1   0 515.933 164.771  34
  17   1   0 238.409 111.007  40
  18  -1   0 41.6417 73.0291  34
  18   1   0-41.7211 89.6124  34
  18   1   0 128.749 92.1793  40
  19   1   0 243.412 101.809  34
  19  -1   0 587.257 139.307  34
  19  -1   0 765.303 158.935  40
  19   1   0 542.866 145.901  40
 -20  -1   0 1625.23 203.737  20
  20  -1   0 1827.32 213.344  40
  20   1   0 1852.18 218.762  41
  20   1   0 1490.20 197.269  40
  20  -1   0 1773.95 208.182  34
  20   1   0 1683.03 203.335  34
   0   2   0 141490. 3697.29  53
   0  -2   0 136417. 3785.54  21
   0  -2   0 143579. 3715.76   9
   0   2   0 140844. 3704.95   1
   0   2   0 145288. 3658.43   7
   0  -2   0 141565. 3687.90  57
  -1   2   0 97255.3 2491.72  53
   1  -2   0 91464.4 2397.65  47
  -1  -2   0 92315.2 2387.74  46
  -1  -2   0 94521.6 2507.29   9
  -1   2   0 93206.9 2452.69   6
   1   2   0 92058.3 2479.12   1
  -1  -2   0 98376.2 2454.63  61
  -1  -2   0 100523. 2478.80  57
   1  -2   0 94788.2 2475.98  57
  -1  -2   0 93269.5 2567.02  21
   1  -2   0 93961.4 2569.73  21
  -2  -2   0 3312.16 123.983  46
  -2  -2   0 3413.26 194.717   9
  -2   2   0 3117.77 166.729   6
  -2  -2   0 2974.62 149.697  62
  -2  -2   0 3366.77 206.915  21
   2  -2   0 3268.30 204.272  21
  -3  -2   0 7736.50 264.353  46
  -3  -2   0 7395.09 343.832   9
  -3  -2   0 7842.65 343.897   8
   3  -2   0 7023.78 305.192   3
  -3   2   0 7611.48 335.682   2
  -3  -2   0 7752.69 324.721   4
  -3  -2   0 7294.55 297.292  62
   3  -2   0 7536.66 338.166  21
  -3  -2   0 7879.92 339.328  21
  -4  -2   0 44470.3 1237.37  46
  -4  -2   0 43726.6 1306.31   4
  -4   2   0 43333.5 1342.27   2
  -4  -2   0 43991.9 1343.15   8
   4  -2   0 46407.4 1314.23   3
  -4  -2   0 45536.5 1292.95  21
  -4  -2   0 43317.2 1282.49  62
  -5  -2   0 3440.73 228.484   4
   5  -2   0 3383.23 225.702   3
  -5   2   0 3596.23 279.389   5
  -5  -2   0 3632.57 252.427   8
  -5   2   0 3505.25 255.218   2
  -5  -2   0 3990.33 229.872  62
  -6   2   0 3003.37 280.527   5
  -6  -2   0 3358.33 240.661   4
   6  -2   0 3480.00 248.251   3
  -6  -2   0 3230.78 258.325   8
  -6  -2   0 3598.26 249.748  23
  -6  -2   0 3984.39 245.900  62
  -7  -2   0 746.250 134.680   8
  -7  -2   0 749.222 120.992   4
   7  -2   0 608.068 114.064   3
  -7   2   0 601.548 139.954   5
  -7   2   0 701.762 132.979   4
  -7  -2   0 830.001 118.317  62
  -8  -2   0 88.3267 63.2595   8
  -8   2   0 30.9037 54.2214   4
  -8   2   0 144.892 89.8539   5
   8  -2   0 175.923 76.3571   3
  -8  -2   0 21.7628 42.7023  62
  -9  -2   0 1594.92 218.110   8
   9  -2   0 1066.13 168.321   3
  -9   2   0 973.068 182.711   4
  -9   2   0 1428.14 231.018   5
  -9  -2   0 1099.02 157.692  62
  10  -2   0-32.8062 57.5357   3
 -10  -2   0-37.0877 72.7210   8
 -10  -2   0 28.5795 43.4088  62
  11  -2   0 3677.29 348.891   3
 -11   2   0 3641.51 320.742  59
 -11  -2   0 4199.63 353.543  62
  12  -2   0 2077.85 279.580   3
 -12  -2   0 1949.87 252.740  62
 -12   2   0 1920.77 243.852  59
  13  -2   0-45.7630 69.5056   3
 -13   2   0 37.9291 57.6079  59
 -13  -2   0 163.878 107.776  62
 -13   2   0 198.886 92.2837  46
 -14   2   0 1780.22 257.965  46
 -14  -2   0 980.617 202.564  62
 -14   2   0 1639.30 249.018  59
  14   2   0 1666.55 266.544  34
  14  -2   0 1426.74 254.145   3
  15   2   0 48.3603 103.873  34
  15  -2   0-49.1124 74.5913  34
 -15   2   0 42.7777 75.0212  59
  16   2   0 97.2745 95.3740  40
  16   2   0 188.931 124.258  34
  16  -2   0 47.8765 83.9731  34
 -16   2   0-42.7319 99.1457  59
  17   2   0 915.821 202.257  40
  17   2   0 1098.15 215.855  34
  17  -2   0 932.640 200.081  34
 -17   2   0 964.487 197.729  59
 -18  -2   0 681.769 184.201  20
 -18   2   0 741.892 159.297  59
  18   2   0 1143.61 209.846  40
  18   2   0 848.281 180.091  34
  18  -2   0 775.570 181.107  34
 -19   2   0 1208.82 180.202  59
 -19  -2   0 1635.45 231.082  20
  19   2   0 1488.16 208.950  34
  19  -2   0 1138.08 189.323  34
  19   2   0 1707.43 236.555  40
  19  -2   0 1378.79 203.174  40
  19   2   0 1580.27 220.113  41
 -20  -2   0 586.458 120.971  20
  20  -2   0 367.335 92.9925  40
  20   2   0 654.300 126.242  40
  20   2   0 422.246 106.688  41
  20   2   0 638.816 125.028  34
  20  -2   0 329.326 90.6676  34
   0  -3   0 20.6434 54.3048  21
   0  -3   0 10.1275 28.0831  57
   0   3   0-22.8631 37.5066  53
   0  -3   0 38.9939 42.6459   9
   0   3   0-12.0204 31.6214   1
  -1  -3   0 56885.5 1700.16  21
   1  -3   0 55421.8 1698.43  21
  -1  -3   0 55378.5 1542.09  61
  -1  -3   0 57411.7 1563.64  57
