#------------------------------------------------------------------------------
#$Date: 2025-05-10 02:50:16 +0100 (Sat, 10 May 2025) $
#$Revision: 299612 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023493.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_2023493
loop_
_publ_author_name
'N\"ather, Christian'
'Businski, Artjom'
'Herges, Rainer'
_publ_section_title
;
 Reversible phase transition in
 8,19-dimethyl-2,3,8,19-tetraazapentacyclo[13.7.0.04,12.06,10.017,21]docosa-1(15),2,4(12),5,10,16,21-heptaene-7,9,18,20-tetrone
;
_journal_coeditor_code           HB8139
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003998
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C20 H14 N4 O4'
_chemical_formula_moiety         'C20 H14 N4 O4'
_chemical_formula_sum            'C20 H14 N4 O4'
_chemical_formula_weight         374.35
_chemical_name_common
<i>N</i>,<i>N</i>'-2,3,8,9-Bismethylsuccinimide-11,12-dihydrodibenzo[<i>c</i>,<i>g</i>][1,2]diazocine
_chemical_name_systematic
8,19-Dimethyl-2,3,8,19-tetraazapentacyclo[13.7.0.0^4,12^.0^6,10^.0^17,21^]docosa-1(15),2,4(12),5,10,16,21-heptaene-7,9,18,20-tetrone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7581(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4290(2)
_cell_length_b                   8.05961(10)
_cell_length_c                   13.72324(16)
_cell_measurement_reflns_used    12821
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      78.3740
_cell_measurement_theta_min      2.8260
_cell_volume                     1739.94(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and XP in <i>SHELXTL-PC</i> (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      299.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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  0.0171
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20169
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.248
_diffrn_reflns_theta_min         2.809
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.156
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b))
;
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0523P)^2^+0.2804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3529
_reflns_number_total             3738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8139.cif
_cod_data_source_block           300K
_cod_database_code               2023493
_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 41.4991 2.70189  11
   0   0   2 74318.5 1279.68  11
   0   0  -2 74442.6 1283.60   8
   0   0  -2 74856.7 1287.05   6
   0   0  -3 1.90978 6.33312   6
   0   0  -3 6.60435 6.84738  12
   0   0   3 3.72061 4.62413  11
   0   0  -3 7.92519 5.98569   8
   0   0  -3 13.0910 8.45049  10
   0   0   4 45964.4 798.907  11
   0   0  -4 46377.7 807.663   8
   0   0  -4 47866.9 822.427  10
   0   0  -4 46316.0 814.658   6
   0   0   5 42.6267 7.63559  11
   0   0  -5 52.8367 13.4333   7
   0   0  -5 84.1255 15.4680  10
   0   0  -5 64.6964 10.8461   8
   0   0  -6 112261. 1964.56   7
   0   0  -6 109601. 1936.86   8
   0   0  -6 114119. 1964.37  10
   0   0  -7 39.3282 18.6580   7
   0   0  -7 59.9216 12.8681   8
   0   0  -7 87.2716 21.2656  10
   0   0  -8 806.015 52.6159  10
   0   0  -8 815.890 54.0428   7
   0   0  -8 766.275 54.2443   5
   0   0  -9 46.6195 23.0055  10
   0   0  -9 56.6188 23.1987   7
   0   0  -9 58.0359 22.3980   5
   0   0 -10 3694.31 137.140  10
   0   0 -10 3551.54 139.188   5
   0   0 -11 13.0575 12.7336  50
   0   0 -11 23.0781 12.1811  38
   0   0 -11 17.5865 20.7409  10
   0   0 -11 21.4658 10.9617  30
   0   0 -11 23.9668 13.2541  27
   0   0 -11 7.75719 12.1802  45
   0   0 -11 9.62366 22.3725   5
   0   0 -11 23.6745 14.1865  19
   0   0 -11 63.7270 14.2914  20
   0   0 -11 21.9474 14.1137  54
   0   0 -11 16.6727 14.6218  52
   0   0 -12 2106.30 62.3516  54
   0   0 -12 2112.63 61.1936  27
   0   0 -12 2085.33 57.3580  38
   0   0 -12 2088.49 62.7880  50
   0   0 -12 2063.02 59.8549  20
   0   0 -12 2070.65 63.2912  19
   0   0 -12 1955.51 58.2708  45
   0   0 -13 35.8722 15.0073  27
   0   0 -13 22.6927 14.2584  54
   0   0 -13 41.0660 14.6523  50
   0   0 -13 14.6278 12.3272  20
   0   0 -13 30.9310 15.2712  19
   0   0 -13 23.2979 16.3676  43
   0   0 -14 169.309 17.7670  27
   0   0 -14 169.477 18.6087  43
   0   0 -14 170.240 16.3062  20
   0   0 -14 185.792 17.9329  19
   0   0 -14 177.932 17.5922  54
   0   0 -14 174.779 18.1373  50
   0   0 -15 3.15050 10.1059  43
   0   0 -15 3.00362 10.2302  19
   0   0 -16 730.229 23.5739  43
   0   0 -16 706.554 22.3465  19
   0   1   0 146.223 8.94674   8
   0  -1  -1 10107.6 191.413  12
   0   1  -1 10437.8 184.397   5
   0   1  -1 10405.8 192.581   1
   0  -1  -2 94212.7 1617.55  10
   0   1  -2 96152.9 1627.78   7
   0  -1  -2 96299.9 1624.55   4
   0   1  -2 93410.4 1614.12   6
   0   1  -2 91051.2 1620.92   5
   0   1  -3 2410.14 64.4644   8
   0   1   3 2438.33 58.0668  11
   0  -1  -3 2436.35 59.1837  10
   0  -1  -3 2508.54 61.7361   4
   0   1  -3 2394.85 54.0348   6
   0   1  -3 2552.33 60.4918   3
   0   1  -4 1299.70 48.2365   7
   0   1  -4 1265.93 36.7366   6
   0  -1  -4 1136.43 25.9129   8
   0  -1  -4 1205.70 41.5446  10
   0   1  -4 1182.19 43.4436   8
   0   1   4 1218.46 36.7391  11
   0   1  -4 1274.59 40.8767   3
   0  -1  -5 4818.42 112.424   7
   0   1  -5 4411.68 97.7338   6
   0   1  -5 4486.32 109.170   8
   0   1  -5 4814.90 119.084   7
   0  -1  -5 4497.07 107.939  10
   0   1   5 4393.71 94.2330  11
   0   1  -5 4659.22 104.345   3
   0  -1  -6 4901.36 123.282  10
   0  -1  -6 4899.80 126.772   7
   0  -1  -6 4942.71 125.653  12
   0   1   6 4764.44 103.476  11
   0   1  -6 4548.87 125.306   5
   0   1  -7 1339.68 63.9204   5
   0   1  -7 1296.37 55.9207   8
   0  -1  -7 1259.99 61.5389   7
   0  -1  -7 1319.18 59.5189  10
   0   1  -8 28514.9 563.067   5
   0  -1  -8 29540.6 564.250   7
   0   1  -8 29526.4 574.036  10
   0  -1  -8 28462.0 552.315  10
   0   1  -8 27848.3 539.342   8
   0   1  -8 27438.7 500.320  15
   0  -1  -9 3609.36 134.737   5
   0   1  -9 3712.51 131.151   5
   0  -1  -9 3403.84 120.431  10
   0   1  -9 3479.00 132.327  10
   0  -1  -9 3407.33 125.097   7
   0   1  -9 3563.80 81.6011  15
   0  -1 -10 991.180 68.9742   7
   0  -1 -10 1006.44 65.8974  10
   0   1 -10 1160.39 74.2985   5
   0  -1 -10 1013.57 72.7971   5
   0   1 -11 987.340 40.4416  52
   0   1 -11 900.154 38.1903  54
   0  -1 -11 929.290 36.9917  54
   0   1 -11 857.913 68.4324   5
   0  -1 -11 815.627 69.9650   5
   0   1 -11 854.281 33.2335  37
   0  -1 -11 879.873 34.1679  38
   0  -1 -11 980.002 35.0785  33
   0  -1 -11 947.521 37.1475  27
   0   1 -11 870.857 32.7258  30
   0   1 -11 918.387 37.0905  27
   0  -1 -11 835.663 35.0536  47
   0   1 -11 932.777 37.4493  50
   0  -1 -11 913.130 38.7563  50
   0  -1 -11 949.034 35.7082  45
   0  -1 -11 944.378 38.2679  19
   0   1 -11 855.501 34.7952  18
   0  -1 -11 906.137 35.4637  20
   0   1 -11 842.765 69.0074  10
   0  -1 -11 801.987 61.8591  10
   0  -1 -12 2040.67 56.8207  38
   0  -1 -12 2016.69 59.4466  27
   0   1 -12 2157.08 61.2013  27
   0   1 -12 2072.64 62.5621  54
   0   1 -12 2004.50 62.2293  52
   0  -1 -12 2026.73 59.4985  54
   0   1 -12 2025.19 61.5309  53
   0   1 -12 1961.61 61.1710  43
   0  -1 -12 1951.12 57.6363  45
   0  -1 -12 1950.09 60.3833  19
   0   1 -12 2038.65 60.7848  20
   0   1 -12 2064.34 57.5392  18
   0  -1 -12 1986.12 57.0302  20
   0  -1 -12 2024.63 62.3364  50
   0   1 -12 1984.88 59.5899  50
   0  -1 -13 462.964 24.6028  38
   0  -1 -13 467.648 25.8014  54
   0   1 -13 425.607 26.2860  53
   0   1 -13 441.149 27.0540  54
   0  -1 -13 520.011 28.5740  50
   0   1 -13 424.410 25.3659  50
   0  -1 -13 498.520 27.2070  19
   0  -1 -13 465.432 24.4258  20
   0   1 -13 436.015 25.8023  20
   0   1 -13 410.531 25.3184  27
   0  -1 -13 444.077 26.0634  27
   0   1 -13 440.390 26.7261  43
   0  -1 -13 447.389 25.6638  45
   0   1 -14 366.454 23.0947  54
   0   1 -14 368.514 23.0162  53
   0  -1 -14 352.345 22.6729  53
   0  -1 -14 388.416 23.7098  50
   0   1 -14 342.204 21.0443  20
   0   1 -14 386.870 24.0931  19
   0  -1 -14 321.468 21.1059  19
   0  -1 -14 358.723 22.1194  27
   0   1 -14 356.819 22.6658  43
   0  -1 -14 326.972 23.2493  43
   0   1 -15 97.8104 12.6165  53
   0  -1 -15 94.1394 12.6049  53
   0  -1 -15 107.719 12.7638  50
   0   1 -15 92.2360 12.9961  19
   0   1 -15 76.8477 11.0512  20
   0  -1 -15 85.7846 12.4134  27
   0   1 -15 79.9439 12.3801  43
   0  -1 -15 77.9815 12.8246  43
   0  -1 -16 810.824 25.2033  43
   0   1 -16 803.153 24.7539  19
   0  -1 -16 808.544 24.0799  53
   0   2   0 30251.2 535.729   8
   0   2   0 29545.4 536.929   1
   0   2  -1 28987.2 532.727   8
   0  -2  -1 30028.9 530.518  12
   0   2  -1 29419.8 533.084   1
   0   2  -2 13816.4 269.078   8
   0  -2  -2 13352.9 265.433  12
   0   2  -2 14276.6 268.532   1
   0  -2  -3 121015. 2056.64  12
   0   2  -3 117777. 2040.08   5
   0   2  -3 116205. 2027.74   6
   0  -2  -3 121461. 2051.92   4
   0   2  -4 661.078 37.6553   8
   0  -2  -4 655.011 25.9289  10
   0  -2  -4 641.885 35.2373  12
   0   2  -4 777.785 33.1876   5
   0   2  -4 683.010 32.7067   3
   0   2  -4 648.216 21.3828   6
   0  -2  -4 659.545 33.5137   4
   0   2  -5 28.2132 15.0129  10
   0  -2  -5 36.6798 10.3895  10
   0   2  -5 27.4109 13.1741   8
   0   2   5 61.8492 13.9925  11
   0  -2  -5 58.1334 15.9233  12
   0   2  -5 81.9807 14.5499   3
   0   2  -5 35.1843 7.36337   6
   0   2  -5 52.4678 13.0174   5
   0   2  -6 7123.44 178.534   8
   0  -2  -6 7064.89 160.691  10
   0   2  -6 7314.72 186.001  10
   0  -2  -6 7167.58 169.951   7
   0  -2  -6 7454.41 178.993  12
   0   2   6 7256.89 159.230  11
   0   2  -6 7161.87 170.915   5
   0   2  -6 7633.24 168.863   3
   0   2  -7 7875.35 180.459   3
   0   2  -7 7770.90 189.909   5
   0  -2  -7 7538.03 176.972  10
   0  -2  -7 7870.80 189.161   7
   0   2  -7 7736.68 193.776   8
   0   2  -7 7682.99 203.323  10
   0   2  -7 7608.62 149.378  15
   0   2  -8 11018.2 260.354   5
   0  -2  -8 10954.8 258.250   7
   0   2  -8 10938.5 258.405   8
   0   2  -8 11381.9 278.954  10
   0  -2  -8 10487.7 242.795  10
   0   2  -8 11146.2 209.632  15
   0   2  -9 6012.16 177.569   5
   0  -2  -9 6144.14 191.246   5
   0   2  -9 6120.79 126.918  15
   0   2  -9 5571.15 186.351  10
   0  -2  -9 6163.06 177.896   7
   0  -2 -10 5950.43 125.391  47
   0  -2 -10 5967.40 130.011  50
   0  -2 -10 5804.29 129.259  42
   0  -2 -10 5867.14 125.111  45
   0  -2 -10 5816.51 124.465  38
   0   2 -10 5976.74 125.951  15
   0  -2 -10 5813.04 178.873   7
   0   2 -10 5907.65 127.467  27
   0  -2 -10 6439.53 201.420   5
   0   2 -10 5563.07 178.746   5
   0   2 -10 5795.15 128.701  53
   0   2 -10 5767.37 128.949  52
   0   2 -10 5748.41 130.850  19
   0  -2 -11 7569.56 156.207  54
   0   2 -11 7698.39 161.198  53
   0   2 -11 7694.29 162.119  52
   0  -2 -11 7561.64 236.716   5
   0   2 -11 7618.74 156.995  37
   0  -2 -11 7626.54 156.148  38
   0  -2 -11 7515.56 153.854  33
   0   2 -11 7472.01 152.340  30
   0   2 -11 7685.76 160.223  27
   0   2 -11 7581.21 159.526  43
   0  -2 -11 7708.59 156.680  45
   0  -2 -11 7752.46 157.433  47
   0   2 -11 7703.16 157.171  50
   0  -2 -11 7746.28 163.054  50
   0   2 -11 7730.95 164.165  19
   0  -2 -11 7483.18 153.858  20
   0   2 -11 7710.48 160.282  18
   0  -2 -11 7397.59 157.135  19
   0   2 -11 7230.53 233.171  10
