#------------------------------------------------------------------------------
#$Date: 2021-05-15 07:48:58 +0300 (Sat, 15 May 2021) $
#$Revision: 265244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243828.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_2243828
loop_
_publ_author_name
'Metwally, Nadia H.'
'Elgemeie, Galal H.'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structure of ethyl
 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate
;
_journal_coeditor_code           ZL5011
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              615
_journal_page_last               617
_journal_paper_doi               10.1107/S2056989021004795
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C14 H17 N3 O5 S'
_chemical_formula_moiety         'C14 H17 N3 O5 S'
_chemical_formula_sum            'C14 H17 N3 O5 S'
_chemical_formula_weight         339.36
_chemical_name_common
;
Ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate
;
_chemical_name_systematic
'Ethyl 2-[3-amino-2-(4-methylbenzenesulfonyl)-5-oxo-2,5-dihydro-1<i>H</i>-pyrazol-1-yl]acetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1398(2)
_cell_length_b                   11.1525(2)
_cell_length_c                   16.3795(3)
_cell_measurement_reflns_used    78897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.0850
_cell_measurement_theta_min      2.2110
_cell_volume                     1656.85(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            128543
_diffrn_reflns_theta_full        35.000
_diffrn_reflns_theta_max         35.915
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       tablet
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                6502
_reflns_number_total             7466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5011sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243828
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_file
;
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   0   0   2 2849.51 128.274  30
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   0   0   2 2675.05 128.293  27
   0   0   2 2711.44 128.311  29
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   0   0  -2 2881.29 128.281  24
   0   0  -2 2801.98 128.263  21
   0   0   2 3122.20 128.252  25
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   0   0  -2 2864.24 128.231  25
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   0   0  -2 2716.34 128.288  23
   0   0  -2 2768.02 128.227   8
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   0   0   2 2879.67 128.240  20
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   0   0   2 2829.34 128.269  16
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   0   0   2 2701.47 128.275  12
   0   0  -3 1.14082 0.74424  30
   0   0  -3 1.01155 0.78779  27
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   0   0   3-0.14740 0.63222   8
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   0   0   3 0.81734 0.86320  19
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   0   0   3 2.25426 0.64822  20
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   0   0  -3-0.18096 0.79478  12
   0   0  -4 6498.41 314.425   6
   0   0  -4 6791.24 314.300   5
   0   0   4 6802.70 314.305   5
   0   0   4 7321.23 314.711  29
   0   0  -4 7098.06 314.672  27
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   0   0  -4 6961.83 314.523  25
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   0   0  -4 7605.88 314.569  20
   0   0  -4 6845.80 314.468  18
   0   0   4 7056.87 314.559  20
   0   0   4 6802.70 314.690  19
   0   0   4 7170.10 314.626  21
   0   0  -4 6852.53 314.645  17
   0   0  -4 7013.43 314.596  16
   0   0   4 6912.40 314.620  16
   0   0  -4 7149.21 314.645  12
   0   0   4 6965.85 314.634  11
   0   0  -4 6991.47 314.603  11
   0   0  -5 0.05811 0.58232   6
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   0   0   5 2.66340 0.72917   6
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   0   0   5 1.22909 1.03017  29
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   0   0  -5 1.49743 1.05268  23
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   0   0   5 0.58805 0.67315  18
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   0   0  -6 1171.73 53.2996  27
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   0   0  -6 1160.53 53.1026  25
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   0   0   7 0.87242 1.23075  11
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   0   0  -7-1.00303 1.22120  11
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   0   0   8 832.969 41.3354  23
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   0   0  -9 0.90580 1.61060  27
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   0   0   9-0.20473 1.44614  27
   0   0  -9-0.93364 1.50786  23
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   0   0  -9-0.15023 1.19463  21
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   0   0  -9 1.37506 1.12518  14
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   0   0 -10 2.40519 0.66457   5
   0   0 -10 4.29292 1.10615   6
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   0   0 -10 3.14379 1.27523  28
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   0   0  10 1.79728 1.21008  20
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   0   0  10 1.47870 1.65700  16
   0   0 -10 2.75997 1.26943  14
   0   0  10 3.85034 1.43845  12
   0   0 -10 0.52452 1.46853  11
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   0   0 -11 1.23168 1.18231   6
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   0   0 -11-0.49049 1.33548   8
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   0   0 -14 537.131 25.2030   7
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   1   4   2 1227.63 56.6719   6
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   1   4   3 1836.64 86.1150   4
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   1  -4   3 2007.02 86.2920   6
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   1  -4   3 1915.60 86.2250   2
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   1   4   3 2001.86 86.0886  28
   1   4   3 1728.50 86.2818  26
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   1   4   3 1897.87 86.3757  22
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   1   4   3 1893.83 85.8799   7
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   1  -4   3 1953.10 86.0718   9
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   1   4   3 1891.35 86.3153  17
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   1   4   3 1837.32 86.0053  16
   1   4   3 1983.09 86.1719  14
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   1   4   3 1981.15 86.2973  10
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   1   4   4 58.7137 3.27415  28
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   2   1   2 609.141 28.0823  26
  -2   1  -2 599.400 27.8487  26
   2   1   2 603.218 28.0515  22
   2  -1   2 636.476 28.2728   7
   2   1   2 637.327 27.9513   9
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  -2   1  -2 630.991 28.2890   7
  -2  -1  -2 595.072 27.9284   9
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  -2  -1  -2 616.991 28.1917  18
   2  -1   2 662.335 28.2611  18
  -2   1  -2 659.313 28.3208  18
   2   1   2 587.006 28.0361  17
  -2  -1  -2 620.220 27.9186  11
  -2  -1  -2 627.603 28.1557  13
  -2   1  -2 641.209 28.2726  13
  -2  -1  -2 585.509 27.9506  10
   2   1   2 609.581 27.9718  10
  -2  -1  -3 8546.33 377.743   5
  -2  -1  -3 8487.93 377.887   4
   2   1   3 8639.02 377.849   4
   2   1   3 8490.02 377.717   5
   2  -1   3 8493.39 377.919   6
  -2  -1  -3 8087.83 377.849   1
   2  -1   3 8636.86 377.955   3
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  -2   1  -3 8846.40 378.043   3
   2   1   3 8286.29 377.977  26
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  -2  -1  -3 7992.50 377.874  29
   2   1   3 7976.22 377.890  22
   2   1   3 8062.80 377.797  25
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   2   1   3 8406.12 377.743   9
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   2  -1   3 8373.01 378.122   7
   2  -1   3 8523.04 378.094  18
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   2  -1   3 8493.98 377.948  19
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   2   1   3 8444.64 377.789  21
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   2   1   3 7706.85 377.921  17
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   2   1   3 8425.09 377.842  11
   2   1   3 7689.37 377.851  10
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   2  -1   4 328.276 14.3555   6
   2   1   4 318.572 14.0816   5
   2   1   4 317.887 14.2494   4
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   2  -1   4 318.338 14.3559   3
  -2   1  -4 308.430 14.3863   1
   2  -1   4 287.681 14.3364   1
   2   1   4 296.553 14.2715   1
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   2  -1   4 294.896 14.3440  29
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   2   1   4 282.949 14.4274  26
  -2   1  -4 324.478 14.1876  27
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   2   1   4 296.360 14.3816  22
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   2   1   4 326.617 14.3138  25
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   2   1   4 294.021 14.1660   9
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   2  -1   4 306.062 14.6093   7
   2   1   4 292.122 14.2736  21
   2   1   4 308.319 14.6011  19
   2  -1   4 302.389 14.4531  19
  -2   1  -4 315.729 14.6527  18
  -2  -1  -4 344.664 14.5997  18
  -2  -1  -4 294.228 14.4221  17