   1  -3   0 54452.4 1561.93  57
  -1   3   0 56292.1 1586.58  53
  -1  -3   0 56698.9 1609.58   9
   1   3   0 54717.1 1577.25   1
  -1   3   0 54238.7 1585.30   1
   2  -3   0 9816.18 473.545  21
  -2  -3   0 10563.0 480.648  21
   2  -3   0 9540.04 393.786  57
  -2   3   0 9855.82 408.764  53
   2   3   0 9720.94 403.469   1
  -2  -3   0 10157.3 430.863   9
  -3  -3   0 4182.12 216.247  62
  -3  -3   0 4295.24 269.429   9
  -3   3   0 3688.82 244.704   2
   3  -3   0 4520.71 287.777  21
  -3  -3   0 3998.10 269.345  21
  -4  -3   0 4466.45 250.839  62
  -4   3   0 4802.11 295.153   2
  -4  -3   0 5194.83 316.188   9
   4  -3   0 4618.86 264.310   3
   4  -3   0 4457.14 286.620  21
  -4  -3   0 5286.91 305.278  21
  -5  -3   0 15023.5 566.534  62
  -5   3   0 14693.6 631.665   2
   5  -3   0 13913.2 576.861   3
  -5  -3   0 14685.9 630.663   8
  -5  -3   0 13477.6 619.206   9
  -6  -3   0 314.883 71.2916  62
  -6   3   0 458.611 113.757   2
  -6  -3   0 457.120 101.789   4
  -6  -3   0 217.024 82.8288   9
  -6  -3   0 433.754 102.870   8
   6  -3   0 268.868 77.3984   3
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   7  -9   1 506.885 163.881  37
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   7  -9   1 118.001 103.609  27
   8  -9   1 1829.58 296.136  36
   8  -9   1 2318.24 338.737  37
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   3  -7   2 232.193 96.1286  57
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   5  -7   2 1426.90 245.783  36
   5  -7   2 1014.99 204.345  61
   5  -7   2 1292.74 221.309  57
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   6  -7   2 10341.3 734.481  37
   6  -7   2 9918.86 685.818  36
   6  -7   2 9203.97 662.821  61
   6  -7   2 8813.18 615.341  57
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   7  -7   2 677.184 188.837  61
   7  -7   2 556.720 152.839  57
   7  -7   2 342.282 150.703  37
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   7  -7   2 609.324 172.996  36
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   8  -7   2 2441.75 335.471  36
   8  -7   2 3124.85 396.243  37
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   4 -10  -2 309.538 143.370  36
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   3 -10  -2 710.386 202.047  44
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   3 -10  -2 1198.35 251.043  36
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   2 -10  -2-60.8230 75.4278  44
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   1 -10   2 3295.16 433.736  26
   1 -10   2 3661.31 420.906  36
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   2 -10   2 547.227 173.166  36
   2 -10   2 473.353 166.445  27
   2 -10   2 176.209 126.371  26
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   3 -10   2 1634.75 294.115  36
   3 -10   2 1969.70 309.397  27
   3 -10   2 1658.98 290.385  26
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   4 -10   2 586.147 168.994  36
   4 -10   2 428.364 163.191  27
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   5 -10   2 2052.10 311.887  36
   5 -10   2 2077.86 313.359  27
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   7 -10   2 530.571 160.177  37
   7 -10   2 540.525 163.170  36
   7 -10   2 470.255 150.291  15
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   8 -10   2 600.985 172.654  27
   8 -10   2 666.067 167.966  37
   8 -10   2 455.953 134.132  15
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   9 -10   2 682.823 157.192  37
   9 -10   2 743.751 171.019  27
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  12 -10   2 1061.12 144.441  37
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   2   3   3 29788.3 1078.43   7
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   3  -3   3 21332.6 811.618  61
   3  -3   3 21526.6 811.858  57
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   4  -3   3 4488.77 311.606  57
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   5  -3   3 12347.6 614.811  10
   5  -3   3 11058.0 565.856  61
   5  -3   3 11284.5 570.806  57
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   6  -3   3 1698.02 215.130  61
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  -8   3  -3 251.800 125.031   4
   8   3   3 453.341 159.355  54
   8   3   3 75.5673 57.6665  41
   8  -3   3 342.635 135.529  37
   8   3   3 348.388 117.721  40
   8   3   3 440.537 136.129  38
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  -9   3  -3 8640.04 656.733   4
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   9   3   3 7803.71 623.272  54