   0  -2 -12 791.388 33.2524  45
   0   2 -12 796.669 34.7929  43
   0   2 -12 731.569 31.4364  37
   0  -2 -12 828.709 33.0262  38
   0   2 -12 740.599 35.9072  54
   0   2 -12 841.619 36.4639  53
   0   2 -12 803.317 36.9754  52
   0  -2 -12 746.299 30.9958  33
   0  -2 -12 779.720 33.3319  47
   0   2 -12 769.041 32.7228  50
   0  -2 -12 739.038 32.4882  19
   0   2 -12 767.989 34.4894  18
   0  -2 -12 747.450 30.5498  20
   0   2 -12 747.004 37.0388  19
   0  -2 -13 13.0957 11.6789  38
   0  -2 -13 29.6358 11.5695  19
   0   2 -13 14.9715 14.2319  19
   0   2 -13 17.7509 12.7967  20
   0   2 -13 4.25891 11.3568  37
   0   2 -13 13.6139 12.5283  43
   0  -2 -13 25.5149 12.2251  45
   0  -2 -13 12.1455 13.8599  43
   0   2 -13 22.1625 13.6825  53
   0   2 -14 2047.90 55.0691  20
   0   2 -14 1996.84 56.7144  19
   0  -2 -14 1950.27 54.2419  53
   0   2 -14 2017.10 55.0945  53
   0  -2 -14 1924.24 52.0199  45
   0  -2 -14 1979.30 55.7653  43
   0   2 -14 1901.97 51.9389  43
   0  -2 -14 1888.38 50.3002  38
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   2  -1  -3 65194.9 1117.96   2
   2   1  -2 304123. 4921.26  10
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   3  -1  -3 285959. 4972.21  12
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   3   1  -3 286917. 4965.81   1
   3  -1  -3 287967. 4972.49   6
   3  -1  -3 291127. 4958.86   2
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   3   3 -12 591.290 30.7389  54
   3   3 -12 610.294 31.5145  20
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   3   3 -11 53.8980 16.0144  53
   3   3 -11 49.6706 17.2168  54
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   3   3 -11 16.6409 28.1577  10
   3   3 -11 58.4273 17.6513  19
   3   3 -10 20555.9 375.565  53
   3   3 -10 20118.9 374.290  54
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   3   3 -10 20336.9 376.506  18
   3   3 -10 20299.4 376.218  19
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   3   3  -8 4062.54 141.115  10
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   3   3  -7 966.168 57.9285  10
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   3   3  -6 4679.22 115.866   3
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   3   3  -5 1503.85 62.7989  10
   3   3  -5 1483.24 49.6603  11
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   3   3  -5 1486.41 53.0716   6
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   3   3  -3 8132.82 168.827  10
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   3   3   4 21433.3 426.076  11
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   3   3   6 33604.1 613.316  11
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   4  -3  -8 27608.5 493.362  13
   4   3  -8 27788.5 565.340  10
   4  -3  -7 1920.03 50.6237  13
   4  -3  -7 2020.32 87.2379  12
   4   3  -7 1878.95 69.5942   6
   4  -3  -7 2032.31 81.0911   5
   4   3  -7 1961.23 66.7279   9
   4   3  -7 2044.60 86.8067  10
   4   3  -6 10613.4 229.101   6
   4   3  -6 10599.4 218.212   3
   4  -3  -6 10840.2 236.880   5
   4  -3  -6 10714.3 226.422   4
   4   3  -6 10539.3 245.562   1
   4   3  -6 10245.3 225.888   9
   4   3  -6 11090.9 247.567  10
   4   3  -5 3788.35 92.0288  11
   4   3  -5 3831.00 115.638   1
   4  -3  -5 3793.34 101.443   4
   4  -3  -5 3738.55 102.512   5
   4  -3  -5 3601.93 86.7101   2
   4   3  -5 3930.95 111.989  10
   4  -3  -4 150945. 2576.96  12
   4   3  -4 144795. 2543.08  11
   4   3  -4 143956. 2566.62   1
   4   3  -4 147640. 2553.59  10
   4  -3  -3 2240.41 81.2198  12
   4   3  -3 2240.71 69.9262  11
   4   3  -3 2209.61 78.5392   1
   4   3  -3 2196.85 66.3380  10
  -4   3   3 2195.64 62.8128   8
   4   3  -2 45749.0 825.073  11
  -4   3   2 45485.4 819.297   8
   4   3  -1 811.807 42.2717  11
  -4   3   1 995.155 45.2540   8
   4   3   0 3182.73 92.1217  11
  -4  -3   0 3114.37 90.9442   4
  -4  -3  -1 8617.05 196.455   4
  -4   3  -1 8858.47 202.787   8
   4   3   2 4017.03 114.914  11
  -4   3  -2 4131.61 115.273   3
  -4  -3  -2 4175.16 117.099   4
  -4   3  -2 4120.19 122.668   8
   4   3   3 53900.7 993.514  11
  -4  -3  -3 55376.0 1000.06   4
  -4   3  -3 54555.2 995.341   3
  -4   3  -3 54100.0 987.612   7
  -4   3  -3 55345.7 1010.24   8
   4   3   4 948.678 51.8200  11
  -4   3  -4 857.827 50.2555   7
  -4   3  -5 1983.08 84.4425   3
  -4   3  -5 2061.47 49.5150  14
   4   3   5 1946.24 79.4657  11
  -4   3  -5 1979.72 92.4761   8
  -4   3  -6 723.614 52.6254   3
  -4   3  -6 687.334 24.7756  14
   4   3   6 584.029 45.1634  11
  -4   3  -6 760.602 58.1492   8
  -4   3  -7 2131.06 94.6086   3
  -4   3  -7 2116.80 54.8097  15
  -4   3  -7 2038.17 101.298   8
   4   3   7 2142.89 87.2867  11
  -4   3  -8 5283.63 111.380  15
  -4   3  -8 5156.53 119.740  18
  -4  -3  -8 5317.54 111.579  47
  -4  -3  -8 5367.00 112.369  38
  -4  -3  -8 5099.38 111.170  45
  -4  -3  -8 5019.20 117.270  42
  -4  -3  -8 5160.03 171.541   7
  -4   3  -8 4992.26 174.510   8
  -4   3  -8 5234.01 186.199  10
  -4  -3  -9 22.0014 13.3315  42
  -4  -3  -9 50.1981 13.3086  45
  -4   3  -9 29.4729 11.3932  15
  -4   3  -9 28.7774 15.5548  18
  -4  -3  -9 43.6960 12.7239  47
  -4  -3  -9 27.1282 15.7067  50
  -4  -3  -9 14.3290 11.8229  38
  -4   3  -9 14.4486 14.8795  52
  -4   3  -9 33.8609 14.7253  19
  -4   3  -9 33.0392 25.9066   8
  -4  -3  -9 34.8684 23.0552   7
  -4   3  -9-3.52802 27.0202  10
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  -4  -3 -10 5139.46 110.585  45
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  -4   3 -10 5081.70 111.928  53
  -4   3 -10 5241.10 119.178  52
  -4   3 -10 5092.97 118.749  18
  -4   3 -10 5119.99 118.410  19
  -4  -3 -10 5132.46 119.522  50
  -4  -3 -10 5158.96 110.722  47
  -4  -3 -11 597.971 31.2623  50
  -4  -3 -11 618.572 29.0872  27
  -4  -3 -11 574.662 26.3899  45
  -4  -3 -11 618.279 30.4689  42
  -4   3 -11 633.131 31.8555  52
  -4   3 -11 600.499 27.1956  53
  -4   3 -11 586.304 30.5844  19
  -4   3 -11 626.890 30.8938  18
  -4  -3 -11 589.978 25.1808  38
  -4  -3 -12 22.6580 9.11583  38
  -4   3 -12 26.6189 12.1572  18
  -4  -3 -12 41.1373 11.2560  27
  -4  -3 -12 34.6674 10.3501  45
  -4   3 -12 31.5707 10.4048  53
  -4   3 -12 42.4062 13.4235  52
  -4  -3 -12 28.6531 12.9024  50
  -4   3 -12 32.7692 12.7077  19
  -4  -3 -13 182.226 14.4620  27
  -4  -3 -13 152.637 12.3595  45
  -4  -3 -13 151.686 14.4143  43
  -4   3 -13 134.111 13.8449  19
  -4   3 -13 153.733 13.6024  20
  -4  -3 -14 139.680 10.2690  27
  -4  -3 -14 128.506 10.4107  53
  -4   3 -14 137.239 10.8172  54
  -4  -3 -14 121.240 10.3813  43
  -4   3 -14 125.496 10.4304  19
   4   4 -15 68.5131 9.85899  36
   4   4 -15 75.9599 9.72700  37
   4  -4 -15 62.5304 8.59707  45
   4   4 -15 63.8147 9.58198  20
   4   4 -14 14.6660 9.06676  30
   4   4 -14 21.0068 10.0099  20
   4  -4 -14 35.6677 10.5286  33
   4   4 -14 25.1893 10.6435  37
   4   4 -14 29.3394 10.7061  36
   4  -4 -14 31.0190 10.0832  45
   4  -4 -13 114.668 13.1007  27
   4   4 -13 99.0837 14.1038  30
   4   4 -13 110.277 15.7991  19
   4   4 -13 93.3188 14.0486  20
   4   4 -13 91.8040 13.6047  54
   4  -4 -13 133.233 15.0491  45
   4   4 -13 94.0855 14.7511  36
   4   4 -13 94.7358 12.4512  32
   4   4 -13 81.5734 14.4344  37
   4  -4 -13 136.179 14.7036  33
   4  -4 -12 1951.17 54.5590  45
   4  -4 -12 1906.31 52.3648  43
   4  -4 -12 1897.07 54.4229  33
   4  -4 -12 1908.81 52.3670  27
   4   4 -12 1793.83 53.8308  30
   4  -4 -12 1934.46 55.0657  38
   4   4 -12 1763.34 53.6760  54
   4   4 -12 1818.80 56.0724  19
   4   4 -12 1801.83 55.6938  20
   4  -4 -12 1909.68 52.6872  50
   4  -4 -12 1974.72 54.5193  48
   4  -4 -11 252.637 20.7729  45
   4   4 -11 278.967 22.8729  37
   4  -4 -11 243.422 20.5507  38
   4  -4 -11 267.292 21.6197  33
   4  -4 -11 268.747 22.1000  31
   4  -4 -11 271.306 21.4099  28
   4  -4 -11 235.385 19.3154  27
   4   4 -11 274.241 22.1282  30
   4   4 -11 270.239 20.7687  54
   4  -4 -11 272.344 19.9681  50
   4  -4 -11 293.040 21.5288  48
   4  -4 -11 244.408 21.6423  47
   4   4 -11 268.934 22.7069  19
   4   4 -11 248.672 21.6817  20
   4   4 -10 11543.4 305.522  10
   4  -4 -10 11646.0 228.299  50
   4  -4 -10 11828.3 232.175  47
   4  -4 -10 11961.3 231.545  48
   4  -4 -10 11739.1 230.516  45
   4   4 -10 11885.1 229.868  44
   4  -4 -10 11972.8 231.165  38
   4  -4 -10 11879.0 231.644  33
   4   4 -10 12141.1 233.386  15
   4   4 -10 11920.5 233.034  30
   4  -4 -10 12036.7 233.434  31
   4  -4 -10 12154.3 231.436  28
   4  -4 -10 11606.5 228.019  27
   4  -4 -10 11824.4 307.907  12
   4   4 -10 11585.8 230.447  54
   4   4 -10 12084.7 237.130  18
   4   4 -10 12069.6 234.363  19
   4  -4  -9 1138.43 78.8545  12
   4   4  -9 1362.61 44.1970  44
   4  -4  -9 1216.88 43.0186  38
   4   4  -9 1334.85 45.1145  15
   4  -4  -9 1233.89 44.2378  31
   4  -4  -9 1166.13 41.7111  28
   4  -4  -9 1199.21 42.1422  48
   4   4  -9 1235.35 44.5529  19
   4   4  -9 1233.75 45.8484  18
   4   4  -9 1234.02 78.8772  10
   4  -4  -8 2546.51 65.0126  13
   4   4  -8 2693.77 68.0015  15
   4  -4  -8 2515.50 98.7025   5
   4   4  -8 2706.21 110.811  10
   4  -4  -7 1495.84 68.1289   5
   4   4  -7 1438.44 74.4879  10
   4  -4  -7 1436.04 80.3032  12
   4  -4  -7 1498.83 43.4783  13
   4  -4  -6 35.8755 20.8321  12
   4  -4  -6 49.3734 10.4721  13
  -4  -4   6 34.7239 10.8362  16
   4  -4  -6 34.9760 16.4773   4
   4   4  -6 22.0547 19.5704   1
   4   4  -6 29.1598 14.6273   3
   4   4  -6 30.9629 16.6000  10
   4   4  -5 23936.9 502.250   1
   4   4  -5 24771.5 481.580  10
   4   4  -5 24333.4 469.066  11
   4  -4  -5 25095.6 512.404  12
   4  -4  -5 24713.1 439.631  13
   4   4  -4 44892.9 858.133   1
   4   4  -4 45095.0 828.768  10
   4  -4  -4 46837.8 866.621  12
   4   4  -4 45811.5 834.854  11
   4  -4  -3 7645.66 195.354  12
   4   4  -3 6989.63 173.315  11
   4   4  -2 4548.63 137.553   1
  -4   4   2 4497.51 121.707   8
   4  -4  -2 4798.77 140.436  12
   4   4  -2 4793.77 130.130  11
  -4   4   1 13790.4 297.018   8
   4   4  -1 14524.8 302.471  11
  -4  -4   0 7008.64 177.264   4
  -4   4   0 6912.68 176.915   8
   4   4   0 7106.09 177.738  11
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  -4   4  -1 19474.5 404.299   8
  -4   4  -2 3306.64 107.382   3
  -4  -4  -2 3313.32 110.341   4
  -4   4  -2 2992.15 110.949   8
   4   4   2 3104.96 106.685  11
  -4  -4  -3 2434.54 94.5765   4
  -4   4  -3 2413.22 101.623   8
   4   4   3 2210.63 89.7253  11
  -4   4  -4 42192.6 838.804   8
   4   4   4 43851.0 820.370  11
  -4   4  -5 35.5186 9.73569  14
  -4   4  -5 37.5254 20.6283   3
   4   4   5 65.6518 24.9095  11
   4   4   6 7926.55 207.489  11
  -4   4  -6 7606.23 150.350  14
  -4   4  -6 7782.81 229.633   8
  -4   4  -6 7704.99 213.392   3
  -4  -4  -7 2575.96 66.1764  38
  -4   4  -7 2500.49 71.1656  18
  -4   4  -7 2606.56 109.801   3
  -4  -4  -7 2454.37 66.0844  42
   4   4   7 2456.84 102.819  11
  -4   4  -7 2576.81 122.457   8
  -4   4  -7 2620.06 122.812  10
  -4  -4  -7 2276.00 104.583   7
  -4   4  -8 1863.55 51.0099  15
  -4  -4  -8 1692.18 55.7692  50
  -4  -4  -8 1669.84 51.2090  38
  -4   4  -8 1790.36 55.3378  52
  -4  -4  -8 1629.28 51.6864  42
  -4  -4  -8 1706.88 50.0136  45
  -4   4  -8 1692.27 100.937   8
  -4   4  -8 1689.17 101.703  10
  -4  -4  -9 3000.32 73.3615  38
  -4  -4  -9 2848.60 74.9116  42
  -4  -4  -9 2985.38 72.3945  45
  -4  -4  -9 2984.53 70.7165  47