   2   1   4 291.383 14.4439  17
  -2   1  -4 310.139 14.5151  13
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   2  -1   4 329.672 14.4589  13
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   2   1   4 278.851 14.3502  10
  -2  -1  -4 313.785 14.4269  13
   2   1   4 320.704 14.3758  11
   2  -1   5 336.928 15.2752   6
   2   1   5 333.294 14.9238   6
   2   1   5 330.840 14.9348   5
   2   1   5 328.960 15.1440   4
  -2   1  -5 333.829 15.3346   3
   2  -1   5 334.040 15.2410   3
  -2   1  -5 343.554 15.3191   1
   2  -1   5 321.499 15.2404   1
  -2  -1  -5 314.434 15.1612   1
  -2  -1  -5 315.685 15.4283  26
   2  -1   5 329.733 15.3906  29
  -2  -1  -5 327.998 15.3908  29
   2   1   5 304.953 15.4279  29
   2   1   5 317.624 15.4974  26
  -2   1  -5 321.225 15.3442  26
  -2   1  -5 336.493 15.1973  27
  -2   1  -5 307.788 15.1478  22
  -2   1  -5 342.981 15.2390  23
  -2  -1  -5 307.561 15.2332  21
  -2  -1  -5 326.423 15.3296  22
   2   1   5 358.808 15.3354  25
   2   1   5 318.637 15.4225  22
   2  -1   5 332.673 15.3331  21
  -2   1  -5 339.941 15.3587   6
  -2  -1  -5 322.939 15.4967   7
  -2  -1  -5 318.189 15.0652   9
   2   1   5 311.560 15.4292   7
  -2   1  -5 343.844 15.7110   7
   2   1   5 327.335 15.3143  21
   2  -1   5 331.266 15.4893  19
  -2  -1  -5 317.974 15.5128  18
  -2   1  -5 347.788 15.6729  18
   2   1   5 310.813 15.6134  19
   2   1   5 344.615 15.5725  16
  -2  -1  -5 316.442 15.4398  17
   2   1   5 319.073 15.4910  17
   2  -1   5 380.083 15.4845  11
   2  -1   5 343.692 15.3708  13
  -2   1  -5 321.212 15.4310  13
  -2  -1  -5 307.395 15.2930  11
  -2  -1  -5 298.328 15.3513  10
   2   1   5 333.969 15.3979  11
   2   1   5 319.665 15.2751  13
  -2  -1  -5 324.168 15.3554  13
  -2   1  -6 128.568 6.54080   6
   2   1   6 139.386 6.12120   6
   2  -1   6 137.772 6.47610   6
   2   1   6 127.805 6.29281   4
  -2   1  -6 128.102 6.45277   1
  -2  -1  -6 125.470 6.33012   1
  -2   1  -6 123.591 6.46943   3
   2  -1   6 140.935 6.41100   3
   2  -1   6 134.626 6.39654   1
   2  -1   6 135.215 6.70658  29
  -2  -1  -6 136.334 6.69144  29
  -2  -1  -6 129.105 6.78842  27
  -2   1  -6 138.011 6.48555  27
   2   1   6 131.416 6.83344  26
  -2   1  -6 136.758 6.67611  26
  -2  -1  -6 127.110 6.71471  26
   2   1   6 130.404 6.76293  29
   2   1   6 127.392 6.53848  25
   2   1   6 126.768 6.66039  22
  -2  -1  -6 131.898 6.80388  23
  -2   1  -6 131.942 6.50868  23
  -2   1  -6 128.173 6.44538  22
  -2  -1  -6 126.178 6.58278  22
   2  -1   6 125.614 6.57472  21
  -2  -1  -6 115.635 6.47436  21
  -2  -1  -6 137.785 6.77242   7
  -2  -1  -6 135.485 6.27168   9
   2   1   6 134.854 6.72799   7
  -2  -1  -6 126.979 6.17173   6
  -2   1  -6 129.218 6.91871   7
   2   1   6 123.296 6.56216  21
  -2   1  -6 124.301 6.67023  19
   2   1   6 132.007 6.93226  19
  -2   1  -6 133.608 6.90850  18
  -2  -1  -6 124.747 6.81715  18
   2  -1   6 131.806 6.79939  19
   2  -1   6 124.222 6.74747  16
  -2  -1  -6 135.926 6.79737  17
   2   1   6 137.564 6.85630  16
   2   1   6 133.505 6.81604  17
   2   1   6 133.501 6.49037  13
  -2  -1  -6 132.716 6.58796  13
   2   1   6 123.796 6.64155  11
  -2  -1  -6 132.880 6.61532  11
  -2  -1  -6 125.533 6.66693  10
   2  -1   6 132.800 6.70568  11
  -2   1  -6 126.010 6.62865  13
   2  -1   6 135.122 6.55091  13
  -2   1  -7 1979.58 89.9364   6
   2  -1   7 2133.18 89.8188   6
  -2  -1  -7 1884.15 89.5802   6
   2   1   7 2009.16 89.5150   6
   2   1   7 1939.83 89.6246   4
  -2   1  -7 1972.69 89.8039   3
   2  -1   7 2005.38 89.7004   1
  -2   1  -7 1985.29 89.7686   1
  -2  -1  -7 1930.95 89.6609   1
  -2   1  -7 2077.34 90.1058  26
  -2   1  -7 1985.29 89.8988  27
   2   1   7 1863.69 90.2377  26
  -2  -1  -7 1962.67 90.0711  29
   2   1   7 2057.70 90.2422  29
   2  -1   7 1945.55 90.1171  29
  -2  -1  -7 1902.69 90.1307  26
  -2  -1  -7 1952.04 90.1540  27
  -2  -1  -7 1970.27 89.9890  22
  -2   1  -7 1930.41 89.8718  22
   2   1   7 1889.73 89.9553  25
  -2  -1  -7 1852.31 89.8829  21
   2  -1   7 2113.79 90.0916  21
  -2  -1  -7 1976.01 90.1713  23
  -2   1  -7 2057.04 89.9587  23
  -2  -1  -7 1983.35 90.1585   7
  -2   1  -7 1926.29 89.3947   9
   2   1   7 1936.75 90.0738   7
  -2  -1  -7 1952.05 89.6537   9
  -2   1  -7 1957.30 90.3681   7
   2  -1   7 2115.04 90.1522  18
  -2   1  -7 2071.16 90.3106  18
   2   1   7 1899.40 90.0232  21
  -2  -1  -7 2025.99 90.2114  18
   2   1   7 1959.48 90.3773  19
  -2   1  -7 2028.53 90.1056  19
   2  -1   7 1935.92 90.2400  19
   2  -1   7 1974.76 90.1688  20
  -2  -1  -7 1937.09 90.1570  17
   2   1   7 1980.87 90.2812  16
   2  -1   7 1994.47 90.2241  16
  -2  -1  -7 2179.21 90.0714  11
   2  -1   7 2145.37 90.2283  11
  -2   1  -7 2031.02 89.9826  12
   2   1   7 2030.20 90.1396  11
  -2  -1  -7 1938.88 89.9287  13
  -2   1  -7 2067.08 90.0261  13
   2   1   7 1918.69 89.8061  13
   2  -1   7 2000.35 89.8539  13
  -2  -1  -7 2034.94 90.1001  10
   2  -1   8 7.56556 1.18906   6
   2  -1   8 6.04120 0.80948   5
  -2  -1  -8 6.72259 0.92028   6
   2   1   8 7.93509 0.85806   4
  -2   1  -8 5.18085 1.29398   6
  -2   1  -8 4.79962 0.96436   3
  -2  -1  -8 5.75776 0.94397   3
   2   1   8 7.53619 0.84220   2
  -2  -1  -8 7.49296 0.93325   1
   2  -1   8 5.62500 0.87558   1
  -2  -1  -8 6.93266 1.54616  29
   2   1   8 6.02035 1.48385  29
  -2   1  -8 5.89953 1.27497  27
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  -2  -1  -8 4.26061 1.59216  26
   2  -1   8 6.57228 1.45606  29
   2   1   8 8.33417 1.41302  25
  -2   1  -8 7.51364 1.41245  23
  -2   1  -8 6.60943 1.55030  26
   2   1   8 5.38827 1.47186  26
  -2   1  -8 6.80964 1.35693  22
  -2  -1  -8 5.35425 1.62636  23
  -2  -1  -8 3.95832 1.46769  22
   2   1   8 7.23498 1.42608   7
  -2   1  -8 5.60563 1.61703   7
  -2  -1  -8 6.65848 0.96985   9
  -2   1  -8 8.59866 0.67282   9
  -2  -1  -8 7.50835 1.36550   7
  -2  -1  -8 6.07606 1.37429  21
   2   1   8 3.46661 1.58612  19
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   2  -1   8 6.66767 1.41466  20
   2   1   8 5.87011 1.36364  20
   2   1   8 5.50326 1.32030  21
   2  -1   8 5.57152 1.48126  18
   2  -1   8 3.05826 1.37320  19
  -2   1  -8 5.64130 1.53352  18
  -2  -1  -8 5.58905 1.46985  18
   2  -1   8 6.24354 1.33706  21
  -2   1  -8 6.21399 1.56511  17
   2  -1   8 6.91964 1.52478  16
   2   1   8 6.15296 1.60717  16
  -2  -1  -8 6.83247 1.62251  17
   2  -1   8 6.79871 1.50477  11
  -2   1  -8 4.73267 1.27490  12
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   2   1   8 5.53502 1.11426  13
   2  -1   8 6.61728 1.15069  13
   2   1   8 6.02052 1.44845  11
   2   1   9 63.7243 3.28734   4
   2  -1   9 62.2417 3.30431   4
  -2  -1  -9 63.5839 3.43006   6
   2  -1   9 64.1900 3.21560   5
   2  -1   9 74.9934 3.64757   6
  -2   1  -9 67.7412 3.79637   6
  -2  -1  -9 59.3795 3.35337   1
  -2  -1  -9 64.2199 3.40347   3
  -2   1  -9 63.6409 3.45731   3
   2   1   9 65.2280 3.30364   2
   2  -1   9 69.8100 3.35207   1
  -2  -1  -9 66.1927 4.11864  30
  -2   1  -9 68.6028 3.93176  30
   2  -1   9 64.9856 4.12076  29
  -2  -1  -9 63.0654 4.09920  27
  -2   1  -9 62.6588 4.01785  26
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   2   1   9 68.3328 4.21563  29
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  -2   1  -9 63.4999 3.85753  27
   2   1   9 62.3718 4.17693  26
   2  -1   9 68.7639 4.06412  21
  -2   1  -9 56.9934 3.82608  22
   2   1   9 67.7308 3.95483  25
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  -2   1  -9 62.2503 3.89684  23
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  -2   1  -9 62.7766 3.19501   9
   2   1   9 62.7361 3.95893   7
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  -2   1  -9 72.8770 4.33904   7
  -2  -1  -9 66.9097 3.52285   9
   2   1   9 67.6603 4.12108  20
   2  -1   9 79.8022 4.26462  20
  -2  -1  -9 65.3590 4.14171  18
  -2   1  -9 68.1268 4.09620  19
  -2   1  -9 60.8707 4.11689  18
   2  -1   9 74.6815 4.02979  18
   2   1   9 63.3771 3.99001  21
   2   1   9 61.7074 4.24100  19
   2  -1   9 63.1515 4.18511  19
   2  -1   9 71.0446 4.22058  16
   2   1   9 68.6661 4.23622  16
  -2   1  -9 75.7635 4.22515  17
  -2  -1  -9 63.2373 4.10323  17
   2   1   9 52.1586 3.91400  11
   2  -1   9 68.2168 4.12844  11
   2   1   9 64.3081 3.58659  13
   2  -1   9 68.0005 3.59445  13
  -2  -1  -9 59.2972 4.12010  12
  -2  -1  -9 67.0034 4.04702  10
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  -2  -1  -9 67.6248 3.79408  13
  -2   1  -9 69.8429 3.95359  12
   2  -1  10 365.482 16.4764   5
   2  -1  10 385.728 16.9319   6
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   2   1  10 342.855 16.5526   4
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   2  -1  10 354.843 16.5633   4
   2  -1  10 342.826 16.6268   2
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   2  -1  10 363.793 16.5874   1
   2   1  10 358.245 16.5747   2
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   2  -1  10 329.399 17.4973  29
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  -2   1 -10 360.408 17.4144  26
  -2   1 -10 369.858 17.2800  30
   2   1  10 358.275 17.6408  29
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  -2   1 -10 382.731 17.2740  27
  -2  -1 -10 395.416 17.4777  29
  -2  -1 -10 368.711 17.4879  27
  -2  -1 -10 354.487 17.2932  22
   2   1  10 340.382 17.6172  26
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  -2  -1 -10 356.684 17.1734  21
   2   1  10 372.139 17.3408  25
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  -2  -1 -10 349.685 17.5111  23
  -2  -1 -10 370.653 17.5193  24
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  -2   1 -10 357.532 16.5504   9