   9   3   3 7140.62 544.179  40
   9   3   3 8049.79 566.622  41
   9   3   3 6920.91 540.493  38
   9  -3   3 8563.00 595.771  37
  -9   3  -3 7169.68 498.798  59
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  10   3   3 578.351 170.175  40
  10   3   3 1193.28 226.238  38
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   7   2   8 434.061 151.169  55
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   3  -4   8 1730.65 326.723  13
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   5  -4   8 694.782 187.590  12
   5  -4   8 116.084 124.868  13
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   5  -6   8 97.4452 104.724  13
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   3  -3   9 804.418 220.448  13
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   4  -3   9 1213.32 257.961  13
   4   3   9 1541.45 252.003  33
   4   3   9 1678.28 285.356  32
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   5   3   9 427.360 145.195  33
   5   3   9 564.249 174.998  32
   5   3   9 1073.96 224.837  55
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   3  -4   9 642.229 193.950  12
   3  -4   9 939.583 227.706  13
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   4   4   9 3707.56 402.738  32
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   5  -4   9 2113.76 300.833  12
   5  -4   9 1477.49 261.075  13
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   5   4   9 1342.75 240.488  55
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   6   4   9 1038.66 207.978  33
   6   4   9 1492.28 238.707  55
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   7   4   9 786.246 170.390  33
   7  -4   9 984.021 181.112  13
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   8   4   9 1313.80 202.680  33
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   4  -1  11 788.432 128.586  50
   5   1  11 235.045 82.7605  55
   5  -1  11 216.314 64.7647  50
 -11   2  11 44.7812 51.9461  30
 -11  -2  11-21.4247 37.5740  30
 -10  -2  11 739.805 134.636  30
 -10   2  11 763.821 137.941  30
  -9  -2  11-27.2222 53.3778  30
  -9   2  11 29.7109 52.1073  30
  -9  -2  11-21.9392 33.3243  50
  -8   2  11 423.236 121.873  30
  -8  -2  11 646.838 119.603  50
  -7   2  11 1314.77 208.474  30
  -7  -2  11 1237.02 171.880  50
  -7   2  11 1466.86 199.267  52
  -7  -2  11 1326.14 196.005  52
  -6  -2  11 234.372 85.7317  50
  -6   2  11 371.399 114.882  52
  -6  -2  11 273.261 103.996  52
  -5  -2  11 1456.52 185.751  50
  -5   2  11 1518.25 227.333  52
  -5  -2  11 995.590 185.810  52
  -4  -2  11 453.638 113.193  50
  -4   2  11 827.230 176.752  52
  -4  -2  11 659.631 152.882  52
  -3  -2  11 828.199 143.807  50
  -3   2  11 646.609 155.675  52
  -3  -2  11 833.265 175.042  52
  -2   2  11 238.812 104.870  52
  -2  -2  11 393.140 129.123  52
  -2  -2  11 186.223 70.2321  50
  -1  -2  11 2162.48 228.383  50
  -1  -2  11 1770.75 248.794  52
   0   2  11 41.1069 72.0987  55
   0   2  11 34.0714 66.8138  52
   0  -2  11 34.8742 52.9771  52
   0  -2  11 51.9805 45.5926  50
   1   2  11 1585.40 238.121  55
   1  -2  11 1218.07 168.439  50
   2   2  11 184.342 91.6290  55
   2  -2  11 268.918 77.5159  50
   3   2  11 4807.50 382.352  55
   3  -2  11 4252.21 307.739  50
   4   2  11 516.938 118.772  55
   4  -2  11 478.368 100.666  50
  -5   2 -11 1400.34 148.540  59
   5   2  11 1321.49 170.373  55
   5  -2  11 1382.38 150.631  50
 -10   3  11 1182.89 160.332  30
  -9   3  11 26.8337 40.7762  30
  -9  -3  11 104.204 57.8047  50
  -8   3  11 239.325 87.2640  30
  -8  -3  11 297.407 87.7028  50
  -7   3  11 548.244 130.817  30
  -7   3  11 649.099 128.958  52
  -7  -3  11 674.320 131.587  52
  -6  -3  11 1072.89 158.456  50
  -6   3  11 994.006 169.965  52
  -6  -3  11 1070.94 174.491  52
  -5  -3  11 303.734 94.5708  50
  -5   3  11 585.998 142.044  52
  -5  -3  11 273.586 104.248  52
  -4  -3  11 736.459 135.420  50
  -4   3  11 1032.51 184.241  52
  -4  -3  11 973.533 177.415  52
  -3  -3  11 328.569 91.6553  50
  -3   3  11 189.057 99.7213  52
  -3  -3  11 331.758 112.197  52
  -2  -3  11 149.938 66.0153  50
  -2   3  11 370.043 117.149  52
  -2  -3  11 400.978 119.751  52
  -1   3  11 38.6518 47.9438  55
  -1   3  11-69.1123 74.2307  52
  -1  -3  11-69.5971 86.3131  52
  -1  -3  11-24.5425 43.0551  50
   0   3  11 1376.80 217.250  55
   0   3  11 1327.00 192.275  52
   0  -3  11 1279.17 195.053  52
   0  -3  11 1194.75 160.228  50
   0  -3 -11 1431.84 190.900  36
   1   3  11 906.780 172.078  55
   1  -3  11 529.343 108.070  50
