#------------------------------------------------------------------------------
#$Date: 2022-08-10 02:42:42 +0100 (Wed, 10 Aug 2022) $
#$Revision: 277184 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244142.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_2244142
loop_
_publ_author_name
'Tojiboev, Akmaljon'
'Elmuradov, Burkhon'
'Kattaev, Nuritdin'
'Abdurazakov, Asqar'
'Nasrullayev, Azizbek'
'Tashkhodjaev, Bakhodir'
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT calculations of
 7-bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one
;
_journal_coeditor_code           WM5655
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022007800
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C11 H9 Br N2 O'
_chemical_formula_moiety         'C11 H9 Br N2 O'
_chemical_formula_sum            'C11 H9 Br N2 O'
_chemical_formula_weight         265.11
_chemical_name_systematic
;
7-Bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.583(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5654(3)
_cell_length_b                   11.4972(2)
_cell_length_c                   12.1025(3)
_cell_measurement_reflns_used    5905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.3050
_cell_measurement_theta_min      3.7970
_cell_volume                     1013.99(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9036
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.484
_diffrn_reflns_theta_min         5.404
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.556
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.6636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                1770
_reflns_number_total             1959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5655sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244142
_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   0.199
_shelx_estimated_absorpt_t_max   0.619
_shelx_hkl_file
;
   0   0   1 97.1824 19.3018  18
   0   0  -2 993864. 26622.3   9
   0   0   2 999999. 26639.7  18
   0   0   3 7.02382 24.9365  18
   0   0  -3 42.9676 33.0284   9
   0   0   4 140872. 3961.22  18
   0   0  -4 139346. 3938.72   9
   0   0  -5-11.7901 37.4086   9
   0   0   5 448.985 92.7495  18
   0   0   6 54477.1 1801.72  18
   0   0  -6 56233.6 1734.48   1
   0   0  -6 53271.8 1786.44   9
   0   0  -7 38.5842 78.0809   9
   0   0   7 393.261 113.122  18
   0   0   8 4108.31 374.265  18
   0   0   8 4693.46 326.899  51
   0   0   8 4210.46 312.303  53
   0   0  -8 3947.05 313.221   7
   0   0   8 4148.14 381.010  14
   0   0   9 27.1682 60.9135  14
   0   0   9 34.4770 51.1302  37
   0   0   9 87.5619 65.1121  53
   0   0   9 32.6450 51.7559  51
   0   0  -9-18.2337 54.0816   7
   0   0   9 25.8739 64.8585  18
   0   0  10 3719.61 326.172  37
   0   0  10 3662.25 323.740  53
   0   0  10 3989.48 320.641  51
   0   0 -10 3584.11 327.335   7
   0   0  11-39.7895 66.9104  53
   0   0  11 101.377 73.3605  51
   0   0  12 469.044 118.621  53
   0   0  12 496.637 108.790  51
   0   0  13-11.6704 34.6146  51
   0   0 -14 204.237 70.3118   5
   0   1   0 11.4537 4.07744  12
   0  -1   0-1.54972 5.50117  54
   0  -1   1 7100.20 240.919  14
   0   1  -1 6985.83 225.648  46
   0  -1  -1 7153.42 229.886  13
   0  -1  -1 6797.96 260.297   9
   0   1  -1 7351.67 243.352   1
   0  -1   2 137223. 3727.39  24
   0   1  -2 143499. 3790.32   1
   0  -1  -2 132511. 3813.45   9
   0  -1   2 138837. 3727.74  52
   0   1  -2 137291. 3721.96  17
   0  -1  -2 140513. 3726.86  24
   0  -1   2 135693. 3785.68  18
   0  -1   2 139031. 3789.91  14
   0  -1   3 373634. 10018.5  18
   0  -1   3 370358. 9924.23  52
   0  -1  -3 364608. 10046.7   9
   0   1  -3 370826. 9924.19  17
   0  -1  -4 1598.16 157.429   9
   0   1  -4 1634.77 143.576   1
   0  -1   4 1487.53 142.458  18
   0  -1   5 22850.0 877.328  14
   0   1  -5 25266.4 876.487   1
   0   1   5 23197.2 916.687  18
   0   1  -5 24345.9 871.956   9
   0  -1  -5 24427.5 924.578   9
   0  -1   5 24627.3 889.246  18
   0   1  -6 16205.8 726.673   9
   0  -1  -6 18242.8 801.740   9
   0  -1   6 17540.8 760.617  14
   0  -1   6 17701.0 757.195  18
   0   1  -6 18502.3 737.657   1
   0   1   6 18832.8 808.361  18
   0   1   7 28244.2 1136.08  18
   0  -1   7 28610.2 1114.96  18
   0  -1  -7 27588.1 1152.05   9
   0   1  -7 27947.4 1069.20   1
   0  -1   7 26741.0 1101.53  14
   0  -1  -8 2743.25 320.843   9
   0   1   8 2846.59 248.675  51
   0   1   8 3005.74 263.810  53
   0   1   8 3297.77 261.652  50
   0  -1   8 3192.05 270.526  51
   0  -1  -8 2913.52 268.733   7
   0  -1   8 2885.70 250.845  37
   0   1   8 3004.33 322.354  18
   0  -1   8 2792.79 303.061  18
   0  -1   8 3071.59 318.068  14
   0   1   9 519.453 127.765  53
   0   1   9 696.407 145.025  37
   0  -1   9 935.905 195.999  14
   0  -1   9 428.266 111.201  37
   0  -1   9 500.975 120.681  51
   0   1   9 478.486 143.596  18
   0   1   9 746.415 135.136  51
   0  -1  -9 320.133 106.475   7
   0  -1  10 2059.30 237.320  37
   0   1  10 1398.19 192.685  51
   0  -1  10 1343.62 191.424  51
   0   1  10 1680.23 221.275  53
   0  -1 -10 1763.86 230.434   7
   0   1  11 121.035 84.6644  53
   0   1  11 82.8124 67.0097  51
   0  -1 -11 144.226 89.5037   7
   0  -1  11 119.661 69.1575  51
   0  -1 -12-18.6276 62.6447   7
   0   1  12 54.7349 61.3580  53
   0  -1  12 30.1498 53.4394  51
   0   1  12-14.5754 51.6688  51
   0   1  13 1970.77 205.043  53
   0   1 -13 2428.73 264.598   5
   0  -1  13 1869.80 183.323  51
   0  -1 -14 3527.12 259.737   5
   0   1 -14 3241.52 252.652   5