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  -4   4  -9 2859.71 71.3173  15
  -4   4  -9 2759.93 75.6727  52
  -4   4  -9 2844.33 75.9177  19
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  -4   4 -10 504.562 23.9299  15
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  -4  -4 -10 420.931 24.5468  42
  -4  -4 -10 424.486 26.9055  50
  -4  -4 -10 449.487 22.5156  47
  -4   4 -10 508.376 26.9862  19
  -4   4 -10 474.761 28.3655  18
  -4   4 -10 459.735 26.4696  52
  -4   4 -11 198.592 17.8193  52
  -4  -4 -11 200.632 17.7685  27
  -4  -4 -11 168.328 15.1572  45
  -4  -4 -11 160.145 17.5170  50
  -4   4 -11 168.742 18.7819  18
  -4   4 -11 178.721 16.8327  19
  -4  -4 -11 174.881 14.9571  38
  -4   4 -12 58.2738 12.2553  18
  -4  -4 -12 63.5572 11.9915  27
  -4  -4 -12 45.4902 9.99835  45
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  -4   4 -12 50.7573 11.0564  19
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  -4  -4 -13 439.580 15.8831  45
  -4  -4 -13 442.038 18.5316  50
  -4   4 -13 398.746 17.1250  19
  -4   4 -13 430.005 18.1682  20
  -4   4 -13 434.901 19.7055  54
  -4   4 -14 221.607 10.0831  54
  -4  -4 -14 238.852 9.75718  27
   4   5 -15 552.216 15.5992  37
   4  -5 -15 437.146 13.6075  45
   4   5 -14 447.504 18.4321  36
   4  -5 -14 409.861 17.2454  33
   4  -5 -14 446.782 18.0241  38
   4  -5 -14 446.715 18.4247  47
   4   5 -14 436.912 17.5218  20
   4  -5 -14 412.543 17.2028  45
   4  -5 -13-0.87547 9.05207  33
   4   5 -13 6.09950 10.2440  37
   4   5 -13 7.60647 9.71527  36
   4   5 -13 11.2077 9.05895  30
   4  -5 -13-1.34731 9.63772  38
   4  -5 -13 6.51687 9.29853  47
   4   5 -13 7.60964 9.30292  20
   4  -5 -13-7.38598 8.98455  45
   4   5 -12 2792.61 70.0402  36
   4  -5 -12 2830.46 69.3669  33
   4   5 -12 2751.29 68.5954  30
   4   5 -12 2859.96 72.1013  37
   4  -5 -12 2940.11 69.5950  38
   4  -5 -12 2957.91 71.0584  47
   4   5 -12 2751.36 68.9651  20
   4  -5 -12 2886.67 69.4904  45
   4  -5 -11 34.7558 13.4075  45
   4  -5 -11 32.9713 13.2707  33
   4   5 -11 14.2078 12.0463  36
   4   5 -11 21.7525 13.9218  37
   4  -5 -11 21.4529 10.1161  27
   4   5 -11 26.8302 12.7901  30
   4  -5 -11 23.0042 11.8571  38
   4  -5 -11 31.6936 11.6773  48
   4  -5 -11 34.7662 13.3423  47
   4   5 -11 11.8091 11.5940  20
   4   5 -11 18.3117 13.1097  15
   4  -5 -10 1299.73 44.1204  38
   4   5 -10 1395.48 45.8597  30
   4  -5 -10 1246.19 40.8659  27
   4  -5 -10 1308.05 45.1919  33
   4  -5 -10 1279.14 43.8332  45
   4   5 -10 1281.85 42.7849  44
   4  -5 -10 1319.87 45.2969  47
   4  -5 -10 1244.98 41.4311  48
   4   5 -10 1355.93 46.2762  15
   4   5  -9 268.430 22.0020  15
   4  -5  -9 313.407 23.3018  31
   4  -5  -9 248.133 21.0824  38
   4   5  -9 333.813 23.2849  44
   4  -5  -9 256.635 19.6925  48
   4  -5  -8 9156.27 181.715  38
   4  -5  -8 8817.23 184.120  31
   4  -5  -8 9045.37 258.365  12
   4   5  -8 9091.97 181.408  44
   4  -5  -8 9173.25 186.089  57
   4   5  -8 8994.09 184.995  18
   4  -5  -7 303.755 21.2492  38
   4  -5  -7 327.447 43.9687  12
   4  -5  -7 285.938 22.3049  57
   4  -5  -7 339.300 24.0221  22
   4   5  -7 334.961 23.0569  18
   4  -5  -6 733.018 60.0189  12
   4  -5  -6 758.755 53.9517   4
  -4  -5   6 780.342 31.0157  16
   4  -5  -5 956.079 67.3931  12
   4  -5  -5 874.556 57.2414   4
   4   5  -5 1055.30 68.6955   1
  -4  -5   5 953.010 34.8547  16
   4  -5  -4 429.079 20.3423  13
   4  -5  -4 476.069 48.0205  12
   4   5  -4 438.598 39.9382  11
  -4  -5   4 412.857 23.1486  16
   4  -5  -3 58.6990 10.1755  13
   4  -5  -3 46.1602 21.7624  12
   4   5  -3 52.8591 21.3302   1
   4   5  -3 49.7696 19.6158  11
   4  -5  -2 389.352 41.3818  12
   4   5  -2 354.205 38.5844  11
   4   5  -2 324.874 38.9761   1
   4  -5  -2 353.286 18.8899  13
   4   5  -1 6962.74 200.121   1
  -4   5   1 7237.13 188.160   8
   4  -5  -1 7261.96 199.664  12
   4   5  -1 7358.50 194.173  11
  -4  -5   0 486.550 43.9574   4
   4   5   0 442.250 43.6470   1
  -4   5   0 355.670 38.9666   8
   4   5   0 447.899 43.6408  11
  -4   5  -1 356.085 39.6591   8
  -4  -5  -1 463.424 42.4147   4
  -4   5  -2 50.7897 25.0499   8
   4   5   2 20.0412 21.6421  11
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  -4   5  -2 30.5739 18.4761   3
  -4  -5  -3 2814.53 114.611   4
  -4   5  -3 2716.65 118.964   8
   4   5   3 3008.76 115.378  11
  -4   5  -4 224.785 33.9916   3
   4   5   4 311.988 40.4274  11
  -4   5  -4 261.206 42.2982   8
  -4   5  -5 481.942 26.9822  29
  -4   5  -5 488.793 23.2863  14
  -4   5  -5 432.007 27.6561  18
  -4   5  -5 442.817 47.3973   3
   4   5   5 426.936 47.8887  11
  -4   5  -5 503.558 56.2285   8
  -4   5  -5 437.972 49.6982  10
  -4   5  -6 80.7604 12.2354  14
  -4   5  -6 71.1779 16.5096  18
  -4   5  -6 87.0759 15.7341  29
  -4   5  -6 69.6731 27.7923   3
  -4   5  -6 72.4242 28.4539  10
   4   5   6 89.2144 29.9674  11
  -4  -5  -6 117.693 16.1546  38
  -4   5  -7 17.9165 12.3417  29
  -4  -5  -7 13.1292 11.9497  50
  -4   5  -7 23.5384 9.28485  14
  -4   5  -7 18.4169 14.9523  18
  -4  -5  -7 0.67847 12.1193  38
  -4  -5  -8 3128.52 75.9052  45
  -4  -5  -8 3003.39 78.2329  50
  -4   5  -8 3045.24 75.7987  15
  -4  -5  -8 3318.78 79.3310  38
  -4   5  -8 3132.60 84.0898  18
  -4  -5  -9 1061.48 35.7755  45
  -4  -5  -9 978.400 37.9832  50
  -4   5  -9 1036.44 35.8774  15
  -4  -5  -9 1078.95 37.5412  38
  -4   5  -9 1119.74 43.2454  18
  -4  -5 -10 952.002 33.0051  38
  -4   5 -10 870.987 30.8628  15
  -4  -5 -10 1021.49 32.7419  45
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   5   4 -10 1915.13 59.4018  30
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   5   4 -10 1936.26 58.2112  15
   5   4 -10 1918.33 57.6097  20
   5   4 -10 1970.68 60.6535  19
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   5   4  -9 1455.44 47.5517  19
   5  -4  -8 5261.89 178.844  12
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   5  -7  -9 735.467 28.7510  31
   5   7  -9 663.760 27.9851  30
   5  -7  -9 678.650 25.1987  38
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   5   7  -9 667.217 27.1398  15
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   5  -7  -6 845.488 30.6449  38
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   5   8 -10 4.67546 6.00377  30
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   5   8  -9 346.442 16.3088  30
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   5   8  -6 1.34310 8.41472  15
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   5   8  -6 6.37613 10.9107  44
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   5   8  -5 976.526 32.6236  25
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   5   8  -3 752.822 29.3593  26
   5   8  -3 803.323 31.3673  25
   5  -8  -3 803.964 33.6535  22
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   5   8  -1 3.92518 12.4754  26
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   5  -8   0 470.306 26.1952  51
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   5   8   0 472.864 25.0121  25
   5  -8   0 520.248 27.5271  22
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   5   8   3 4916.03 102.078  26
   5   8   3 4840.13 101.531  25
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   5  -8   3 4646.07 105.157  51
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   5   8   4 671.082 25.9283  26
   5  -8   4 611.632 27.7322  51
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   5  -8   5 1859.79 49.8967  51
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   5   8   5 1901.18 45.9404  26
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   5  -8   6 19.1512 10.2362  51
  -5  -8  -6 18.7676 8.90179  38
   5   8   6 13.7103 8.39811  26
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   5  -8   7 47.1083 9.01340  51
  -5  -8  -7 32.1361 7.95204  38
   5  -8   7 32.3953 7.94612  22
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   5   9  -8 1.26488 4.11725  30
   5  -9  -8 7.67632 4.39830  33
   5  -9  -7 19.9903 5.16251  47
   5  -9  -7 7.75745 5.78941  45
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   5  -9  -7 22.6252 6.90014  33
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   5  -9  -6 114.421 9.36437  47
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   5   9  -5 756.547 24.0494  44
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   5   9  -4 13.3854 8.70391  25
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   5   9  -4 20.8223 8.91815  44
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   5   9  -3 885.653 28.1209  25
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   5  -9  -2 887.146 30.1482  22
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   5   9  -2 892.244 28.0168  26
   5   9  -2 915.355 29.5338  25
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   5  -9  -1 579.256 23.6941  22
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   5   9  -1 612.372 22.9215  26
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   5  -9   0 828.045 28.7538  22
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   5  -9   0 845.365 28.8096  51
   5   9   0 876.161 28.3602  26
   5   9   0 885.425 28.9839  25
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   5  -9   1 217.385 15.2477  22
   5   9   1 254.956 15.7867  25
   5  -9   1 250.462 16.1844  51
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   5  -9   2 53.2169 10.3232  22
   5  -9   2 69.6399 11.1927  51
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   5   9   2 59.6958 10.9071  26
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   5  -9   3 2022.91 46.9900  22
  -5  -9  -3 1947.49 48.2645  38
   5   9   3 2176.62 47.7836  26
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   5   9   4 136.107 10.3530  26
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   5  -9   4 143.058 11.7734  51
   5  -9   4 109.161 8.75222  22
  -5  -9  -5 8.09436 5.67809  38
   5  -9   5 15.4572 6.63886  46
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   6   0 -15-0.44315 9.59840  37
   6   0 -15 12.8056 10.6984  36
   6   0 -14 121.362 16.7146  32
   6   0 -14 126.837 16.7930  36
   6   0 -14 165.467 18.0431  30
   6   0 -14 125.616 14.2897  23
   6   0 -14 119.586 17.2263  19
   6   0 -14 132.148 15.8273  37
   6   0 -13 31.6963 13.6624  37
   6   0 -13 18.8614 13.1931  32
   6   0 -13 26.4529 13.6604  36
   6   0 -13 32.3894 12.8592  34
   6   0 -13 29.4008 14.1763  30
   6   0 -13 32.9976 13.8806  27
   6   0 -13 28.0392 12.8183  53
   6   0 -13 20.5067 12.8296  23
   6   0 -13 19.8849 13.9383  19
   6   0 -13 18.7197 15.0225  43
   6   0 -12 1370.65 49.2909  43
   6   0 -12 1394.00 43.6133  45
   6   0 -12 1366.54 46.1481  37
   6   0 -12 1290.59 43.9695  34
   6   0 -12 1406.05 48.1891  32
   6   0 -12 1460.05 46.2227  33
   6   0 -12 1309.71 44.9514  27
   6   0 -12 1428.10 48.1863  28
   6   0 -12 1381.11 46.9767  53
   6   0 -12 1328.29 44.6511  23
   6   0 -12 1325.50 42.0898  47
   6   0 -12 1357.71 46.6777  48
   6   0 -12 1331.54 47.9256  20
   6   0 -12 1408.46 48.8600  19
   6   0 -12 1423.49 48.5758  21
   6   0 -11-4.70253 11.7529  48
   6   0 -11 4.60377 12.5819  43
   6   0 -11 10.3798 10.8739  45
   6   0 -11 0.63981 12.6193  38
   6   0 -11 9.15028 11.7548  36
   6   0 -11 8.29929 10.8244  34
   6   0 -11 4.00246 11.4224  37
   6   0 -11 24.0061 13.0203  33