  -1  -3 -11 709.966 135.466  36
   2   3  11 1725.79 225.801  55
   2  -3  11 1716.73 181.910  50
  -2  -3 -11 1701.79 198.198  36
   3   3  11 381.031 106.692  55
   3  -3  11 537.624 98.0028  50
  -3  -3 -11 554.071 110.633  36
   4  -3  11 814.903 113.254  50
  -4  -3 -11 1019.31 136.749  36
  -8   4  11-25.4599 44.6533  30
  -8  -4  11-19.8161 45.9760  50
  -7   4  11 112.084 69.4969  30
  -7  -4  11 21.2791 45.7056  50
  -7   4  11-22.7040 39.8175  52
  -6   4  11 206.528 85.9737  30
  -6  -4  11 243.508 80.2157  50
  -6   4  11 188.055 78.3153  52
  -6  -4  11 216.622 78.9326  52
  -5  -4  11 743.276 124.222  50
  -5   4  11 515.838 122.822  52
  -5  -4  11 506.904 120.726  52
  -4  -4  11 180.545 71.4786  50
  -4   4  11 163.720 90.8959  52
  -4  -4  11 158.243 83.3643  52
  -3   4  11 1477.58 215.773  52
  -3  -4  11 1654.56 184.776  50
  -3  -4  11 1392.71 206.410  52
  -2  -4  11 570.344 109.840  50
  -2   4  11 489.243 125.564  52
  -2  -4  11 797.638 151.405  52
  -1   4  11 1474.87 217.728  55
  -1  -4  11 1255.76 157.981  50
  -1   4  11 1441.13 196.722  52
  -1  -4  11 1388.02 195.898  52
   1  -4 -11 1603.27 188.327  36
   0  -4  11 122.393 53.8304  50
   0   4  11 367.873 117.378  55
   0   4  11 157.350 65.1821  52
   0  -4  11 272.436 86.2389  52
   0  -4 -11 117.610 74.4895  36
   1  -4  11 919.167 125.237  50
   1   4  11 904.071 160.830  55
  -1  -4 -11 745.516 127.105  36
   2  -4  11-17.4160 34.1495  50
   2   4  11 27.9122 48.9517  55
  -2  -4 -11-20.7674 36.4217  36
  -6  -5  11 51.8329 45.4695  50
  -5  -5  11 53.6012 38.3798  50
  -5   5  11 48.2743 59.8663  52
  -5  -5  11 23.3605 35.4832  52
   5  -5 -11-19.9040 42.7546  35
  -4  -5  11 18.0108 38.6909  50
  -4   5  11 52.8931 61.3592  52
  -4  -5  11 25.1643 38.2251  52
  -3  -5  11 195.731 64.5867  50
  -3   5  11 299.266 101.375  52
  -3  -5  11 232.528 84.9617  52
  -2  -5  11 120.665 50.1985  50
  -2   5  11 104.837 65.0547  52
  -2  -5  11 75.8167 58.6880  52
  -1   5  11 164.572 72.2609  55
  -1   5  11 141.807 62.2972  52
  -1  -5  11 164.046 65.1018  52
  -5   0  12 263.366 78.8334  52
  -4   0  12 204.886 81.1354  52
  -3   0  12 338.101 102.344  52
  -2   0  12 224.745 79.1534  52
  -5   1  12-23.3383 35.4471  52
  -5  -1  12 23.3007 35.3900  52
  -4   1  12 475.510 108.173  52
  -4  -1  12 474.032 105.598  52
  -3   1  12 2485.79 239.306  52
  -3  -1  12 2130.90 223.286  52
  -2   1  12 2154.53 218.058  52
  -2  -1  12 1829.51 203.418  52
   0   0   0    0.00    0.00   0
TITL exp_537_TSh-22 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  17.346848  10.405827   9.878413  90.0000  99.4243  90.0000
ZERR    8.00   0.000320   0.000191   0.000164   0.0000   0.0016   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 88.00 80.00 8.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              1375
_shelx_res_file
;
TITL 1.res in P2(1)/c
    1.res
    created by SHELXL-2018/3 at 10:15:29 on 19-Jul-2024
REM Old TITL exp_537_tsh-22_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.116, Rweak 0.008, Alpha 0.034
REM <I/s> 0.242 for 87 systematic absences, Orientation as input
REM Formula found by SHELXT: C20 N2 O4 Br
REM #####
CELL 1.54184 17.346848 10.405827 9.878413 90 99.4243 90
ZERR 4 0.00032 0.000191 0.000164 0 0.0016 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Br
UNIT 68 52 16 20 4
EQIV $1 +X,0.5-Y,-0.5+Z
EQIV $2 2-X,1-Y,2-Z
EQIV $3 1-X,0.5+Y,1.5-Z
EQIV $4 2-X,1-Y,1-Z
L.S. 12
PLAN  5
SIZE 0.2 0.4 0.6
CONF
MPLA 10 O7 C1 C2 C3 C4 C5 C6 N13 O14 O15
HTAB C8 O16_$1
HTAB C2 O16_$2
HTAB C26 N17_$3
HTAB C20 N18_$3
HTAB C5 O7_$1
HTAB C5 O16_$1
HTAB C8 O14_$4
HTAB C4 O7_$1
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>
WGHT    0.041200    0.392500
FVAR       2.73095
BR27  5    0.233148    0.340832    0.137471    11.00000    0.05937    0.06126 =
         0.05047   -0.00058   -0.00636   -0.00121
C25   1    0.334900    0.406786    0.382419    11.00000    0.04357    0.03556 =
         0.05040    0.00153    0.00486    0.00321
AFIX  43
H25   2    0.312633    0.487975    0.368205    11.00000   -1.20000
AFIX   0
O10   4    0.719280    0.305386    0.810147    11.00000    0.03244    0.05943 =
         0.03992    0.00410    0.00200   -0.00271
O7    4    0.922803    0.358857    0.855185    11.00000    0.03608    0.07975 =
         0.03719   -0.00452    0.00340   -0.00977
O16   4    0.804632    0.334281    1.004221    11.00000    0.04709    0.07382 =
         0.03517    0.00100    0.00192   -0.00194
N19   3    0.487792    0.242752    0.624087    11.00000    0.03481    0.03228 =