   0   2   0 38750.3 1044.60   2
   0   2   0 36063.4 1033.82  46
   0  -2   0 37001.7 1048.20  54
   0   2   0 35903.6 1007.34  12
   0  -2   1 5662.05 216.218  14
   0  -2  -1 5055.49 175.197  39
   0   2  -1 5413.39 220.177   1
   0  -2  -1 5588.69 206.447  13
   0  -2  -1 4899.75 228.839  11
   0  -2  -1 5129.88 170.470  36
   0   2  -1 6019.45 210.240  46
   0  -2  -2 134642. 3922.52  11
   0  -2  -2 145793. 3880.30  13
   0   2  -2 138325. 3873.61  46
   0  -2  -2 135809. 3968.23   9
   0  -2   2 154747. 3907.82  14
   0  -2  -2 142990. 3883.00  24
   0  -2   2 144034. 3885.33  24
   0   2  -2 143001. 3914.89   1
   0  -2   2 138999. 3842.82  37
   0  -2  -3 101249. 2943.73   9
   0  -2   3 102311. 2873.07  14
   0   2  -3 103046. 2880.78   1
   0  -2  -3 99534.3 2876.57  11
   0   2  -4 2698.02 196.185   1
   0  -2   4 2254.61 179.526  14
   0  -2  -4 2060.91 199.169   9
   0  -2  -4 2140.27 171.077  11
   0  -2  -5 35901.7 1272.69   9
   0   2  -5 36690.1 1206.30   1
   0  -2   5 33086.5 1178.43  14
   0  -2   6 9313.69 499.614  14
   0  -2   6 10559.6 448.162  37
   0   2  -6 10472.9 523.638   1
   0  -2  -6 10014.2 571.224   9
   0   2   7 9523.46 599.673  18
   0   2  -7 10777.7 577.871   1
   0  -2   7 10688.0 497.134  37
   0  -2  -7 10233.6 628.083   9
   0  -2   7 10897.2 588.434  14
   0   2   8 176.898 78.8369  53
   0  -2  -8 246.663 115.131   9
   0  -2   8 300.752 86.6889  37
   0  -2  -8 358.000 104.865   7
   0  -2   8 173.005 72.9710  51
   0   2  -8 463.397 125.106   1
   0   2   8 277.442 88.3790  50
   0   2   8 152.238 85.5660  18
   0  -2   8 197.362 92.1987  14
   0  -2   9 31455.0 1356.69  14
   0   2   9 33431.0 1426.30  18
   0   2   9 36007.9 1291.32  37
   0  -2  -9 33724.8 1289.05   7
   0   2   9 33690.2 1232.03  50
   0   2   9 31782.9 1263.28  53
   0  -2   9 36109.1 1274.22  51
   0  -2 -10 21626.0 958.683   7
   0   2  10 20722.9 881.277  50
   0  -2  10 21367.0 909.140  51
   0   2  10 22728.2 963.606  53
   0  -2  11 9744.86 537.084  51
   0   2  11 9717.55 520.029  50
   0   2  11 10727.0 596.915  53
   0  -2 -11 10550.4 605.749   7
   0  -2  12-14.7090 57.1192  51
   0  -2 -12 54.7634 64.7107   7
   0   2  12-18.0006 49.4279  53
   0  -2 -13 1164.90 158.438   7
   0   2  13 1058.34 149.849  53
   0   2 -13 1454.83 200.094   5
   0  -2  13 1201.66 142.640  51
   0  -2  13 1207.14 166.744  28
   0   2  14 50.9591 36.9312  53
   0  -2 -14 99.2411 51.0072   5
   0   2 -14 104.216 50.3160   5
   0   3   0-12.1805 17.0300  46
   0  -3   0 18.0750 17.5476  54
   0  -3   1 334662. 8815.64  14
   0  -3  -1 334656. 8839.27  54
   0   3   1 322651. 8766.72  12
   0   3  -1 316363. 8802.35  46
   0  -3  -1 327644. 8754.93  36
   0  -3   1 336078. 8775.48  54
   0   3   1 327544. 8781.21   2
   0  -3  -1 315117. 8798.91  13
   0  -3   2 5474.86 254.703  14
   0  -3  -2 5430.54 242.560  13
   0   3  -2 5329.30 241.079  46
   0   3  -2 5263.04 265.393   1
   0  -3  -2 6081.89 267.469  24
   0  -3  -2 5007.14 275.030  11
   0  -3   2 5763.07 264.233  24
   0  -3   3 256271. 6646.17  14
   0  -3  -3 225820. 6680.33  11
   0  -3  -3 240151. 6610.04  13
   0   3  -3 236080. 6596.49  46
   0   3  -3 242007. 6674.93   1
   0  -3   3 253703. 6592.79  24
   0  -3  -3 238404. 6752.65   9
   0   3  -4 502.763 94.0781   1
   0  -3   4 600.209 93.9177  14
   0  -3  -4 627.162 123.913   9
   0  -3  -4 542.087 99.1962  11
   0  -3  -5 220427. 6291.27   9
   0  -3   5 218775. 6153.66  14
   0   3  -5 221836. 6193.68   1
   0  -3  -6 24218.4 1066.11   9
   0   3  -6 26617.7 1023.91   1
   0  -3   6 24425.6 964.012  14
   0  -3  -7 21902.2 858.095   7
   0   3  -7 20747.1 916.501   1
   0  -3   7 19416.0 861.062  14
   0  -3  -7 18441.9 951.736   9
   0   3   7 18532.0 932.513  18
   0   3  -8 187.314 94.6523   1
   0   3   8-27.1055 52.6577  18
   0  -3   8 62.0630 51.8856  14
   0  -3  -8 87.5120 92.5070   9
   0   3   8 215.123 78.9551  50
   0  -3   8 79.9655 64.6648  51
   0  -3  -8 35.7156 56.6479   7
   0  -3  -9 31140.0 1193.68   7
   0  -3  -9 28822.4 1353.64   9
   0   3   9 31722.8 1190.81  53
   0  -3   9 27150.5 1204.04  14
   0  -3   9 31089.8 1152.44  51
   0   3   9 28714.7 1118.51  50
   0   3   9 30512.5 1165.31  37
   0   3   9 26356.8 1278.50  18
   0   3  10 1703.24 211.213  50
   0  -3  10 1712.63 210.840  51
   0  -3 -10 1591.96 225.474   7
   0   3  10 1628.69 224.106  53
   0   3  11 7907.79 500.274  53
   0  -3  11 7081.24 441.023  51
   0   3  11 7569.15 450.375  50
   0  -3 -11 7954.09 505.323   7
   0   3  12 2604.94 230.529  50
   0   3 -12 2940.69 319.864   5
   0   3  12 2228.17 243.245  53
   0  -3  12 2327.76 220.955  51
   0  -3  12 2342.25 258.369  28
   0  -3 -12 2834.01 271.697   7
   0  -3 -13 362.450 89.4411   7
   0   3 -13 396.619 106.227   5
   0  -3  13 298.176 71.5687  51
   0  -3  13 270.987 83.6350  28
   0   3  13 328.022 84.9295  53
   0  -4   0 351892. 9146.69  54
   0   4   0 344955. 9139.33   2
   0   4   0 332120. 9144.97  46
   0  -4   0 317437. 9206.42  24
   0  -4  -1 24029.7 837.442  54
   0   4  -1 23911.6 826.501   2
   0  -4   1 28841.3 888.483  24
   0  -4  -1 28357.1 884.738  24
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   0   4  -1 25319.8 816.577  46
   0   4   1 24395.2 801.426  46
   0  -4  -2 440900. 11941.8  54
   0  -4   2 440755. 11908.4  14
   0  -4  -2 423169. 11881.0  13
   0  -4  -2 469957. 11936.9  24
   0  -4   2 457248. 11933.3  24
   0   4  -2 421829. 11891.6  46
   0  -4   3 42264.6 1236.32  24
