#------------------------------------------------------------------------------
#$Date: 2024-10-31 04:58:08 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312670.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_2312670
loop_
_publ_author_name
'Wzgarda-Raj, Kinga'
'Dominikowska, Justyna'
'Wojtulewski, Sławomir'
'Rybarczyk-Pirek, Agnieszka J'
_publ_section_title
;
 X-ray studies of three 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine
 cocrystals: an unexpected molecular conformation stabilized by hydrogen
 bonds.
;
_journal_coeditor_code           DG3037
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              52
_journal_page_last               60
_journal_paper_doi               10.1107/S2053229622012256
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C12 H8 N6, 2C6 H3 Br3 O'
_chemical_formula_moiety         'C12 H8 N6, 2(C6 H3 Br3 O)'
_chemical_formula_sum            'C24 H14 Br6 N6 O2'
_chemical_formula_weight         897.81
_chemical_name_systematic
;
3,6-Bis(pyridin-2-yl)-1,2,4,5-tetrazine--2,4,6-tribromophenol (1/2)
;
_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
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                93.420(4)
_cell_angle_beta                 94.065(4)
_cell_angle_gamma                90.317(4)
_cell_formula_units_Z            1
_cell_length_a                   4.6374(2)
_cell_length_b                   11.0096(6)
_cell_length_c                   13.0262(7)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3840
_cell_measurement_theta_min      3.4110
_cell_volume                     662.18(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4052
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku OD SuperNova (Dual, Cu at home/near) diffractometer with an Atlas
detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7368
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.479
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_description       plate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.852
_refine_ls_extinction_coef       0.00063(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0549P)^2^+0.1998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                2256
_reflns_number_total             2453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3037sup1.cif
_cod_data_source_block           I
_cod_database_code               2312670
_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 18179.9 283.443   6
   0   0  -1 18207.3 310.297   7
   0   0   2 85526.1 875.229   6
   0   0  -2 88114.9 1029.94   7
   0   0   3 471329. 2532.35   6
   0   0   3 457431. 3676.71   1
   0   0   4 5392.84 572.549   1
   0   0   4 5111.41 337.046   6
   0   0   5 124923. 1730.26   6
   0   0   5 142480. 2609.37   1
   0   0   6 14363.2 951.238   1
   0   0   6 12441.3 621.767   6
   0   0   7 1526.78 247.976   5
   0   0   7 1437.23 267.075   6
   0   0   7 1708.16 442.387   1
   0   0   8 206.240 162.661   6
   0   0   8 528.669 158.534   5
   0   0   8 64.3776 213.100   1
   0   0   9 69894.3 2502.12   1
   0   0  10 261.543 167.344  10
   0   0  10 408.956 253.901   1
   0   0  10 113.184 183.941  12
   0   0  11 50758.3 1848.56  10
   0   0  11 50858.1 1883.48  17
   0   0  11 49551.3 1980.75  12
   0   0  12 85465.0 2605.13  12
   0   0  12 84128.3 2337.43  10
   0   0  13 335.888 303.590  12
   0   0 -14 39049.3 1593.55  18
   0   0  14 36699.2 1540.65  12
   0   0  15 16129.3 890.261  12
   0   0 -15 17521.3 917.564  18
   0   0  16 767.831 189.986  14
   0   0 -16 889.440 226.698  18
   0  -1  16 21734.6 817.405  14
   0   1 -16 22930.5 782.588  18
   0   1 -15 3388.64 474.907  18
   0  -1  15 3420.73 453.743  12
   0  -1  14 37905.1 1549.86  12
   0   1 -14 41736.3 1570.85  18
   0  -1  13 60058.8 1841.96  10
   0  -1  13 63026.0 2169.81  12
   0  -1  13 63281.3 1982.57  17
   0  -1  12 610.409 243.799  17
   0  -1  12 439.839 170.656  10
   0  -1  12 128.407 330.350  12
   0  -1  11 78955.6 2247.87  10
   0  -1  11 79209.9 2436.31  17
   0  -1  11 77875.7 2478.57  12
   0  -1  10 46004.7 1831.37  12
   0  -1   9 612.872 370.677   1
   0  -1   8 52835.9 2130.53   1
   0  -1   8 44770.5 1411.62   5
   0  -1   7 48094.4 1874.46   1
   0  -1   7 40343.2 1243.53   5
   0  -1   6 979.791 391.011   1
   0  -1   6 662.373 218.668   5
   0  -1   5 83529.2 2041.16   1
   0  -1   5 73060.7 1379.39   5
   0  -1   4 7815.37 427.570   5
   0  -1   4 7340.32 647.626   1
   0  -1   3 80697.9 1539.38   1
   0  -1   3 88646.2 1176.19   5
   0  -1   2 12053.3 521.653   1
   0  -1   2 13065.1 394.088   5
   0  -1   1 7012.09 283.316   1
   0   1  -1 8065.20 344.803   7
   0  -1   1 7266.32 292.249   3
   0  -1   1 7012.66 254.676   4
   0   1  -1 7489.67 242.841   5
   0  -1   0 18164.6 287.381   6
   0   1   0 18683.0 338.223   7
   0   1   0 18698.7 319.250   5
   0   1   0 19421.6 255.897   1
   0  -1   0 18622.1 359.937   4
   0  -1  -1 15966.9 353.753   6
   0   1   1 14870.2 282.968   1
   0  -1  -1 14522.0 217.321   7
   0  -1  -1 15993.1 351.437   3
   0  -1  -1 15441.1 270.024   1
   0   1   2 13868.1 509.698   1
   0   1   3 83827.1 1530.22   1
   0  -1  -3 89381.1 942.809   7
   0  -1  -4 179.253 114.182   7
   0   1   4 284.440 185.551   6
   0   1   4 567.134 311.313   1
   0   1   5 253025. 2619.23   6
   0   1   5 286609. 3566.38   1
   0   1   6 170516. 2349.55   6
   0   1   6 199182. 3236.56   1
   0   1   7 804.232 371.804   1
   0   1   7 616.698 208.714   6
   0   1   8 164795. 2754.57   6
   0   1   8 190234. 3712.77   1
   0   1   9 58172.4 1770.05   6
   0   1   9 72861.0 2485.88   1
   0   1  10 51329.9 1956.34  12
   0   1  10 44979.9 2059.61   1
   0   1  10 48911.0 1789.42  10
   0   1  11 87989.5 2633.17  12
   0   1  11 83048.6 2357.29  10
   0   1  12 7213.23 764.402  10
   0   1  12 7861.49 803.391  12
   0  -1 -13 14512.6 1125.66  18
   0   1  13 14117.5 1059.20  12
   0   1  14 1063.31 352.727  12
   0  -1 -14 1024.66 404.399  18
   0  -1 -15 10987.2 732.437  18
   0   1  15 10282.0 704.004  12
   0  -1 -16 668.640 174.038  18
   0   1  16 682.933 155.449  14
   0  -2  16 8803.87 505.437  14
   0   2 -16 9156.28 462.533  18
   0   2 -15 2384.64 388.702  18
   0  -2  14 16557.0 1012.75  12
   0  -2  14 19289.4 1001.75  17
   0   2 -14 19753.3 1099.92  18
   0  -2  13 7361.06 604.280  10
   0  -2  13 6992.76 692.909  17
   0  -2  13 6838.18 763.021  12
   0  -2  12 2843.96 500.609  17
   0  -2  12 2465.00 412.648  10
   0  -2  11 3593.87 583.736  12
   0  -2  11 3880.07 593.556  17
   0  -2  11 3239.33 497.320  10
   0  -2  10 109440. 2902.31  17
   0  -2  10 96924.0 2663.33  12
   0  -2   9 32673.2 1815.31   1
   0   2  -9 34338.0 1694.08   2
   0  -2   8 264179. 4780.93   1
   0  -2   8 226783. 3300.86   5
   0  -2   7 89317.7 1955.55   5
   0  -2   7 109284. 2896.34   1
   0  -2   6 154394. 3096.85   1
   0  -2   6 143379. 2264.40   5
   0  -2   5 541144. 5274.00   1
   0  -2   5 506209. 3879.96   5
   0  -2   4 94.6629 173.242   5
   0  -2   4 147.189 337.125   1
   0  -2   3 329228. 2880.13   7
   0  -2   3 324596. 2520.68   5
   0  -2   2 212540. 2144.11   3
   0  -2   2 208354. 1904.39   4
   0  -2   1 396.097 157.019   4
   0  -2   1 393.291 141.141   1
   0   2  -1 369.761 73.9055   2
   0  -2   1 393.477 189.891   3
   0  -2   0 2367.26 96.7273   2
   0  -2   0 1986.65 274.813   7
   0   2   0 1985.14 161.698   6
   0   2   0 2043.15 146.922   1
   0   2   0 2022.20 102.036   2
   0  -2   0 2235.06 219.093   4
   0  -2   0 1918.07 191.503   3
   0  -2  -1 6181.62 331.783   4
   0  -2  -1 6034.52 319.106   3
   0   2   1 5483.58 173.814   1
   0  -2  -1 5774.86 300.326   7
   0  -2  -1 5807.00 229.413   2
   0   2   1 5718.14 214.595   7
   0  -2  -2 14977.2 508.238   3
   0   2   2 14606.0 459.501   1
   0  -2  -3 20091.9 641.653   3
   0   2   3 20865.5 752.198   1
   0  -2  -4 101984. 1591.28   3
   0   2   4 103972. 1618.83   6
   0   2   5 1727.87 288.467   6