         0.05062    0.00474    0.00675    0.00241
O14   4    1.150991    0.420904    0.431662    11.00000    0.06518    0.10004 =
         0.05627    0.00739    0.02392    0.00446
O15   4    1.213453    0.526036    0.604461    11.00000    0.05805    0.06667 =
         0.09882   -0.00420    0.03067   -0.01617
N18   3    0.503032    0.123002    0.674704    11.00000    0.05948    0.03572 =
         0.07729    0.01136   -0.00995   -0.00086
N13   3    1.158597    0.459368    0.550629    11.00000    0.04632    0.05148 =
         0.06425    0.01109    0.01713    0.00709
N17   3    0.562802    0.132774    0.773906    11.00000    0.05871    0.04649 =
         0.07660    0.01501   -0.00932    0.00074
C24   1    0.310060    0.308023    0.292770    11.00000    0.03852    0.04720 =
         0.04140    0.00022    0.00699   -0.00271
C21   1    0.426022    0.263903    0.511987    11.00000    0.03314    0.03792 =
         0.04295    0.00156    0.00901   -0.00161
C26   1    0.392534    0.384885    0.492579    11.00000    0.04020    0.03468 =
         0.04845   -0.00337    0.00573   -0.00082
AFIX  43
H26   2    0.409094    0.450859    0.554001    11.00000   -1.20000
AFIX   0
C9    1    0.790738    0.322986    0.882771    11.00000    0.03502    0.03778 =
         0.04030    0.00573    0.00135    0.00088
C3    1    1.098524    0.424312    0.632164    11.00000    0.03894    0.04485 =
         0.05194    0.00374    0.01040    0.00517
C6    1    0.979955    0.374646    0.776663    11.00000    0.03489    0.05212 =
         0.04000    0.00041    0.00585    0.00019
C20   1    0.537754    0.327125    0.694245    11.00000    0.03539    0.03619 =
         0.05666    0.00292    0.00582   -0.00283
AFIX  43
H20   2    0.538958    0.415583    0.681321    11.00000   -1.20000
AFIX   0
C12   1    0.585865    0.257001    0.787405    11.00000    0.03327    0.04809 =
         0.04959    0.00326    0.00941    0.00012
C5    1    0.974087    0.332667    0.642024    11.00000    0.03844    0.05577 =
         0.04302   -0.00573    0.00199   -0.00451
AFIX  43
H5    2    0.930095    0.287661    0.600952    11.00000   -1.20000
AFIX   0
C8    1    0.848173    0.321954    0.784792    11.00000    0.03653    0.05623 =
         0.03770   -0.00238    0.00072   -0.00579
AFIX  23
H8A   2    0.850981    0.236529    0.746602    11.00000   -1.20000
H8B   2    0.831325    0.381126    0.709912    11.00000   -1.20000
AFIX   0
C22   1    0.400852    0.164825    0.422642    11.00000    0.04460    0.03586 =
         0.05292   -0.00364    0.01145    0.00338
AFIX  43
H22   2    0.423542    0.083905    0.436396    11.00000   -1.20000
AFIX   0
C23   1    0.341845    0.186095    0.312655    11.00000    0.05194    0.04247 =
         0.04547   -0.00928    0.00839   -0.00448
AFIX  43
H23   2    0.323799    0.119527    0.252980    11.00000   -1.20000
AFIX   0
C11   1    0.655197    0.296616    0.887495    11.00000    0.03803    0.06929 =
         0.04484    0.00381    0.00858    0.00066
AFIX  23
H11A  2    0.646112    0.379063    0.927913    11.00000   -1.20000
H11B  2    0.666662    0.233527    0.960297    11.00000   -1.20000
AFIX   0
C2    1    1.106969    0.461395    0.768001    11.00000    0.03684    0.05528 =
         0.05758   -0.00668    0.00402   -0.00711
AFIX  43
H2    2    1.152186    0.502689    0.809906    11.00000   -1.20000
AFIX   0
C4    1    1.033770    0.358026    0.569576    11.00000    0.04414    0.05472 =
         0.04223   -0.00540    0.00710    0.00146
AFIX  43
H4    2    1.030331    0.330596    0.479185    11.00000   -1.20000
AFIX   0
C1    1    1.047530    0.436242    0.839877    11.00000    0.04378    0.06917 =
         0.04299   -0.00978    0.00610   -0.00451
AFIX  43
H1    2    1.052372    0.460485    0.931496    11.00000   -1.20000
AFIX   0
HKLF 4
REM  1.res in P2(1)/c
REM wR2 = 0.0939, GooF = S = 1.061, Restrained GooF = 1.061 for all data
REM R1 = 0.0352 for 2758 Fo > 4sig(Fo) and 0.0439 for all 3401 data
REM 244 parameters refined using 0 restraints
END
WGHT      0.0412      0.3923
REM Highest difference peak  0.268,  deepest hole -0.526,  1-sigma level  0.053
Q1    1   0.2069  0.3366  0.2063  11.00000  0.05    0.27
Q2    1   1.0840  0.3702  0.6135  11.00000  0.05    0.19
Q3    1   0.3152  0.3632  0.3308  11.00000  0.05    0.18
Q4    1   1.0979  0.3193  0.7597  11.00000  0.05    0.17
Q5    1   0.2905  0.1388  0.1094  11.00000  0.05    0.17
;
_shelx_res_checksum              32252
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br27 0.23315(2) 0.34083(3) 0.13747(3) 0.05876(13) Uani d 1 . .