   0  -4  -3 38678.7 1233.65  13
   0   4   3 41181.3 1218.49  12
   0   4  -3 38209.8 1236.11  46
   0  -4   3 39200.4 1260.43  14
   0  -4   4 56175.5 1730.58  14
   0  -4  -4 53974.4 1775.87  11
   0   4  -4 57546.8 1792.94   1
   0  -4   5 12473.3 580.539  14
   0   4  -5 13368.9 641.895   1
   0   4  -6 22615.7 946.170   1
   0  -4  -6 21289.4 994.667   9
   0  -4   6 20310.3 850.096  14
   0  -4  -7 329.326 130.992   9
   0  -4   7 316.143 95.7521  32
   0   4   7 579.519 114.226  50
   0   4   7 358.471 132.001  18
   0  -4   7 284.241 91.9303  14
   0   4   8 16757.2 740.936  50
   0   4   8 17395.0 757.822  12
   0   4   8 14838.7 867.216  18
   0  -4  -8 18222.0 794.792   7
   0  -4   8 15737.4 760.791  32
   0  -4   8 13879.2 750.414  14
   0  -4   9 3447.11 293.923  51
   0   4   9 3592.18 304.496  50
   0  -4   9 3012.28 317.867  14
   0   4   9 3269.62 306.786  53
   0   4   9 2917.64 285.837  12
   0  -4  -9 3421.85 319.137   7
   0  -4 -10 310.057 106.447   7
   0  -4  10 266.354 89.8075  51
   0   4  10 259.336 102.750  53
   0   4 -10 295.684 120.762   5
   0   4  10 280.186 100.374  50
   0   4 -11 10779.6 665.123   5
   0  -4 -11 10887.4 602.978   7
   0   4  11 10563.3 585.596  53
   0   4  11 9588.95 534.063  50
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   3   0  -7 21.9674 60.3219   9
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   3   0   7 26.7897 90.0940  35
   3   0   7 23.8229 65.4152  53
   3   0   7-22.5025 61.7896  33
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   3   0   9-23.6540 59.2959  53
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   3  -1 -11 5745.89 572.806  47
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   3   1  -9 6218.84 534.269   9
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   3   1  -7 749.098 154.916  10
   3  -1  -7 601.940 141.601  10
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   3  -1  -6 27678.8 1080.48   9
   3  -1  -6 28780.0 1106.04  10
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   3   1   3 288.502 81.1161  52
   3   1   4 43667.3 1570.30  12
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   3   1   6 69536.5 2313.74   3
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   3   1   6 58418.6 2078.35  33
   3  -1   6 59028.8 2051.75  27
   3   1   6 65845.7 2170.36  53
   3  -1   6 60386.7 2092.53  53
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   3   1   8 31904.9 1323.03  53
   3  -1   8 31272.9 1247.37  27
   3   1   9 390.427 121.814  33
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   3   2  -5 99276.4 3122.71   2
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   3   2  -3 132023. 3808.98   2
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   3   2  -1 54473.5 1681.62  12
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   3   2   0 738.812 94.9230  52
   3   2   1 192449. 5667.72  12
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   3  -2   1 193939. 5671.04  35
   3   2   1 204528. 5682.48  40
   3  -2   1 195944. 5742.15  36
   3  -2   2 3622.61 283.876  36
   3  -2   2 3371.45 245.532  35
   3   2   2 4945.73 294.305  12
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   3  -2   3 316854. 8828.04  36
   3   2   3 308546. 8771.33  12
   3   2   3 318407. 8765.17  35
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   3   2   4 543.111 124.989  12
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   3   2   5 82318.7 2665.51  12
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   3   2   5 90428.6 2807.48   3
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   3   2   6 72.4226 66.2880  12
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   3   2   9 4765.43 390.304  33
   3  -2   9 5438.34 435.390  32
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   3   2   9 4572.76 408.725  53
   3  -2  10 120.521 81.2736  32
   3   2  10 159.925 80.8848  53
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   3  -2  11 327.582 88.4869  28
   3  -2  12 45.3865 40.7095  32
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   3   3 -10 5300.04 502.349   5
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   3   3  -9 16887.8 927.538   9
   3  -3  -9 15015.8 871.761  11
   3  -3  -9 13130.4 759.321  17
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   3  -3  -8 8330.32 596.024  11
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   3  -3  -7 12351.2 701.273  11
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   3   3  -6 18689.1 918.810   2
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   3   3  -5 16367.0 760.106  55
   3   3  -4 8604.49 484.313   2
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   3  -3  -3 27353.9 892.095  38
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   3   3  -2 57259.6 1843.18  55
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   3   3   1 11873.3 520.289  12
   3  -3   1 13186.2 528.477  38
   3  -3   1 13433.4 610.942  36
   3  -3   1 11442.9 514.698  35
   3   3   1 12990.7 540.145  52
   3   3   2 1275.36 152.758  52
   3   3   2 1206.14 146.564  12
   3  -3   2 1109.67 166.880  36
   3  -3   2 900.631 122.580  35
   3   3   3 6543.51 409.394  12
   3  -3   3 6459.56 373.385  35
   3  -3   3 6963.10 462.367  36
   3   3   3 7373.56 423.802  52
   3   3   4 1176.20 179.190  12
   3   3   4 1120.66 200.759   3
   3  -3   4 1456.78 212.066  36
   3  -3   4 1157.33 163.258  35
   3  -3   4 1073.21 154.610  27
   3   3   4 1296.95 179.442  52
   3   3   5 12230.2 680.534  12