   0  -2  -5 1880.01 286.319   3
   0   2   5 1525.92 334.015   1
   0   2   6 340977. 4108.49   1
   0  -2  -6 336392. 3509.68   3
   0   2   7 29871.3 1305.75   1
   0   2   7 28707.8 1111.95   6
   0   2   8-57.1266 229.919   1
   0   2   8 48.8069 147.414   6
   0   2   9 51430.9 1733.21   6
   0   2   9 58373.2 2177.11   1
   0  -2 -10 23953.5 1186.18  11
   0   2  10 23525.7 1361.12  12
   0   2  10 23513.0 1278.23  10
   0   2  11 15940.3 1087.24  10
   0   2  11 17668.2 1240.15  12
   0  -2 -11 16352.3 986.247  11
   0  -2 -12 189.037 335.515  18
   0   2  12 1029.03 421.794  12
   0  -2 -12 478.532 195.668  11
   0   2  13 28904.4 1464.12  12
   0  -2 -13 28625.3 1447.06  18
   0   2  14 26128.3 1284.97  12
   0  -2 -14 26368.1 1242.95  18
   0  -2 -15 220.375 205.835  18
   0   2  15 316.626 178.319  12
   0  -3  16 24108.9 734.502  14
   0   3 -15 9879.42 631.633  18
   0  -3  15 10421.0 688.727  14
   0  -3  15 9432.32 612.822  17
   0  -3  14 299.313 291.408  17
   0   3 -14 326.953 248.787  18
   0  -3  13 364.378 207.443  12
   0  -3  13 896.494 344.965  17
   0  -3  12 6484.78 731.575  17
   0  -3  12 6172.86 722.349  12
   0  -3  11 8328.83 859.421  17
   0  -3  11 8324.61 814.173  16
   0  -3  11 6873.33 740.641  12
   0  -3  10 16750.8 1196.91  17
   0  -3  10 15869.4 1077.22  12
   0  -3  10 16352.1 1141.50  16
   0  -3   9 10276.7 1058.45   1
   0   3  -9 10565.4 941.348   2
   0   3  -8 51023.9 1886.35   2
   0  -3   8 47837.8 2069.05   1
   0  -3   7 5344.03 703.067   1
   0  -3   7 4790.67 502.164   5
   0   3  -7 5688.38 590.037   2
   0  -3   6 3739.57 549.008   1
   0  -3   6 3425.12 386.136   5
   0  -3   5 2746.13 471.634   1
   0  -3   5 2777.04 366.569   5
   0  -3   4 11983.5 765.261   1
   0  -3   4 11669.4 601.050   5
   0  -3   3 101098. 1571.35   5
   0  -3   3 100635. 1679.77   4
   0  -3   3 105746. 1813.23   1
   0  -3   3 105505. 1944.13   7
   0  -3   2 64007.4 1381.32   3
   0  -3   2 67136.5 1215.32   5
   0  -3   2 63645.4 1180.18   1
   0   3  -2 65602.3 916.812   2
   0  -3   2 63836.6 1244.30   4
   0   3  -1 43936.4 758.816   6
   0  -3   1 44338.0 1066.89   3
   0   3  -1 42473.9 562.818   2
   0  -3   1 44466.0 787.626   1
   0  -3   1 44556.3 999.255   4
   0  -3   0 236297. 2225.88   3
   0   3   0 260513. 1746.82   1
   0  -3   0 233260. 1105.78   2
   0  -3   0 258930. 2636.15   7
   0  -3   0 250836. 2301.87   4
   0   3   0 248873. 1848.25   6
   0   3   1 302837. 2212.31   6
   0  -3  -1 307330. 2614.29   4
   0  -3  -1 292337. 1571.17   2
   0  -3  -1 303862. 2547.46   7
   0  -3  -1 288700. 2455.76   3
   0   3   2 145436. 1714.59   6
   0  -3  -2 137361. 1799.48   3
   0  -3  -2 135800. 1854.65   4
   0   3   2 131645. 1244.48   1
   0  -3  -2 148365. 1523.79   7
   0   3   3 406482. 3157.34   6
   0  -3  -3 400892. 3354.46   4
   0  -3  -3 410484. 3310.19   3
   0   3   4 8599.99 523.815   6
   0  -3  -4 8034.60 520.443   3
   0   3   4 9641.76 580.345   1
   0  -3  -5 119934. 2097.84   3
   0   3   5 116830. 2042.58   6
   0   3   5 123041. 2166.30   1
   0  -3  -6 86694.1 1907.25   3
   0   3   6 85823.2 1963.91   1
   0  -3  -7 48585.2 1518.96   3
   0   3   7 47565.8 1633.21   1
   0   3   8 1738.68 342.512   6
   0   3   9 31547.9 1446.63  10
   0   3   9 27418.1 1310.44   6
   0   3  10 22668.9 1310.39  12
   0  -3 -10 21352.8 1261.79  18
   0  -3 -10 19795.9 1140.15  11
   0   3  10 22022.0 1231.95  10
   0  -3 -10 21348.2 1135.09  15
   0   3  11 22428.6 1302.24  12
   0  -3 -11 21486.3 1159.02  11
   0  -3 -11 20631.0 1330.00  18
   0  -3 -12 75121.4 2363.10  18
   0   3  12 77781.7 2388.09  12
   0  -3 -12 73160.3 2041.58  11
   0  -3 -13 1984.94 346.994  11
   0  -3 -13 2400.03 547.046  18
   0   3  13 2107.06 504.675  12
   0   3  14 46590.3 1569.53  12
   0  -3 -14 47952.1 1523.63  18
   0   3  15 39893.1 1213.36  12
   0  -3 -15 45673.2 1189.86  18
   0   4 -15 10343.9 553.284  18
   0  -4  15 10194.9 601.080  14
   0  -4  15 10474.5 649.509  17
   0  -4  14 21058.8 1082.29  17
   0  -4  14 19668.2 1023.08  14
   0   4 -14 20012.0 952.951  18
   0  -4  13 99459.1 2784.49  28
   0  -4  13 105556. 2677.44  17
   0  -4  13 98949.0 2386.65  16
   0  -4  12-48.8007 195.933  17
   0  -4  12 63.0821 114.328  16
   0  -4  11 205645. 4030.67  16
   0  -4  11 213071. 4223.69  17
   0  -4  10 150823. 3478.92  16
   0  -4  10 151931. 3572.61  17
   0  -4  10 154828. 4077.99   8
   0  -4   9 4204.94 667.791   1
   0  -4   9 4375.81 629.945  17
   0   4  -9 4104.94 649.515   2
   0  -4   8 95542.7 2403.12   5
   0  -4   8 105002. 3104.61   1
   0  -4   7 13362.5 851.984   5
   0  -4   7 14798.0 1141.42   1
   0  -4   6 10452.7 871.788   1
   0   4  -6 11685.7 744.457   2
   0  -4   6 10012.0 689.756   5
   0  -4   5 59940.6 1569.14   5
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   1  -1   1 1171.38 133.708   4
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   1  -1   4 161426. 2811.14   1
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   1   0  13 49036.4 1723.75  10
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   1   1  13 41783.0 1582.50  10
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   1   2   1 133666. 1462.74   6
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   1   2   6 33661.1 1088.71   6
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   1   2  10 48188.3 1909.94  12
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  -1  -3   6 247779. 3157.97   5
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  -1  -3   4 305100. 3213.94   3
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   1   3   6 82063.4 1831.61   6
   1   3   7 32664.6 1249.10   6
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   1   3   9 49740.9 2102.09  26
   1   3   9 48043.9 1879.30  12
   1   3   9 47602.1 1798.88  10
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   1   3  10 19345.1 1205.72  10
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   1   3  11 56646.8 1989.58  10
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   1   3  13 4496.28 561.363  12
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   1   3  14 1999.92 377.929  12
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   1   3  15 6058.77 408.455  12
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  -1  -4   7 7821.95 779.221   1
  -1  -4   6 47976.4 1739.72   1
  -1  -4   6 43319.2 1521.55   7
  -1  -4   5 3911.31 472.289   7
  -1  -4   5 4477.30 587.874   1
  -1  -4   4 17140.0 878.154   7
  -1  -4   4 18395.0 933.465   3
  -1  -4   4 18049.5 891.679   1
  -1  -4   3 19848.3 921.881   7
  -1  -4   3 19459.1 824.095   1
  -1  -4   3 20496.9 924.960   3
  -1  -4   2 12339.7 638.173   4
  -1  -4   2 13112.1 719.628   3
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  -1  -4   2 11858.1 688.293   7
  -1  -4   1 76709.2 1621.71   3
  -1  -4   1 72931.4 1443.54   4
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  -1  -4   1 71493.7 1578.52   7
   1   4  -1 76231.6 1418.57   6
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   1   4   0 1075.92 225.312   6
  -1  -4  -1 139517. 1972.27   4
   1   4   1 143445. 1975.16   6
  -1  -4  -2 230430. 2669.49   7
   1   4   2 229795. 2587.90   6
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  -1  -4  -3 5396.52 418.719   7
   1   4   3 5516.03 442.111   6
  -1  -4  -4 185548. 2758.49   4
  -1  -4  -4 183888. 3062.76   3
   1   4   4 168491. 2511.30   6
  -1  -4  -4 168818. 2200.68   7
  -1  -4  -5 136231. 2588.54   4
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  -1  -4  -6 10326.4 832.991   3
  -1  -4  -6 10610.4 798.508   4
   1   4   6 9449.90 690.137   6
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   1   4   8 25113.8 1444.74  26
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  -1  -4  -8 23549.0 1374.48   3
   1   4   8 26499.8 1390.35  12
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   1   4   8 25231.6 1274.39  10