C C25 0.33490(14) 0.4068(2) 0.3824(3) 0.0435(5) Uani d 1 . .
H H25 0.312633 0.487975 0.368205 0.052 Uiso calc 1 . .
O O10 0.71928(9) 0.30539(17) 0.81015(16) 0.0444(4) Uani d 1 . .
O O7 0.92280(10) 0.35886(19) 0.85518(17) 0.0513(5) Uani d 1 . .
O O16 0.80463(11) 0.33428(18) 1.00422(17) 0.0526(5) Uani d 1 . .
N N19 0.48779(11) 0.24275(18) 0.6241(2) 0.0393(4) Uani d 1 . .
O O14 1.15099(13) 0.4209(2) 0.4317(2) 0.0723(6) Uani d 1 . .
O O15 1.21345(13) 0.5260(2) 0.6045(3) 0.0725(6) Uani d 1 . .
N N18 0.50303(15) 0.1230(2) 0.6747(3) 0.0599(6) Uani d 1 . .
N N13 1.15860(13) 0.4594(2) 0.5506(3) 0.0531(6) Uani d 1 . .
N N17 0.56280(15) 0.1328(2) 0.7739(3) 0.0629(7) Uani d 1 . .
C C24 0.31006(14) 0.3080(2) 0.2928(2) 0.0423(5) Uani d 1 . .
C C21 0.42602(13) 0.2639(2) 0.5120(2) 0.0377(5) Uani d 1 . .
C C26 0.39253(14) 0.3849(2) 0.4926(3) 0.0413(5) Uani d 1 . .
H H26 0.409094 0.450859 0.554001 0.050 Uiso calc 1 . .
C C9 0.79074(14) 0.3230(2) 0.8828(2) 0.0382(5) Uani d 1 . .
C C3 1.09852(14) 0.4243(2) 0.6322(3) 0.0449(6) Uani d 1 . .
C C6 0.97995(14) 0.3746(2) 0.7767(2) 0.0424(5) Uani d 1 . .
C C20 0.53775(14) 0.3271(2) 0.6942(3) 0.0429(5) Uani d 1 . .
H H20 0.538958 0.415583 0.681321 0.052 Uiso calc 1 . .
C C12 0.58587(14) 0.2570(2) 0.7874(3) 0.0434(6) Uani d 1 . .
C C5 0.97409(15) 0.3327(3) 0.6420(3) 0.0463(6) Uani d 1 . .
H H5 0.930095 0.287661 0.600952 0.056 Uiso calc 1 . .
C C8 0.84817(14) 0.3220(3) 0.7848(2) 0.0441(6) Uani d 1 . .
H H8A 0.850981 0.236529 0.746602 0.053 Uiso calc 1 . .
H H8B 0.831325 0.381126 0.709912 0.053 Uiso calc 1 . .
C C22 0.40085(15) 0.1648(2) 0.4226(3) 0.0441(6) Uani d 1 . .
H H22 0.423542 0.083905 0.436396 0.053 Uiso calc 1 . .
C C23 0.34185(16) 0.1861(2) 0.3127(3) 0.0466(6) Uani d 1 . .
H H23 0.323799 0.119527 0.252980 0.056 Uiso calc 1 . .
C C11 0.65520(15) 0.2966(3) 0.8875(3) 0.0505(6) Uani d 1 . .
H H11A 0.646112 0.379063 0.927913 0.061 Uiso calc 1 . .
H H11B 0.666662 0.233527 0.960297 0.061 Uiso calc 1 . .
C C2 1.10697(15) 0.4614(3) 0.7680(3) 0.0503(6) Uani d 1 . .
H H2 1.152186 0.502689 0.809906 0.060 Uiso calc 1 . .
C C4 1.03377(15) 0.3580(2) 0.5696(3) 0.0470(6) Uani d 1 . .
H H4 1.030331 0.330596 0.479185 0.056 Uiso calc 1 . .
C C1 1.04753(15) 0.4362(3) 0.8399(3) 0.0521(7) Uani d 1 . .