  -2  -1 -10 380.671 17.5166   7
  -2   1 -10 371.656 17.7398   7
   2   1  10 337.653 17.3111   8
   2  -1  10 374.092 17.4794  21
   2  -1  10 375.229 17.2916  18
  -2   1 -10 381.355 17.6326  18
   2  -1  10 349.661 17.6649  19
  -2   1 -10 371.736 17.4450  19
   2   1  10 383.035 17.5416  20
  -2  -1 -10 362.425 17.5201  18
   2   1  10 357.316 17.4432  21
  -2  -1 -10 382.029 17.5697  19
   2   1  10 351.988 17.7813  19
   2  -1  10 385.610 17.5444  20
  -2   1 -10 358.441 17.4973  17
   2   1  10 348.536 17.5773  16
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  -2  -1 -10 354.747 17.4616  17
   2  -1  10 366.738 17.6354  16
   2  -1  10 377.155 16.8876  13
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   2  -1  10 380.477 17.6071  11
  -2  -1 -10 352.642 17.3670  10
  -2  -1 -10 342.737 17.4270  12
  -2   1 -10 390.669 17.4842  10
   2   1  10 349.304 16.8682  13
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   2   1  10 364.361 17.5609  11
  -2   1 -10 354.330 17.2711  12
   2  -1  11 70.8849 3.50362   4
   2  -1  11 70.7688 3.41161   5
   2  -1  11 75.0585 4.01574   6
  -2   1 -11 69.0868 4.27211   6
   2   1  11 67.9239 3.52157   4
  -2  -1 -11 67.5147 3.88663   6
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  -2   1 -11 71.2375 3.60414   3
   2   1  11 74.0993 3.54493   2
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   2  -1  11 72.5753 3.58561   2
  -2   1 -11 78.7003 4.49208  30
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   2  -1  11 70.8914 4.71955  29
  -2   1 -11 77.8096 4.67687  26
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  -2  -1 -11 61.7721 4.52229  30
  -2  -1 -11 72.8594 4.69376  27
   2   1  11 59.1017 4.61677  29
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  -2  -1 -11 73.5087 4.48790  22
  -2   1 -11 70.6286 4.58183  24
  -2   1 -11 73.4266 4.46284  23
   2   1  11 75.0138 4.51578  25
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   2   9  -8 399.767 20.2347   2
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   2   9  -7 394.475 19.5789   2
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   2  -9  -7 403.398 19.8383   9
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   2   9  -6 21.0935 2.91353   2
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   2   9  -6 19.4781 2.93221   6
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   2   9  -5 48.2294 4.01878   2
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   2  -9  -5 43.8391 4.02672   9
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   2   9  -5 39.9940 3.87546  15
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   2   9  -5 38.4325 3.80556   6
   2  -9  -5 49.8853 3.94418   4
   2   9  -4 7.43976 2.47141   6
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   2   9  -4 5.07690 2.16852   2
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   2   9  -4 6.34589 1.31841  28
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   2   9  -4 8.77049 2.52568  15
   2  -9  -4 9.04907 2.37598  12
   2   9  -3 1916.62 87.5529   6
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   2   9  -3 1895.57 87.6357   2
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   2  -9  -3 1962.47 87.1721  30
   2   9  -3 1938.90 86.4650  28
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   2  -9  -3 1860.36 87.1678  23
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   2   9  -3 1933.21 86.8591  14
   2   9  -3 1904.10 87.5867  15
   2  -9  -3 1976.28 86.5042  16
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   2  -9  -3 1939.30 86.7686  15
   2  -9  -3 1848.55 87.0488  12
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   2   9  -2 886.997 39.0400   6
   2   9  -2 864.426 39.1616   2
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   3   1 -14 84.5450 4.23570   4
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   3   1 -12 3.35208 1.66486   6
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   3   1 -12 4.47140 0.99364   4
   3   1 -12 5.62023 1.46518   5
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   3  -1 -12 5.84956 1.00731   1
   3   1 -12 3.05376 1.52446  28
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   3   1 -12 4.34830 1.58914  20
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   3  -1 -12 3.72741 0.87176  18
   3   1 -12 6.07670 1.50132  14
   3   1 -12 1.98298 1.89937  15
   3  -1 -12 5.14538 1.64609  17
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   3  -1 -11 9.22728 1.47280   5
   3   1 -11 12.4803 1.59172   5
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   3   1 -11 8.30867 1.12673   4
   3   1 -11 7.02906 1.60619   6
   3  -1 -11 9.84311 1.79471   6
   3   1 -11 13.0008 1.16623   2
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   3  -1 -11 10.1332 1.22613   1
   3  -1 -11 7.39485 1.07170   4
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   3   1 -11 10.7916 1.60771  28
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   3  -1 -11 10.1135 1.79493  28
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   3   1 -11 10.4773 2.10907  24
   3   1 -11 12.5456 1.90634  25
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   3  -1 -11 5.81539 1.93793  24
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   3   1 -11 11.8605 1.79288  10
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   3   1 -11 13.8683 1.78554   8
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   3   1 -11 10.8099 1.63693  20
   3  -1 -11 9.44188 0.98107  18
   3  -1 -11 8.16083 1.74878  20
   3  -1 -11 10.5315 1.73371  17
   3   1 -11 9.27727 1.75962  17
   3  -1 -11 12.3250 1.59324  14
   3   1 -11 9.67478 1.49377  14
   3   1 -11 8.10413 1.88318  16
   3  -1 -11 6.93063 1.76482  15
   3   1 -11 8.71815 1.96426  15
   3  -1 -11 10.9656 2.16802  12
   3  -1 -11 8.90463 0.82295  13
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   3  -1 -11 7.03166 1.79965  11
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   3  -1 -11 13.1692 1.84681  10
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   3  -1 -10 467.450 21.5576   5
   3   1 -10 461.988 21.5712   5
   3   1 -10 494.400 21.2319   4
   3  -1 -10 471.552 21.2608   4
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   3   1 -10 471.122 21.8000   6
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   3  -1 -10 477.962 21.2964   1
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   3  -1 -10 477.981 22.0469  26
   3  -1 -10 473.860 22.2324  27
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   3  -1 -10 470.214 21.7029  28
   3   1 -10 450.491 21.5099  28
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   3  -1 -10 499.271 22.2211  30
   3   1 -10 486.619 21.6570  25
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   3  -1 -10 502.003 22.3338  23
   3  -1 -10 457.028 22.0558  24
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   3   1 -10 487.166 21.6226   8
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   3  -1 -10 468.598 21.6749  20
   3  -1 -10 449.052 22.0004  19
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   3  -1 -10 446.024 21.0093  18
   3   1 -10 487.678 21.5799  20
   3   1 -10 435.810 21.3608  14
   3  -1 -10 468.636 21.7181  17
   3   1 -10 463.566 21.8267  16
   3   1 -10 476.763 22.1061  15
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   3  -1 -10 437.418 21.4744  14
   3  -1 -10 457.368 21.8990  15
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   3  -1 -10 444.975 21.0258  13
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   3  -1 -10 468.190 21.8121  11
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   3  -1 -10 439.184 21.6839  10
   3  -1 -10 470.499 22.1788  12
   3   1 -10 460.104 21.7152  10
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   3   1  -9 29.2076 1.83518   4
   3   1  -9 26.8919 2.26822   6
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   3  -1  -9 26.5040 2.12296   5
   3   1  -9 27.9907 2.13976   5
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   3  -1  -9 26.4206 1.89961   1
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   3  -1  -9 23.3146 2.60266  30
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   3  -1  -9 25.2196 2.27462  28
   3  -1  -9 24.4946 2.68604  27
   3   1  -9 29.0421 2.11438  28
   3  -1  -9 24.8297 2.80329  23
   3   1  -9 27.1643 2.20819  25
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   3  -1  -9 25.1697 2.63094  24
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   3  -1  -9 28.7858 2.59226  26
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   3   1  -9 24.4118 2.11039   8
   3  -1  -9 27.8955 2.29088  20
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   3  -1  -9 30.2437 2.55196  19
   3   1  -9 31.7619 2.15905  20
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   3   1  -9 28.0934 1.94835  14
   3   1  -9 27.7347 2.53164  15
   3   1  -9 24.9541 2.30916  16
   3  -1  -9 25.5994 2.04453  14
   3  -1  -9 31.3078 2.49451  16
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   3  -1  -9 23.7232 2.29489  15
   3  -1  -9 25.6607 2.25041  17
   3   1  -9 25.8763 2.29495  10
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   3  -1  -9 23.8035 2.23041  10
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   3  -1  -9 25.3030 1.67882  13
   3  -1  -9 31.7913 2.85257  12
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   3  -1  -9 27.9115 2.42004  11
  -3  -1   8 39.9732 2.78978   5
   3   1  -8 45.3293 2.52241   4
   3   1  -8 44.6038 2.97646   6
   3  -1  -8 44.5219 2.81635   5
   3   1  -8 41.9208 2.78612   5
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   3  -1  -8 40.5941 2.60598   1