   1   4   9 63701.3 2066.36  10
  -1  -4  -9 65945.3 2138.19  11
   1   4   9 65222.0 2177.45  12
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   1   4  10 510.419 324.474  12
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  -1  -4 -10 130.838 276.387  11
   1   4  10 271.599 357.930  10
  -1  -4 -10 251.443 176.746  15
  -1  -4 -11 20458.6 1142.86  11
   1   4  11 21749.1 1247.27  12
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   2  -6   5 115651. 3948.81   8
   2  -6   5 110590. 2827.76  16
   2  -6   5 110913. 2859.41  10
   2  -6   6 121306. 4055.72   8
   2  -6   6 129849. 3188.98  16
   2  -6   6 126738. 3089.46  10
   2  -6   6 119363. 3234.93  13
   2  -6   7 12220.7 1255.97   8
   2  -6   7 13563.9 1027.31  17
   2  -6   7 14048.1 1114.57  16
   2  -6   7 13444.3 1017.56  10
   2  -6   7 12610.8 1168.72  13
   2  -6   8 97772.5 3765.00  22
   2  -6   8 93050.1 3367.81   8
   2  -6   8 93799.6 2591.41  17
   2  -6   8 94871.5 2802.70  16
   2  -6   8 91628.9 2673.08  10
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   2  -6   9 10383.6 934.689  16
   2  -6   9 8760.74 865.010  10
   2  -6   9 9337.00 1226.31  22
   2  -6  10 20291.7 1537.29  22
   2  -6  10 19950.2 1154.58  17
   2  -6  10 19581.5 1243.59  16
   2  -6  10 17615.4 1109.95  10
   2  -6  11 2837.64 570.941  22
   2  -6  11 3693.07 501.085  17
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   2  -5  11 98917.9 2510.54  17
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   2  -4  -3 152471. 2805.30   4
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   2  -4  -2 170331. 2791.37   4
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   2  -4   1 29885.3 1061.85   4
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   2  -4   2 178500. 2576.66   4
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   2  -3  -6 25781.2 1367.54   4
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   2  -3  -4 30422.5 1251.88   4
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   2  -2  -3 137358. 2168.07   4
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   2  -1  -2 111143. 1521.71   4
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   2  -1  11 8452.96 883.789  10
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   2  -1  12 35467.5 1518.30  10
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   2   0 -15 4191.96 356.628  30
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   2   0 -14 9494.06 732.732  18
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   2   0 -13 103923. 2560.92  18
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   2   0 -12 8503.35 864.393  18
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   2   0 -11 76040.9 2620.42  18
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   2   0 -10 87470.6 2878.36  18
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   2   0  -9 6126.35 797.066  18
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  -2   0   5 245.910 156.911   7
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  -2   0   4 39.8778 187.527   7
  -2   0   4 21.2075 234.923   1
  -2   0   3 779.358 273.954   1
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   2   0   1 40123.9 737.350   6
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   2   0   2 13112.5 401.767   6
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   2   0   8 106042. 2723.83  12
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   2   0   8 110045. 2849.35  10
   2   0   9 84562.7 3068.37  26
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   2   0   9 78676.1 2372.17  12
   2   0   9 79079.4 2490.94  10
   2   0  10 7725.02 941.041  26
   2   0  10 6490.93 718.696  12
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   2   0  10 6873.23 905.650  10
   2   0  11 42611.5 1921.45  26
   2   0  11 39397.4 1618.34  12
   2   0  11 43501.3 1800.43  10
   2   0  12 15719.7 1040.94  10
   2   0  12 12479.6 866.086  16
   2   0  12 14328.9 944.865  12
   2   0  13 10950.5 782.588  17
   2   0  13 11321.7 804.485  10
   2   0  13 10336.2 702.364  12
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   3  -5 -11 5045.29 521.753  11
   3  -5 -11 4392.47 545.441  18
   3  -5 -11 4581.52 469.678  15
   3  -5 -11 4001.96 469.375  30
   3  -5 -10 1484.06 379.508  30
   3  -5 -10 2108.56 475.586  18
   3  -5 -10 1942.87 446.694  11
   3  -5 -10 1953.89 422.419  15
   3  -5  -9 1245.42 408.919  30
   3  -5  -9 1409.62 462.014  18
   3  -5  -9 1224.65 404.497  11
   3  -5  -9 1483.16 499.154  15
   3  -5  -8 15307.4 1231.50  11
   3  -5  -8 17667.9 1195.40  18
   3  -5  -8 18615.2 1364.68  15
   3  -5  -8 15961.2 1111.36  30
   3  -5  -7 8615.70 937.140  11
   3  -5  -7 14155.3 1091.64  18
   3  -5  -7 9974.88 1045.81  15
   3  -5  -7 12751.0 1063.14  30
   3  -5  -6-44.8168 373.990  18
   3  -5  -6-308.298 302.005  11
   3  -5  -6-182.672 286.109  15
   3  -5  -6-32.0550 335.821  30
   3  -5  -5 28441.9 1586.68  11
   3  -5  -5 31856.9 1644.57  18
   3  -5  -5 31482.8 1478.91  30
   3  -5  -4 20149.8 1250.58  11
   3  -5  -4 20322.9 1270.34  18
   3  -5  -4 20284.7 1150.36  30
   3  -5  -4 19469.5 1324.09  15
   3  -5  -3 3394.56 510.816  11
   3  -5  -3 3566.58 636.687  18
   3  -5  -3 3241.88 557.374  15
   3  -5  -2 47917.2 1665.79  11
   3  -5  -2 50892.7 1933.58  18
   3  -5  -2 46731.1 1712.53  15
   3  -5  -1 1637.17 303.453  11
   3  -5  -1 1234.65 286.508  15
   3  -5   0 4902.74 706.015  18
   3  -5   1 1730.11 529.199  18
   3  -5   1 1023.94 316.832  10
   3  -5   2 40760.9 1735.49  18
   3  -5   2 42175.0 1813.93  10
   3  -5   3 11796.6 970.699  10
   3  -5   4 150349. 4444.66   8
   3  -5   4 154810. 3518.89  10
   3  -5   5 45321.6 2410.94   8
   3  -5   5 46189.4 1982.04  10
   3  -5   6 2652.44 556.971  10
   3  -5   7 119124. 3047.91  16
   3  -5   7 119885. 3099.54  10
  -3   5  -8 8230.26 731.872  19
   3  -5   8 9111.29 802.841  17
   3  -5   8 10040.2 961.865  16
   3  -5   8 9187.82 918.575  10
   3  -5   9 33804.8 1959.95  22
   3  -5   9 36178.5 1422.19  17
   3  -5   9 37982.6 1616.96  16
   3  -5   9 38885.4 1647.37  10
   3  -5  10 51465.2 2027.22  22
   3  -5  10 55259.9 1621.41  17
   3  -5  10 62247.3 1865.83  16
   3  -5  10 61808.0 1885.52  10
   3  -5  11 81.5398 112.632  17
   3  -5  11 140.636 181.416  16
   3  -5  11 223.463 199.367  10
   3  -5  12 8488.05 456.458  17
   3  -5  12 8602.45 475.297  10
   3  -5  12 9616.71 536.086  16
   3  -4 -13 10897.6 447.329  11
   3  -4 -13 12504.1 603.127  18
   3  -4 -13 12483.0 587.810  30
   3  -4 -12 117.423 184.723  30
   3  -4 -12 317.219 272.820  18
   3  -4 -12 166.030 177.227  11
   3  -4 -12 264.629 104.214  15
   3  -4 -11 7013.05 656.843  11
   3  -4 -11 6469.66 671.251  18
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   3  -4 -10 3891.42 671.674  30
   3  -4 -10 3807.60 572.111  11
   3  -4 -10 2884.26 646.065  18
   3  -4 -10 3258.47 580.274  15
   3  -4  -9 27271.3 1580.26  11
   3  -4  -9 25959.7 1509.16  18
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   3  -4  -9 24854.8 1469.04  30
   3  -4  -8 8244.18 961.862  11
   3  -4  -8 10514.3 1017.18  18
   3  -4  -8 11418.0 1044.47  15
   3  -4  -8 9799.27 1006.87  30
   3  -4  -7 80949.3 2650.10  18
   3  -4  -7 78440.6 2638.01  30
   3  -4  -6 29867.5 1707.53  11
   3  -4  -6 35032.5 1718.48  18
   3  -4  -6 27686.2 1703.65  15
   3  -4  -6 36115.5 1713.16  30
   3  -4  -5 8831.61 893.640  30
   3  -4  -5 7793.72 891.478  11
   3  -4  -5 9478.12 860.344  18
   3  -4  -5 8078.81 918.090  15
   3  -4  -4 170635. 3300.75  30
   3  -4  -4 172680. 3487.74  11
   3  -4  -4 175851. 3513.51  18
   3  -4  -4 173214. 3628.89  15
   3  -4  -3 34328.6 1450.47  11
   3  -4  -3 34277.5 1537.06  18
   3  -4  -3 33997.7 1499.77  15
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   3  -4   2 103.586 258.162  18
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   3  -4   3 22075.8 1330.06  10