   6   0 -11 4.22418 11.8176  28
   6   0 -11 3.07316 10.7781  27
   6   0 -11 1.92055 11.5859  23
   6   0 -11 2.19456 12.7379  20
   6   0 -11 9.58408 11.9597  19
   6   0 -11 1.49933 13.3281  21
   6   0 -11 6.11119 10.8950  53
   6   0 -11 2.63184 19.6557   6
   6   0 -10 6078.68 183.205   6
   6   0  -9 9.04300 18.7318   6
   6   0  -8 2896.09 105.528   6
   6   0  -8 2699.14 85.3667  12
   6   0  -7 10.6028 15.5313   6
   6   0  -7 15.1214 11.0386  12
   6   0  -6 192.305 18.9611  12
   6   0  -5 69.4080 8.22093   1
   6   0  -5 91.1080 14.2392  12
   6   0  -4 24107.0 442.112   6
   6   0  -4 23288.9 434.817   2
   6   0  -4 22373.4 410.005   1
   6   0  -4 22724.5 422.535  12
   6   0  -4 22461.6 417.091  11
   6   0  -4 23330.8 431.600   9
   6   0  -3 200.981 20.9245   2
   6   0  -3 176.636 17.6388  11
   6   0  -3 190.060 20.3323   9
   6   0  -2 551.486 29.1677  11
   6   0  -1 56.4627 13.5130   2
   6   0  -1 52.1648 13.9078  11
   6   0  -1 65.8688 14.1308   9
   6   0   0 78037.8 1395.51   2
   6   0   0 80232.5 1392.53   9
   6   0   1 141.878 19.9596   2
   6   0   1 162.004 20.8446  11
   6   0   1 168.569 19.3519   9
   6   0   2 81419.9 1470.04   2
   6   0   2 85481.3 1475.23  11
   6   0   3 29.6553 15.2001   2
   6   0   3 40.7732 19.5816  11
   6   0   4 180437. 3167.92   2
   6   0   4 184572. 3179.20  11
   6   0   5 3.69591 12.5892   2
   6   0   5 26.8316 18.1053  11
   6   0   6 18517.9 387.475  11
  -6   0  -6 18789.4 413.541   7
  -6   0  -7-2.80583 20.9549   7
  -6   0  -7 2.02132 18.4095   8
  -6   0  -8 3376.97 86.0233  42
  -6   0  -8 3143.12 136.451   7
  -6   0  -8 3247.06 133.443  10
  -6   0  -9 20.5718 28.1140   7
  -6   0  -9 35.1268 25.0040  10
  -6   0  -9 32.1465 12.1358  27
  -6   0  -9 31.6147 15.3894  50
  -6   0  -9 17.3060 12.9398  24
  -6   0  -9 25.7772 14.9932  52
  -6   0  -9 29.7714 16.3473  42
  -6   0 -10 1478.40 45.3652  27
  -6   0 -10 1502.80 50.1892  50
  -6   0 -10 1460.01 47.1155  24
  -6   0 -10 1538.26 51.9642  42
  -6   0 -10 1479.72 51.6016  52
  -6   0 -11 2.68477 11.5206  50
  -6   0 -11-0.76134 11.6243  42
  -6   0 -11-3.73608 9.61667  27
  -6   0 -11 5.87092 11.7090  52
  -6   0 -11 2.88213 10.4089  54
  -6   0 -12 2676.95 62.6831  27
  -6   0 -12 2589.73 65.5795  50
  -6   0 -12 2716.27 71.3650  19
  -6   0 -12 2693.46 68.2495  52
  -6   0 -12 2727.98 68.9874  42
  -6   0 -13 10.4756 8.32400  50
  -6   0 -13 15.3796 9.96452  19
  -6   0 -13 3.49014 8.88620  53
  -6   0 -14 8.12532 7.18721  43
  -6   0 -14 10.1783 6.98855  53
  -6   0 -14 16.0820 6.76780  19
   6   1 -15 48.7946 13.1382  20
   6   1 -15 42.1289 12.6888  36
   6   1 -15 45.5984 11.3188  37
   6   1 -14 12.9019 11.9419  37
   6   1 -14 12.9520 11.6193  36
   6   1 -14 28.1995 12.4098  32
   6   1 -14 21.8588 12.5904  30
   6  -1 -14 22.7486 11.3237  27
   6   1 -14 9.52527 12.6715  19
   6  -1 -14 21.1277 11.5545  19
   6   1 -14 1.40624 12.5604  20
   6  -1 -14 17.0874 11.4099  53
   6  -1 -14 34.7599 12.0863  45
   6  -1 -13 2926.86 77.6939  43
   6  -1 -13 2831.23 70.1151  45
   6   1 -13 2856.13 73.9079  37
   6  -1 -13 2912.50 71.9326  37
   6  -1 -13 2895.15 72.6322  36
   6   1 -13 2785.64 74.2485  32
   6  -1 -13 2850.42 73.0005  34
   6   1 -13 2821.47 75.6051  36
   6   1 -13 2674.44 73.3111  30
   6  -1 -13 2814.55 71.2598  27
   6  -1 -13 2983.18 71.4357  47
   6  -1 -13 2930.63 72.6086  23
   6   1 -13 2558.41 67.9364  23
   6  -1 -13 2784.84 72.4377  53
   6   1 -13 2744.96 75.3898  20
   6  -1 -13 2947.54 74.0659  19
   6   1 -13 2825.86 77.2510  19
   6   1 -13 2858.44 74.2879  21
   6  -1 -13 2925.56 76.5166  20
   6   1 -12 1839.90 58.6696  43
   6  -1 -12 1897.18 59.1618  43
   6  -1 -12 1954.23 53.4674  45
   6  -1 -12 1911.82 56.1031  38
   6   1 -12 1829.43 56.3029  37
   6  -1 -12 1901.71 54.8748  37
   6  -1 -12 1919.62 55.5617  36
   6   1 -12 1824.02 57.2946  36
   6  -1 -12 1877.58 56.0601  34
   6  -1 -12 1983.53 56.0313  33
   6   1 -12 1806.40 56.6736  32
   6  -1 -12 1854.39 53.5196  27
   6  -1 -12 1816.72 52.8562  47
   6  -1 -12 1867.48 55.3386  23
   6   1 -12 1733.79 52.4066  23
   6   1 -12 1838.36 57.4905  53
   6   1 -12 1876.41 60.3457  54
   6  -1 -12 1964.03 55.6810  53
   6   1 -12 1802.09 57.4947  20
   6  -1 -12 1906.87 56.3822  19
   6   1 -12 1799.46 55.7368  21
   6   1 -12 1810.84 58.7467  19
   6  -1 -12 1929.03 58.5560  20
   6   1 -11 289.278 22.0267  54
   6   1 -11 279.521 21.6194  53
   6  -1 -11 350.037 22.4262  53
   6   1 -11 274.345 20.9226  48
   6  -1 -11 320.640 20.8207  47
   6  -1 -11 310.813 22.9161  50
   6   1 -11 273.600 22.4674  43
   6  -1 -11 338.687 23.6431  43
   6  -1 -11 322.345 20.9880  41
   6  -1 -11 298.543 20.0878  45
   6   1 -11 262.950 21.7236  37
   6  -1 -11 288.144 21.0493  37
   6  -1 -11 300.565 21.0940  38
   6   1 -11 240.935 18.2372  39
   6  -1 -11 310.398 22.4847  34
   6  -1 -11 327.702 22.3974  36
   6  -1 -11 314.733 22.2632  32
   6   1 -11 268.233 21.5746  36
   6  -1 -11 337.559 21.9984  33
   6   1 -11 277.128 20.8358  28
   6  -1 -11 324.245 22.8054  30
   6  -1 -11 328.636 20.6183  27
   6   1 -11 208.916 34.1327   6
   6   1 -11 278.517 21.8482  20
   6  -1 -11 335.229 24.5413  21
   6   1 -11 272.250 22.1218  21
   6  -1 -11 291.023 21.7206  19
   6   1 -11 286.117 23.2435  19
   6   1 -11 261.263 19.8717  23
   6  -1 -11 318.163 22.4249  23
   6  -1 -10 2767.52 102.189  12
   6   1 -10 2769.58 110.813   6
   6  -1 -10 2817.77 117.898   6
   6  -1  -9 1672.66 74.6389  12
   6   1  -9 1932.91 90.6763  10
   6  -1  -9 1705.35 86.0413   6
   6   1  -9 1871.31 84.1875   6
   6   1  -8 5690.72 168.087  10
   6  -1  -8 5875.79 155.219  12
   6  -1  -8 5740.02 119.738  13
   6   1  -8 5861.79 162.701   6
   6   1  -8 5672.25 116.416  15
   6   1  -7 4543.83 135.241   6
   6  -1  -7 4790.49 128.779  12
   6  -1  -7 4592.80 97.1900  13
   6   1  -7 4851.81 139.820  10
   6   1  -7 4448.00 115.117   9
   6  -1  -6 383.713 33.8107   6
   6   1  -6 370.455 33.6899   6
   6   1  -6 368.595 24.2290   1
   6  -1  -6 387.553 30.6945  12
   6   1  -6 372.784 27.9436   9
   6  -1  -5 7436.55 171.806   6
   6  -1  -5 7237.01 155.561   2
   6   1  -5 6966.26 150.540   1
   6   1  -5 7444.18 170.945   6
   6  -1  -5 8088.96 169.331  12
   6   1  -5 6227.94 131.714  12
   6   1  -5 6770.83 135.023  11
   6   1  -5 7168.03 157.973   9
   6  -1  -4 11769.9 228.815   2
   6  -1  -4 12141.6 242.324   6
   6  -1  -4 11915.0 235.557  12
   6   1  -4 11448.9 214.040  11
   6   1  -4 11795.6 231.078   9
   6  -1  -3 8061.59 178.200   6
  -6   1   3 7701.67 152.488   3
   6  -1  -3 7961.35 173.626   2
   6   1  -3 8345.39 165.527  11
   6   1  -3 8127.70 174.762   9
   6   1  -2 16963.6 336.356   2
  -6   1   2 17196.4 315.438   3
   6  -1  -2 17091.7 330.378   6
   6  -1  -2 17694.0 333.840   2
   6   1  -2 16538.2 323.685  11
   6   1  -1 8479.02 184.912   2
  -6   1   1 8156.59 169.074   3
   6   1  -1 8071.81 174.840  11
   6  -1  -1 8494.36 181.298  11
   6   1  -1 8394.18 178.452   9
   6   1   0 13701.6 276.765   2
  -6   1   0 13368.9 267.110   3
   6   1   0 14023.9 272.508   9
   6   1   1 7794.01 172.033   2
  -6   1  -1 7376.62 167.969   3
   6   1   1 7637.65 171.119  11
   6  -1   1 7600.88 174.356  11
   6   1   1 7976.67 168.205   9
   6   1   2 108850. 1897.21   2
  -6   1  -2 106689. 1901.03   3
   6   1   2 107703. 1901.61  11
   6  -1   2 108134. 1905.20  11
   6   1   2 109524. 1891.47   9
   6   1   3 41218.4 760.153   2
  -6   1  -3 41420.3 772.447   3
   6   1   3 41707.2 770.206  11
   6  -1   3 43433.7 775.960  11
   6   1   3 41653.7 753.800   9
   6   1   4 78933.6 1422.37   2
   6   1   4 80985.5 1438.27  11
   6  -1   4 80512.0 1441.10  11
   6   1   4 81353.9 1414.46   9
   6   1   5 14808.6 312.808  11
   6  -1   5 14373.0 315.084  11
  -6   1  -5 14579.6 328.618   7
   6   1   6 360.549 36.3284  11
  -6   1  -6 415.894 42.7453   8
  -6   1  -6 347.322 40.3969   7
   6   1   7 2644.86 98.7707  11
  -6   1  -7 2748.56 118.015   7
  -6  -1  -7 2413.18 101.596  10
  -6   1  -7 2558.69 107.540   8
  -6   1  -8 13704.8 264.999  18
  -6  -1  -8 13694.2 261.323  27
  -6  -1  -8 13905.3 266.633  52
  -6   1  -8 13469.9 265.709  24
  -6   1  -8 14059.4 268.102  42
  -6  -1  -8 14000.9 271.218  42
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  -6   1  -8 14148.9 351.968  10
  -6   1  -8 14599.6 354.638   7
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  -6   1  -9 127.504 35.1037  10
  -6   1  -9 184.760 39.6681   7
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  -6   1  -9 194.253 19.6204  42
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   6   2 -16 36.8980 8.34021  37
   6   2 -16 32.4372 9.16390  36
   6   2 -15 24.2125 11.0907  20
   6   2 -15 13.3462 9.92412  37
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   6   2 -15 10.8514 10.6041  36
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   6   2 -14 15.3810 12.6389  37
   6  -2 -14 1.50214 9.52695  27
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   6   2 -14 21.8421 11.9539  20
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   6  -2 -13 4337.92 99.4569  47
   6  -2 -13 4457.02 103.281  48
   6  -2 -13 4463.33 101.117  38
   6   2 -13 4519.76 103.553  37
   6   2 -13 4603.50 103.833  32
   6   2 -13 4572.37 103.595  30
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   6  -2 -13 4560.35 104.763  28
   6  -2 -13 4388.87 104.186  43
   6  -2 -13 4382.38 98.2623  45
   6   2 -13 4485.27 104.255  20
   6   2 -13 4645.95 107.467  19
   6  -2 -13 4197.63 96.6558  53
   6  -2 -12 1038.33 40.3096  48
   6  -2 -12 1008.51 37.8480  47
   6  -2 -12 1056.38 41.3141  43
   6  -2 -12 1052.02 37.1325  45
   6  -2 -12 1029.94 38.6893  38
   6   2 -12 995.063 39.9824  37
   6  -2 -12 1085.59 41.1829  34
   6   2 -12 1014.20 41.2377  36
   6   2 -12 989.516 39.8831  30
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   6  -2 -12 989.888 35.9594  27
   6   2 -12 914.500 35.2327  23
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   6   2 -12 989.374 41.7213  19
   6   2 -11 3138.61 79.0030  54
   6  -2 -11 3015.40 75.8986  57
   6  -2 -11 2946.28 77.2093  50
   6  -2 -11 3032.44 78.2859  48
   6  -2 -11 2905.99 74.5489  47
   6  -2 -11 3138.18 79.4783  43
   6  -2 -11 2930.16 72.8595  45
   6  -2 -11 2968.58 75.0892  38
   6   2 -11 3004.83 72.9318  39
   6   2 -11 3011.34 79.4198  36
   6  -2 -11 3011.99 78.4887  34
   6  -2 -11 2943.81 75.8732  33
   6  -2 -11 2922.29 78.7179  28
   6  -2 -11 2890.02 72.9421  31
   6  -2 -11 2952.48 72.4536  27
   6   2 -11 3093.39 78.3655  20
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   6   2 -11 3139.27 76.7854  21
   6   2 -11 3149.27 81.7488  19
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   6  -2 -11 2976.88 77.0238  23
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   6   2 -10 3997.82 151.571  10
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   6  -2 -10 4006.16 137.945  12
   6   2 -10 4151.94 93.7772  15
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   6  -2  -9 9.63036 10.5560  13
   6   2  -9-12.8147 20.5609  10
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   6   2  -9 6.17298 9.29987  15
   6  -2  -8 694.606 49.2752  12
   6  -2  -8 744.201 29.4037  13
   6  -2  -8 700.957 53.4893   6
   6   2  -8 729.725 53.0784  10
   6   2  -8 649.435 46.5849   6
   6   2  -8 695.677 26.8917  15