   3   3   5 11615.6 716.040   3
   3  -3   5 11811.3 614.640  35
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   3  -3   5 12966.7 642.767  32
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   3   3   5 10869.0 689.383  18
   3   3   5 12883.8 658.927  52
   3   3   5 11357.2 637.935  50
   3   3   6 16186.0 847.722  12
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   3   3   6 13545.3 836.685  18
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   3   3   6 16601.3 913.275   3
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   3  -3   6 16506.9 777.418  27
   3   3   6 17049.8 827.422  52
   3   3   7 5792.40 483.614  12
   3   3   7 5026.57 485.764  18
   3  -3   7 6471.94 469.932  32
   3  -3   7 5418.04 423.831  27
   3   3   7 6530.43 470.952  52
   3   3   7 6352.87 541.079   3
   3   3   8 1928.09 253.737  33
   3  -3   8 2615.10 300.631  32
   3  -3   8 2614.99 286.877  27
   3   3   8 2614.21 314.944  53
   3  -3   9 6043.41 458.901  32
   3  -3   9 6340.62 439.465  27
   3   3   9 5887.17 458.325  53
   3  -3  10 205.119 90.1828  28
   3  -3  10 415.163 116.106  32
   3  -3  10 312.500 97.8062  27
   3   3  10 243.137 91.6906  53
   3  -3  11 137.321 59.4154  28
   3  -3  11 166.434 72.9599  32
   3   3  11 13.8538 46.6447  32
   3   3  11 91.0335 56.5066  53
   3   4 -14 372.634 102.061  47
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   3   4 -13 1033.76 205.334  47
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   3  -4 -12 160.491 84.2404   7
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   3  -4 -12 113.875 105.921  47
   3   4 -12 428.796 150.266   5
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   3   4 -11 23051.7 1249.41  47
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   3   4 -11 21291.8 1119.60   5
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   3   4 -10 6548.21 621.782  47
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   3   4 -10 6689.95 565.082   5
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   3   4  -9 3724.15 407.420   9
   3  -4  -9 2866.66 323.656  17
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   3   4  -9 3391.85 393.287   5
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   3  -4  -9 3794.04 429.195  47
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   3   4  -8 32706.8 1468.92  47
   3  -4  -8 31411.6 1400.03  47
   3  -4  -8 31479.0 1372.77  11
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   3  -4  -8 28678.5 1249.31  17
   3   4  -8 31648.3 1365.53   5
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   3   5   0 146695. 4307.61  12
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   3   5   2 46471.7 1834.41   6
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   3   5   4 52196.5 1800.67  12
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   3  -5   4 50797.9 1685.29  19
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   3  -5   4 51194.4 1732.69  27
   3   5   4 49739.4 1909.96   3
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   3   5   6 36695.0 1547.79   3
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   3  -5   6 34170.3 1349.34  28
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   3  -7   2 4609.35 417.791  16
   3  -7   2 5777.70 396.168  29
   3   7   2 4529.93 461.608   4
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   3 -11   4 474.168 97.1703  29
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   3  12  -6 917.616 173.849   4
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   3 -12  -5 10301.9 502.821  30
   3  12  -5 11023.3 656.576   4
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   3 -12  -4 1286.48 168.143  30
   3 -12  -3 19598.5 827.409  30
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   3  12   1 16123.9 732.675  48
   3 -12   1 15127.3 697.654  41
   3  12   1 16131.0 819.548   3
   3  12   2 1983.53 211.419  48
   3 -12   2 1783.01 195.215  41
   3  12   2 1991.61 242.409   3
   3  12   3 19951.4 777.460  48
   3 -12   3 18814.0 741.314  41
   3  12   4 172.079 59.2223  48
   3 -12   4 248.052 61.4699  41
   3 -13  -4 4733.46 264.731  30
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   3 -13  -3 328.725 69.2544  30
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   3 -13  -2 10170.5 463.410  23
   3  13  -1 269.469 70.8496  48
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   3 -13  -1 75.7790 45.5480  23
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   3 -13   1 181.524 53.2853  41
   3 -13   1 187.909 52.6573  23
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   4   0 -11-39.2719 107.841  47
   4   0 -10 8202.03 687.546  47
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   4   0  -9-28.6323 71.7722   7
   4   0  -9 36.3747 99.8817  47
   4   0  -9-31.5861 79.1761  10
   4   0  -9 67.1178 84.1212   9
   4   0  -9-23.6166 70.0457  17
   4   0  -8 32320.4 1451.32  47
   4   0  -8 32852.4 1398.37   9
   4   0  -8 32914.1 1399.71  10
   4   0  -8 30888.7 1265.09  17
   4   0  -8 30328.2 1323.17   7
   4   0  -7 24.4299 77.4813  10
   4   0  -7 136.840 82.0156  17
   4   0  -6 105430. 3251.16  10
   4   0  -6 103285. 3166.24  17
   4   0  -5 17.6045 59.2056  10
   4   0  -5 16.3110 51.7184  39
   4   0  -5 14.7926 40.6208  17
   4   0  -4 58624.8 1812.60  10
   4   0  -4 51799.1 1753.45  39
   4   0  -3-10.9518 50.6200  40
   4   0  -3-11.9091 42.2177  39
   4   0  -2 97723.4 2761.18  40
   4   0  -2 90154.6 2745.51  39
   4   0  -1 42.9795 38.0945  40