   3  -4   4 23891.8 1746.68   8
   3  -4   4 21580.3 1316.38  10
   3  -4   5 20617.2 1334.85  10
   3  -4   6 2302.64 543.579  10
  -3   4  -7 1172.57 404.024  19
   3  -4   7 924.248 348.520  10
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   3  -4   8 1249.76 478.246  10
   3  -4   9 423.857 329.988  22
  -3   4  -9 4.36369 209.146  19
   3  -4   9-324.357 169.995  17
   3  -4   9 256.158 388.979  16
   3  -4   9-303.080 328.966  10
   3  -4  10 1804.69 459.125  22
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   3  -4  10 1834.95 377.980  17
   3  -4  10 2146.39 461.454  16
   3  -4  10 1648.17 438.311  10
   3  -4  11 192.679 174.403  17
   3  -4  11 423.580 256.907  16
   3  -4  11 164.461 195.676  10
   3  -4  12 7097.74 503.115  17
   3  -4  12 6877.73 496.999  10
   3  -4  12 7294.07 540.964  16
   3  -3 -13 13916.2 726.234  30
   3  -3 -13 14161.4 712.669  18
   3  -3 -12 18550.6 858.484  11
   3  -3 -12 18121.1 987.115  18
   3  -3 -12 19902.7 1067.54  30
   3  -3 -11 5056.20 707.935  30
   3  -3 -11 5647.44 635.894  11
   3  -3 -11 5191.92 722.462  18
   3  -3 -11 5154.96 520.816  15
   3  -3 -10 41414.6 1764.26  11
   3  -3 -10 36833.8 1774.26  18
   3  -3 -10 40686.7 1620.83  15
   3  -3  -9 12700.5 1191.32  30
   3  -3  -9 16028.7 1252.39  11
   3  -3  -9 15206.0 1226.07  18
   3  -3  -9 17652.3 1168.74  15
   3  -3  -8 676.843 575.444  30
   3  -3  -8 1251.72 474.359  18
   3  -3  -8 821.152 432.241  11
   3  -3  -8 1444.96 439.264  15
   3  -3  -7 75875.2 2610.95  18
   3  -3  -7 75745.1 2565.22  15
   3  -3  -7 70191.7 2605.42  30
   3  -3  -6 4843.60 650.916  11
   3  -3  -6 4937.84 680.041  18
   3  -3  -6 4696.14 664.967  15
   3  -3  -6 4977.12 746.970  30
   3  -3  -5 4679.43 653.590  11
   3  -3  -5 4841.86 629.360  18
   3  -3  -5 4560.58 689.533  15
   3  -3  -5 4708.94 617.871  30
  -3   3   4 1071.99 292.819   1
  -3   3   3 50190.0 1898.28   1
  -3   3   2 6167.67 836.286   2
  -3   3   1 137626. 3468.94   2
  -3   3   0 39224.3 1861.11   2
  -3   3  -1 83759.9 2710.04   2
  -3   3  -2 163776. 3841.58   2
   3  -3   3 940.576 351.532   5
  -3   3  -3 772.828 380.915   2
   3  -3   4 82905.5 2497.16  10
   3  -3   5 48024.5 1968.05  10
  -3   3  -6 7100.32 780.732  19
   3  -3   6 7801.21 841.628  10
  -3   3  -7 30480.6 1590.59  19
   3  -3   7 34633.7 1732.32  10
   3  -3   8 2359.91 680.163  26
  -3   3  -8 2803.14 535.701  19
   3  -3   8 3418.12 587.871  10
   3  -3   9 5068.84 781.136  26
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   3  -3   9 5378.51 720.320  10
  -3   3 -10 12917.2 888.372  19
   3  -3  10 15385.1 1055.06  10
   3  -3  10 15930.0 1094.84  16
   3  -3  11 8489.21 672.923  17
   3  -3  11 8952.97 744.306  10
   3  -3  11 8439.66 761.791  16
   3  -3  12 222.367 192.069  17
   3  -3  12 344.954 192.803  16
   3  -3  12 441.687 203.186  10
   3  -3  13 14497.2 592.236  17
   3  -3  13 15359.3 577.087  10
   3  -3  13 14155.9 566.494  16
  -3   2  14 11437.7 522.349   9
   3  -2 -14 20160.5 688.267  30
   3  -2 -13 213.034 236.333  30
   3  -2 -13 251.943 179.977  18
   3  -2 -12 71590.0 1647.77  11
   3  -2 -12 72071.2 2041.52  18
   3  -2 -12 76007.6 2197.49  30
   3  -2 -11 28426.7 1284.89  11
   3  -2 -11 30133.4 1548.01  18
   3  -2 -11 26924.9 1130.65  15
   3  -2 -11 30464.6 1610.51  30
   3  -2 -10 8422.91 789.742  11
   3  -2 -10 7350.14 898.182  30
   3  -2 -10 6624.86 851.437  18
   3  -2 -10 8024.51 701.565  15
   3  -2  -9 24790.3 1705.49  30
   3  -2  -9 46208.8 1927.31  11
   3  -2  -9 32958.3 1843.93  18
   3  -2  -9 47028.1 1823.50  15
   3  -2  -8 397.029 385.291  30
   3  -2  -8 792.555 432.483  18
   3  -2  -8 1547.53 403.752  11
   3  -2  -8 1327.55 395.272  15
   3  -2  -7 7605.17 840.500  11
   3  -2  -7 6012.68 787.402  18
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   3  -2  -7 6571.74 887.959  30
   3  -2  -6 12429.8 980.908  11
   3  -2  -6 11935.9 1028.94  18
   3  -2  -6 11084.4 933.511  15
   3  -2  -6 10985.2 977.616  30
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  -3   2   4 19707.6 1234.27   1
  -3   2   3 1757.57 392.522   1
  -3   2   2 3557.46 570.309   2
  -3   2   1 16964.3 1179.87   2
  -3   2   0 1513.62 361.181   2
  -3   2  -1 265.791 280.800   2
   3  -2   2 18481.6 1060.89   5
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   3  -2   3 252.261 176.739   5
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   3  -2   4 8441.88 827.265   5
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   3  -2   5 25516.4 1409.62  10
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   3  -2   6 1573.87 504.772  10
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   3  -2   7 74599.3 2508.66  10
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   3  -2   8 17250.7 1586.15  26
   3  -2   8 21573.3 1383.56  10
   3  -2   9 29804.1 1791.09  26
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   3  -2   9 31240.7 1606.09  10
   3  -2  10 77905.7 2446.23  26
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   3  -2  10 79337.7 2387.42  10
   3  -2  11 2023.07 461.600  16
   3  -2  11 2155.11 465.624  10
   3  -2  12 21033.9 978.425  17
   3  -2  12 19879.5 927.761  10
   3  -2  13 4571.56 378.411  17
   3  -2  13 4767.35 372.041  10
   3  -2  13 4069.48 334.198  16
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   3  -1 -14 1733.30 253.524  30
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   3  -1 -13 15113.2 782.502  18
   3  -1 -13 16386.5 878.187  30
   3  -1 -12 11949.6 940.298  30
   3  -1 -12 10744.1 865.406  18
   3  -1 -11 1690.68 483.866  18
   3  -1 -11 2491.28 638.321  30
   3  -1 -11 2355.79 339.471  11
   3  -1 -10 1065.84 388.089  30
   3  -1 -10 90.3511 115.265  18
   3  -1 -10 846.495 268.740  11
   3  -1 -10 1321.51 298.617  15
   3  -1  -9 41253.0 1732.46  11
   3  -1  -9 22876.2 1573.41  18
   3  -1  -9 42667.3 1656.57  15
   3  -1  -9 26804.5 1723.43  30
   3  -1  -8 20070.7 1491.57  30
   3  -1  -8 23872.4 1312.92  11
   3  -1  -8 16590.7 1312.77  18
   3  -1  -8 25751.9 1341.63  15
   3  -1  -7 48444.0 1876.96  11
   3  -1  -7 51415.5 1870.54  15
   3  -1  -7 47433.4 2071.37  30
   3  -1  -6 167717. 3311.63  11
   3  -1  -6 169908. 3617.51  30
   3  -1  -6 166025. 3280.69  15
  -3   1   5 4445.11 641.893   1
  -3   1   4 136388. 3089.89   1
  -3   1   3 172790. 3361.46   1
  -3   1   2 6603.21 775.906   2
  -3   1   1 268564. 4542.24   2
  -3   1   0 9991.84 898.638   2
  -3   1  -1 7024.49 738.577   2
  -3   1  -2 24608.3 1413.51   2
  -3   1  -3 26897.5 1586.15   2
  -3   1  -4 364.719 319.693   2
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   3  -1   5 39092.7 1722.75  10
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   3  -1   6 23494.4 1382.40  10
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   3  -1   7 5095.93 730.050  10
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   3  -1   8 37218.8 1797.71  10
   3  -1   9 6508.35 955.928  26
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   3  -1   9 6029.27 790.783  10
   3  -1  10 5272.89 797.511  26
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   3  -1  10 4567.29 658.566  10
   3  -1  11 21690.0 1161.87  26
   3  -1  11 22157.0 1146.52  10
   3  -1  12 5767.44 540.850  17
   3  -1  12 6531.39 570.843  10
   3  -1  12 5091.37 501.187  16
   3  -1  13 308.559 165.783  17
   3  -1  13 221.966 102.421  16
   3  -1  13 270.046 154.871  10
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   3   0 -14 17141.3 651.109  30
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   3   0 -13 4816.18 512.006  30
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   3   0 -12 490.651 237.560  30
   3   0 -12 158.719 139.161  18
   3   0 -11 1412.55 377.782  30
   3   0 -11 571.683 232.496  18
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   3   0 -10 11715.0 1020.66  18
  -3   0  10 14697.5 1311.89  14