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   3  -1  -8 36.1283 2.95895  29
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   3  -1  -8 40.0187 3.37423  27
   3  -1  -8 43.1035 3.29244  30
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   3  -1  -8 40.0586 2.79442  28
  -3  -1   8 42.0115 3.19935  30
  -3   1   8 39.5254 3.13828  29
   3   1  -8 39.5432 2.67052  28
  -3   1   8 43.6786 2.95242  28
  -3  -1   8 43.9755 3.55330  23
  -3   1   8 43.8205 3.46901  23
  -3  -1   8 37.8029 2.78018  25
   3  -1  -8 47.7350 3.22245  26
   3   1  -8 42.2921 2.80664  25
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   3  -1  -8 46.0727 3.49894  23
  -3  -1   8 42.8630 2.84323   8
   3   1  -8 42.1470 2.73849   8
  -3   1   8 36.2352 3.02357  21
   3   1  -8 47.8967 2.74840  20
   3  -1  -8 43.1334 2.92059  20
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   3  -1  -8 36.5788 2.62470  14
   3   1  -8 44.9241 3.09011  15
   3  -1  -8 43.6143 2.79015  17
  -3   1   8 42.2000 2.75931  14
   3   1  -8 43.1465 2.53412  14
   3   1  -8 44.3302 3.03611  16
   3  -1  -8 38.6282 3.00026  16
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   3  -1  -8 38.1688 2.79767  15
   3   1  -8 46.1109 2.23279  13
   3  -1  -8 35.0111 2.84434  11
   3  -1  -8 40.6506 2.43797  13
   3  -1  -8 42.9888 2.86433  10
  -3  -1   8 43.1482 3.02270  11
   3  -1  -8 50.4498 3.46316  12
  -3   1   8 39.6936 3.04541  11
   3  -1  -7 338.807 15.7197   5
  -3  -1   7 330.144 15.6733   5
   3   1  -7 339.402 15.4335   4
   3   1  -7 337.591 15.7633   6
   3   1  -7 341.314 15.6824   5
  -3  -1   7 336.503 15.5205   1
   3   1  -7 333.817 15.4738   1
  -3   1   7 333.859 15.6945   3
  -3   1   7 323.501 15.6114   1
   3  -1  -7 343.834 15.5735   1
  -3  -1   7 313.343 15.9797  30
   3  -1  -7 312.367 15.7898  29
  -3  -1   7 334.515 16.0193  29
  -3  -1   7 338.570 16.2752  27
  -3   1   7 357.004 16.0319  29
   3   1  -7 337.965 15.5155  28
   3  -1  -7 316.408 16.0287  27
   3  -1  -7 320.961 15.6410  28
  -3  -1   7 342.003 15.5368  28
  -3   1   7 327.000 16.2798  27
  -3   1   7 349.555 15.7916  28
  -3   1   7 294.748 16.1170  23
   3   1  -7 340.245 15.6068  25
  -3  -1   7 354.663 16.3389  23
   3  -1  -7 343.179 15.9116  26
  -3  -1   7 333.684 15.7099  25
   3  -1  -7 329.041 15.7646  21
  -3  -1   7 322.498 15.9751  24
  -3  -1   7 325.752 15.6724   8
   3   1  -7 344.498 15.5730   8
  -3   1   7 315.214 15.8859  21
   3  -1  -7 331.203 15.7108  20
  -3  -1   7 323.870 15.8209  21
   3   1  -7 337.054 15.5401  20
   3  -1  -7 306.398 15.1699  18
   3  -1  -7 339.170 15.6033  17
   3   1  -7 320.313 15.8051  15
   3  -1  -7 337.045 15.5665  14
  -3   1   7 344.691 15.6334  14
  -3  -1   7 327.470 15.8067  15
   3   1  -7 328.864 15.3550  14
   3  -1  -7 312.023 15.6019  15
   3  -1  -7 327.383 15.6257  10
  -3  -1   7 329.058 15.7866  11
  -3   1   7 299.348 16.0780  12
   3  -1  -7 330.801 15.3999  13
   3  -1  -7 341.254 15.7813  11
  -3   1   7 329.370 15.8224  11
  -3  -1   7 307.846 15.3073  13
   3   1  -7 339.831 15.2228  13
  -3  -1   6 2020.96 90.2722   5
   3   1  -6 2078.39 90.3454   6
   3   1  -6 2097.48 90.0874   4
   3  -1  -6 2059.61 90.3626   5
   3   1  -6 2006.47 90.2569   5
  -3   1   6 1923.88 90.3000   3
   3   1  -6 2018.76 90.1168   1
  -3  -1   6 2027.42 90.1373   1
   3  -1  -6 2017.08 90.2053   1
  -3   1   6 1874.43 90.2003   1
  -3  -1   6 1880.25 90.3944  29
   3  -1  -6 2027.43 90.3824  29
  -3  -1   6 2031.64 90.0664  28
  -3   1   6 1760.82 90.6371  27
  -3   1   6 2067.72 90.4758  29
   3  -1  -6 1943.68 90.2123  28
  -3   1   6 1893.70 90.6411  30
   3   1  -6 2063.13 90.0735  28
  -3   1   6 2095.24 90.3314  28
  -3  -1   6 1933.96 90.7002  27
  -3  -1   6 2048.06 90.7750  23
   3   1  -6 2086.15 90.1539  25
  -3   1   6 1894.77 90.6797  23
  -3  -1   6 1893.82 90.3230  21
  -3  -1   6 1968.72 90.4717  24
  -3   1   6 2026.06 90.6295  24
   3  -1  -6 2033.96 90.3831  26
  -3  -1   6 1949.64 90.2222  25
   3   1  -6 2022.52 90.1072   8
   3  -1  -6 1937.83 90.3161  21
   3  -1  -6 1881.31 89.8205  18
  -3   1   6 2012.30 90.4506  21
   3   1  -6 2029.03 90.0924  20
   3  -1  -6 1975.29 90.1127  17
   3   1  -6 1851.45 90.2926  15
  -3   1   6 2161.60 90.2035  14
   3  -1  -6 2037.90 90.1162  14
   3   1  -6 1993.94 89.9131  14
  -3  -1   6 1877.68 90.2814  15
   3  -1  -6 1914.20 90.1135  15
  -3  -1   6 1879.61 90.2555  11
  -3  -1   6 1916.66 89.9918  13
   3   1  -6 2058.68 89.9006  13
   3  -1  -6 1832.39 90.0160  13
   3  -1  -6 2083.82 90.2938  11
   3  -1  -6 2033.23 90.1652  10
  -3   1   6 1880.59 90.6621  12
  -3   1   6 1999.77 90.3453  11
   3  -1  -5 3094.31 138.365   5
   3   1  -5 3221.70 138.280   5
   3   1  -5 3170.79 138.308   6
   3   1  -5 3202.57 138.128   4
   3  -1  -5 3161.15 138.281   1
   3  -1  -5 2817.00 138.173   3
  -3   1   5 2915.09 138.335   3
   3   1  -5 3211.48 138.177   1
  -3  -1   5 3083.20 138.163   1
  -3   1   5 2993.23 138.297   1
  -3   1   5 3038.30 138.663  30
   3  -1  -5 2914.39 138.240  29
  -3   1   5 2970.83 138.349  29
   3   1  -5 3043.92 138.020  28
  -3   1   5 3082.46 138.690  27
  -3  -1   5 3121.58 138.033  28
   3   1  -5 3149.50 138.113  25
  -3   1   5 2743.63 138.531  23
  -3   1   5 3218.76 138.641  24
   3  -1  -5 3080.42 138.309  26
  -3  -1   5 3055.84 138.293  21
   3   1  -5 3152.02 138.089   8
   3  -1  -5 2838.45 137.886  18
   3  -1  -5 3029.61 138.275  21
  -3   1   5 3191.76 138.379  21
  -3  -1   5 3221.92 137.892  14
   3   1  -5 3090.71 138.309  15
   3   1  -5 3074.19 137.890  14
  -3   1   5 2848.02 138.034  15
   3  -1  -5 2945.78 138.026  15
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  -3  -1   5 2773.85 138.232  15
   3  -1  -5 3014.32 138.051  17
  -3   1   5 3081.53 138.276  11
   3  -1  -5 3063.55 138.120  10
   3   1  -5 3147.52 137.989  13
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  -3   1   5 3128.32 138.213  10
  -3  -1   5 2948.50 138.219  11
  -3   1   5 2991.98 138.634  12
   3  -1  -5 3050.47 138.208  11
   3  -1  -5 2853.53 138.091  13
   3  -1  -4 892.792 39.4808   5
   3   1  -4 845.274 39.2327   4
   3   1  -4 889.733 39.3685   5
   3  -1  -4 915.902 39.4202   1
  -3  -1   4 850.863 39.2954   1
   3  -1  -4 925.309 39.4261   3
  -3   1   4 864.017 39.4207   1
   3   1  -4 879.206 39.3020   1
  -3   1   4 851.490 39.6551  27
   3  -1  -4 852.118 39.2878  29
  -3   1   4 873.777 39.3445  29
  -3   1   4 769.577 39.5799  30
  -3  -1   4 872.449 39.0931  28
   3  -1  -4 914.945 39.3498  26
   3   1  -4 914.528 39.1827  25
  -3   1   4 869.279 39.6481  23
  -3  -1   4 866.148 39.2880  21
   3   1  -4 871.305 39.1425   8
   3  -1  -4 826.633 39.2681   7
   3  -1  -4 817.136 39.0527  18
   3  -1  -4 848.885 39.2954  21
  -3   1   4 885.059 39.4001  21
  -3  -1   4 764.571 38.9017  18
  -3  -1   4 820.481 39.3118  15
   3  -1  -4 827.900 39.0498  15
  -3  -1   4 912.865 38.9338  14
   3  -1  -4 879.977 39.0794  17
   3   1  -4 833.684 39.3098  15
  -3   1   4 879.855 39.2236  14
  -3   1   4 814.646 39.0554  15
   3   1  -4 886.532 39.1596  13
  -3   1   4 936.007 39.2335  10
  -3  -1   4 798.716 39.1945  13
  -3  -1   4 870.133 39.2182  11
   3  -1  -4 840.779 39.2636  13
  -3   1   4 847.385 39.6787  12
   3  -1  -4 839.786 39.2284  11
   3  -1  -4 876.126 39.1531  10
   3   1  -3 3283.03 141.661   4
   3   1  -3 3251.18 141.738   5
   3  -1  -3 3276.35 141.851   5
  -3  -1   3 3192.85 141.720   5
   3  -1  -3 3245.76 141.827   1
   3  -1  -3 3211.01 141.772   3
   3   1  -3 3295.10 141.713   1
   3  -1  -3 2876.89 141.535  29
  -3   1   3 2825.72 141.842  27
  -3  -1   3 3121.65 141.465  28
  -3   1   3 3161.49 141.613  29
  -3  -1   3 3182.42 141.575  21
   3   1  -3 3080.34 141.511  25
  -3   1   3 3176.01 141.930  23
   3  -1  -3 3091.58 141.686   7
   3   1  -3 3123.34 141.479   8
   3  -1  -3 3049.68 141.609  21
   3  -1  -3 3210.53 141.383  17
  -3  -1   3 2952.67 141.395  18
  -3   1   3 3008.57 141.529  18
   3  -1  -3 3077.73 141.519  18
  -3  -1   3 2902.16 141.629  15
   3   1  -3 3132.11 141.677  15
   3  -1  -3 3141.47 141.373  15
  -3   1   3 3136.29 141.582  14
  -3   1   3 3288.68 141.421  17
  -3  -1   3 3288.86 141.281  14
  -3   1   3 2816.59 141.377  15
  -3   1   3 3308.95 141.501  10
   3  -1  -3 3219.85 141.716  13
  -3  -1   3 3064.06 141.653  13
   3   1  -3 3301.55 141.583  13
   3  -1  -3 3194.08 141.470  10
  -3   1   3 3114.23 141.980  12
  -3  -1   3 2917.63 141.473  11
   3  -1  -3 3056.18 141.556  11
  -3  -1   2 284.859 14.3551   5
   3  -1  -2 309.069 14.4782   5
   3   1  -2 313.813 14.3332   4
   3   1  -2 318.459 14.3761   5
   3  -1  -2 325.837 14.4732   3
   3  -1  -2 319.736 14.5041   1
   3   1  -2 331.940 14.4059   1
   3  -1  -2 297.830 14.1224  29
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  -3   1   2 317.938 14.1691  29
  -3   1   2 278.577 14.3916  23
  -3  -1   2 294.606 14.1050  21
   3   1  -2 312.950 14.4917   7
   3  -1  -2 311.323 14.3849   7
   3  -1  -2 301.183 14.2046  21
  -3  -1   2 307.120 14.1609  18
  -3   1   2 291.421 14.2781  18
   3  -1  -2 323.620 14.2634  18
  -3   1   2 315.689 13.9663  17
  -3   1   2 287.833 14.0043  15
  -3  -1   2 267.017 14.2688  15
   3   1  -2 303.525 14.3285  15
  -3   1   2 317.902 14.0643  10
   3   1  -2 316.796 14.2801  13
  -3  -1   2 285.392 14.0362  11
   3  -1  -2 327.416 14.4443  13
   3  -1  -2 309.847 14.1490  11
   3   1  -1 361.309 16.9299   4
  -3  -1   1 344.613 16.9508   5
   3   1  -1 389.263 17.0141   1
   3  -1  -1 385.231 17.1402   1
  -3   1   1 386.913 17.1510   1
  -3   1   1 369.243 17.1918   3
   3  -1  -1 388.426 17.0934   3