   6  -2  -7 14823.2 326.329  12
   6  -2  -7 14825.5 275.828  13
   6   2  -7 14997.4 329.115  10
   6  -2  -7 15333.1 333.710   6
   6   2  -7 14480.4 301.570   9
   6   2  -7 15224.8 323.213   6
   6   2  -7 14950.5 272.325  15
   6   2  -6 494.701 33.4892   9
   6   2  -6 541.056 40.3453  10
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   6  -2  -6 554.652 29.9322   2
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   6   2  -5 1223.42 51.3710   9
   6  -2  -5 1172.76 57.8580  12
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   6  -2  -5 1003.35 42.7732   2
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   6   2  -4 78331.5 1324.98   9
   6  -2  -4 79875.5 1340.42  12
   6   2  -4 77527.8 1306.23  11
   6  -2  -4 79376.0 1333.58   6
   6  -2  -4 78928.2 1319.36   2
   6   2  -4 75961.3 1326.99   1
   6   2  -3 35566.1 634.137   9
   6   2  -3 34818.2 621.464  11
   6  -2  -3 35238.3 634.040   6
   6   2  -2 17039.8 328.308  11
   6  -2  -2 16398.2 327.750   6
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   6   2  -1 32978.6 608.533   9
   6   2  -1 33292.5 605.597  11
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   6  -2  -1 31926.9 595.714   6
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   6   2   0 300.865 26.4930   9
   6   2   0 307.052 26.6427  11
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   6  -2   0 373.661 21.5010   6
   6   2   1 19067.0 367.435   9
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   6   2   2 72.1297 18.7551  11
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   6   2   2 128.009 19.8941   9
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   6   2   3 757.426 39.1944   9
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   6   2   3 753.463 45.1670  11
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   6   2   4 4031.76 120.611  11
   6   2   4 4206.02 107.815   9
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  -6   2  -4 4017.55 126.403   7
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  -6   2  -4 3906.98 84.4602  14
  -6   2  -5 2607.67 102.669   7
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   6   2   5 2380.92 91.0550  11
  -6   2  -5 2374.90 57.2756  14
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  -6   2  -6 7066.00 207.483   8
   6   2   6 7469.43 192.547  11
  -6   2  -7 1879.10 99.0764   7
  -6   2  -7 1741.01 92.5251   8
   6   2   7 1840.13 83.3400  11
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  -6   2  -8 574.910 31.5787  18
  -6   2  -8 544.541 28.0632  40
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  -6   2  -8 604.337 61.1427   7
  -6   2  -8 481.617 57.1616  10
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   6   3 -16-1.79462 6.68922  37
   6   3 -15 42.1645 9.75510  30
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   6  -3 -15 40.7801 9.54057  47
   6   3 -15 36.9888 10.2028  20
   6   3 -15 36.2921 8.86838  32
   6   3 -15 32.3853 9.71028  37
   6   3 -15 46.0741 11.0193  36
   6   3 -14-2.89120 10.8686  37
   6   3 -14 12.8803 11.3165  36
   6   3 -14 3.66133 10.2598  32
   6  -3 -14 2.66649 10.4996  33
   6   3 -14 27.5054 11.1844  30
   6  -3 -14-0.52525 10.4927  38
   6  -3 -14 16.4097 10.3899  47
   6   3 -14 3.46226 10.3289  20
   6  -3 -14 3.65469 9.27220  45
   6   3 -13 894.219 35.2765  32
   6   3 -13 905.465 37.3728  36
   6  -3 -13 952.038 35.9405  33
   6  -3 -13 956.860 37.0230  28
   6   3 -13 901.336 35.8566  30
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   6  -3 -13 963.585 35.0865  38
   6  -3 -13 982.101 37.1119  48
   6  -3 -13 942.115 34.9947  47
   6   3 -13 862.696 35.5787  20
   6   3 -13 973.771 38.7392  19
   6  -3 -13 893.240 32.9801  45
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   6   3 -12 2667.50 66.2089  39
   6  -3 -12 2804.96 70.4484  38
   6   3 -12 2875.62 75.3663  36
   6  -3 -12 2587.46 69.0666  31
   6   3 -12 2734.53 73.2088  30
   6  -3 -12 2706.07 72.9745  28
   6  -3 -12 2632.98 66.1734  27
   6  -3 -12 2792.35 71.6332  47
   6  -3 -12 2730.36 72.8879  48
   6   3 -12 2750.31 72.0305  54
   6   3 -12 2698.05 72.2907  20
   6   3 -12 2808.75 75.7838  19
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   6   3 -11 967.187 37.6106  54
   6   3 -11 951.205 35.1103  23
   6  -3 -11 849.626 37.5560  48
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   6  -3 -11 868.066 33.8022  45
   6  -3 -11 850.797 35.3287  38
   6   3 -11 1000.27 39.8931  37
   6   3 -11 957.207 39.3240  36
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   6  -3 -11 839.520 36.7950  28
   6   3 -11 1055.82 38.5549  15
   6   3 -11 953.381 37.6154  20
   6   3 -11 899.692 39.1969  19
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   7  -8   3 348.699 20.4613  22
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   7   8   5 43.1206 9.68235  26
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   7   8   6 7.74010 6.96264  35
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   7   9  -5 335.988 14.5218  44
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   7  -9  -3 108.150 11.5877  22
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   8   0 -14 1369.06 43.0455  23
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   8   0 -12 292.502 23.4018  28
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   8   0 -12 295.667 24.3729  21
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   8   0 -11 55.6762 14.3597  48
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   8   0  -9 28.6884 19.9769   6
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   8   0  -7 73.9849 12.2433  13
   8   0  -7 22.9578 14.1696  12
   8   0  -6 3766.47 103.066  12
   8   0  -6 4462.75 132.761   6
   8   0  -5 3.09591 9.15263  12
   8   0  -5 1.75331 13.7495   6
   8   0  -4 55187.1 1010.11  11
   8   0  -4 58107.4 1031.50   2
   8   0  -4 57075.1 1034.42   6
   8   0  -3 39.2411 16.5063   2
   8   0  -3 48.7860 15.7632  11
   8   0  -2 883.393 45.2925  11
   8   0  -2 1109.80 51.8345   9
   8   0  -1 82.5841 19.0527   2
   8   0  -1 142.878 22.2787  11
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   8   0   0 3923.49 114.635   2
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   8   0   1 112.196 20.0101   2
   8   0   1-1.51885 15.5301  11
   8   0   2 172.053 24.7963   2
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   8   0   3-1.60537 13.4390   2
   8   0   3-3.61381 19.0843  11
   8   0   4 10509.7 250.442  11
   8   0   4 10242.9 238.964   2
   8   0   5 31.8959 22.8930  11
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   8   0   6 3402.09 125.259  11
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  -8   0  -7 9.54810 24.0724   7
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   8   1 -15 274.929 18.4609  32
   8   1 -15 315.597 18.8885  37
   8  -1 -14 4634.70 102.019  34
   8   1 -14 4675.70 105.164  36
   8   1 -14 4619.40 102.950  37
   8   1 -14 4679.90 104.730  20
   8  -1 -14 4589.22 101.543  23
   8   1 -14 4458.05 99.1401  23
   8  -1 -13 3204.73 75.5173  45
   8  -1 -13 3327.98 83.5963  34
   8   1 -13 3141.72 78.0028  34
   8   1 -13 3520.85 86.5026  36
   8  -1 -13 3545.56 82.9278  33
   8  -1 -13 3463.36 85.0805  32
   8   1 -13 3525.61 85.0550  30
   8  -1 -13 3470.13 85.9133  28
   8   1 -13 3151.35 77.2748  39
   8   1 -13 3437.83 84.5912  37
   8  -1 -13 3277.50 77.1714  47
   8  -1 -13 3615.39 85.2286  48
   8   1 -13 3424.50 85.1397  20
   8  -1 -13 3573.74 87.9253  21
   8   1 -13 3470.56 85.3658  21
   8   1 -13 3322.52 81.4580  23
   8  -1 -13 3506.96 84.2177  23
   8  -1 -12 2088.24 57.1438  41
   8  -1 -12 2006.52 58.7276  37
   8   1 -12 1923.70 55.0562  39
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   8  -1 -12 1987.89 60.1388  32
   8   1 -12 1940.34 60.1242  36
   8  -1 -12 2049.18 60.3795  34
   8   1 -12 1854.43 55.4444  34
   8  -1 -12 2044.11 57.5591  33
   8   1 -12 2013.01 60.5847  32
   8  -1 -12 2000.51 59.7679  30
   8   1 -12 1935.55 58.8435  30
   8   1 -12 1921.27 56.8029  28
   8  -1 -12 2125.36 62.1541  28
   8  -1 -12 2060.02 54.3742  47
   8  -1 -12 2106.70 60.4859  48
   8   1 -12 1964.27 57.8845  23
   8  -1 -12 2007.12 59.6714  23
   8   1 -12 1991.84 59.8289  20
   8   1 -12 2012.71 62.0736  19
   8  -1 -12 2064.07 62.9022  21
   8   1 -12 1932.77 59.5432  21
   8  -1 -11 55.3672 13.1237  41
   8  -1 -11 51.4371 14.3619  37
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   8   1 -11 63.3965 14.2455  28
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   8   1 -11 83.5972 15.1756  30
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   8   1 -11 46.6782 14.5086  20
   8   1 -11 51.3346 15.3797  19
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   8  -1 -11 48.2756 13.0479  49
   8  -1 -11 55.5430 11.6348  47
   8   1 -11 94.9646 13.9675  49
   8   1 -11 68.8243 13.7342  48
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   8  -1 -11 46.8442 26.9507   6
   8   1 -11 64.4136 26.3914   6
   8   1 -10 3415.43 84.1828  37
   8  -1 -10 3353.18 137.022   6
   8  -1 -10 3298.92 85.0596  28
   8   1 -10 3369.98 131.883   6
   8   1 -10 3549.07 87.2250  19
   8  -1 -10 3550.45 87.7972  21
   8  -1 -10 3478.86 84.7322  23
   8   1  -9 425.817 44.7845   6
   8  -1  -9 419.405 24.2693  13
   8  -1  -9 371.006 35.9923  12
   8  -1  -8 1037.59 65.8539   6
   8   1  -8 1114.13 67.3254   6
   8  -1  -8 922.099 53.0656  12
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   8  -1  -7 52.8123 20.7300   6
   8  -1  -7 21.0505 14.6327  12
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   8   1  -7 22.2968 9.77036  13
   8  -1  -6 1173.76 63.4628   6
   8   1  -6 1254.35 65.3804   6
   8  -1  -6 1136.29 54.4918   2
   8   1  -6 1095.85 45.2059   1
   8   1  -6 1293.52 58.8180   9
   8  -1  -6 1007.32 53.5137  12
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   8   1  -5 4725.26 129.229   9
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   8  -1  -4 14281.6 301.965   2
   8  -1  -4 14372.1 308.860   6
   8   1  -4 14960.1 303.717   9
   8   1  -4 14200.4 285.501  11
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   8  -1  -2 40729.7 777.499   2
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   8  -1   0 5636.90 147.644   2
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   8   1   0 5380.72 140.556  11
   8   1   1 2192.37 82.2638   2
   8  -1   1 2357.07 85.1149   2
   8   1   1 2268.80 77.9512   9
   8  -1   1 2190.89 84.4326  11
   8   1   2 5272.46 146.422   2
   8  -1   2 5742.27 153.482   2
   8   1   2 5491.01 141.917   9
   8   1   2 5484.83 150.047  11
   8  -1   2 5667.18 155.958  11
   8   1   3 4265.84 125.352   2
   8  -1   3 4147.54 128.060   2
   8   1   3 4099.83 116.629   9
   8   1   3 4367.69 131.368  11
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   8  -1   4 1557.30 72.2683   2
   8   1   4 1617.44 76.4291  11
   8  -1   4 1545.59 78.3232  11
   8  -1   5 338.701 35.8101   2
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   8   1   5 387.079 41.8776  11
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   8   2 -11 3198.74 80.6364  37
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   8  -2 -11 2878.84 72.5528  31
   8   2 -11 3212.13 80.2346  30
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   8  -2 -11 3046.43 79.5347  23
   8  -2 -11 2921.92 76.6782  57