   3   0 -10 12876.7 1144.25  30
   3   0  -9 714.587 297.267  30
   3   0  -9 943.281 363.282  18
   3   0  -9 528.243 258.699  11
  -3   0   9 854.762 692.466  14
   3   0  -8 2608.39 536.863  30
   3   0  -8 3619.30 476.262  11
   3   0  -8 2432.35 459.384  18
   3   0  -8 3734.09 487.053  15
  -3   0   8 3971.45 646.123  14
   3   0  -7 34169.9 1459.49  11
   3   0  -7 32886.6 1466.18  15
  -3   0   7 33072.9 1759.30  14
   3   0  -7 31810.3 1639.30  30
   3   0  -6 20913.4 1232.92  30
  -3   0   5 336.707 212.719   1
  -3   0   4 1718.81 335.898   7
  -3   0   4 1825.54 368.318   1
  -3   0   3 3245.24 473.577   1
  -3   0   2 2245.89 436.142   1
  -3   0   2 2145.25 464.770   2
  -3   0   1 22900.5 1316.39   2
  -3   0   0 50706.5 1941.35   2
  -3   0  -1 25854.7 1188.57   3
  -3   0  -1 23730.3 1353.06   2
  -3   0  -2 188292. 3871.73   2
  -3   0  -3 3247.23 548.427   2
  -3   0  -4 122436. 3508.93   2
   3   0   5 107791. 2744.22  10
  -3   0  -5 102258. 2894.36  14
   3   0   6 4246.48 599.484  12
  -3   0  -6 3833.68 636.932  19
   3   0   6 4437.35 619.794  10
   3   0   7 69892.1 2288.53  12
  -3   0  -7 76225.4 2566.36  19
   3   0   7 73798.8 2421.36  10
   3   0   8 2955.84 775.747  26
   3   0   8 4532.16 584.696  12
  -3   0  -8 4391.82 690.983  19
   3   0   8 3687.57 714.769  10
   3   0   9 14853.3 1399.53  26
   3   0   9 14624.2 1003.92  12
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   3   0   9 15465.9 1119.03  10
   3   0  10 9618.68 1049.82  26
   3   0  10 8169.08 714.542  12
  -3   0 -10 9880.71 876.125  19
   3   0  10 9529.76 822.549  10
   3   0  11 30969.5 1464.62  26
   3   0  11 30897.9 1318.56  10
   3   0  12 10694.9 571.737  12
   3   0  12 10673.0 656.647  16
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   3   0  13 6768.73 443.809  17
   3   0  13 7499.18 460.992  10
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   3   1 -13 549.431 227.527  30
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  -3  -1  12 34072.1 1462.33   9
  -3  -1  12 34939.1 1622.55  14
   3   1 -11 112576. 2804.75  30
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   3   1 -10 2144.64 518.621  30
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  -3  -1   9 60892.2 2667.84  14
   3   1  -9 71745.3 2452.07  30
   3   1  -8 65529.0 2291.56  30
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   3   1  -7 24497.0 1364.90  30
   3   1  -6 66950.5 2100.70  30
  -3  -1   5 403.268 239.566   7
  -3  -1   5 1048.27 277.734   1
  -3  -1   4 9638.15 798.851   1
  -3  -1   4 9510.34 831.434   7
  -3  -1   3 404.361 233.010   7
  -3  -1   3 648.045 283.946   1
  -3  -1   2 6852.13 787.135   2
  -3  -1   2 7628.98 706.755   1
  -3  -1   1 20596.9 1225.57   2
  -3  -1   0 47179.5 1829.14   2
  -3  -1  -1 11803.1 927.380   2
  -3  -1  -1 12823.9 839.675   3
  -3  -1  -2 18800.8 1200.14   2
  -3  -1  -2 19692.9 1143.70   3
  -3  -1  -3 43286.7 1928.24   2
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   3   1   6 15181.3 1108.00  12
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   3   1   6 15848.6 1087.40  10
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   3   1   7 2127.20 513.360  12
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   3   1   7 2977.10 540.876  10
   3   1   8 18108.1 1169.46  12
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   3   1   8 15546.9 1127.95  10
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   3   1  11 29273.9 1220.26  10
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   3   1  12 6335.28 510.986  10
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   3   2   6 52412.1 2053.73  12
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   3   3   7 45851.0 2494.19  26
   3   3   7 58910.8 2200.00  12
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   3   3   8 14900.5 1452.40  26
   3   3   8 15963.1 1089.92  12
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   3   3   8 15032.5 940.196  10
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   3   3   9 584.542 345.417  26
   3   3   9 573.483 297.715  12
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   4  -6   7 475.831 280.413  10
   4  -6   8 528.525 341.560  22
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   4  -5  -9 16593.9 909.820  11
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   4  -5  -2 43690.7 1623.08  30
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   4  -2  -5 46402.2 1920.11  11
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   4  -1  10 358.397 232.231  16
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   4   0 -12 352.701 170.602  30
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   4   0 -11 4062.39 468.770  29
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   4   0  -4 51953.3 2200.06  29
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   4   0  -1 12591.6 1014.35  30
   4   0   0 45573.6 1933.19  29
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   4   0   0 48058.7 1877.87  30
   4   0   1 73506.0 2427.43  29
   4   0   1 76773.6 2238.89  11
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   4   0   4 4687.07 599.599  12
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   4   0   5 21514.0 1206.81  12
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   4   0   6 31.0000 113.786  12
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   4   0   6 376.530 171.250  10
   4   0   7 25462.3 1162.68  12
   4   0   7 24795.5 1226.11  10
   4   0   8 5123.85 814.650  26
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   4   0  10 11624.6 564.735  10
   4   0  11-94.4659 49.7151  17
   4   0  11 27.1244 52.0274  16
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   4   1 -12 11909.5 611.838  29
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   4   1 -11 2672.13 376.934  29
   4   1 -11 2726.27 411.467  30
   4   1 -10 2701.47 448.799  30
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   4   1  -9 627.265 287.023  30
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   4   1  -8 404.339 384.960  30
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   4   1  -7 6472.05 699.019  30
   4   1  -7 6479.16 608.936  11
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   4   1  -5 7620.53 834.511  30
   4   1  -4 19830.3 1193.72  30
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  -4  -9   6 10493.9 512.952  25
  -4  -9   5 18912.5 791.121  25
  -4  -9   5 17608.0 768.913  14
  -4  -9   4 26744.8 1017.78  25
  -4  -9   4 23160.5 958.815  14
  -4  -9   3 18418.3 876.831  25
  -4  -9   3 15765.2 832.831  14
  -4  -9   2 1877.36 353.859  25
  -4  -9   2 1380.20 320.722  14
  -4  -9   1 7004.18 557.855  25
  -4  -9   1 6423.21 550.339  14
  -4  -9   0 5706.19 531.134  25
  -4  -9   0 5165.43 522.338  14
  -4  -9  -1-17.9453 112.642  25
  -4  -9  -1 200.561 160.677  14
  -4  -9  -2 1861.95 285.070  25
  -4  -9  -3 443.099 146.861  25
  -4 -10   2 4377.94 342.379  25
  -4 -10   1 5556.73 369.570  25
   5  -7  -2 107.310 109.209   8
   5  -7  -1 10157.8 733.870   8
  -5   7   0 10895.0 608.371  19
  -5   7  -1 7714.20 496.522  19
   5  -6  -5 99.2594 127.533   8
   5  -6  -4 3643.91 304.816  11
   5  -6  -4 3262.14 496.789   8
   5  -6  -3-68.0220 208.630   8
   5  -6  -3 217.017 98.6989  11
   5  -6  -2 5477.26 640.473   8
   5  -6  -2 5430.15 359.968  11
   5  -6  -1 5534.75 716.656   8
   5  -6  -1 4479.75 453.038  10
   5  -6   0 230.419 280.207   8
   5  -6   0-12.4219 42.4342  10
   5  -6   1 1351.52 275.868   8
  -5   6  -1 2542.98 376.025  19
   5  -6   1 2077.25 351.155  10
  -5   6  -2-333.658 273.024  19
   5  -6   2 225.016 109.699  10
  -5   6  -3 2324.52 349.813  19
   5  -6   3 2123.06 278.696  10
   5  -6   4 98.7906 180.051  22
  -5   6  -4 339.468 119.148  19
   5  -5  -6 23001.5 848.708  11
   5  -5  -5 1546.83 291.980  11
   5  -5  -4 31080.8 1123.06  11
   5  -5  -3 25505.1 1015.98  11