  -3  -1   1 340.023 16.9524   1
   3  -1  -1 334.898 16.6315  29
  -3   1   1 347.412 16.9497  27
  -3  -1   1 355.674 16.6201  21
  -3  -1   1 366.173 16.8408  18
   3  -1  -1 384.296 16.7506  21
   3  -1  -1 377.354 16.9418  18
  -3  -1   1 330.274 16.5380  11
  -3   1   1 395.730 16.6072  10
   3   1  -1 397.481 16.9490  13
   3  -1  -1 388.656 17.0687  13
  -3  -1   1 328.050 16.9016  15
  -3   1   1 371.999 16.6477  15
   3   1  -1 375.048 17.0705   7
   3  -1  -1 371.485 17.0217   7
   3  -1   0 93.8664 4.96875   7
  -3  -1   0 96.1026 5.01530   7
   3   1   0 89.4007 4.72430   9
   3   1   0 98.8212 5.02144   7
   3  -1   0 106.265 5.05069  13
  -3  -1   0 97.2998 4.92917  13
   3   1   0 104.187 4.91772  13
  -3   1   0 95.5260 5.04956  13
   3   1   0 93.1088 4.51620  17
   3  -1   0 97.5189 4.91665  18
  -3  -1   0 91.8814 4.84564   5
   3   1   0 89.7110 4.83122   4
   3   1   0 97.7983 4.90640   1
  -3   1   0 91.6921 5.08615   3
  -3   1   0 91.8746 5.02163   1
   3  -1   0 101.493 5.00687   3
  -3  -1   0 83.7299 4.85134   1
   3  -1   0 95.4611 5.01477   1
  -3  -1  -1 1417.98 67.6209   1
  -3   1  -1 1476.34 67.8337   3
  -3   1  -1 1464.55 67.7416   1
   3  -1   1 1512.33 67.7645   7
  -3  -1  -1 1513.71 67.8017   7
   3   1   1 1475.09 67.4322   9
  -3   1  -1 1471.74 67.8014   7
   3   1   1 1581.90 67.6635  13
  -3   1  -1 1528.18 67.8576  13
  -3  -1  -1 1500.42 67.7341  13
   3  -1   1 1644.62 67.7878  13
   3   1   1 1430.09 67.2481  10
   3  -1   1 1552.83 67.7118  18
   3   1   1 1471.94 67.3642  17
  -3  -1  -1 1445.93 67.5538   5
  -3   1  -2 249.093 11.4666   3
  -3   1  -2 234.184 11.3653   1
  -3  -1  -2 219.306 11.2115   1
   3   1   2 226.567 10.9306  10
  -3  -1  -2 227.026 10.8553  11
   3   1   2 240.635 11.2765  13
  -3  -1  -2 232.499 11.3391  13
  -3   1  -2 228.468 11.4518  13
  -3  -1  -2 236.717 10.9292  10
   3  -1   2 240.757 11.4236   7
  -3  -1  -2 247.902 11.4399   7
  -3  -1  -2 233.956 10.9962   9
   3   1   2 244.385 11.0215   9
  -3   1  -2 251.100 11.5057   7
   3  -1   2 244.152 11.3886  18
  -3  -1  -2 244.523 11.0449  17
  -3   1  -2 230.837 11.4467  18
   3   1   2 231.247 11.0431  17
  -3  -1  -2 234.308 11.1397   5
   3   1   2 248.437 11.1116   5
   3   1   3 316.428 14.2009   5
  -3  -1  -3 289.693 14.2146   5
   3   1   3 300.018 14.3185   4
   3  -1   3 316.768 14.4828   3
  -3   1  -3 305.378 14.4999   1
  -3  -1  -3 284.547 14.3515   1
  -3   1  -3 306.965 14.5746   3
   3  -1   3 293.511 14.0929  29
  -3  -1  -3 310.897 14.1759  29
   3   1   3 302.232 14.3362  26
  -3   1  -3 304.231 14.0438  26
   3   1   3 302.718 14.2741  22
  -3  -1  -3 309.516 14.0012  21
  -3   1  -3 313.409 14.6789   7
   3   1   3 303.621 14.1107   9
   3  -1   3 304.238 14.6239   7
   3  -1   3 306.686 14.3722   6
  -3  -1  -3 312.539 14.1046   9
  -3  -1  -3 310.548 14.6241   7
  -3  -1  -3 289.778 14.5186  18
  -3   1  -3 308.951 14.6778  18
   3  -1   3 339.804 14.6266  18
   3   1   3 307.345 14.3092  17
  -3  -1  -3 293.491 14.2614  17
  -3  -1  -3 321.229 14.1137  11
  -3   1  -3 311.671 14.6403  13
  -3  -1  -3 290.411 14.5051  13
   3   1   3 302.822 14.1284  11
  -3  -1  -3 303.487 14.1706  10
   3   1   4 1968.11 87.0457   5
   3  -1   4 1942.73 87.2463   6
   3   1   4 1943.82 87.2101   4
  -3   1  -4 1922.29 87.4613   3
   3   1   4 2050.04 87.2932   1
  -3  -1  -4 1844.54 87.2487   1
   3  -1   4 2006.13 87.3565   3
   3  -1   4 1922.02 87.3432   1
  -3   1  -4 1884.10 87.3707   1
  -3  -1  -4 1962.33 87.1630  29
   3  -1   4 1906.15 87.1189  29
   3   1   4 1959.41 87.3290  26
  -3   1  -4 1951.54 87.0672  26
  -3  -1  -4 1900.77 86.9856  21
   3   1   4 1894.18 87.2130  22
  -3  -1  -4 1932.03 86.9575   9
  -3   1  -4 1977.74 87.6612   7
   3   1   4 1885.90 86.9858   9
  -3  -1  -4 1908.23 87.5513   7
   3   1   4 1848.90 86.9391   6
   3  -1   4 1890.04 87.5526   7
   3   1   4 1870.85 87.0358  21
  -3  -1  -4 1869.94 87.4976  18
   3  -1   4 1983.24 87.5170  18
   3  -1   4 1882.23 87.3765  19
  -3   1  -4 2034.11 87.6867  18
   3   1   4 1905.06 87.2998  17
  -3  -1  -4 1965.98 87.2739  17
  -3  -1  -4 1862.04 87.1638  10
  -3  -1  -4 1943.59 87.0975  11
   3  -1   4 1867.25 87.1719  11
   3  -1   4 1926.46 87.4087  13
  -3   1  -4 1975.96 87.5642  13
  -3  -1  -4 1901.19 87.4405  13
   3   1   4 1912.64 87.1401  11
   3  -1   5 3961.84 177.595   6
   3   1   5 3997.48 177.557   4
   3   1   5 3902.82 177.261   6
   3   1   5 3958.55 177.349   5
  -3   1  -5 4005.58 177.819   3
  -3   1  -5 3958.91 177.739   1
   3   1   5 3794.08 177.589   1
  -3  -1  -5 3881.46 177.599   1
   3  -1   5 3868.28 177.676   1
  -3   1  -5 3901.55 177.533  26
   3  -1   5 4044.80 177.602  29
   3   1   5 3653.80 177.720  26
  -3  -1  -5 3983.50 177.604  29
  -3   1  -5 4036.32 177.454  27
  -3  -1  -5 4038.82 177.682  26
  -3   1  -5 3906.56 177.302  22
   3  -1   5 3931.61 177.538  21
   3   1   5 3634.54 177.612  22
  -3   1  -5 4017.28 177.490  23
   3   1   5 4082.31 177.622  25
  -3  -1  -5 3962.26 177.433  21
   3   1   5 3560.27 177.342   9
  -3   1  -5 3982.94 178.096   7
  -3  -1  -5 3898.03 177.291   9
   3   1   5 3884.03 177.875   7
   3   1   5 4067.22 177.681   8
  -3  -1  -5 4030.20 177.980   7
   3  -1   5 4070.46 177.907  18
   3   1   5 3947.67 177.514  21
  -3  -1  -5 3869.34 177.948  18
   3   1   5 3916.19 178.021  19
   3  -1   5 3877.01 177.824  19
  -3   1  -5 3905.24 178.069  18
   3   1   5 3932.91 177.782  17
  -3  -1  -5 3854.38 177.711  17
   3   1   5 3960.83 177.705  13
  -3  -1  -5 4219.89 177.575  11
   3  -1   5 3909.53 177.755  13
  -3  -1  -5 3614.69 177.583  10
   3  -1   5 4268.46 177.693  11
  -3   1  -5 3831.99 177.907  13
  -3  -1  -5 4017.73 177.859  13
   3   1   5 3812.00 177.596  11
   3  -1   6 134.355 6.51254   6
   3   1   6 131.633 6.44316   4
   3   1   6 136.563 6.13746   6
   3   1   6 132.126 6.18114   5
  -3   1  -6 127.763 6.68127   3
  -3  -1  -6 127.055 6.50734   1
  -3   1  -6 126.978 6.63005   1
   3   1   6 131.416 6.50820   1
   3  -1   6 135.434 6.57864   1
  -3   1  -6 130.149 6.41799  27
   3  -1   6 139.961 6.65021  29
  -3  -1  -6 132.156 6.61726  29
  -3  -1  -6 132.053 6.66756  26
  -3   1  -6 126.789 6.55312  26
   3   1   6 128.052 6.78977  26
   3   1   6 133.255 6.60110  25
   3  -1   6 136.349 6.57390  21
  -3  -1  -6 125.340 6.40008  21
  -3   1  -6 126.201 6.46449  23
   3   1   6 120.234 6.60872  22
  -3  -1  -6 126.564 6.52727  22
  -3   1  -6 123.314 6.28365  22
   3   1   6 126.034 6.63357   8
  -3   1  -6 126.832 7.00911   7
  -3  -1  -6 132.581 6.17555   9
   3   1   6 131.043 6.85268   7
  -3  -1  -6 130.481 6.96188   7
   3   1   6 124.209 6.99295  19
  -3   1  -6 130.769 7.07710  18
  -3  -1  -6 123.850 6.91865  18
   3  -1   6 123.006 6.81750  19
   3   1   6 131.264 6.53234  21
  -3   1  -6 120.536 6.69533  17
   3   1   6 132.530 6.96648  16
  -3  -1  -6 132.551 6.77689  17
  -3  -1  -6 128.460 6.81402  13
   3  -1   6 129.672 6.68624  13
   3   1   6 132.283 6.63145  13
  -3  -1  -6 137.685 6.57144  11
  -3   1  -6 132.161 6.87616  13
  -3  -1  -6 126.392 6.62623  10
   3  -1   6 141.246 6.71183  11
   3   1   6 134.887 6.64401  11
   3  -1   7 171.453 7.83784   6
   3   1   7 153.159 7.69587   4
   3   1   7 160.003 7.43851   6
   3   1   7 161.057 7.41370   5
  -3   1  -7 156.947 7.91868   1
  -3  -1  -7 154.463 7.79819   1
  -3   1  -7 166.225 8.01173   3
  -3  -1  -7 159.190 7.89513   3
   3  -1   7 164.839 7.84723   1
   3   1   7 157.909 8.22377  26
  -3  -1  -7 157.444 8.00068  29
   3  -1   7 156.979 8.05279  29
   3   1   7 148.606 8.06800  29
  -3   1  -7 151.144 7.94476  26
  -3   1  -7 161.140 7.82324  27
  -3  -1  -7 152.939 8.02899  26
   3  -1   7 164.526 7.98549  21
  -3  -1  -7 153.055 7.78989  21
  -3  -1  -7 156.693 7.90403  22
  -3   1  -7 159.975 7.70784  22
  -3   1  -7 153.272 7.85343  23
  -3  -1  -7 153.328 8.12303  23
   3   1   7 152.879 8.03160  22
   3   1   7 171.006 8.00891  25
  -3   1  -7 167.717 8.50187   7
  -3  -1  -7 165.554 7.48649   9
  -3   1  -7 158.897 7.94115   6
  -3  -1  -7 158.490 8.29671   7
   3   1   7 165.829 8.06517   8
   3   1   7 158.559 8.21821   7
   3   1   7 144.408 7.89001  21
  -3  -1  -7 151.605 8.31274  18
   3   1   7 165.125 8.47935  19
   3  -1   7 163.250 8.28933  19
  -3   1  -7 162.957 8.47189  18
   3   1   7 163.895 8.39890  16
  -3  -1  -7 163.130 8.13556  17
   3  -1   7 147.170 8.18628  16
  -3   1  -7 158.939 8.15227  17
  -3  -1  -7 177.639 8.01237  11
  -3   1  -7 158.702 8.18680  13
  -3  -1  -7 167.004 8.15048  13
   3  -1   7 157.725 8.09670  11
   3   1   7 146.866 8.00779  11
  -3  -1  -7 157.163 8.01698  10
   3   1   7 159.621 7.91950  13
   3  -1   7 166.264 8.01033  13
   3   1   8 108.561 5.13164   6
   3  -1   8 110.793 5.49860   6
   3   1   8 106.957 5.37712   4
  -3   1  -8 103.862 5.63325   3
  -3  -1  -8 103.802 5.46970   1
  -3  -1  -8 113.002 5.58144   3
  -3   1  -8 107.903 5.59634   1
   3  -1   8 106.525 5.46632   1
  -3   1  -8 106.999 5.76516  26
   3  -1   8 107.671 5.88174  29
  -3  -1  -8 117.127 5.94814  27
  -3  -1  -8 112.721 5.79515  29
   3   1   8 103.940 5.89193  29
  -3   1  -8 101.149 5.56412  27
  -3  -1  -8 118.757 5.91782  26
  -3   1  -8 101.929 5.46681  22
  -3  -1  -8 105.521 5.56787  21
  -3   1  -8 103.692 5.63017  23
  -3  -1  -8 105.107 5.67068  22
  -3  -1  -8 105.328 5.94547  23
   3   1   8 111.906 6.01452  26
   3   1   8 117.122 5.81597  25
   3  -1   8 100.981 5.84838  25
   3  -1   8 95.0635 5.66071  21
  -3  -1  -8 108.406 6.05799   7
   3   1   8 101.339 5.90381   7
  -3  -1  -8 110.590 5.17183   9
  -3   1  -8 107.387 5.65753   6
   3  -1   8 108.124 6.09127   7