H H1 1.052372 0.460485 0.931496 0.063 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br27 0.0594(2) 0.0613(2) 0.05047(19) -0.00121(14) -0.00636(14) -0.00058(13)
C25 0.0436(13) 0.0356(12) 0.0504(14) 0.0032(10) 0.0049(11) 0.0015(11)
O10 0.0324(8) 0.0594(11) 0.0399(9) -0.0027(7) 0.0020(7) 0.0041(8)
O7 0.0361(9) 0.0798(13) 0.0372(9) -0.0098(8) 0.0034(7) -0.0045(8)
O16 0.0471(10) 0.0738(13) 0.0352(9) -0.0019(9) 0.0019(8) 0.0010(8)
N19 0.0348(10) 0.0323(10) 0.0506(11) 0.0024(8) 0.0067(9) 0.0047(9)
O14 0.0652(14) 0.1000(18) 0.0563(13) 0.0045(12) 0.0239(11) 0.0074(12)
O15 0.0580(13) 0.0667(14) 0.0988(16) -0.0162(11) 0.0307(12) -0.0042(12)
N18 0.0595(15) 0.0357(11) 0.0773(17) -0.0009(10) -0.0099(12) 0.0114(11)
N13 0.0463(13) 0.0515(13) 0.0643(15) 0.0071(10) 0.0171(11) 0.0111(11)
N17 0.0587(15) 0.0465(13) 0.0766(17) 0.0007(11) -0.0093(13) 0.0150(12)
C24 0.0385(13) 0.0472(14) 0.0414(13) -0.0027(10) 0.0070(10) 0.0002(11)
C21 0.0331(12) 0.0379(12) 0.0429(13) -0.0016(9) 0.0090(10) 0.0016(10)
C26 0.0402(13) 0.0347(12) 0.0484(14) -0.0008(10) 0.0057(10) -0.0034(10)
C9 0.0350(12) 0.0378(12) 0.0403(13) 0.0009(9) 0.0014(10) 0.0057(10)
C3 0.0389(13) 0.0449(14) 0.0519(14) 0.0052(11) 0.0104(11) 0.0037(11)
C6 0.0349(12) 0.0521(14) 0.0400(13) 0.0002(10) 0.0059(10) 0.0004(11)
C20 0.0354(12) 0.0362(12) 0.0567(15) -0.0028(10) 0.0058(11) 0.0029(11)
C12 0.0333(12) 0.0481(14) 0.0496(14) 0.0001(10) 0.0094(10) 0.0033(11)
C5 0.0384(13) 0.0558(16) 0.0430(13) -0.0045(11) 0.0020(10) -0.0057(11)
C8 0.0365(13) 0.0562(15) 0.0377(12) -0.0058(11) 0.0007(10) -0.0024(11)
C22 0.0446(13) 0.0359(13) 0.0529(14) 0.0034(10) 0.0115(11) -0.0036(11)
C23 0.0519(15) 0.0425(14) 0.0455(14) -0.0045(11) 0.0084(12) -0.0093(11)
C11 0.0380(13) 0.0693(17) 0.0448(14) 0.0007(12) 0.0086(11) 0.0038(13)
C2 0.0368(13) 0.0553(16) 0.0576(16) -0.0071(11) 0.0040(11) -0.0067(13)
C4 0.0441(14) 0.0547(16) 0.0422(13) 0.0015(12) 0.0071(11) -0.0054(11)
C1 0.0438(14) 0.0692(18) 0.0430(14) -0.0045(13) 0.0061(11) -0.0098(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Br Br -0.6763 1.2805 '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
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C26 C25 C24 . . 119.8(2) ?
C9 O10 C11 . . 116.63(19) ?
C6 O7 C8 . . 116.33(18) ?
N18 N19 C21 . . 120.4(2) ?
C20 N19 N18 . . 109.9(2) ?
C20 N19 C21 . . 129.7(2) ?
N17 N18 N19 . . 106.7(2) ?
O14 N13 C3 . . 118.1(2) ?
O15 N13 O14 . . 123.6(2) ?
O15 N13 C3 . . 118.3(2) ?
N18 N17 C12 . . 109.5(2) ?
C25 C24 Br27 . . 119.41(19) ?
C25 C24 C23 . . 121.1(2) ?
C23 C24 Br27 . . 119.47(19) ?
C26 C21 N19 . . 119.5(2) ?
C22 C21 N19 . . 120.0(2) ?
C22 C21 C26 . . 120.5(2) ?
C25 C26 C21 . . 119.7(2) ?
C25 C26 H26 . . 120.2 ?
C21 C26 H26 . . 120.2 ?
O10 C9 C8 . . 107.9(2) ?
O16 C9 O10 . . 124.8(2) ?
O16 C9 C8 . . 127.3(2) ?
C2 C3 N13 . . 119.6(2) ?
C4 C3 N13 . . 118.7(2) ?
C4 C3 C2 . . 121.7(2) ?
O7 C6 C5 . . 124.1(2) ?
O7 C6 C1 . . 115.9(2) ?
C5 C6 C1 . . 120.0(2) ?
N19 C20 H20 . . 127.1 ?
N19 C20 C12 . . 105.8(2) ?
C12 C20 H20 . . 127.1 ?
N17 C12 C11 . . 121.7(2) ?
C20 C12 N17 . . 108.0(2) ?
C20 C12 C11 . . 130.3(2) ?
C6 C5 H5 . . 120.2 ?
C4 C5 C6 . . 119.6(2) ?
C4 C5 H5 . . 120.2 ?
O7 C8 C9 . . 109.35(19) ?
O7 C8 H8A . . 109.8 ?
O7 C8 H8B . . 109.8 ?
C9 C8 H8A . . 109.8 ?
C9 C8 H8B . . 109.8 ?
H8A C8 H8B . . 108.3 ?
C21 C22 H22 . . 120.0 ?
C21 C22 C23 . . 119.9(2) ?
C23 C22 H22 . . 120.0 ?
C24 C23 H23 . . 120.5 ?
C22 C23 C24 . . 119.0(2) ?
C22 C23 H23 . . 120.5 ?
O10 C11 C12 . . 105.9(2) ?
O10 C11 H11A . . 110.6 ?
O10 C11 H11B . . 110.6 ?
C12 C11 H11A . . 110.6 ?