   5  -5  -2 115.059 174.053  11
   5  -5  -1 11278.9 1034.18   8
   5  -5  -1 9804.89 764.685  10
   5  -5   0 3544.34 606.482   8
   5  -5   0 3945.10 533.314  10
   5  -5   1 3501.02 523.688   8
   5  -5   1 5623.21 559.147  10
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   5  -5   2 698.755 221.841  10
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   5  -5   3 0.50530 76.8615  10
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   5  -5   4 358.889 132.288  10
   5  -5   5 1887.30 340.700  22
  -5   5  -5 2523.45 320.409  19
   5  -4  -7 7408.29 510.771  11
   5  -4  -6 18.3384 137.195  11
   5  -4  -6 183.197 155.378  30
   5  -4  -5 5118.72 534.483  11
   5  -4  -4 5964.55 606.751  11
   5  -4  -3 1930.78 374.530  11
   5  -4  -2 3282.37 442.073  11
   5  -4  -1 10337.8 708.827  11
   5  -4   0 11491.3 976.278   8
   5  -4   0 16785.1 832.718  11
   5  -4   1 51.3764 311.495   8
  -5   4  -1-464.692 286.817  19
   5  -4   1 180.271 151.220  10
  -5   4  -2 50025.8 1677.96  19
   5  -4   2 39693.9 1359.21  10
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   5  -4   3 7017.77 569.336  10
  -5   4  -4 15704.6 864.225  19
   5  -4   4 11148.7 655.589  10
  -5   4  -5 24983.8 975.292  19
   5  -4   5 17275.3 699.330  10
   5  -4   6 374.195 148.531  22
  -5   4  -6 1346.38 213.584  19
   5  -3  -8 13982.6 637.603  11
   5  -3  -8 14017.6 689.665  30
   5  -3  -7 621.525 215.743  11
   5  -3  -7 405.921 202.185  30
   5  -3  -6 6923.42 675.871  30
   5  -3  -6 4236.91 542.822  11
   5  -3  -5 5948.73 546.483  29
   5  -3  -5 4466.93 599.419  11
   5  -3  -5 5862.83 644.548  30
   5  -3  -4 1308.23 314.303  29
   5  -3  -4 969.175 251.007  11
   5  -3  -4 1425.59 433.261  30
   5  -3  -3 1498.73 302.316  29
   5  -3  -3 1301.81 337.720  11
   5  -3  -2-332.919 317.484  29
   5  -3  -2-59.3124 210.278  11
   5  -3  -1 1725.47 362.097  11
   5  -3   0 4530.21 485.873  11
  -5   3  -1 2945.65 515.884  19
  -5   3  -2 5659.40 641.002  19
  -5   3  -3 796.898 373.370  19
  -5   3  -4 99.4008 295.275  19
   5  -3   5 18.9152 82.4753  26
  -5   3  -5-117.424 241.679  19
  -5   3  -6 5.56980 177.657  19
   5  -2  -9 1694.40 257.671  30
   5  -2  -8 7337.75 479.017  11
   5  -2  -8 6231.22 540.086  30
   5  -2  -7 1918.91 322.187  29
   5  -2  -7 2225.05 411.845  11
   5  -2  -7 985.301 361.839  30
   5  -2  -6 9508.26 672.396  29
   5  -2  -6 8139.05 729.235  11
   5  -2  -5 10558.4 818.103  29
   5  -2  -5 10626.7 869.738  11
   5  -2  -5 11281.4 969.638  30
   5  -2  -4 17756.6 1115.43  29
   5  -2  -4 17080.2 1074.07  11
   5  -2  -4 19439.0 1195.82  30
   5  -2  -3 59563.9 2040.80  29
   5  -2  -3 57440.2 1887.79  11
   5  -2  -2 970.579 411.088  29
   5  -2  -2 974.805 367.467  11
   5  -2  -1 35732.6 1655.20  29
   5  -2  -1 30573.5 1326.81  11
   5  -2   0 19354.8 1017.29  11
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  -5   2  -4 8438.78 753.141  19
   5  -2   5 300.918 196.309  26
  -5   2  -5-3.14692 215.774  19
   5  -2   6 736.336 238.903  26
  -5   2  -6 628.403 223.508  19
   5  -2   6 735.035 140.830  16
  -5   2  -7 7442.69 467.630  19
   5  -1  -9 353.388 175.980  30
   5  -1  -8 1076.17 220.126  29
   5  -1  -8 1168.28 247.545  11
   5  -1  -8 1356.93 335.740  30
   5  -1  -7 379.895 155.938  29
   5  -1  -7 445.504 170.188  11
   5  -1  -7 247.869 372.991  30
   5  -1  -6 4243.87 576.594  29
   5  -1  -6 4298.26 525.280  11
   5  -1  -6 4343.16 613.405  30
   5  -1  -5 1902.61 404.838  29
   5  -1  -5 1391.55 375.979  11
   5  -1  -5 2005.52 524.983  30
   5  -1  -4 548.921 397.703  29
   5  -1  -4 804.086 241.350  11
   5  -1  -4 746.912 359.862  30
   5  -1  -3 8713.76 947.438  29
   5  -1  -3 8454.11 739.179  11
   5  -1  -2 978.975 477.779  29
   5  -1  -2 763.574 326.443  11
   5  -1  -1 2171.30 566.902  29
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   5  -1  -1 2264.97 451.959  11
   5  -1   0 571.904 453.565  29
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   5  -1   0 732.265 310.951  11
  -5   1  -1-84.8119 248.606  19
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   5  -1   6 4421.98 569.029  26
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   5  -1   7 13302.7 672.799  26
   5   0  -9 24010.9 855.862  30
   5   0  -8 37071.6 1291.58  29
   5   0  -8 35106.0 1305.67  30
   5   0  -7 1577.59 393.927  29
   5   0  -7 1392.09 280.303  11
   5   0  -7 1692.66 450.164  30
   5   0  -6 44311.8 1794.20  29
   5   0  -6 46681.4 1475.45  11
   5   0  -6 49881.9 1791.67  30
   5   0  -5 821.814 455.089  29
   5   0  -5 599.361 275.398  11
   5   0  -5 790.644 371.161  30
   5   0  -4 352.372 389.531  29
   5   0  -4 179.479 284.495  11
   5   0  -4 712.873 389.466  30
   5   0  -3 38019.8 1769.34  29
   5   0  -3 35729.7 1448.47  11
   5   0  -2 14666.3 1124.14  29
   5   0  -2 13410.5 947.904  11
   5   0  -1 1443.67 562.436  29
   5   0  -1 1573.43 453.064  11
   5   0   0 1156.85 576.131  29
   5   0   1 16764.2 1239.87  29
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   5   0   6 10291.7 823.725  26
  -5   0  -6 12432.4 716.507  19
   5   0   7 214.304 142.515  26
   5   1  -9 553.509 241.249  29
   5   1  -8 1623.94 317.505  29
   5   1  -8 1542.37 261.480  30
   5   1  -7 172.001 287.432  29
   5   1  -7 141.526 229.678  30
   5   1  -6 742.687 403.140  29
   5   1  -6 895.820 219.694  11
   5   1  -6 954.548 332.716  30
   5   1  -5 3808.05 712.518  29
   5   1  -5 3550.58 463.355  11
   5   1  -4 3693.76 598.083  29
   5   1  -4 3819.34 466.829  11
   5   1  -3 37060.9 1750.36  29
   5   1  -3 36153.8 1421.70  11
   5   1  -2 9485.52 1006.21  29
   5   1  -2 10434.9 787.658  11
   5   1  -1 24858.1 1420.17  29
   5   1   0 43921.1 1799.85  29
   5   1   1 398.819 365.731  29
   5   1   1 402.241 206.524  12
   5   1   2 57910.5 1696.04  12
  -5  -1  -2 52643.0 1682.99  19
   5   1   3 9014.61 658.564  12
  -5  -1  -3 8372.09 693.664  19
   5   1   4 11737.8 678.071  12
  -5  -1  -4 12350.6 822.934  19
   5   1   5 3151.60 587.591  26
  -5  -1  -5 4427.38 457.172  19
   5   1   6 3506.57 554.371  26
   5   1   7 8847.36 566.952  26
   5   2  -9 6048.66 488.430  29
   5   2  -8 1446.60 343.056  29
   5   2  -7 2859.56 548.949  29
   5   2  -6 99.9598 331.408  29
   5   2  -5 3213.32 658.466  29
   5   2  -4 8486.56 934.361  29
  -5  -2   4 8514.98 783.325  14
   5   2  -3 11048.1 966.643  29
  -5  -2   3 10823.5 895.197  14
   5   2  -2 12794.2 980.246  29
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   5   2  -1 760.926 375.926  29
  -5  -2   1 88.6025 235.490  14
   5   2   0 1268.69 411.706  29
  -5  -2   0 795.122 275.896  14
   5   2   1 1782.86 472.869  29
   5   2   1 1291.22 302.355  12
  -5  -2  -1 1013.98 310.670  14
   5   2   2 6483.55 595.127  12
  -5  -2  -2 6591.05 655.665  14
   5   2   3-6.22005 33.0246  12
   5   2   4 447.976 169.188  12
   5   2   5 7456.06 826.831  26
  -5  -2  -5 7927.76 639.617  15
   5   2   6 1437.97 343.100  26
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   5   3  -8 34492.7 1283.35  29
   5   3  -7 1528.43 455.885  29
  -5  -3   7 1782.89 302.828  14
   5   3  -6 46275.1 1771.53  29
  -5  -3   6 39085.0 1587.64  14
   5   3  -5 33398.8 1539.93  29
  -5  -3   5 29954.8 1481.16  14
   5   3  -4 4550.82 620.789  29
  -5  -3   4 3896.23 599.802  14
   5   3  -3 29578.5 1403.97  29
  -5  -3   3 28295.3 1436.67  14
   5   3  -2 982.503 406.481  29
  -5  -3   2 1215.11 230.293  25
   5   3  -1 16566.8 1053.32  29
  -5  -3   1 15754.2 1070.50  14
   5   3   0 5641.66 597.893  29
  -5  -3   0 4531.42 595.986  14
   5   3   1 6443.65 614.659  12
  -5  -3  -1 7298.28 739.892  14
   5   3   2 173.885 227.460  12
  -5  -3  -2 471.773 208.612  14
   5   3   3 14815.1 829.101  12
   5   3   4 18495.3 1187.77  26
   5   3   4 25161.1 987.432  12
   5   3   5 2986.23 505.823  26
   5   3   5 2677.87 296.244  12
  -5  -3  -5 2333.36 404.979  15