   3   1   8 112.408 5.83293   8
  -3   1  -8 102.235 6.17946   7
   3   1   8 105.805 5.74334  21
   3  -1   8 115.292 6.05510  20
  -3  -1  -8 107.850 6.12268  18
   3   1   8 102.076 6.12449  19
  -3   1  -8 99.3784 6.10999  18
   3  -1   8 105.716 5.90598  18
   3  -1   8 112.730 6.11033  19
  -3  -1  -8 117.488 6.00621  17
  -3   1  -8 112.389 5.98335  17
   3  -1   8 108.176 6.01514  16
   3   1   8 105.982 6.14378  16
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   4  -1   7 65.5977 3.56935   6
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   4  -4  -6 1456.73 65.0253   7
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   4   4  -5 3.66067 1.55752   9
   4  -4  -5 3.01550 1.03178   7
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   4   4  -5 3.46252 0.61390  20
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   4   4  -5 1.68438 1.53118  15
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   4   4  -4 1204.67 53.0795   6
   4   4  -4 1201.19 53.0213   4
   4   4  -4 1203.85 53.2336   5
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   4  -4  -4 1221.99 53.5777   1
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   4  -4  -4 1260.35 53.1512  22
   4  -4  -4 1173.32 52.8752   7
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   4   4  -4 1081.93 52.3296  20
   4  -4  -4 1155.48 53.0668  18
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   4   4  -4 1193.05 53.3806  15
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   4   4  -4 1143.85 52.8920  13
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   4   4  -3 498.608 23.3177   6
   4   4  -3 506.255 23.3540   4
   4   4  -3 505.562 23.5323   5
   4  -4  -3 523.375 23.7218   3
   4   4  -3 500.238 23.4582   2
   4  -4  -3 524.178 23.8926   1
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   4  -4  -3 467.593 23.4128  27
   4  -4  -3 510.413 23.3231  29
   4  -4  -3 494.124 23.4068  23
   4  -4  -3 472.364 23.2893  22
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   4   4   2 81.8914 4.71481   7
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   4   4   3 1675.20 79.6512   2
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   4  -4   3 1724.57 80.0457   1
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   4   4   3 1724.43 79.8223  22
   4   4   3 1647.15 79.0579   8
   4  -4   3 1758.67 79.3784   9
   4   4   3 1725.36 79.5292   9
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   4  -4   3 1821.43 79.9420   7
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   4   4   3 1749.90 79.7108   7
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   4   4   3 1730.42 79.6490  17
   4  -4   3 1779.47 79.2144  19
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   4   4   3 1752.30 79.4872  10
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   4   4   4 1304.12 59.6569   4
   4   4   4 1309.10 59.6058   5
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   4   4   4 1245.52 59.0639   6
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   4   4   4 1305.34 59.7733   2
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   4   4   4 1321.43 59.1326  25
   4   4   4 1321.58 59.9651  22
   4   4   4 1322.82 59.2777   8
   4  -4   4 1317.12 59.3721   9
   4   4   4 1299.00 59.6385   9
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   4   4   4 1272.17 59.7954   7
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   4   4   4 1285.44 59.8206  17
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   4   4   4 1291.30 59.6617  10
   4  -4   5 1262.37 55.1949   6
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   4   4   5 1182.20 54.8928   4
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   4   4   5 1194.13 55.0301   2
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   4  -4   5 1250.46 55.4131   1
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   4   4   5 1148.46 55.2902  26
   4   4   5 1208.31 55.2731  22
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   4   4   5 1167.40 55.0736   7
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   4  -4   5 1251.04 55.4183   7
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   4   4   5 1155.32 54.9089  20
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   4   4   5 1167.67 55.1753  16
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   4   4   5 1166.65 55.1630  17
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   4   4   5 1131.66 54.9422  10
   4   4   5 1229.71 55.0435  13
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   4  -4   6 171.344 8.53121   6
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   4   4   9 118.689 6.78514  10
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   4   4  10 11.1189 1.76507   4
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   4   4  10 18.4185 2.69401  22
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   4   4  10 8.67428 1.88566   8
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   4   4  10 11.3086 2.29585  10
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   4   4  10 12.9063 2.14050   7
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   4   4  10 15.0133 2.42517  20
   4   4  10 19.7278 3.03415  19
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   4   4  10 12.2909 2.40120  17
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   4   4  10 18.1189 2.73788  16
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   4   6   2 74.4417 4.34490   7
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   4   9   0 784.365 39.0200   2
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   4  -9   0 818.864 38.3715  27
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   4   9   0 846.166 38.7001   6
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   5   4  -3 103.560 5.84090  15
   5   4  -3 116.026 5.55204  13
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   5  -4  -3 101.799 5.81507  13
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   5   4  -2 21.2906 1.89973   6
   5   4  -2 22.3894 2.14091   4
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   5   4  -1 281.319 12.7822   9
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   5   4  -1 262.857 12.7119  13
   5   4   0 41.5955 2.72041   6
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   5   4   0 44.1995 3.13722   5
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   5  -4   0 34.7018 3.40556   1
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   5  -4   0 46.9382 2.50304  22
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   5   4   0 38.8383 3.04569   9
   5   4   0 49.7641 3.39913   7
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   5  -4   0 48.2599 3.28625   7
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   5   4   0 48.1016 2.86665  17
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   5   4   0 40.9234 2.60651  10
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   5   4   1 4.20982 1.05672   6
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   5   4   1 3.72969 1.06022  20
   5  -4   1 2.43510 1.59600  18
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   5   4   1 4.27659 1.05574  10
   5   4   1 4.45936 1.57822  13
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   5   4   1 2.10849 1.08469  17
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   5  -4   1 1.91439 1.31706   9
   5   4   1 3.45278 0.50612   8
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   5   4   1 2.72406 1.59263   9
   5  -4   1 4.25304 1.69757   7
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   5   4   1 1.59602 1.64877   7
   5  -4   2 584.327 26.9824   3
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  -5   4  -2 572.111 27.0082   1
  -5  -4  -2 544.388 26.5891   1
   5   4   2 562.470 26.6368  13
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   5   4   2 547.753 26.2719  10
   5  -4   2 577.013 26.4894   9
   5  -4   2 584.978 26.9121   7
   5   4   2 571.975 26.5265   9
   5  -4   2 558.022 26.8308   6
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   5   4   2 576.995 26.8273   7
   5   4   2 582.713 25.9064   8
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   5   4   2 532.903 26.2765  20
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   5  -4   2 614.573 26.9512  18
   5   4   2 562.010 26.5099  17
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   5   4   2 558.045 26.1285   6
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   5   4   2 601.325 26.6727   4
   5   4   2 556.847 26.6025   5
  -5   4  -3 1967.95 88.0234   3
   5   4   3 1897.18 87.4349   2
   5  -4   3 1983.85 87.8760   1
  -5  -4  -3 1879.64 87.3188   1
  -5   4  -3 1890.01 87.7034   1
   5  -4   3 1996.32 87.6814   3
   5   4   3 1961.57 87.0920  10
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  -5  -4  -3 1850.62 86.8816  11
   5   4   3 1911.26 86.5189  25
   5  -4   3 1908.98 87.0705   9
   5  -4   3 1963.32 87.7087   7
   5  -4   3 1979.15 87.5864   6
   5   4   3 1855.62 87.1985   9
  -5  -4  -3 1879.54 87.1967   9
   5   4   3 1872.18 87.5158   7
   5   4   3 1949.35 86.7310   8
   5   4   3 1849.79 87.0904  20
   5  -4   3 2082.10 87.7300  18
   5   4   3 1908.31 87.2992  17
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  -5   4  -3 1889.56 87.2632  15
  -5  -4  -3 1953.22 87.5706  15
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   5   4   3 1880.98 86.7573   6
   5   4   3 2057.06 87.3981   4
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   5   4   3 1916.22 87.2939   5
   5   4   4 1186.33 58.3072   6
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   5   4   4 1400.11 59.0680   4