   4   0  -1 10.7457 41.7328  35
   4   0   0 147305. 4035.92  40
   4   0   0 135809. 4028.67  35
   4   0   1 25.7868 40.8866  35
   4   0   2 6359.07 396.655  35
   4   0   3 65.0854 43.8183  20
   4   0   3 89.4070 69.4646  35
   4   0   4 20417.5 957.909   3
   4   0   4 18278.1 857.555  53
   4   0   5-26.1891 58.7161  35
   4   0   5-21.1480 67.0534  33
   4   0   5 72.2353 71.4141  53
   4   0   6 12767.6 779.612  35
   4   0   6 12893.4 719.669  33
   4   0   6 14044.7 780.532  53
   4   0   7 94.3670 95.3930  33
   4   0   7 110.383 92.6384  27
   4   0   8 24994.3 1071.26  33
   4   0   8 22817.2 1054.25  32
   4   0   8 24603.3 1044.84  27
   4   0   9 59.9995 67.2818  32
   4   0   9 70.7457 71.5065  27
   4   0  10 15.2923 48.4920  32
   4   0  10 38.7195 45.7578  27
   4   0  11 48.5284 37.7119  32
   4   1 -14 921.241 169.718  47
   4  -1 -14 830.205 157.917  47
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   4  -1 -13 1210.77 235.899  47
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   4   2   4 66.0587 65.3333  12
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   4  -3   2 36691.9 1380.86  35
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   4   3   2 43046.0 1471.16  52
   4   3   3 3041.48 294.243  12
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   4  -4   0 38584.2 1444.40  36
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   4   4   1 25532.5 1172.42   6
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   4  -4   1 29001.5 1133.56  41
   4   4   1 27474.8 1073.95  40
   4  -4   1 29221.4 1195.52  36
   4  -4   1 26097.3 1022.30  35
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   4  -4   2 29848.2 1273.26  36
   4  -4   2 26907.0 1085.84  35
   4   4   2 28402.8 1249.47   3
   4   4   3 447.274 150.363   3
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   4  -4   3 106.609 66.2309  35
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   4  -5   0 34530.8 1206.06  20
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   4  -5   2 42750.0 1449.04  19
   4  -5   2 43811.9 1723.82  36
   4   5   2 42091.1 1694.13   3
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   4   5   5 158.701 106.982   3
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   4  -7   3 6924.33 426.781  19
   4   7   3 5332.15 515.246   3
   4   7   4 1179.57 241.674   3
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   4  -7   5 18.7933 59.5879  21
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   4  -7   6 43.5521 73.2417  22
   4  -7   6 17.2744 51.2464  21
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   4  -7   7 519.547 118.654  22
   4  -7   7 382.960 98.3658  21
   4   7   7 293.747 116.652   3
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   4  -7   8 395.543 84.6503  21
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   4  -8  -5 7538.61 552.585  30
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   4   8  -1 10314.8 657.554  48
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   5   8   5 1813.56 237.444   3
   5  -8   6 409.213 83.8800  22
   5  -8   6 341.504 71.3583  21
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   6   6  -6 4381.02 500.821   6
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   6  -6   0 8505.80 482.333  20
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   6  -6   1 1973.16 277.867  22
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   6  -6   1 2357.76 245.531  20
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   6   6   1 2011.61 251.480  20
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   7  -3 -11 189.964 81.4170  26
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   8  -2  -5 3154.35 311.252  25
   8  -2  -4 536.557 152.964  44
   8   2  -4 412.609 117.734  42
   8  -2  -4 465.930 127.064  42
   8   2  -4 510.549 145.391  56
   8  -2  -4 480.911 142.623  25
   8  -2  -3 6337.02 460.477  44
   8   2  -3 5728.87 410.751  42
   8  -2  -3 5383.45 406.310  42
   8  -2  -3 5575.81 412.901  25
   8  -2  -2 107.583 80.0386  44
   8   2  -2 114.234 76.9954  42
   8  -2  -2 55.3801 68.6812  42
   8   2  -2 126.682 88.4669  20
   8  -2  -1 4738.81 379.703  44
   8   2  -1 4423.74 362.856  42
   8  -2  -1 4918.88 358.233  42
   8  -2  -1 4081.89 307.605  20
   8   2  -1 4111.12 339.408  20
   8  -2   0 15.7279 49.9140  42
   8   2   0 115.417 82.6871  20
   8   2   1 1541.33 184.597  20
   8  -2   1 1063.76 157.038  20
   8  -2   2 44.2901 66.8653  20
   8   2   2 82.6225 59.1987  20
   8  -2   3 34.1923 50.7219  20
   8   2   3 60.4169 45.4000  20
   8  -3  -9-12.9103 52.1812  25
  -8  -3   9-8.94600 34.7397  49
   8  -3  -9-14.2706 61.9576  45
  -8  -3   9 9.56904 47.9722  16
   8   3  -9 47.5875 56.2313  56
   8  -3  -8 46.3942 71.4986  25
  -8  -3   8 64.9364 50.0520  49
   8   3  -8 81.0907 71.8854  56
  -8  -3   7 3008.87 244.399  49
   8  -3  -7 3372.13 297.045  25
  -8  -3   6 1680.22 189.196  49
   8  -3  -6 2313.41 276.585  44
   8   3  -6 2606.99 304.534  56
   8  -3  -6 2244.53 252.136  25
   8  -3  -5 7920.22 529.139  44
   8   3  -5 8663.56 546.325  57
   8   3  -5 8700.34 572.527  56
   8  -3  -5 7480.01 483.661  25
   8  -3  -4 3960.70 365.428  44
   8  -3  -4 3565.24 329.195  42
   8   3  -4 3923.42 371.929  57
   8  -3  -4 3992.59 338.369  25
   8  -3  -3 945.166 184.285  44
   8  -3  -3 831.870 156.218  42
   8   3  -3 857.961 175.994  57
   8  -3  -3 966.123 172.138  25
   8  -3  -2 827.130 175.422  44
   8   3  -2 626.564 134.689  42