   5   3   6 26281.5 919.684  26
  -5  -3  -6 27941.0 881.721  11
   5   4  -8 3401.94 355.550  29
   5   4  -7 6808.28 550.153  29
  -5  -4   7 6422.83 596.825  14
   5   4  -6 2101.41 420.397  29
  -5  -4   6 2049.54 410.855  14
   5   4  -5 1099.16 351.131  29
  -5  -4   5 854.146 409.090  14
   5   4  -4 3273.82 511.624  29
  -5  -4   4 3455.98 532.855  14
   5   4  -3 1574.23 404.301  29
  -5  -4   3 1305.26 257.387  25
  -5  -4   3 1086.83 477.962  14
   5   4  -2 1559.78 339.558  29
  -5  -4   2 1285.60 250.282  25
  -5  -4   2 854.438 385.243  14
   5   4  -1 1542.91 371.551  29
  -5  -4   1 1101.56 248.570  25
  -5  -4   1 1331.94 405.099  14
  -5  -4   0 9229.47 814.598  14
   5   4   1 2151.36 386.859  12
  -5  -4  -1 2458.94 458.368  14
   5   4   2 5640.58 542.104  12
  -5  -4  -2 6009.49 592.731  14
   5   4   3 9636.64 794.097  26
   5   4   3 14046.0 785.636  12
   5   4   4 1830.95 278.554  26
   5   4   4 2087.26 304.220  12
  -5  -4  -4 1780.55 371.700  15
   5   4   5 8717.85 481.322  12
  -5  -4  -5 10130.6 563.619  11
  -5  -4  -5 8723.29 539.925  15
  -5  -5   7 382.991 127.176  25
   5   5  -6 7743.47 526.317  29
  -5  -5   6 7976.16 552.021  25
  -5  -5   6 7888.39 644.419  14
   5   5  -5 1552.24 263.665  29
  -5  -5   5 1708.45 288.873  25
  -5  -5   5 1574.05 303.009  14
   5   5  -4 19764.6 849.678  29
  -5  -5   4 19434.6 907.103  25
  -5  -5   4 20490.9 1159.87  14
   5   5  -3 288.583 243.423  29
  -5  -5   3-201.927 128.797  25
   5   5  -2 27477.4 999.172  29
  -5  -5   2 26448.0 1014.94  25
  -5  -5   1 11079.5 629.232  25
  -5  -5   1 12564.3 903.922  14
   5   5   0 19351.4 960.026  12
  -5  -5   0 19490.6 1085.53  14
   5   5   1 42023.3 1370.09  12
  -5  -5  -1 41000.6 1486.25  14
   5   5   2 554.947 244.033  12
  -5  -5  -2 747.533 302.976  15
  -5  -5  -2 231.289 274.659  14
   5   5   3 8768.82 577.929  12
  -5  -5  -3 8019.41 522.128  11
  -5  -5  -3 7769.56 617.448  15
   5   5   4 5155.25 388.386  12
  -5  -5  -4 4171.32 330.372  11
  -5  -5  -4 4677.87 409.877  15
  -5  -6   5 15158.6 681.113  25
  -5  -6   5 16643.1 839.576  14
  -5  -6   4 168.565 182.436  25
  -5  -6   4 368.844 202.418  14
  -5  -6   3 22972.2 874.777  25
  -5  -6   3 25053.4 1131.13  14
  -5  -6   2 11959.8 622.062  25
   5   6  -2 12465.4 713.563  12
  -5  -6   2 13237.8 851.602  14
  -5  -6   1 8862.28 506.675  25
   5   6  -1 11643.2 701.966  12
  -5  -6   1 8275.46 590.655  15
  -5  -6   1 12142.2 820.602  14
   5   6   0 3829.94 423.174  12
  -5  -6   0 2871.25 368.702  15
  -5  -6   0 3858.81 502.306  14
   5   6   1 943.825 213.257  12
  -5  -6  -1 564.926 174.136  15
  -5  -6  -1 970.997 273.513  14
   5   6   2 11277.3 600.741  12
  -5  -6  -2 9327.15 577.545  15
   5   6   3 4410.24 325.785  12
  -5  -7   3 303.468 184.951  14
  -5  -7   2 7394.27 521.022  14
  -5  -7   1 52.9531 143.511  14
  -5  -7   0 213.082 185.624  14
   0   0   0    0.00    0.00   0
TITL exp_3060 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184   4.637402  11.009535  13.026164  93.4197  94.0652  90.3171
ZERR    3.00   0.000243   0.000565   0.000681   0.0042   0.0043   0.0042
LATT  1
SFAC C H N O
UNIT 33.00 30.00 3.00 3.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              72375
_shelx_res_file
;
TITL structure_I
    exp_3060.res
    created by SHELXL-2018/3 at 20:31:34 on 08-Nov-2022
CELL 1.54184 4.6374 11.0096 13.0262 93.42 94.065 90.317
ZERR 1 0.0002 0.0006 0.0007 0.004 0.004 0.004
LATT 1
SFAC C H Br N O
UNIT 24 14 6 6 2
L.S. 10
PLAN  5
HTAB O11 N32
CONF
BOND
BOND $H
fmap 2
acta
MERG 2
OMIT 0 137
REM <olex2.extras>
REM <HklSrc "%.\\exp_3060.hkl">
REM </olex2.extras>
WGHT    0.054900    0.199800
EXTI    0.000631
FVAR       4.91878
BR16  3    0.729053    0.512640    0.197247    11.00000    0.02845    0.01452 =
         0.01897    0.00078    0.00083   -0.00484
BR12  3   -0.020384    0.108062    0.225477    11.00000    0.02087    0.01678 =
         0.01952    0.00268    0.00226   -0.00331
BR14  3    0.565577    0.157374   -0.134582    11.00000    0.04179    0.01917 =
         0.01385    0.00047    0.00553   -0.00179
C15   1    0.603227    0.327951    0.039313    11.00000    0.02411    0.01984 =
         0.01847    0.00665    0.00136    0.00054
AFIX  43
H15   2    0.725097    0.372361    0.001590    11.00000   -1.20000
AFIX   0
C16   1    0.546098    0.367036    0.138341    11.00000    0.02334    0.01399 =
         0.01457    0.00241   -0.00314   -0.00102
C11   1    0.369790    0.302727    0.198358    11.00000    0.02298    0.01599 =
         0.01542    0.00286   -0.00058    0.00520
C13   1    0.287217    0.155048    0.051602    11.00000    0.02251    0.01672 =
         0.01805    0.00173   -0.00223   -0.00055
AFIX  43
H13   2    0.198005    0.084209    0.022140    11.00000   -1.20000
AFIX   0
C14   1    0.473768    0.220565   -0.002380    11.00000    0.02671    0.01822 =
         0.01134    0.00211    0.00101    0.00080
C12   1    0.236225    0.197639    0.151005    11.00000    0.02138    0.01413 =
         0.01482    0.00515    0.00017   -0.00181
O11   5    0.338323    0.344775    0.296418    11.00000    0.02934    0.01604 =
         0.01185    0.00084    0.00304   -0.00433
N32   4    0.073319    0.265078    0.460170    11.00000    0.01933    0.01548 =
         0.01322    0.00217    0.00149   -0.00204
N2    4    0.476145    0.090129    0.431652    11.00000    0.02043    0.01787 =
         0.02079    0.00336    0.00071    0.00042
C33   1   -0.116719    0.354953    0.475114    11.00000    0.02371    0.01167 =
         0.01971    0.00314   -0.00360   -0.00195
AFIX  43
H33   2   -0.161399    0.405086    0.421348    11.00000   -1.20000
AFIX   0
C3    1    0.328497    0.089184    0.516977    11.00000    0.01555    0.01552 =
         0.01695    0.00135   -0.00220   -0.00233
C31   1    0.126568    0.190140    0.536997    11.00000    0.01741    0.01458 =
         0.01441    0.00139   -0.00364   -0.00300
N1    4    0.348345    0.002310    0.585704    11.00000    0.02065    0.01908 =
         0.01877    0.00447    0.00064    0.00042
C35   1   -0.189958    0.300552    0.645352    11.00000    0.02326    0.01960 =
         0.01506   -0.00251    0.00046   -0.00217
AFIX  43
H35   2   -0.275160    0.313340    0.707557    11.00000   -1.20000
AFIX   0
C36   1   -0.001057    0.204502    0.630563    11.00000    0.02228    0.01610 =
         0.01600    0.00554    0.00090   -0.00382
AFIX  43
H36   2    0.039323    0.150894    0.682107    11.00000   -1.20000
AFIX   0
C34   1   -0.249251    0.376977    0.565826    11.00000    0.02480    0.01445 =
         0.01774    0.00113    0.00043    0.00107
AFIX  43
H34   2   -0.375599    0.441667    0.573475    11.00000   -1.20000
AFIX   0
H11   2    0.262911    0.295288    0.323634    11.00000    0.02170
HKLF 4
REM  structure_I
REM wR2 = 0.0803, GooF = S = 1.045, Restrained GooF = 1.045 for all data
REM R1 = 0.0295 for 2256 Fo > 4sig(Fo) and 0.0329 for all 2453 data
REM 177 parameters refined using 0 restraints
END
WGHT      0.0549      0.1998
REM Highest difference peak  0.493,  deepest hole -0.852,  1-sigma level  0.127
Q1    1   0.2628  0.1121  0.2349  11.00000  0.05    0.49
Q2    1  -0.2043  0.0301  0.2175  11.00000  0.05    0.48
Q3    1   0.1404  0.1809  0.2070  11.00000  0.05    0.48
Q4    1   0.6738  0.4812  0.0959  11.00000  0.05    0.46
Q5    1   0.4551  0.5012  0.1855  11.00000  0.05    0.45
;
_shelx_res_checksum              81422
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 Br16 0.72905(8) 0.51264(3) 0.19725(3) 0.02072(13) Uani d 1 . .
Br Br12 -0.02038(7) 0.10806(3) 0.22548(2) 0.01897(13) Uani d 1 . .
Br Br14 0.56558(9) 0.15737(3) -0.13458(3) 0.02480(14) Uani d 1 . .
C C15 0.6032(7) 0.3280(3) 0.0393(3) 0.0206(7) Uani d 1 . .
H H15 0.725097 0.372361 0.001590 0.025 Uiso calc 1 . .
C C16 0.5461(7) 0.3670(3) 0.1383(2) 0.0175(6) Uani d 1 . .
C C11 0.3698(7) 0.3027(3) 0.1984(2) 0.0181(7) Uani d 1 . .
C C13 0.2872(7) 0.1550(3) 0.0516(3) 0.0192(7) Uani d 1 . .