   5   4   4 1274.25 58.9110   5
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   5  -4   4 1391.65 59.3854   3
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   5  -4   4 1365.15 59.5719   1
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   5   4   4 1297.18 59.1303   2
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   5   4   4 1310.46 59.2727  26
   5   4   4 1295.44 59.2409  22
   5   4   4 1277.78 58.3098  25
   5  -4   4 1287.59 58.6189   9
   5   4   4 1316.41 58.9083   9
   5  -4   4 1360.42 59.4914   7
   5  -4   4 1294.99 59.2303   6
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   5   4   4 1298.07 59.2276   7
   5   4   4 1299.83 58.4980   8
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   5   4   4 1298.98 58.8946  20
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   5  -4   4 1320.00 58.7541  19
   5   4   4 1236.50 59.0210  17
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   5  -4   4 1294.54 59.3482  13
   5   4   4 1279.49 58.8293  10
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   5  -4   5 187.229 8.89309   6
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   5   4   5 167.938 8.52766   4
   5   4   5 156.532 8.37832   5
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   5  -4   5 168.906 8.81358   3
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   5   4   5 160.577 8.62422   2
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   5  -4   5 168.223 9.01004   1
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   5   4   5 166.566 8.84927  26
   5   4   5 163.151 7.93978  25
   5   4   5 159.221 8.78978  22
   5   4   5 162.419 8.76915   7
   5   4   5 167.091 8.44237   9
   5  -4   5 174.836 8.02771   9
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   5   4   5 162.272 8.11088   8
   5   4   5 162.000 8.51093  20
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   5  -4   5 176.834 8.38883  19
   5   4   5 180.763 8.77037  17
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   5   4   5 167.187 8.43182  10
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   5  -4   6 678.010 30.0513   6
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   5   4   6 669.593 29.8148   4
   5   4   6 643.412 29.6381   5
   5   4   6 638.580 29.9340   2
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   5  -4   6 690.655 30.1306   3
   5  -4   6 670.584 30.2901   1
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   5   4   6 627.994 30.1925  26
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   5   4   6 650.507 30.1550  22
   5   4   6 641.073 29.3174  25
   5   4   6 644.455 29.6845   9
   5   4   6 634.882 30.0400   7
   5  -4   6 647.630 29.1401   9
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   5   4   6 636.995 29.5034   8
   5   4   6 660.135 29.9040  20
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   5   4   6 634.637 30.5304  19
   5  -4   6 636.007 29.7117  19
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   5   4   6 582.650 29.9369  17
   5   4   6 613.302 30.1708  16
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   5   4   6 622.433 29.7689  10
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   5  -4   7 452.566 19.4614   6
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   5   4   7 404.024 19.1338   4
   5   4   7 405.669 18.9251   5
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   5  -4   7 441.508 19.4925   3
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   5  -4   7 413.840 19.5979   1
   5   4   7 396.992 19.2773   2
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   5   4   7 374.607 19.5955  26
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   5   4   7 412.322 18.7927  25
   5   4   7 405.719 19.5773  22
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   5   4   7 396.078 19.4198   7
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   5  -4   7 368.161 18.2800   9
   5   4   7 425.797 19.0720   9
   5   4   7 402.928 18.9656   8
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   5   4   7 418.092 19.3875  20
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   5   4   7 393.418 19.9829  19
   5  -4   7 432.989 19.2371  19
   5   4   7 416.238 19.5683  17
   5   4   7 403.993 19.7033  16
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   5   4   7 375.623 19.1790  10
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   5  -4   8 332.444 14.9580   6
   5   4   8 301.047 14.6490   4
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   5   4   8 284.286 14.3527   5
   5   4   8 304.357 14.8179   2
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   5  -4   8 321.359 14.9277   3
   5  -4   8 313.405 15.0768   1
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   5  -4   8 302.808 14.6903  29
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   5   4   8 289.908 15.2272  26
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   5   4   8 316.109 14.4547  25
   5   4   8 296.303 15.1310  22
   5   4   8 285.305 14.5591   8
   5   4   8 326.001 14.6054   9
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   5   4   8 294.610 14.9713   7
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   5   4   8 291.051 14.9357  20
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   5   4   8 288.764 15.6102  19
   5  -4   8 304.660 14.8204  19
   5   4   8 290.098 15.1156  17
   5   4   8 315.308 15.4085  16
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   5   4   8 290.502 14.8411  10
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   5   4   9 371.330 18.3869   4
   5   4   9 379.380 18.5558   2
   5  -4   9 398.291 18.8229   1
   5  -4   9 408.198 18.6850   3
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   5  -4   9 400.132 18.6309  29
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   5   4   9 353.806 19.0643  26
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   5  -4   9 379.405 18.5972  21
   5   4   9 351.297 18.2372  25
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   5   4   9 370.865 18.9758  22
   5   4   9 395.182 18.5376   8
   5   4   9 392.771 18.3163   9
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   5   4   9 403.429 18.9320  20
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   5   4   9 379.253 19.4996  19
   5  -4   9 372.389 18.6680  19
   5   4   9 379.478 19.0243  17
   5  -4   9 394.956 19.1247  16
   5   4   9 388.119 19.2353  16
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   5  -4   9 414.134 18.9174  11
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   5   4  10 12.5599 1.93536   4
   5   4  10 12.8236 2.04104   2
   5  -4  10 14.0837 2.18375   3
   5  -4  10 19.1610 2.33195   1
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   5  -4  10 18.9715 2.30017  29
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   5   4  10 12.6118 2.58455  26
   5   4  10 15.0129 1.97466  25
   5  -4  10 20.4104 2.32962  21
   5   4  10 18.1459 2.67654  22
   5   4  10 19.4192 2.19245   8
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   5  -4  10 15.7153 2.36105  19
   5   4  10 19.8834 2.58456  20
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   5   4  10 14.7666 3.10928  19
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   5   4  10 14.5037 2.53409  17
   5  -4  10 13.9369 2.60400  16
   5   4  10 17.8490 2.82562  16
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   5  -4  10 11.7048 2.40677  11
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   5   4  11 128.645 6.65816   4
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   5   4  11 131.442 6.85380   2
   5  -4  11 120.754 6.91944   1
   5  -4  11 121.729 6.85320   2
   5   4  11 123.948 7.63370  26
   5  -4  11 129.770 7.13823  29
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   5   4  11 116.358 7.33413  22
   5   4  11 124.437 6.79455  25
   5  -4  11 121.643 6.99146  21
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   5   4  11 123.819 7.00006   8
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   5   4  11 132.694 7.43030  20
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   5  -4  11 118.831 7.14118  19
   5   4  11 140.650 8.24740  19
   5  -4  11 140.203 7.67541  16
   5   4  11 114.264 7.55399  16
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   7   4   7 45.0904 3.29523   9
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   7   7   5 269.974 14.4612  10
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   7   7   6 17.1132 2.60825   5
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   7   7   6 12.3172 2.54558   2
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   7   7  13 92.5119 6.43350   2
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   7   7  13 85.3648 7.04401  22
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   7   9 -11 265.050 14.5058   6
   7   9 -11 281.338 14.7001   5
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   8   4   5 405.401 21.6303   6
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   8   4   5 469.056 22.5426   5
   8  -4   5 475.032 23.2248   1
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   8   4   5 478.590 22.7798  26
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   8   4   5 482.419 21.6803  25
   8  -4   5 481.808 21.8603   9
   8   4   5 487.516 22.2953   9
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   8   4   5 494.448 22.0055   8
   8   4   5 475.397 22.6522  20
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   8  -4   5 498.935 22.1246  11
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   8   4   6 62.2979 3.72138   6
   8  -4   6 78.6146 5.27708   5