   8  -3  -2 553.649 125.752  42
   8   3  -2 482.134 122.238  20
   8   3  -2 615.443 158.562  57
   8  -3  -1-39.7699 102.152  44
   8   3  -1 17.4301 55.2674  42
   8  -3  -1 116.781 87.2756  20
   8   3  -1-89.5476 92.0039  20
   8  -3   0 797.483 137.725  20
   8   3   0 783.028 148.929  20
   8  -3   1 150.923 75.9654  20
   8   3   1 111.938 73.6534  20
   8  -3   2 344.986 86.5844  20
   8   3   2 208.367 72.0277  20
   8  -3   3 82.1812 50.9902  20
  -8  -4   9 347.717 69.7753  49
   8  -4  -9 292.567 90.1803  45
  -8  -4   9 449.896 78.4309  16
   8   4  -9 448.095 104.248  56
  -8  -4   8 299.342 76.1850  49
   8  -4  -8 236.172 95.3113  45
   8   4  -8 416.695 120.313  56
   8  -4  -8 190.631 72.2641  25
  -8  -4   7 729.141 121.379  49
   8  -4  -7 1059.67 171.071  45
   8   4  -7 841.574 175.339  56
   8  -4  -7 981.940 148.913  25
  -8  -4   6 171.546 71.4804  49
   8  -4  -6 186.432 95.0755  45
   8  -4  -6 78.1593 102.814  44
   8   4  -6 143.813 78.1446  57
   8   4  -6 140.047 97.9800  56
   8  -4  -6 135.810 75.7505  25
   8  -4  -5 4715.81 396.147  44
   8   4  -5 5372.84 412.154  57
   8   4  -5 5587.95 432.935  56
   8  -4  -5 4656.70 344.156  25
   8  -4  -4 129.468 116.137  44
   8   4  -4 224.718 107.018  57
   8  -4  -4 246.073 97.4654  25
   8  -4  -3 2957.12 318.564  44
   8   4  -3 3282.92 337.317  57
   8  -4  -2-82.2286 124.099  44
   8   4  -2 36.9427 68.6755  20
   8   4  -2 42.4820 67.3483  57
   8  -4  -1 247.595 113.343  44
   8   4  -1 350.874 108.103  20
   8   4  -1 442.597 122.642  57
   8  -4   0 65.7925 69.5456  20
   8   4   0-93.4864 87.3401  20
   8  -4   1 69.8073 67.0819  20
   8   4   1 12.9188 56.0970  20
   8  -4   2 108.868 57.1532  20
   8   4   2 77.1133 44.6154  20
  -8  -5   8 1182.81 126.260  49
   8  -5  -8 869.951 133.784  45
   8   5  -8 1285.32 179.179  56
  -8  -5   7 199.915 64.5539  49
   8  -5  -7 206.168 81.6757  45
   8   5  -7 134.900 80.9792  56
  -8  -5   6 1402.62 156.911  49
   8  -5  -6 1316.21 176.117  45
   8   5  -6 2244.13 226.924  57
   8   5  -6 1968.38 242.400  56
  -8  -5   5 171.586 71.5832  49
   8  -5  -5 229.923 113.772  44
   8   5  -5 209.473 97.9615  57
   8  -5  -4 1344.33 216.653  44
   8   5  -4 1863.94 243.057  57
   8  -5  -3 530.456 153.319  44
   8   5  -3 592.135 144.978  57
   8  -5  -2 4297.04 352.813  44
   8   5  -2 5217.00 388.924  57
   8  -5  -1 542.489 135.276  44
   8   5  -1 472.893 116.653  20
   8   5  -1 790.159 140.187  57
   8  -5   0 1828.18 163.796  20
   8   5   0 1968.38 205.554  20
   8  -5   1 24.1322 43.2470  20
   8   5   1-32.8764 57.6217  20
  -8  -6   7 437.583 77.2901  49
   8  -6  -7 441.509 95.0251  45
   8   6  -7 477.795 107.098  56
  -8  -6   6 150.911 56.4410  49
   8  -6  -6 158.057 72.8172  45
  -8  -6   5 885.918 118.163  49
   8  -6  -5 1075.31 174.180  44
   8   6  -5 1271.04 178.782  57
   8  -6  -4 165.708 106.721  44
   8   6  -4 18.0430 63.9790  57
   8  -6  -3 132.004 88.7377  44
   8   6  -3 54.7146 70.8597  57
   8  -6  -2 1065.42 172.642  44
   8   6  -2 867.397 142.887  20
   8   6  -2 1225.04 177.181  57
   8   6  -1 27.3511 46.0020  20
   8   6  -1 13.3644 44.9557  57
   8   6   0 90.8708 52.5564  20
   8   7  -4 273.639 84.3220  57
   8   7  -3 566.787 111.693  57
   9   0  -6 276.823 96.2809  44
   9   0  -6 286.983 96.0755  25
   9   0  -5-17.4829 78.3947  44
   9   0  -4 602.050 138.125  44
   9   0  -3-35.7391 69.3952  44
   9   0  -3-16.3177 48.4009  42
   9   0  -2 2609.41 258.898  44
   9   0  -2 2628.48 250.839  42
   9   0  -1 14.1797 47.6881  42
   9   1  -7 205.617 81.4115  56
   9  -1  -7 179.775 74.5203  25
   9   1  -6 238.063 91.5646  44
   9  -1  -6 168.446 91.0441  44
   9   1  -6 280.809 96.5809  56
   9  -1  -6 244.507 85.8760  25
   9   1  -5 172.113 88.6117  44
   9  -1  -5 311.399 111.561  44
   9   1  -5 212.855 93.4509  56
   9   1  -4 109.385 81.7522  44
   9  -1  -4-17.9402 80.4490  44
   9   1  -4 63.8618 56.6031  42
   9   1  -3 17.8683 63.3458  44
   9  -1  -3 52.6232 62.1857  44
   9   1  -3 31.8561 47.2462  42
   9  -1  -3 15.7407 52.9409  42
   9   1  -2 16.1562 60.0972  44
   9  -1  -2-16.0470 89.9634  44
   9   1  -2 138.614 73.2740  42
   9  -1  -2 191.013 71.8213  42
   9   1  -1 128.230 67.8762  42
   9  -1  -1 169.229 71.5975  42
   9   2  -6 167.095 77.3008  56
   9  -2  -6 84.4003 72.3361  25
   9   2  -5 824.887 156.870  44
   9  -2  -5 512.880 127.071  44
   9   2  -5 758.394 140.692  56
   9   2  -4 17.6832 62.6871  44
   9  -2  -4-51.4358 103.503  44
   9   2  -3 831.311 159.471  44
   9  -2  -3 969.405 171.288  44
   9   2  -3 868.079 140.556  42
   9   2  -2-15.3574 51.6517  44
   9  -2  -2-91.1188 90.0856  44
   9   2  -2 14.0663 41.7249  42
   9  -2  -2-25.6802 49.8663  42
  -9  -3   5 206.497 57.9469  49
   9   3  -5 225.707 86.1757  44
   9  -3  -5 164.292 85.5394  44
  -9  -3   4 99.2418 46.4108  49
   9  -3  -4 47.3202 79.1095  44
   9  -3  -3-45.9026 89.1343  44
   0   0   0    0.00    0.00   0
TITL exp_99_Akmal_6-Br-DOV in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   7.567608  11.496583  12.105209  90.0000 105.5797  90.0000
ZERR    4.00   0.000121   0.000140   0.000194   0.0000   0.0017   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 44.00 40.00 4.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              98650
_shelx_res_file
;
TITL exp_99_akmal_6-br-dov_a.res in P2(1)/c
    1.res
    created by SHELXL-2018/3 at 12:59:49 on 12-Jun-2022
REM Old TITL
REM SHELXT solution in P2(1)/c: R1 0.200, Rweak 0.019, Alpha 0.041