H H13 0.198005 0.084209 0.022140 0.023 Uiso calc 1 . .
C C14 0.4738(8) 0.2206(3) -0.0024(2) 0.0187(7) Uani d 1 . .
C C12 0.2362(7) 0.1976(3) 0.1510(2) 0.0167(6) Uani d 1 . .
O O11 0.3383(5) 0.3448(2) 0.29642(18) 0.0190(5) Uani d 1 . .
N N32 0.0733(6) 0.2651(2) 0.4602(2) 0.0160(5) Uani d 1 . .
N N2 0.4761(6) 0.0901(3) 0.4317(2) 0.0196(6) Uani d 1 . .
C C33 -0.1167(7) 0.3550(3) 0.4751(3) 0.0185(7) Uani d 1 . .
H H33 -0.161399 0.405086 0.421348 0.022 Uiso calc 1 . .
C C3 0.3285(7) 0.0892(3) 0.5170(2) 0.0162(6) Uani d 1 . .
C C31 0.1266(7) 0.1901(3) 0.5370(2) 0.0157(6) Uani d 1 . .
N N1 0.3483(6) 0.0023(3) 0.5857(2) 0.0194(6) Uani d 1 . .
C C35 -0.1900(8) 0.3006(3) 0.6454(3) 0.0195(7) Uani d 1 . .
H H35 -0.275160 0.313340 0.707557 0.023 Uiso calc 1 . .
C C36 -0.0011(7) 0.2045(3) 0.6306(2) 0.0180(6) Uani d 1 . .
H H36 0.039323 0.150894 0.682107 0.022 Uiso calc 1 . .
C C34 -0.2493(7) 0.3770(3) 0.5658(3) 0.0190(7) Uani d 1 . .
H H34 -0.375599 0.441667 0.573475 0.023 Uiso calc 1 . .
H H11 0.263(9) 0.295(4) 0.324(3) 0.022(11) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br16 0.0285(2) 0.0145(2) 0.0190(2) -0.00484(14) 0.00083(14) 0.00078(13)
Br12 0.0209(2) 0.0168(2) 0.0195(2) -0.00331(13) 0.00226(14) 0.00268(13)
Br14 0.0418(3) 0.0192(2) 0.0138(2) -0.00179(15) 0.00553(15) 0.00047(13)
C15 0.0241(17) 0.0198(17) 0.0185(16) 0.0005(13) 0.0014(13) 0.0066(13)
C16 0.0233(17) 0.0140(15) 0.0146(15) -0.0010(12) -0.0031(12) 0.0024(11)
C11 0.0230(17) 0.0160(16) 0.0154(15) 0.0052(13) -0.0006(12) 0.0029(12)
C13 0.0225(17) 0.0167(16) 0.0180(16) -0.0006(13) -0.0022(13) 0.0017(12)
C14 0.0267(18) 0.0182(16) 0.0113(14) 0.0008(13) 0.0010(12) 0.0021(12)
C12 0.0214(16) 0.0141(15) 0.0148(15) -0.0018(12) 0.0002(12) 0.0052(11)
O11 0.0293(13) 0.0160(12) 0.0118(11) -0.0043(10) 0.0030(9) 0.0008(9)
N32 0.0193(14) 0.0155(13) 0.0132(13) -0.0020(10) 0.0015(10) 0.0022(10)
N2 0.0204(14) 0.0179(14) 0.0208(14) 0.0004(11) 0.0007(11) 0.0034(10)
C33 0.0237(17) 0.0117(15) 0.0197(16) -0.0020(12) -0.0036(13) 0.0031(12)
C3 0.0156(15) 0.0155(16) 0.0170(15) -0.0023(12) -0.0022(12) 0.0013(12)
C31 0.0174(15) 0.0146(15) 0.0144(15) -0.0030(12) -0.0036(12) 0.0014(11)
N1 0.0206(14) 0.0191(14) 0.0188(14) 0.0004(11) 0.0006(11) 0.0045(11)
C35 0.0233(17) 0.0196(16) 0.0151(15) -0.0022(13) 0.0005(12) -0.0025(12)
C36 0.0223(17) 0.0161(16) 0.0160(15) -0.0038(12) 0.0009(12) 0.0055(12)
C34 0.0248(17) 0.0144(16) 0.0177(15) 0.0011(13) 0.0004(13) 0.0011(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -4 0.0616
0 -7 4 0.0146
-3 1 1 0.1571
3 -1 -1 0.1571
0 2 8 0.0168
0 -2 -8 0.0218
2 4 0 0.1349
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
C16 C15 H15 . . 120.9 ?
C16 C15 C14 . . 118.1(3) ?
C14 C15 H15 . . 120.9 ?
C15 C16 Br16 . . 118.4(3) ?
C15 C16 C11 . . 123.0(3) ?
C11 C16 Br16 . . 118.5(2) ?
C16 C11 C12 . . 116.3(3) ?
O11 C11 C16 . . 118.9(3) ?
O11 C11 C12 . . 124.8(3) ?
C14 C13 H13 . . 120.9 ?
C14 C13 C12 . . 118.2(3) ?
C12 C13 H13 . . 120.9 ?
C15 C14 Br14 . . 119.7(3) ?
C13 C14 Br14 . . 118.6(2) ?
C13 C14 C15 . . 121.7(3) ?
C11 C12 Br12 . . 119.1(2) ?
C13 C12 Br12 . . 118.4(2) ?
C13 C12 C11 . . 122.5(3) ?
C11 O11 H11 . . 108(3) ?
C33 N32 C31 . . 117.5(3) ?
N1 N2 C3 2_656 . 117.0(3) ?
N32 C33 H33 . . 118.2 ?
N32 C33 C34 . . 123.6(3) ?
C34 C33 H33 . . 118.2 ?
N2 C3 C31 . . 118.0(3) ?
N2 C3 N1 . . 124.9(3) ?
N1 C3 C31 . . 117.1(3) ?
N32 C31 C3 . . 116.4(3) ?
N32 C31 C36 . . 122.7(3) ?
C36 C31 C3 . . 121.0(3) ?
N2 N1 C3 2_656 . 118.1(3) ?
C36 C35 H35 . . 120.5 ?
C34 C35 H35 . . 120.5 ?
C34 C35 C36 . . 118.9(3) ?
C31 C36 H36 . . 120.7 ?
C35 C36 C31 . . 118.7(3) ?
C35 C36 H36 . . 120.7 ?
C33 C34 C35 . . 118.5(3) ?
C33 C34 H34 . . 120.7 ?
C35 C34 H34 . . 120.7 ?
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
Br16 C16 . 1.904(3) ?
Br12 C12 . 1.896(3) ?
Br14 C14 . 1.896(3) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.379(5) ?
C15 C14 . 1.387(5) ?
C16 C11 . 1.390(5) ?
C11 C12 . 1.398(4) ?
C11 O11 . 1.350(4) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.379(5) ?
C13 C12 . 1.387(5) ?
O11 H11 . 0.76(5) ?
N32 C33 . 1.343(4) ?
N32 C31 . 1.345(4) ?
N2 C3 . 1.347(4) ?
N2 N1 2_656 1.326(4) ?
C33 H33 . 0.9300 ?
C33 C34 . 1.380(5) ?
C3 C31 . 1.480(5) ?
C3 N1 . 1.348(4) ?
C31 C36 . 1.393(5) ?
C35 H35 . 0.9300 ?
C35 C36 . 1.390(5) ?
C35 C34 . 1.387(5) ?
C36 H36 . 0.9300 ?
C34 H34 . 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
O11 H11 N32 . 0.76(5) 2.08(5) 2.723(4) 142(4) 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
Br16 C16 C11 C12 . . . . 178.9(2) ?
Br16 C16 C11 O11 . . . . -1.0(4) ?
C15 C16 C11 C12 . . . . -3.6(5) ?
C15 C16 C11 O11 . . . . 176.6(3) ?
C16 C15 C14 Br14 . . . . -175.8(2) ?
C16 C15 C14 C13 . . . . 1.5(5) ?
C16 C11 C12 Br12 . . . . -177.4(2) ?
C16 C11 C12 C13 . . . . 3.5(5) ?
C14 C15 C16 Br16 . . . . 178.7(2) ?
C14 C15 C16 C11 . . . . 1.2(5) ?
C14 C13 C12 Br12 . . . . 179.9(2) ?
C14 C13 C12 C11 . . . . -1.0(5) ?
C12 C13 C14 Br14 . . . . 175.7(2) ?
C12 C13 C14 C15 . . . . -1.6(5) ?
O11 C11 C12 Br12 . . . . 2.4(5) ?
O11 C11 C12 C13 . . . . -176.7(3) ?
N32 C33 C34 C35 . . . . -1.8(5) ?
N32 C31 C36 C35 . . . . -0.3(5) ?
N2 C3 C31 N32 . . . . 9.9(4) ?
N2 C3 C31 C36 . . . . -170.7(3) ?
N2 C3 N1 N2 . . . 2_656 -0.6(5) ?
C33 N32 C31 C3 . . . . 177.8(3) ?
C33 N32 C31 C36 . . . . -1.6(5) ?
C3 C31 C36 C35 . . . . -179.8(3) ?
C31 N32 C33 C34 . . . . 2.7(5) ?
C31 C3 N1 N2 . . . 2_656 178.8(3) ?
N1 N2 C3 C31 2_656 . . . -178.8(3) ?
N1 N2 C3 N1 2_656 . . . 0.6(5) ?
N1 C3 C31 N32 . . . . -169.6(3) ?
N1 C3 C31 C36 . . . . 9.9(4) ?
C36 C35 C34 C33 . . . . -0.4(5) ?
C34 C35 C36 C31 . . . . 1.3(5) ?

_cod_database_fobs_code 2312670