C12 C11 H11B . . 110.6 ?
H11A C11 H11B . . 108.7 ?
C3 C2 H2 . . 120.6 ?
C1 C2 C3 . . 118.8(2) ?
C1 C2 H2 . . 120.6 ?
C3 C4 C5 . . 119.4(2) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C6 C1 H1 . . 119.8 ?
C2 C1 C6 . . 120.4(2) ?
C2 C1 H1 . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br27 C24 . 1.892(2) ?
C25 H25 . 0.9300 ?
C25 C24 . 1.379(3) ?
C25 C26 . 1.371(3) ?
O10 C9 . 1.339(3) ?
O10 C11 . 1.451(3) ?
O7 C6 . 1.365(3) ?
O7 C8 . 1.418(3) ?
O16 C9 . 1.190(3) ?
N19 N18 . 1.353(3) ?
N19 C21 . 1.426(3) ?
N19 C20 . 1.344(3) ?
O14 N13 . 1.228(3) ?
O15 N13 . 1.226(3) ?
N18 N17 . 1.309(3) ?
N13 C3 . 1.464(3) ?
N17 C12 . 1.353(3) ?
C24 C23 . 1.385(4) ?
C21 C26 . 1.387(3) ?
C21 C22 . 1.381(3) ?
C26 H26 . 0.9300 ?
C9 C8 . 1.498(3) ?
C3 C2 . 1.381(4) ?
C3 C4 . 1.376(4) ?
C6 C5 . 1.388(3) ?
C6 C1 . 1.391(3) ?
C20 H20 . 0.9300 ?
C20 C12 . 1.351(3) ?
C12 C11 . 1.485(4) ?
C5 H5 . 0.9300 ?
C5 C4 . 1.377(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C22 H22 . 0.9300 ?
C22 C23 . 1.383(4) ?
C23 H23 . 0.9300 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C2 H2 . 0.9300 ?
C2 C1 . 1.370(3) ?
C4 H4 . 0.9300 ?
C1 H1 . 0.9300 ?
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
C26 H26 N17 2_656 0.93 2.54 3.463(3) 173.1 yes
C5 H5 O16 4_565 0.93 2.56 3.493(3) 175.7 yes
C8 H8A O16 4_565 0.97 2.51 3.195(3) 127.7 yes
C8 H8B O14 3_766 0.97 2.54 3.427(3) 152.6 yes
C2 H2 O16 3_767 0.93 2.52 3.287(3) 139.7 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
Br27 C24 C23 C22 . . . . 176.72(19) ?
C25 C24 C23 C22 . . . . -1.7(4) ?
O10 C9 C8 O7 . . . . 171.6(2) ?
O7 C6 C5 C4 . . . . 177.3(2) ?
O7 C6 C1 C2 . . . . -177.3(2) ?
O16 C9 C8 O7 . . . . -10.0(4) ?
N19 N18 N17 C12 . . . . 0.1(3) ?
N19 C21 C26 C25 . . . . 177.9(2) ?
N19 C21 C22 C23 . . . . -178.9(2) ?
N19 C20 C12 N17 . . . . -1.5(3) ?
N19 C20 C12 C11 . . . . 176.0(2) ?
O14 N13 C3 C2 . . . . 177.3(3) ?
O14 N13 C3 C4 . . . . -4.5(4) ?
O15 N13 C3 C2 . . . . -3.1(4) ?
O15 N13 C3 C4 . . . . 175.0(2) ?
N18 N19 C21 C26 . . . . 156.9(2) ?
N18 N19 C21 C22 . . . . -24.1(3) ?
N18 N19 C20 C12 . . . . 1.6(3) ?
N18 N17 C12 C20 . . . . 0.9(3) ?
N18 N17 C12 C11 . . . . -176.8(2) ?
N13 C3 C2 C1 . . . . 175.2(2) ?
N13 C3 C4 C5 . . . . -175.2(2) ?
N17 C12 C11 O10 . . . . 97.3(3) ?
C24 C25 C26 C21 . . . . 0.8(4) ?
C21 N19 N18 N17 . . . . 178.9(2) ?
C21 N19 C20 C12 . . . . -178.4(2) ?
C21 C22 C23 C24 . . . . 1.3(4) ?
C26 C25 C24 Br27 . . . . -177.75(18) ?
C26 C25 C24 C23 . . . . 0.6(4) ?
C26 C21 C22 C23 . . . . 0.1(4) ?
C9 O10 C11 C12 . . . . -171.2(2) ?
C3 C2 C1 C6 . . . . -0.1(4) ?
C6 O7 C8 C9 . . . . -173.9(2) ?
C6 C5 C4 C3 . . . . 0.2(4) ?
C20 N19 N18 N17 . . . . -1.0(3) ?
C20 N19 C21 C26 . . . . -23.2(4) ?
C20 N19 C21 C22 . . . . 155.8(2) ?
C20 C12 C11 O10 . . . . -79.9(3) ?
C5 C6 C1 C2 . . . . 3.2(4) ?
C8 O7 C6 C5 . . . . -13.6(4) ?
C8 O7 C6 C1 . . . . 166.9(2) ?
C22 C21 C26 C25 . . . . -1.1(3) ?
C11 O10 C9 O16 . . . . -1.6(4) ?
C11 O10 C9 C8 . . . . 176.9(2) ?
C2 C3 C4 C5 . . . . 2.9(4) ?
C4 C3 C2 C1 . . . . -3.0(4) ?
C1 C6 C5 C4 . . . . -3.2(4) ?