REM <I/s> 1.211 for 38 systematic absences, Orientation as input
REM Formula found by SHELXT: C11 N2 O Br
CELL 1.54184 7.5654 11.4972 12.1025 90 105.583 90
ZERR 4 0.0003 0.0002 0.0003 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Br
UNIT 44 36 8 4 4
TEMP 23
SIZE 0.10 0.10 0.45
L.S. 2 0 0
PLAN  10
CONF
BOND
list 4
acta
fmap 2 53
MORE -1
BOND $H
REM <olex2.extras>
REM <HklSrc "%.\\exp_99_Akmal_6-Br-DOV.hkl">
REM </olex2.extras>
WGHT    0.045900    0.663600
EXTI    0.004463
FVAR       6.69238
BR    5    0.907375    0.858454    0.514099    11.00000    0.09401    0.03406 =
         0.10198    0.00799    0.02351   -0.00671
O     4    0.602375    0.462121    0.287854    11.00000    0.11045    0.05529 =
         0.03454    0.00636    0.00073    0.00195
C1    1    0.552502    0.229058    0.347393    11.00000    0.06510    0.04889 =
         0.04016   -0.01300    0.00890   -0.00448
AFIX  23
H1A   2    0.615715    0.217862    0.288281    11.00000   -1.20000
H1B   2    0.424182    0.245293    0.311148    11.00000   -1.20000
AFIX   0
C2    1    0.572531    0.123795    0.423386    11.00000    0.09001    0.04776 =
         0.05186   -0.01190    0.01208   -0.01791
AFIX  23
H2A   2    0.660804    0.070068    0.406688    11.00000   -1.20000
H2B   2    0.455714    0.084094    0.411100    11.00000   -1.20000
AFIX   0
C3    1    0.638460    0.166535    0.546711    11.00000    0.08818    0.04011 =
         0.04323   -0.00265    0.01715   -0.01705
AFIX  23
H3A   2    0.541287    0.160567    0.584874    11.00000   -1.20000
H3B   2    0.742854    0.121317    0.589288    11.00000   -1.20000
AFIX   0
C3A   1    0.691562    0.290689    0.538066    11.00000    0.05722    0.03646 =
         0.03467    0.00041    0.01212   -0.00381
N4    3    0.772605    0.356752    0.622616    11.00000    0.07683    0.03745 =
         0.03379   -0.00080    0.00990   -0.00956
C4A   1    0.802733    0.471020    0.594341    11.00000    0.05475    0.03379 =
         0.03769    0.00001    0.01098   -0.00185
C5    1    0.893675    0.547102    0.682029    11.00000    0.08073    0.04201 =
         0.04123   -0.00259    0.00467   -0.00818
AFIX  43
H5    2    0.932797    0.519968    0.757050    11.00000   -1.20000
AFIX   0
C6    1    0.925836    0.661030    0.658821    11.00000    0.06569    0.04106 =
         0.05568   -0.00971    0.01003   -0.00726
AFIX  43
H6    2    0.986151    0.710837    0.717397    11.00000   -1.20000
AFIX   0
C7    1    0.866725    0.700488    0.546411    11.00000    0.05296    0.03152 =
         0.06377    0.00189    0.01767    0.00036
C8    1    0.779283    0.628631    0.458194    11.00000    0.05952    0.03854 =
         0.04761    0.00855    0.01417    0.00585
AFIX  43
H8    2    0.742035    0.656476    0.383367    11.00000   -1.20000
AFIX   0
C8A   1    0.747127    0.513521    0.482266    11.00000    0.04732    0.03625 =
         0.03752    0.00114    0.01156    0.00416
C9    1    0.656024    0.435486    0.388670    11.00000    0.05710    0.04071 =
         0.03539    0.00269    0.00902    0.00601
N10   3    0.636822    0.324058    0.425220    11.00000    0.05153    0.03734 =
         0.03165   -0.00333    0.00935   -0.00167
HKLF 4
REM  exp_99_akmal_6-br-dov_a.res in P2(1)/c
REM wR2 = 0.0994, GooF = S = 1.082, Restrained GooF = 1.082 for all data
REM R1 = 0.0357 for 1770 Fo > 4sig(Fo) and 0.0382 for all 1959 data
REM 137 parameters refined using 0 restraints
END
WGHT      0.0459      0.6636
REM Highest difference peak  0.608,  deepest hole -0.556,  1-sigma level  0.063
Q1    1   0.8290  0.8626  0.5560  11.00000  0.05    0.61
Q2    1   0.8569  0.8379  0.4452  11.00000  0.05    0.53
Q3    1   0.7689  0.4994  0.5324  11.00000  0.05    0.24
Q4    1   1.0481  0.8541  0.4584  11.00000  0.05    0.23
Q5    1   0.5350  0.0554  0.4042  11.00000  0.05    0.23
Q6    1   0.5936  0.1398  0.4777  11.00000  0.05    0.22
Q7    1   0.6914  0.4762  0.4436  11.00000  0.05    0.22
Q8    1   0.6514  0.3145  0.4838  11.00000  0.05    0.21
Q9    1   0.7551  0.8536  0.4788  11.00000  0.05    0.21
Q10   1   0.9577  0.5071  0.9220  11.00000  0.05    0.21
;
_shelx_res_checksum              45640
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 Br 0.90737(5) 0.85845(3) 0.51410(4) 0.0772(2) Uani d 1 . .
O O 0.6024(3) 0.46212(19) 0.28785(15) 0.0704(6) Uani d 1 . .
C C1 0.5525(4) 0.2291(2) 0.3474(2) 0.0524(6) Uani d 1 . .
H H1A 0.615715 0.217862 0.288281 0.063 Uiso calc 1 . .
H H1B 0.424182 0.245293 0.311148 0.063 Uiso calc 1 . .
C C2 0.5725(5) 0.1238(3) 0.4234(3) 0.0646(8) Uani d 1 . .
H H2A 0.660804 0.070068 0.406688 0.077 Uiso calc 1 . .
H H2B 0.455714 0.084094 0.411100 0.077 Uiso calc 1 . .
C C3 0.6385(5) 0.1665(2) 0.5467(2) 0.0573(7) Uani d 1 . .
H H3A 0.541287 0.160567 0.584874 0.069 Uiso calc 1 . .
H H3B 0.742854 0.121317 0.589288 0.069 Uiso calc 1 . .
C C3A 0.6916(4) 0.2907(2) 0.53807(19) 0.0428(5) Uani d 1 . .
N N4 0.7726(4) 0.35675(17) 0.62262(17) 0.0503(5) Uani d 1 . .
C C4A 0.8027(3) 0.4710(2) 0.59434(19) 0.0424(5) Uani d 1 . .
C C5 0.8937(4) 0.5471(2) 0.6820(2) 0.0569(7) Uani d 1 . .
H H5 0.932797 0.519968 0.757050 0.068 Uiso calc 1 . .
C C6 0.9258(4) 0.6610(2) 0.6588(2) 0.0554(7) Uani d 1 . .
H H6 0.986151 0.710837 0.717397 0.066 Uiso calc 1 . .
C C7 0.8667(4) 0.7005(2) 0.5464(2) 0.0490(6) Uani d 1 . .
C C8 0.7793(4) 0.6286(2) 0.4582(2) 0.0486(6) Uani d 1 . .
H H8 0.742035 0.656476 0.383367 0.058 Uiso calc 1 . .
C C8A 0.7471(3) 0.5135(2) 0.48227(19) 0.0403(5) Uani d 1 . .
C C9 0.6560(3) 0.4355(2) 0.38867(19) 0.0451(5) Uani d 1 . .