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   8  -2 -10 27.1228 11.8464  38
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   8   2 -10 19.3099 13.2555  21
   8  -2 -10 57.9278 26.2951   6
   8   2 -10 48.6949 23.7441   6
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   8  -2 -10 35.6033 20.6683  12
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   8   2  -9 2852.07 116.066   6
   8  -2  -9 2847.96 123.474   6
   8   2  -8 1531.28 80.2611   6
   8  -2  -8 1505.13 76.8686  12
   8   2  -8 1494.30 42.6736  15
   8   2  -8 1446.87 66.7458   9
   8  -2  -7 6298.54 179.990   6
   8   2  -7 6158.71 175.146   6
   8   2  -7 5778.26 150.763   1
   8  -2  -7 6420.52 173.472  12
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   8  -2  -6 3892.75 125.443  12
   8  -2  -6 3864.85 85.6589  13
   8  -2  -6 3780.06 127.141   6
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   8   2  -6 3795.33 127.149   6
   8   2  -6 3392.55 107.743   1
   8   2  -6 3795.15 115.997   9
   8  -2  -5 226.942 15.9329  13
   8  -2  -5 215.191 29.5882  12
   8   2  -5 199.879 20.3014  11
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  18   2 -12 5.67741 4.83848  21
  18  -2 -11 191.522 10.7144  34
  18   2 -11 179.845 10.2322  23
  18  -2 -11 164.116 10.8302  28
  18   2 -10 185.292 12.8839  49
  18  -2 -10 155.475 11.6603  34
  18  -2 -10 151.185 12.8808  41
  18   2 -10 171.370 11.3510  23
  18  -2 -10 142.583 12.0119  28
  18  -2  -9 199.891 13.1873  34
  18   2  -9 194.464 14.5254  49
  18   2  -9 194.471 12.0334  23
  18  -2  -9 190.685 15.0231  41
  18  -2  -8 470.066 19.2148  34
  18  -2  -8 493.884 22.5700  41
  18  -2  -8 453.850 22.2410  56
  18   2  -8 448.932 21.2006  49
  18   2  -7-8.47107 10.2009  49
 -18  -2   7 6.95286 8.74211  40
  18  -2  -7 13.8057 10.1960  41
  18  -2  -7 9.12565 8.74974  13
  18  -2  -7 6.77266 11.3011  56
  18   2  -6 653.443 25.8448  49
  18  -2  -6 702.930 27.6192  41
 -18  -2   6 670.937 25.4414  40
  18  -2  -6 647.007 28.4098  56
 -18  -2   5 124.903 13.1686  24
  18  -2  -5 125.469 15.4986  56
 -18  -2   5 144.553 14.7093  40
  18   2  -5 119.354 13.3040  49
  18   2  -4 853.009 27.4439  49
 -18  -2   4 882.217 29.6124  24
  18  -2  -4 859.687 32.8920  56
  18   2  -4 846.200 29.0941  35
 -18   2   4 805.842 27.4149  40
 -18  -2   4 888.669 31.1391  40
 -18  -2   3 241.913 16.6684  24
  18  -2  -3 237.246 18.8978  56
 -18   2   3 235.343 15.7743  40
 -18  -2   3 266.794 17.8189  40
  18   2  -3 228.144 16.4923  35
 -18   2   2 196.947 15.4992  40
 -18  -2   2 195.291 15.7596  40
  18   2  -2 186.134 15.5841  35
 -18  -2   2 206.960 15.7748  24
 -18   2   1 189.593 14.7764  40
 -18  -2   1 181.093 14.8532  40
  18   2  -1 174.647 14.6224  35
 -18  -2   1 198.715 15.0737  24
 -18   2   0 80.4562 11.2219  40
 -18  -2   0 68.9115 10.8001  24
 -18   2  -1 595.603 23.1084  40
 -18  -2  -1 687.872 23.6539  24
 -18  -2  -1 650.840 22.9257  40
  18   2   1 649.548 22.6788  35
  18   2   2 5.66796 7.28224  35
 -18   2  -2-0.56629 7.23875  29
 -18   2  -2 4.71589 6.81976  40
 -18  -2  -2-0.26960 6.71672  40
 -18  -2  -2 0.30504 7.16729  24
 -18   2  -2 3.48286 6.84185  18
 -18  -2  -3 353.231 13.9670  42
 -18  -2  -3 384.956 14.0422  24
  18   3 -11 118.975 7.60230  49
  18  -3 -11 114.831 7.94549  28
  18   3 -11 97.3703 6.85708  21
  18   3 -10 28.2736 7.84979  49
  18   3 -10 16.8445 6.10498  23
  18  -3 -10 22.4370 7.41878  41
  18   3 -10 18.3393 7.54434  21
  18   3  -9 87.5820 10.0025  49
  18   3  -9 80.6412 8.51419  23
  18  -3  -9 93.6728 10.0852  57
  18  -3  -9 89.1471 10.0134  41
  18   3  -9 100.619 10.6065  21
  18   3  -8 25.7575 9.23952  49
  18  -3  -8 22.1417 8.91773  41
  18   3  -8 28.4714 7.97035  23
 -18  -3   8 19.7428 7.57840  40
  18   3  -7 33.7765 10.0289  49
  18  -3  -7 40.0276 9.51796  13
  18  -3  -7 35.1938 9.80452  41
 -18  -3   7 28.4477 8.93520  40
  18  -3  -6 18.4158 9.19017  13
  18  -3  -6 25.5291 9.56426  41
 -18  -3   6 13.8609 9.13386  40
 -18   3   5 572.677 21.9575  29
 -18  -3   5 548.476 22.7342  40
  18  -3  -5 562.929 21.6058  41
  18  -3  -5 493.743 21.5532  13
  18  -3  -4 355.313 17.8327  13
 -18  -3   4 433.588 20.4696  40
  18  -3  -3 42.9820 9.00240  13
  18   3  -3 42.4893 10.3535  35
 -18  -3   3 41.3096 10.7374  40
 -18  -3   3 61.4385 11.1096  24
  18   3  -2 24.4228 9.61773  35
 -18   3   2 29.2123 9.17948  40
 -18  -3   2 33.9743 9.93529  40
 -18  -3   2 32.7363 9.58305  24
 -18  -3   1 102.913 11.8137  24
 -18   3   1 93.3871 11.2009  40
  18   3  -1 112.905 11.7577  35
 -18   3   0 97.7364 11.2847  29
 -18  -3   0 85.6023 10.2813  40
 -18   3   0 76.7481 10.2507  40
 -18  -3   0 74.9258 10.1163  24
 -18  -3  -1 53.4866 8.83134  24
 -18   3  -1 44.1269 8.71853  40
 -18  -3  -1 46.2786 7.34588  40
 -18   3  -1 44.2491 8.35655  29
  18   3   1 52.2494 8.61850  35
  18   3   2 18.5468 5.97772  35
 -18   3  -2 14.9871 5.87693  29
 -18  -3  -2 15.0576 5.53404  42
 -18   3  -2 6.63879 5.37631  18
 -18   3  -2 7.74707 5.91094  40
  18  -4 -10 20.8147 4.34742  28
  18   4  -9 566.225 17.6237  49
  18  -4  -9 554.979 18.0017  28
  18  -4  -9 581.927 17.7867  57
  18   4  -8 36.0439 7.32198  21
  18   4  -8 46.1472 7.99773  49
  18   4  -8 31.6981 5.19299  23
 -18  -4   8 37.7014 5.91468  40
  18  -4  -7 3.32253 7.64408  57
 -18  -4   7 15.4179 7.04500  40
  18   4  -7 3.21272 7.20175  49
 -18  -4   6 118.398 10.6939  40
  18  -4  -6 104.838 11.5759  56
 -18  -4   5 438.701 18.3204  40
  18  -4  -5 448.118 19.6522  56
 -18  -4   4 147.502 12.2782  40
 -18  -4   4 147.767 11.0800  58
  18  -4  -4 132.015 13.0417  56
 -18   4   4 153.078 11.9655  29
 -18  -4   3 236.894 13.8202  24
 -18  -4   3 219.109 13.8770  40
 -18  -4   3 225.326 12.8061  58
  18  -4  -3 180.081 14.0251  56
 -18   4   3 219.078 13.8430  29
 -18  -4   2 195.269 12.3503  24
  18   4  -2 172.869 11.1000  35
  18  -4  -2 169.353 13.1389  56
 -18   4   2 189.261 12.7823  29
 -18   4   1 602.818 20.5802  29
  18   4  -1 544.510 18.3661  35
 -18  -4   1 577.392 19.6065  24
  18  -4  -1 597.945 20.6284  56
 -18  -4   1 549.792 18.7013  40
 -18  -4   0 8.52486 5.48570  40
  18   4   0 7.70571 6.15575  35
 -18   4   0 4.49923 6.58459  29
 -18   4   0 10.9598 6.67254  18
  18  -4   0 9.75551 6.85277  56
  18  -4   1-1.44885 4.84791  56
 -18  -4  -1 1.83856 4.46963  24
 -18   4  -1 3.67548 4.82513  18
  18   4   1 2.88808 4.56910  35
  18   5  -7 36.8863 4.88153  49
  18  -5  -7 43.3414 4.83823  57
 -18  -5   6 108.175 7.20343  40
  18  -5  -6 120.884 7.42148  57
  18   5  -6 104.929 6.94221  49
  18  -5  -6 102.821 6.58489  48
 -18  -5   5 17.3175 5.59024  40
  18  -5  -5 13.5708 5.12571  57
 -18  -5   5 13.6871 5.36259  24
  18   5  -5 14.9092 4.86959  49
  18  -5  -5 14.2347 4.82140  48
 -18  -5   4 743.477 19.3521  24
 -18  -5   4 791.237 19.8304  40
  18  -5  -3 3.99916 5.16317  56
 -18  -5   3 9.40935 5.19697  24
 -18  -5   2 276.673 9.80194  40
 -18  -5   2 283.589 10.4838  24
  19   0 -11-0.58454 5.76940  21
  19   0 -11 2.58364 5.67060  34
  19   0 -11 5.61788 5.00834  41
  19   0 -10 1.75490 7.23700  41
  19   0 -10 10.1813 7.18785  21
  19   0  -9 7.44140 8.39619  41
  19   0  -9 6.01882 7.94831  21
  19   0  -8 149.203 13.4350  21
  19   0  -7 9.22245 9.50712  21
  19   0  -7 6.63428 8.12929  49
 -19   0   5 7.85959 8.50477  40
 -19   0   4 358.958 18.0165  40
 -19   0   3 11.6183 9.01666  40
 -19   0   2 226.793 14.6112  40
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 -19   0   1-1.52626 8.47569  40
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 -19   0   0 39.3166 8.04666  24
 -19   0  -1-1.43793 6.81800  40
 -19   0  -1-0.22461 6.35652  24
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 -19   0  -2 329.734 12.5608  40
  19   1 -11 900.628 22.8795  21
  19  -1 -11 813.517 20.7765  34
  19   1 -11 885.377 22.8319  34
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  19  -1 -10 1117.42 27.5177  34
  19   1  -9 392.926 16.6240  49
  19  -1  -9 372.374 14.9773  21
  19   1  -9 409.688 18.3749  21
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  19   1  -9 401.100 17.7036  41
  19  -1  -9 433.278 18.5445  41
  19  -1  -8 584.305 20.4878  21
  19   1  -8 658.286 24.6361  21
  19   1  -8 632.139 22.1169  49
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  19  -1  -7 760.592 24.1043  21
  19   1  -7 815.015 25.3803  49
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  19   1  -6 169.616 12.2106  49
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  19  -1  -4 266.579 16.3156  56
 -19   1   3 109.309 11.4481  40
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 -19   1   1 110.303 11.1036  40
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 -19   1  -1-1.08654 6.66556  40
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  19   2  -9 154.000 10.5302  49
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  19  -2  -7 11.2138 8.71680  41
  19   2  -7 5.64505 8.30265  49
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  19  -2  -6 6.89815 9.06687  41
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  19   2  -2 1392.32 35.6530  35
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  19   2  -1 101.969 9.94694  35
 -19   2   1 97.6235 10.4530  40
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  19  -2  -1 83.9283 10.3551  56
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 -19  -2  -1 1.86720 5.70231  24
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  19  -2   1 5.27121 5.34067  56
  19   3  -9 112.867 8.16819  21
  19  -3  -9 110.306 6.86959  57
  19   3  -9 124.170 8.07921  49
  19  -3  -9 123.028 8.32272  28
  19  -3  -8 267.769 12.0616  41
  19   3  -8 271.650 12.9705  21
  19  -3  -8 275.694 12.3659  57
  19   3  -8 261.997 12.1788  49
  19  -3  -7 17.9551 6.77348  41
 -19  -3   7 9.44755 5.63790  40
  19   3  -7 19.2149 7.18680  49
  19  -3  -6 9.77769 6.09641  41
 -19  -3   6 8.30909 6.94732  40
  19   3  -6 11.6443 6.91506  49
  19   3  -5 410.378 14.5143  49
 -19  -3   5 451.778 15.9880  24
 -19   3   5 437.045 15.3217  29
 -19  -3   4 89.7418 9.13335  24
 -19   3   4 80.0989 9.67137  29
 -19  -3   4 82.9411 9.81534  40
 -19  -3   3 1123.61 30.0259  24
 -19   3   3 1208.51 31.1477  29
 -19  -3   3 1182.46 31.3423  40
 -19   3   2 238.344 13.5329  29
  19   3  -2 219.258 11.5735  35
 -19  -3   2 209.223 12.1075  24
 -19  -3   2 235.799 12.5371  40
  19   3  -1 438.420 15.2141  35
 -19  -3   1 417.969 15.5182  24
 -19   3   1 471.706 16.4038  29
 -19  -3   0 128.220 7.50681  40
 -19  -3   0 122.051 7.99053  24
 -19   3   0 131.727 8.44906  29
  19  -4  -7 206.954 9.18381  57
  19  -4  -6 10.8062 5.20362  57
 -19  -4   6 10.2631 4.60519  40
  19   4  -6 7.42696 4.67417  21
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  19  -4  -5 190.747 10.3777  56
 -19  -4   4 476.315 14.8711  40
  19  -4  -4 470.994 15.5687  56
 -19  -4   3 458.634 14.2779  40
  19  -4  -3 452.763 14.7730  56
 -19  -4   2 7.13490 4.29931  24
  19  -4  -2 14.0127 4.89068  56
  20   0  -9 0.91157 4.68185  34
  20   0  -8 0.27535 6.85237  41
  20   0  -8 6.24315 5.62476  21
  20   0  -7-0.30926 7.40599  41
  20   0  -7 1.51829 6.21449  21
  20   0  -6 441.378 15.6102  21
  20   0  -5 6.51757 6.50905  21
 -20   0   4-5.45020 6.76832  40
 -20   0   3-4.98463 6.69848  40
 -20   0   2 253.580 12.3512  40
 -20   0   1 3.33095 5.74531  40
 -20   0   0 70.6620 6.24271  40