N N10 0.6368(3) 0.32406(18) 0.42522(15) 0.0405(4) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br 0.0940(3) 0.0341(2) 0.1020(4) -0.00671(14) 0.0235(2) 0.00799(14)
O 0.1104(17) 0.0553(12) 0.0345(9) 0.0020(11) 0.0007(10) 0.0064(8)
C1 0.0651(16) 0.0489(15) 0.0402(12) -0.0045(12) 0.0089(11) -0.0130(11)
C2 0.090(2) 0.0478(16) 0.0519(16) -0.0179(15) 0.0121(15) -0.0119(12)
C3 0.088(2) 0.0401(13) 0.0432(13) -0.0170(13) 0.0171(13) -0.0026(11)
C3A 0.0572(14) 0.0365(12) 0.0347(11) -0.0038(10) 0.0121(10) 0.0004(9)
N4 0.0768(15) 0.0375(12) 0.0338(10) -0.0096(9) 0.0099(10) -0.0008(8)
C4A 0.0548(13) 0.0338(12) 0.0377(11) -0.0018(10) 0.0110(10) 0.0000(9)
C5 0.0807(19) 0.0420(14) 0.0412(12) -0.0082(13) 0.0047(12) -0.0026(11)
C6 0.0657(16) 0.0411(13) 0.0557(15) -0.0073(12) 0.0100(13) -0.0097(11)
C7 0.0530(14) 0.0315(12) 0.0638(15) 0.0004(10) 0.0177(12) 0.0019(11)
C8 0.0595(15) 0.0385(13) 0.0476(13) 0.0059(10) 0.0142(11) 0.0086(10)
C8A 0.0473(12) 0.0363(12) 0.0375(11) 0.0042(9) 0.0116(9) 0.0011(9)
C9 0.0571(14) 0.0407(13) 0.0354(11) 0.0060(10) 0.0090(10) 0.0027(9)
N10 0.0515(11) 0.0373(10) 0.0317(9) -0.0017(8) 0.0093(8) -0.0033(8)
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
N10 C1 C2 . . 104.5(2) ?
N10 C1 H1A . . 110.8 ?
C2 C1 H1A . . 110.8 ?
N10 C1 H1B . . 110.8 ?
C2 C1 H1B . . 110.8 ?
H1A C1 H1B . . 108.9 ?
C1 C2 C3 . . 107.0(2) ?
C1 C2 H2A . . 110.3 ?
C3 C2 H2A . . 110.3 ?
C1 C2 H2B . . 110.3 ?
C3 C2 H2B . . 110.3 ?
H2A C2 H2B . . 108.6 ?
C3A C3 C2 . . 105.3(2) ?
C3A C3 H3A . . 110.7 ?
C2 C3 H3A . . 110.7 ?
C3A C3 H3B . . 110.7 ?
C2 C3 H3B . . 110.7 ?
H3A C3 H3B . . 108.8 ?
N4 C3A N10 . . 125.3(2) ?
N4 C3A C3 . . 125.9(2) ?
N10 C3A C3 . . 108.8(2) ?
C3A N4 C4A . . 115.8(2) ?
N4 C4A C8A . . 122.9(2) ?
N4 C4A C5 . . 118.8(2) ?
C8A C4A C5 . . 118.3(2) ?
C6 C5 C4A . . 121.1(2) ?
C6 C5 H5 . . 119.4 ?
C4A C5 H5 . . 119.4 ?
C5 C6 C7 . . 118.9(2) ?
C5 C6 H6 . . 120.6 ?
C7 C6 H6 . . 120.6 ?
C8 C7 C6 . . 121.8(2) ?
C8 C7 Br . . 119.1(2) ?
C6 C7 Br . . 119.1(2) ?
C7 C8 C8A . . 119.0(2) ?
C7 C8 H8 . . 120.5 ?
C8A C8 H8 . . 120.5 ?
C8 C8A C4A . . 120.8(2) ?
C8 C8A C9 . . 119.6(2) ?
C4A C8A C9 . . 119.6(2) ?
O C9 N10 . . 121.4(2) ?
O C9 C8A . . 125.6(2) ?
N10 C9 C8A . . 112.97(19) ?
C3A N10 C9 . . 123.4(2) ?
C3A N10 C1 . . 113.1(2) ?
C9 N10 C1 . . 123.41(19) ?
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
Br C7 . 1.900(3) ?
O C9 . 1.217(3) ?
C1 N10 . 1.471(3) ?
C1 C2 . 1.503(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.522(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C3A . 1.494(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3A N4 . 1.290(3) ?
C3A N10 . 1.371(3) ?
N4 C4A . 1.392(3) ?
C4A C8A . 1.396(3) ?
C4A C5 . 1.404(3) ?
C5 C6 . 1.375(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.389(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.371(4) ?
C8 C8A . 1.391(3) ?
C8 H8 . 0.9300 ?
C8A C9 . 1.464(3) ?
C9 N10 . 1.376(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N10 C1 C2 C3 . . . . 9.8(4) ?
C1 C2 C3 C3A . . . . -11.4(4) ?
C2 C3 C3A N4 . . . . -172.4(3) ?
C2 C3 C3A N10 . . . . 8.8(3) ?
N10 C3A N4 C4A . . . . 0.9(4) ?
C3 C3A N4 C4A . . . . -177.8(3) ?
C3A N4 C4A C8A . . . . 1.0(4) ?
C3A N4 C4A C5 . . . . -178.7(3) ?
N4 C4A C5 C6 . . . . -179.6(3) ?
C8A C4A C5 C6 . . . . 0.7(4) ?
C4A C5 C6 C7 . . . . 0.0(5) ?
C5 C6 C7 C8 . . . . -0.7(4) ?
C5 C6 C7 Br . . . . 179.0(2) ?
C6 C7 C8 C8A . . . . 0.8(4) ?
Br C7 C8 C8A . . . . -179.02(19) ?
C7 C8 C8A C4A . . . . -0.1(4) ?
C7 C8 C8A C9 . . . . -179.2(2) ?
N4 C4A C8A C8 . . . . 179.6(2) ?
C5 C4A C8A C8 . . . . -0.7(4) ?
N4 C4A C8A C9 . . . . -1.2(4) ?
C5 C4A C8A C9 . . . . 178.5(2) ?
C8 C8A C9 O . . . . -0.4(4) ?
C4A C8A C9 O . . . . -179.6(3) ?
C8 C8A C9 N10 . . . . 178.8(2) ?
C4A C8A C9 N10 . . . . -0.3(3) ?
N4 C3A N10 C9 . . . . -2.6(4) ?
C3 C3A N10 C9 . . . . 176.2(2) ?
N4 C3A N10 C1 . . . . 178.4(3) ?
C3 C3A N10 C1 . . . . -2.7(3) ?
O C9 N10 C3A . . . . -178.6(3) ?
C8A C9 N10 C3A . . . . 2.1(3) ?
O C9 N10 C1 . . . . 0.3(4) ?
C8A C9 N10 C1 . . . . -179.0(2) ?
C2 C1 N10 C3A . . . . -4.5(3) ?
C2 C1 N10 C9 . . . . 176.5(2) ?

_cod_database_fobs_code 2244142