  20   1  -9 71.0433 6.24014  41
  20   1  -9 79.5008 6.91538  21
  20  -1  -8 57.5309 7.75040  41
  20   1  -8 49.5155 7.51657  41
  20   1  -8 61.6333 7.65100  21
  20  -1  -7 2.48100 6.82825  41
  20   1  -7 0.79541 7.04737  21
  20  -1  -6 289.648 13.9963  41
  20   1  -6 276.486 13.9225  21
  20  -1  -5 311.315 13.9079  41
 -20  -1   5 294.393 12.4065  40
  20  -1  -4 267.089 12.2609  41
 -20  -1   4 296.009 13.2817  40
 -20   1   3 6.13607 6.00197  40
 -20  -1   3-0.76541 6.48709  40
 -20   1   2 393.570 14.2481  40
 -20  -1   2 428.022 16.0873  40
 -20   1   1 35.6105 6.33512  40
 -20  -1   1 31.5689 6.43572  40
 -20  -1   0 39.4108 4.97927  40
  20  -2  -8 12.4622 4.62901  41
  20   2  -8 12.4728 4.34759  41
  20   2  -8 13.2846 5.42971  21
  20  -2  -7 272.900 11.0797  41
  20   2  -7 273.366 12.6643  21
  20  -2  -6 103.835 7.45046  41
  20   2  -6 113.787 9.52387  21
 -20  -2   5 437.463 14.4669  40
  20  -2  -5 440.099 15.7007  56
 -20   2   4 284.419 11.9698  29
 -20  -2   4 285.767 12.1870  40
  20  -2  -4 264.707 12.0470  56
 -20  -2   3 422.642 14.9097  40
  20  -2  -3 398.089 14.2936  56
 -20  -2   2 169.869 9.37031  40
  20  -2  -2 149.966 8.17815  56
 -20   2   1 276.964 10.0696  29
 -20  -2   1 232.201 9.36923  40
  20  -3  -6 7.24220 3.69109  57
  20  -3  -4 110.278 6.79839  56
   0   0   0    0.00    0.00   0
TITL Herges169a_300_d_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  16.428985   8.059607  13.723242  90.0000 106.7581  90.0000
ZERR    4.00   0.000236   0.000097   0.000164   0.0000   0.0014   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 80.00 56.00 16.00 16.00
REM  CrysAlisPro recorded range (K): Min=299.9; max=300.0; aver:300.0
TEMP 27
TREF
HKLF 4
END
;
_shelx_hkl_checksum              99999
_shelx_res_file
;
TITL wit_herges169_auto_a.res in P2(1)/c
    herges169a_300_d.res
    created by SHELXL-2018/3 at 14:33:50 on 28-Mar-2025
REM Old TITL wit_Herges169_auto in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.355, Rweak 0.245, Alpha 0.043, Orientation as input
REM Formula found by SHELXT: C19 N5 O4
CELL 1.54184 16.428985 8.059607 13.723242 90 106.7581 90
ZERR 4 0.000236 0.000097 0.000164 0 0.0014 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 80 56 16 16
EQIV $1 1-X,-Y,1-Z
L.S. 10
PLAN  5
TEMP 23
HTAB C20 N1_$1
CONF
MPLA C1 C2 C3 C4 N3 C5 C6 C7 C8 O1 O2
MPLA C11 C12 C13 C14 N4 C15 C16 C17 C18 O3 O4
BOND $H
HTAB
list 4
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\Herges169a_300_d.hkl">
REM </olex2.extras>
WGHT    0.052300    0.280400
EXTI    0.001717
FVAR       5.29351   0.74493   0.60098
N1    3    0.761227    0.025297    0.618123    11.00000    0.07960    0.05355 =
         0.06449    0.01040    0.01303    0.00530
N2    3    0.830045    0.098311    0.628471    11.00000    0.07375    0.05713 =
         0.06038    0.00604    0.00765    0.00848
C1    1    0.830342    0.257420    0.579823    11.00000    0.05418    0.05388 =
         0.05258    0.00099    0.00540    0.00407
C2    1    0.871399    0.259362    0.504145    11.00000    0.05624    0.05960 =
         0.05751   -0.00540    0.00918    0.00902
AFIX  43
H2    2    0.893926    0.163217    0.484767    11.00000   -1.20000
AFIX   0
C3    1    0.877135    0.409226    0.459490    11.00000    0.04856    0.06651 =
         0.05193   -0.00392    0.00893    0.00217
C4    1    0.921172    0.454689    0.382507    11.00000    0.05157    0.08338 =
         0.05463   -0.00172    0.01002    0.00253
O1    4    0.962893    0.367292    0.344565    11.00000    0.08277    0.10948 =
         0.07536   -0.00252    0.03514    0.01675
N3    3    0.906829    0.623175    0.365060    11.00000    0.05743    0.08183 =
         0.06234    0.00826    0.01498   -0.00632
C5    1    0.859998    0.691449    0.425262    11.00000    0.05489    0.06676 =
         0.06265    0.00418    0.00974   -0.00439
O2    4    0.838075    0.835482    0.423748    11.00000    0.09471    0.06319 =
         0.09087    0.01180    0.02858   -0.00155
C6    1    0.842789    0.552600    0.487432    11.00000    0.04809    0.05785 =
         0.05573   -0.00023    0.00867   -0.00093
C7    1    0.804318    0.551113    0.564134    11.00000    0.05348    0.05217 =
         0.05871   -0.00435    0.01304    0.00130
AFIX  43
H7    2    0.781944    0.648116    0.582664    11.00000   -1.20000
AFIX   0
C8    1    0.799316    0.401610    0.613894    11.00000    0.05295    0.05663 =
         0.05169   -0.00295    0.00945    0.00026
C9    1    0.767533    0.403753    0.706565    11.00000    0.07789    0.06618 =
         0.05363   -0.00733    0.01836   -0.00047
AFIX  23
H9A   2    0.750474    0.516544    0.715700    11.00000   -1.20000
H9B   2    0.815176    0.377276    0.765100    11.00000   -1.20000
AFIX   0
C10   1    0.694525    0.290132    0.709053    11.00000    0.10167    0.07466 =
         0.05386   -0.00542    0.03250   -0.01549
AFIX  23
H10A  2    0.717056    0.197918    0.754194    11.00000   -1.20000
H10B  2    0.655912    0.350875    0.737728    11.00000   -1.20000
AFIX   0
C11   1    0.644782    0.221836    0.607062    11.00000    0.07460    0.05099 =
         0.05558   -0.00016    0.03079   -0.00895
C12   1    0.563141    0.276679    0.557435    11.00000    0.07243    0.04607 =
         0.06836   -0.00635    0.04002   -0.00618
AFIX  43
H12   2    0.536512    0.355374    0.587290    11.00000   -1.20000
AFIX   0
C13   1    0.522469    0.211754    0.462865    11.00000    0.06088    0.03929 =
         0.06612    0.00185    0.03230   -0.00248
C14   1    0.435866    0.242156    0.394867    11.00000    0.06079    0.04183 =
         0.08359    0.00485    0.03246   -0.00281
O3    4    0.381132    0.332196    0.407841    11.00000    0.06561    0.05977 =
         0.12329   -0.00161    0.04038    0.00780
N4    3    0.427711    0.142061    0.310002    11.00000    0.06057    0.04880 =
         0.07193    0.00751    0.01746   -0.00185
C15   1    0.501201    0.053428    0.316129    11.00000    0.06699    0.04536 =
         0.05840    0.00420    0.02403   -0.00212
O4    4    0.511658   -0.037560    0.251205    11.00000    0.08976    0.07394 =
         0.06217   -0.01236    0.02207    0.00457
C16   1    0.561387    0.095678    0.416537    11.00000    0.06157    0.04017 =
         0.05500    0.00219    0.02653   -0.00143
C17   1    0.641276    0.035701    0.464714    11.00000    0.06591    0.04333 =
         0.05817    0.00065    0.02629    0.00369
AFIX  43
H17   2    0.666937   -0.044650    0.434837    11.00000   -1.20000
AFIX   0
C18   1    0.681827    0.100910    0.560181    11.00000    0.06691    0.04557 =
         0.05479    0.00661    0.02092   -0.00147
C19   1    0.937711    0.717110    0.292260    11.00000    0.07142    0.10917 =
         0.06810    0.01759    0.01820   -0.01401
AFIX 127
H19A  2    0.951253    0.828131    0.316967    21.00000   -1.50000
H19B  2    0.894512    0.720415    0.227977    21.00000   -1.50000
H19C  2    0.987726    0.664703    0.283848    21.00000   -1.50000
H19D  2    0.937741    0.647368    0.235561   -21.00000   -1.50000
H19E  2    0.994482    0.755084    0.324552   -21.00000   -1.50000
H19F  2    0.901268    0.810796    0.268680   -21.00000   -1.50000
AFIX   0
C20   1    0.354816    0.145681    0.220186    11.00000    0.07248    0.07127 =
         0.09039    0.01532    0.00377   -0.00762
AFIX 127
H20A  2    0.363199    0.067773    0.171044    31.00000   -1.50000
H20B  2    0.348438    0.255177    0.191437    31.00000   -1.50000
H20C  2    0.304558    0.116489    0.238622    31.00000   -1.50000
H20D  2    0.314264    0.225187    0.229692   -31.00000   -1.50000
H20E  2    0.329025    0.037782    0.209298   -31.00000   -1.50000
H20F  2    0.372905    0.176470    0.162113   -31.00000   -1.50000
AFIX   0
HKLF 4
REM  wit_herges169_auto_a.res in P2(1)/c
REM wR2 = 0.1090, GooF = S = 1.061, Restrained GooF = 1.061 for all data
REM R1 = 0.0393 for 3529 Fo > 4sig(Fo) and 0.0411 for all 3738 data
REM 258 parameters refined using 0 restraints
END
WGHT      0.0511      0.2803
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak  0.148,  deepest hole -0.156,  1-sigma level  0.031
Q1    1   0.8613  0.6322  0.4796  11.00000  0.05    0.15
Q2    1   0.8771  0.4873  0.4924  11.00000  0.05    0.13
Q3    1   0.8778  0.7768  0.4686  11.00000  0.05    0.13
Q4    1   0.7830  0.3930  0.6517  11.00000  0.05    0.13
Q5    1   0.8924  0.4273  0.4257  11.00000  0.05    0.13
;
_shelx_res_checksum              17714
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
N N1 0.76123(9) 0.02530(15) 0.61812(9) 0.0675(3) Uani d 1 . .
N N2 0.83005(8) 0.09831(15) 0.62847(9) 0.0662(3) Uani d 1 . .
C C1 0.83034(8) 0.25742(16) 0.57982(10) 0.0556(3) Uani d 1 . .
C C2 0.87140(8) 0.25936(17) 0.50414(10) 0.0593(3) Uani d 1 . .
H H2 0.893926 0.163217 0.484767 0.071 Uiso calc 1 . .
C C3 0.87714(8) 0.40923(17) 0.45949(10) 0.0568(3) Uani d 1 . .
C C4 0.92117(8) 0.4547(2) 0.38251(10) 0.0643(3) Uani d 1 . .
O O1 0.96289(8) 0.36729(17) 0.34456(9) 0.0866(4) Uani d 1 . .
N N3 0.90683(7) 0.62318(17) 0.36506(9) 0.0677(3) Uani d 1 . .
C C5 0.86000(9) 0.69145(19) 0.42526(11) 0.0629(3) Uani d 1 . .
O O2 0.83808(8) 0.83548(14) 0.42375(9) 0.0825(3) Uani d 1 . .
C C6 0.84279(8) 0.55260(16) 0.48743(10) 0.0552(3) Uani d 1 . .
C C7 0.80432(8) 0.55111(16) 0.56413(10) 0.0554(3) Uani d 1 . .
H H7 0.781944 0.648116 0.582664 0.067 Uiso calc 1 . .
C C8 0.79932(8) 0.40161(16) 0.61389(10) 0.0549(3) Uani d 1 . .
C C9 0.76753(10) 0.40375(19) 0.70657(11) 0.0660(4) Uani d 1 . .
H H9A 0.750474 0.516544 0.715700 0.079 Uiso calc 1 . .
H H9B 0.815176 0.377276 0.765100 0.079 Uiso calc 1 . .
C C10 0.69453(12) 0.2901(2) 0.70905(11) 0.0746(4) Uani d 1 . .
H H10A 0.717056 0.197918 0.754194 0.090 Uiso calc 1 . .
H H10B 0.655912 0.350875 0.737728 0.090 Uiso calc 1 . .
C C11 0.64478(9) 0.22184(16) 0.60706(10) 0.0579(3) Uani d 1 . .
C C12 0.56314(9) 0.27668(15) 0.55744(11) 0.0582(3) Uani d 1 . .
H H12 0.536512 0.355374 0.587290 0.070 Uiso calc 1 . .
C C13 0.52247(8) 0.21175(14) 0.46287(10) 0.0525(3) Uani d 1 . .
C C14 0.43587(9) 0.24216(15) 0.39487(12) 0.0596(3) Uani d 1 . .
O O3 0.38113(7) 0.33220(13) 0.40784(10) 0.0801(3) Uani d 1 . .
N N4 0.42771(7) 0.14206(13) 0.31000(9) 0.0608(3) Uani d 1 . .
C C15 0.50120(9) 0.05343(15) 0.31613(10) 0.0557(3) Uani d 1 . .
O O4 0.51166(8) -0.03756(14) 0.25120(8) 0.0753(3) Uani d 1 . .
C C16 0.56139(8) 0.09568(14) 0.41654(9) 0.0502(3) Uani d 1 . .
C C17 0.64128(8) 0.03570(15) 0.46471(10) 0.0540(3) Uani d 1 . .
H H17 0.666937 -0.044650 0.434837 0.065 Uiso calc 1 . .
C C18 0.68183(9) 0.10091(15) 0.56018(10) 0.0551(3) Uani d 1 . .
C C19 0.93771(11) 0.7171(3) 0.29226(13) 0.0833(5) Uani d 1 . .
H H19A 0.951253 0.828131 0.316967 0.125 Uiso calc 0.74(3) . .
H H19B 0.894512 0.720415 0.227977 0.125 Uiso calc 0.74(3) . .
H H19C 0.987726 0.664703 0.283848 0.125 Uiso calc 0.74(3) . .
H H19D 0.937741 0.647368 0.235561 0.125 Uiso calc 0.26(3) . .
H H19E 0.994482 0.755084 0.324552 0.125 Uiso calc 0.26(3) . .
H H19F 0.901268 0.810796 0.268680 0.125 Uiso calc 0.26(3) . .
C C20 0.35482(11) 0.1457(2) 0.22019(14) 0.0822(5) Uani d 1 . .
H H20A 0.363199 0.067773 0.171044 0.123 Uiso calc 0.60(2) . .
H H20B 0.348438 0.255177 0.191437 0.123 Uiso calc 0.60(2) . .
H H20C 0.304558 0.116489 0.238622 0.123 Uiso calc 0.60(2) . .
H H20D 0.314264 0.225187 0.229692 0.123 Uiso calc 0.40(2) . .
H H20E 0.329025 0.037782 0.209298 0.123 Uiso calc 0.40(2) . .
H H20F 0.372905 0.176470 0.162113 0.123 Uiso calc 0.40(2) . .
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
N1 0.0796(8) 0.0536(6) 0.0645(7) 0.0053(6) 0.0130(6) 0.0104(5)
N2 0.0737(7) 0.0571(6) 0.0604(6) 0.0085(6) 0.0077(5) 0.0060(5)
C1 0.0542(6) 0.0539(7) 0.0526(6) 0.0041(5) 0.0054(5) 0.0010(5)
C2 0.0562(7) 0.0596(7) 0.0575(7) 0.0090(6) 0.0092(5) -0.0054(6)
C3 0.0486(6) 0.0665(8) 0.0519(6) 0.0022(5) 0.0089(5) -0.0039(6)
C4 0.0516(7) 0.0834(10) 0.0546(7) 0.0025(6) 0.0100(5) -0.0017(6)
O1 0.0828(7) 0.1095(9) 0.0754(7) 0.0168(7) 0.0351(6) -0.0025(6)
N3 0.0574(6) 0.0818(8) 0.0623(7) -0.0063(6) 0.0150(5) 0.0083(6)
C5 0.0549(7) 0.0668(8) 0.0626(8) -0.0044(6) 0.0097(6) 0.0042(6)
O2 0.0947(8) 0.0632(7) 0.0909(8) -0.0015(6) 0.0286(6) 0.0118(5)
C6 0.0481(6) 0.0578(7) 0.0557(7) -0.0009(5) 0.0087(5) -0.0002(5)
C7 0.0535(6) 0.0522(7) 0.0587(7) 0.0013(5) 0.0130(5) -0.0044(5)
C8 0.0530(6) 0.0566(7) 0.0517(6) 0.0003(5) 0.0094(5) -0.0029(5)
C9 0.0779(9) 0.0662(8) 0.0536(7) -0.0005(7) 0.0184(6) -0.0073(6)
C10 0.1017(12) 0.0747(9) 0.0539(7) -0.0155(8) 0.0325(8) -0.0054(7)
C11 0.0746(8) 0.0510(7) 0.0556(7) -0.0089(6) 0.0308(6) -0.0002(5)
C12 0.0724(8) 0.0461(6) 0.0684(8) -0.0062(5) 0.0400(7) -0.0063(5)
C13 0.0609(7) 0.0393(5) 0.0661(7) -0.0025(5) 0.0323(6) 0.0019(5)
C14 0.0608(7) 0.0418(6) 0.0836(9) -0.0028(5) 0.0325(7) 0.0048(6)
O3 0.0656(6) 0.0598(6) 0.1233(10) 0.0078(5) 0.0404(6) -0.0016(6)
N4 0.0606(6) 0.0488(5) 0.0719(7) -0.0019(5) 0.0175(5) 0.0075(5)
C15 0.0670(7) 0.0454(6) 0.0584(7) -0.0021(5) 0.0240(6) 0.0042(5)
O4 0.0898(7) 0.0739(7) 0.0622(6) 0.0046(5) 0.0221(5) -0.0124(5)
C16 0.0616(7) 0.0402(5) 0.0550(6) -0.0014(5) 0.0265(5) 0.0022(5)
C17 0.0659(7) 0.0433(6) 0.0582(7) 0.0037(5) 0.0263(6) 0.0006(5)
C18 0.0669(7) 0.0456(6) 0.0548(6) -0.0015(5) 0.0209(5) 0.0066(5)
C19 0.0714(9) 0.1092(14) 0.0681(9) -0.0140(9) 0.0182(7) 0.0176(9)
C20 0.0725(9) 0.0713(9) 0.0904(11) -0.0076(8) 0.0038(8) 0.0153(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'
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
N2 N1 C18 . . 120.45(11) ?
N1 N2 C1 . . 119.33(11) ?
C2 C1 N2 . . 114.91(12) ?
C2 C1 C8 . . 122.71(12) ?
C8 C1 N2 . . 122.07(12) ?
C1 C2 H2 . . 121.5 ?
C3 C2 C1 . . 117.02(12) ?
C3 C2 H2 . . 121.5 ?
C2 C3 C4 . . 130.16(13) ?
C2 C3 C6 . . 121.65(12) ?
C6 C3 C4 . . 108.11(12) ?
O1 C4 C3 . . 128.19(15) ?
O1 C4 N3 . . 126.08(15) ?
N3 C4 C3 . . 105.69(12) ?
C4 N3 C5 . . 112.29(12) ?
C4 N3 C19 . . 123.49(14) ?
C5 N3 C19 . . 124.21(15) ?
N3 C5 C6 . . 105.81(12) ?
O2 C5 N3 . . 125.38(14) ?
O2 C5 C6 . . 128.80(14) ?
C3 C6 C5 . . 108.01(12) ?
C7 C6 C3 . . 121.17(12) ?
C7 C6 C5 . . 130.76(12) ?
C6 C7 H7 . . 120.5 ?
C6 C7 C8 . . 119.06(12) ?
C8 C7 H7 . . 120.5 ?
C1 C8 C9 . . 122.57(12) ?
C7 C8 C1 . . 118.22(12) ?
C7 C8 C9 . . 119.03(12) ?
C8 C9 H9A . . 107.6 ?
C8 C9 H9B . . 107.6 ?
C8 C9 C10 . . 118.71(12) ?
H9A C9 H9B . . 107.1 ?
C10 C9 H9A . . 107.6 ?
C10 C9 H9B . . 107.6 ?
C9 C10 H10A . . 108.6 ?
C9 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.5 ?
C11 C10 C9 . . 114.84(11) ?
C11 C10 H10A . . 108.6 ?
C11 C10 H10B . . 108.6 ?
C12 C11 C10 . . 121.83(13) ?
C12 C11 C18 . . 118.83(12) ?
C18 C11 C10 . . 119.34(14) ?
C11 C12 H12 . . 120.7 ?
C13 C12 C11 . . 118.52(12) ?
C13 C12 H12 . . 120.7 ?
C12 C13 C14 . . 130.32(12) ?
C12 C13 C16 . . 121.65(12) ?
C16 C13 C14 . . 108.01(11) ?
O3 C14 C13 . . 128.89(14) ?
O3 C14 N4 . . 125.15(14) ?
N4 C14 C13 . . 105.96(11) ?
C14 N4 C20 . . 123.81(13) ?
C15 N4 C14 . . 112.12(11) ?
C15 N4 C20 . . 123.64(13) ?
N4 C15 C16 . . 105.88(11) ?
O4 C15 N4 . . 125.27(13) ?
O4 C15 C16 . . 128.85(13) ?
C13 C16 C15 . . 107.96(11) ?
C17 C16 C13 . . 121.25(12) ?
C17 C16 C15 . . 130.75(11) ?
C16 C17 H17 . . 121.6 ?
C16 C17 C18 . . 116.84(11) ?
C18 C17 H17 . . 121.6 ?
C11 C18 N1 . . 118.79(12) ?
C17 C18 N1 . . 117.92(12) ?
C17 C18 C11 . . 122.85(13) ?
N3 C19 H19A . . 109.5 ?
N3 C19 H19B . . 109.5 ?
N3 C19 H19C . . 109.5 ?
N3 C19 H19D . . 109.5 ?
N3 C19 H19E . . 109.5 ?
N3 C19 H19F . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19A C19 H19D . . 141.1 ?
H19A C19 H19E . . 56.3 ?
H19A C19 H19F . . 56.3 ?
H19B C19 H19C . . 109.5 ?
H19B C19 H19D . . 56.3 ?
H19B C19 H19E . . 141.1 ?
H19B C19 H19F . . 56.3 ?
H19C C19 H19D . . 56.3 ?
H19C C19 H19E . . 56.3 ?
H19C C19 H19F . . 141.1 ?
H19D C19 H19E . . 109.5 ?
H19D C19 H19F . . 109.5 ?
H19E C19 H19F . . 109.5 ?
N4 C20 H20A . . 109.5 ?
N4 C20 H20B . . 109.5 ?
N4 C20 H20C . . 109.5 ?
N4 C20 H20D . . 109.5 ?
N4 C20 H20E . . 109.5 ?
N4 C20 H20F . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20A C20 H20D . . 141.1 ?
H20A C20 H20E . . 56.3 ?
H20A C20 H20F . . 56.3 ?
H20B C20 H20C . . 109.5 ?
H20B C20 H20D . . 56.3 ?
H20B C20 H20E . . 141.1 ?
H20B C20 H20F . . 56.3 ?
H20C C20 H20D . . 56.3 ?
H20C C20 H20E . . 56.3 ?
H20C C20 H20F . . 141.1 ?
H20D C20 H20E . . 109.5 ?
H20D C20 H20F . . 109.5 ?
H20E C20 H20F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 N2 . 1.2458(17) ?
N1 C18 . 1.4516(18) ?
N2 C1 . 1.4464(17) ?
C1 C2 . 1.3920(19) ?
C1 C8 . 1.4023(18) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.370(2) ?
C3 C4 . 1.4881(19) ?
C3 C6 . 1.3876(18) ?
C4 O1 . 1.2012(18) ?
C4 N3 . 1.387(2) ?
N3 C5 . 1.3942(19) ?
N3 C19 . 1.4564(19) ?
C5 O2 . 1.2138(18) ?
C5 C6 . 1.4830(19) ?
C6 C7 . 1.3752(19) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.3990(18) ?
C8 C9 . 1.5077(19) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 C10 . 1.517(2) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10 C11 . 1.507(2) ?
C11 C12 . 1.390(2) ?
C11 C18 . 1.4000(18) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.3800(19) ?
C13 C14 . 1.4797(19) ?
C13 C16 . 1.3866(16) ?
C14 O3 . 1.2080(16) ?
C14 N4 . 1.3911(19) ?
N4 C15 . 1.3844(17) ?
N4 C20 . 1.450(2) ?
C15 O4 . 1.2039(16) ?
C15 C16 . 1.4855(18) ?
C16 C17 . 1.3759(18) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.3904(18) ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C19 H19D . 0.9600 ?
C19 H19E . 0.9600 ?
C19 H19F . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C20 H20D . 0.9600 ?
C20 H20E . 0.9600 ?
C20 H20F . 0.9600 ?
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
N1 N2 C1 C2 . . . . -114.90(15) ?
N1 N2 C1 C8 . . . . 71.39(17) ?
N2 N1 C18 C11 . . . . -80.49(17) ?
N2 N1 C18 C17 . . . . 106.88(15) ?
N2 C1 C2 C3 . . . . -176.74(11) ?
N2 C1 C8 C7 . . . . 178.19(12) ?
N2 C1 C8 C9 . . . . 3.17(19) ?
C1 C2 C3 C4 . . . . 175.54(12) ?
C1 C2 C3 C6 . . . . -0.71(19) ?
C1 C8 C9 C10 . . . . -58.56(19) ?
C2 C1 C8 C7 . . . . 4.97(19) ?
C2 C1 C8 C9 . . . . -170.05(12) ?
C2 C3 C4 O1 . . . . -1.6(2) ?
C2 C3 C4 N3 . . . . -179.52(13) ?
C2 C3 C6 C5 . . . . 179.92(11) ?
C2 C3 C6 C7 . . . . 2.54(19) ?
C3 C4 N3 C5 . . . . 1.69(15) ?
C3 C4 N3 C19 . . . . -178.53(13) ?
C3 C6 C7 C8 . . . . -0.57(18) ?
C4 C3 C6 C5 . . . . 2.94(14) ?
C4 C3 C6 C7 . . . . -174.45(11) ?
C4 N3 C5 O2 . . . . -179.05(14) ?
C4 N3 C5 C6 . . . . 0.05(15) ?
O1 C4 N3 C5 . . . . -176.34(14) ?
O1 C4 N3 C19 . . . . 3.4(2) ?
N3 C5 C6 C3 . . . . -1.92(14) ?
N3 C5 C6 C7 . . . . 175.13(13) ?
C5 C6 C7 C8 . . . . -177.28(13) ?
O2 C5 C6 C3 . . . . 177.14(15) ?
O2 C5 C6 C7 . . . . -5.8(2) ?
C6 C3 C4 O1 . . . . 175.09(14) ?
C6 C3 C4 N3 . . . . -2.88(14) ?
C6 C7 C8 C1 . . . . -3.02(18) ?
C6 C7 C8 C9 . . . . 172.18(12) ?
C7 C8 C9 C10 . . . . 126.47(15) ?
C8 C1 C2 C3 . . . . -3.08(19) ?
C8 C9 C10 C11 . . . . -16.6(2) ?
C9 C10 C11 C12 . . . . -107.59(16) ?
C9 C10 C11 C18 . . . . 71.79(18) ?
C10 C11 C12 C13 . . . . 178.17(12) ?
C10 C11 C18 N1 . . . . 9.94(18) ?
C10 C11 C18 C17 . . . . -177.82(12) ?
C11 C12 C13 C14 . . . . 177.76(11) ?
C11 C12 C13 C16 . . . . -0.71(18) ?
C12 C11 C18 N1 . . . . -170.67(11) ?
C12 C11 C18 C17 . . . . 1.58(18) ?
C12 C13 C14 O3 . . . . 0.0(2) ?
C12 C13 C14 N4 . . . . -179.03(12) ?
C12 C13 C16 C15 . . . . -179.44(11) ?
C12 C13 C16 C17 . . . . 2.41(18) ?
C13 C14 N4 C15 . . . . -1.29(13) ?
C13 C14 N4 C20 . . . . -174.09(12) ?
C13 C16 C17 C18 . . . . -2.00(17) ?
C14 C13 C16 C15 . . . . 1.79(13) ?
C14 C13 C16 C17 . . . . -176.37(10) ?
C14 N4 C15 O4 . . . . -177.35(13) ?
C14 N4 C15 C16 . . . . 2.35(13) ?
O3 C14 N4 C15 . . . . 179.61(12) ?
O3 C14 N4 C20 . . . . 6.8(2) ?
N4 C15 C16 C13 . . . . -2.53(13) ?
N4 C15 C16 C17 . . . . 175.38(12) ?
C15 C16 C17 C18 . . . . -179.68(11) ?
O4 C15 C16 C13 . . . . 177.15(13) ?
O4 C15 C16 C17 . . . . -4.9(2) ?
C16 C13 C14 O3 . . . . 178.66(13) ?
C16 C13 C14 N4 . . . . -0.40(13) ?
C16 C17 C18 N1 . . . . 172.34(11) ?
C16 C17 C18 C11 . . . . 0.03(18) ?
C18 N1 N2 C1 . . . . -1.7(2) ?
C18 C11 C12 C13 . . . . -1.21(17) ?
C19 N3 C5 O2 . . . . 1.2(2) ?
C19 N3 C5 C6 . . . . -179.73(13) ?
C20 N4 C15 O4 . . . . -4.5(2) ?
C20 N4 C15 C16 . . . . 175.16(12) ?