   8   4   6 86.7814 4.95143   5
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   8   4   6 81.8488 5.19043  26
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   8   4   6 85.4497 5.20744  22
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   8   4   6 70.0838 3.79214   6
   8   4   6 83.2970 4.70662   9
   8  -4   6 82.2903 3.86078   9
   8  -4   6 71.9991 3.77535   9
   8   4   6 83.2134 4.44914   8
   8   4   6 85.0281 5.15844  20
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   8  -4   7 329.982 17.5073   5
   8   4   7 352.491 17.1729   5
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   8   4   7 337.551 17.5901   2
   8  -4   7 357.249 17.9148   1
   8   4   7 345.735 17.5631  26
   8   4   7 348.537 16.5823  25
   8   4   7 353.027 17.4904  22
   8  -4   7 360.999 16.7191  21
   8   4   7 366.533 16.9597   9
   8   4   7 379.273 16.9530   8
   8   4   7 337.898 17.5402  20
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   8   6  -7 106.304 5.76178  20
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 -14   1   4 2.71722 4.37592  12
 -14  -1   3 20.4670 5.00853   3
 -14   1   3 20.1744 5.59429   3
  14  -1  -3 30.1882 4.84994   1
 -14   1   3 28.6089 4.25305  18
 -14   1   3 22.2352 3.64861  28
  14   1  -3 21.8576 4.20297   5
  14  -1  -3 26.1402 4.32794   5
  14   1  -3 24.4396 3.65421   6
 -14   1   3 19.9341 5.03816  12
 -14   1   2 5.84721 4.11157  12
 -14  -1   2 5.91392 3.60184  18
 -14   1   2-0.43825 3.45978  18
 -14  -1   2 0.68059 4.53974   3
 -14   1   2 4.85682 4.87816   3
  14   1  -2 5.33236 3.50796   5
  14  -1  -2-1.34401 3.67418   5
  14   1  -2 3.22648 2.76157   6
  14   1  -1 25.9446 4.27760   5
  14  -1  -1 23.1496 4.13907   5
  14   1  -1 26.5418 3.64106   6
 -14  -1   1 27.9474 4.45598  18
 -14   1   1 33.5499 4.85623  18
  14   1   0 43.2232 5.22206   5
  14  -1   0 52.2193 5.28078   5
 -14  -1   0 41.0600 5.50227  18
 -14   1   0 60.9952 6.08104  18
  14   1   1 206.281 11.7946   5
  14  -1   1 182.426 11.5487   5
 -14  -1  -1 217.035 12.4417  18
 -14   1  -1 212.547 12.4966  18
  14   1   2-0.39386 3.19255   5
  14  -1   2-1.59356 3.27746   5
 -14   1  -2 2.69489 3.93687  18
 -14  -1  -2 3.15180 4.09476  18
  14   1   3 16.6337 3.53791   5
  14  -1   3 19.9329 3.73386   5
 -14   1  -3 17.3421 4.59861  18
 -14  -1  -3 12.5982 4.53811  18
  14  -1   4 17.6835 3.73776   5
  14   1   4 26.1343 3.84210   5
 -14   1  -4 19.7197 4.71531  18
 -14  -1  -4 23.7544 4.90254  18
  14  -1   5 20.7917 3.54954   5
  14   2  -9 15.1455 4.08532   6
 -14  -2   9 25.0062 5.09710  27
 -14  -2   9 29.2587 5.37880  23
  14   2  -8 10.5628 3.67443   6
 -14  -2   8 12.0746 4.57825  27
 -14  -2   8 7.98471 4.29825  23
 -14  -2   7 19.6484 4.78230  27
 -14   2   7 15.5083 3.31893  28
  14   2  -7 10.1755 3.44542   6
 -14   2   7 17.7273 5.08498  12
 -14  -2   7 23.7079 4.92908  23
 -14  -2   6 9.47365 4.20191  27
 -14   2   6 7.54279 3.27769  28
  14   2  -6 10.1140 3.34447   6
 -14   2   6 18.7253 5.05844  12
 -14  -2   6 3.42208 3.82446  23
 -14   2   5 114.228 9.81700  30
 -14  -2   5 137.272 9.32043  27
 -14   2   5 128.948 8.07259  28
  14  -2  -5 116.320 8.61603   5
  14   2  -5 120.086 7.91500   6
  14   2  -5 118.467 8.52517   5
 -14   2   5 130.945 10.0159  12
 -14  -2   5 130.543 9.23131  23
 -14   2   4 14.6341 5.13009  30
 -14  -2   4 11.5051 4.15955  27
 -14   2   4 24.8169 3.84277  28
  14   2  -4 14.9124 4.04764   5
  14  -2  -4 14.3019 3.98649   5
  14   2  -4 9.91470 3.30265   6
 -14   2   4 7.95294 4.34072  12
 -14   2   3 40.3837 6.27930  30
 -14   2   3 40.9966 4.63099  28
  14  -2  -3 38.8135 4.97034   5
  14   2  -3 38.2973 4.17904   6
  14   2  -3 41.2184 4.97581   5
 -14   2   3 42.7043 5.90334  12
 -14   2   3 36.9058 4.94911  18
 -14   2   2 16.3501 4.99512  30
  14  -2  -2 19.2084 3.97768   5
  14   2  -2 17.7765 3.26603   6
  14   2  -2 22.7754 4.19321   5
 -14   2   2 25.2491 5.07289  12
 -14  -2   2 13.7743 3.98550  18
 -14   2   2 20.6055 4.29877  18
  14  -2  -1 231.925 13.3865   5
  14   2  -1 215.018 13.1593   5
 -14   2   1 262.204 14.7024  12
 -14  -2   1 240.925 13.5031  18
 -14   2   1 248.125 13.8121  18
  14  -2   0 1.73331 3.36472   5
  14   2   0 2.10723 3.56754   5
 -14   2   0 0.59965 4.21518  12
 -14   2   0 2.50186 3.88511  18
 -14  -2   0 0.47229 3.74151  18
  14  -2   1 11.3470 3.54233   5
  14   2   1 10.2579 3.62341   5
 -14   2  -1 4.67142 4.07168  12
 -14   2  -1-1.04887 3.83990  18
 -14  -2  -1 2.96905 3.89770  18
 -14   2  -2 18.5917 4.73594  18
 -14  -2  -2 10.8437 3.96026  18
  14  -2   2 7.31030 3.45318   5
  14   2   2 12.6550 3.43286   5
 -14   2  -3-1.13647 4.17359  18
 -14  -2  -3 7.54462 3.84828  18
  14  -2   3 7.04906 3.30786   5
  14   2   3 2.67734 3.10545   5
  14   2   4 17.3871 3.62388  20
 -14  -2  -4 14.0071 4.67066  18
  14  -2   4 16.1326 3.59817   5
  14   2   4 18.2439 3.64186   5
  14   2   5 15.5144 3.59692  20
  14  -2   5 14.3375 3.44632   5
  14   3  -9 46.0482 5.05309   6
 -14   3   9 49.0050 4.87682  28
  14   3  -8 13.1857 3.49572   6
 -14  -3   8 6.59484 4.42362  27
 -14   3   8 9.16988 3.46220  28
 -14  -3   8 13.4336 4.69723  23
 -14  -3   7 17.2254 4.99389  27
 -14   3   7 12.4445 3.46251  28
  14   3  -7 14.1957 3.44936   6
 -14   3   7 11.7943 4.86939  12
 -14  -3   7 16.7258 4.65198  23
 -14  -3   6 3.08593 4.31810  27
 -14   3   6 3.16040 3.21677  28
  14   3  -6 1.46861 3.00111   6
 -14   3   6 7.45367 4.61930  12
 -14  -3   6 1.19843 4.08533  23
 -14  -3   5 14.3067 4.45869  27
 -14   3   5 13.9704 3.59542  28
  14   3  -5 15.6681 3.39552   6
 -14   3   5 17.8388 5.07939  12
 -14  -3   5 26.6276 5.03981  23
 -14   3   4 14.4696 4.84470  30
 -14  -3   4 2.88143 4.07503  27
 -14   3   4 19.7848 3.66169  28
 -14  -3   4 5.03002 3.97300  23
  14   3  -4 8.26186 3.07010   6
  14   3  -4 7.54867 3.80715   5
 -14   3   4 12.8731 4.54599  12
 -14   3   3-2.13620 4.85325  30
 -14  -3   3 1.11128 4.00290  27
 -14   3   3 2.45146 3.21206  28
  14  -3  -3 3.35426 3.58143   5
  14   3  -3 3.76260 2.77177   6
  14   3  -3-1.38253 3.59355   5
 -14  -3   3-2.49315 4.24841  13
 -14   3   3 9.40136 4.29470  12
 -14   3   3 5.17541 3.68896  18
 -14   3   2 30.1251 5.70551  30
  14  -3  -2 28.1471 4.66514   5
  14   3  -2 29.4372 4.46050   5
 -14   3   2 23.1673 5.11673  12
 -14   3   2 35.8540 4.93008  18
 -14   3   1 51.6378 6.69925  30
  14  -3  -1 47.6535 5.45234   5
  14   3  -1 49.3355 5.45509   5
 -14   3   1 49.7783 5.99074  12
 -14  -3   1 43.1292 5.25430  18
 -14   3   1 52.9745 5.74079  18
 -14   3   0 182.057 12.5016  30
  14  -3   0 162.865 10.8414   5
  14   3   0 168.354 10.7336   5
 -14   3   0 200.197 11.9733  12
 -14   3   0 193.411 11.5076  18
 -14  -3   0 189.780 11.2109  18
 -14   3  -1 13.8822 4.57067  18
 -14  -3  -1 18.0493 4.18523  18
  14  -3   1 14.2993 4.01820   5
  14   3   1 14.5766 3.66182   5
 -14   3  -2 56.6705 6.06747  18
 -14  -3  -2 62.4470 6.18190  18
  14  -3   2 53.2284 5.34737   5
  14   3   2 46.5377 5.06524   5
 -14   3  -3 2.30395 4.22705  18
 -14  -3  -3-0.53450 3.92263  18
  14  -3   3 2.41866 3.13006   5
  14   3   3 1.16395 3.10980   5
  14  -3   4 2.31996 3.09869   5
  14   3   4-1.11004 3.12086   5
  14  -3   5-3.31219 3.23418   5
 -14   4  11 151.614 9.57222  28
 -14   4  10 108.924 7.78761  28
 -14   4   9 47.1615 4.94732  28
  14   4  -8 46.3574 4.93423   6
 -14   4   8 47.5857 5.16723  28
  14   4  -7 21.2475 3.82793   6
 -14  -4   7 27.7371 5.27798  27
 -14   4   7 20.2431 4.13906  28
 -14  -4   7 30.3219 5.39481  23
 -14  -4   6-3.20748 4.41773  27
 -14   4   6 2.13908 3.53241  28
  14   4  -6 5.06532 3.12496   6
 -14  -4   6-3.52028 4.18519  13
 -14   4   6-1.97427 4.50836  12
 -14  -4   6 2.50497 4.40163  23
 -14  -4   5 1.24599 4.11845  27
 -14   4   5 7.76611 3.65118  28
  14   4  -5 12.7054 3.39209   6
 -14  -4   5 1.79923 4.16231  13
 -14   4   5 1.91956 4.15697  12
 -14  -4   5 12.1511 4.34408  23
 -14  -4   4-2.41776 4.53637  27
 -14   4   4 5.22642 3.63543  28
  14   4  -4 0.32433 2.75503   6
 -14  -4   4-2.35515 4.17991  23
 -14   4   4 9.32999 4.45872  12
 -14  -4   3 20.4796 4.73852  27
 -14   4   3 17.5907 3.93915  28
 -14   4   3 22.9449 5.04767  12
 -14   4   2 4.81341 4.83303  30
 -14  -4   2-2.26617 3.77763  27
  14   4  -2 0.46272 3.48767   5
 -14   4   2-1.17040 3.96653  12
 -14   4   2 0.94545 3.63969  18
  14   4  -1 37.3451 5.08592   5
 -14   4   1 32.3787 5.63354  30
 -14  -4   1 39.5595 4.89590  18
 -14   4   1 42.3625 5.34877  18
  14   4   0 0.87268 3.37407   5
 -14   4   0-0.66078 4.30736  30
 -14  -4   0 2.29638 3.63832  18
 -14   4   0 2.60903 4.06794  18
  14   4   1 4.25769 3.45992   5
 -14   4  -1 4.53302 4.30092  30
 -14  -4  -1 6.78202 3.88990  18
 -14   4  -1 6.53453 4.19987  18
  14   4   2-0.40988 3.28492   5
 -14  -4  -2 0.50671 3.73543  18
 -14   4  -2-2.82626 4.01259  18
  14   4   3 17.8518 3.91847   5
 -14  -4  -3 23.2875 4.79134  18
 -14   5   8 5.83353 3.71517  28
  14   5  -8 12.6000 3.67440   6
 -14   5   7-0.90544 3.57185  28
  14   5  -7-0.37598 3.07050   6
 -14   5   6 0.45868 3.51689  28
  14   5  -6 0.71442 3.14598   6
 -14   5   5 17.0917 3.86302  28
 -14   5   5 12.9350 4.55224  12
 -14  -5   4-3.15360 4.27646  27
 -14   5   4-2.79570 3.66313  28
 -14   5   4-1.19393 4.00400  12
 -14   5   3-1.87802 3.64587  28
 -14   5   0 9.61515 4.31232  18
 -14  -5   0 6.86807 3.60173  18
 -14  -5  -1 2.40315 3.60848  18
  14   5   2 13.0493 3.84309   5
 -14  -5  -2 15.6325 4.13778  18
  14   5   3 51.6240 5.34185   5
  14  -6  -6 2.69246 3.72050   9
 -14  -6  -1 34.9526 4.92298  18
  15   0  -3-2.50640 3.15534   6
  15   1  -4-2.50602 3.24391   6
   0   0   0    0.00    0.00   0
TITL elg_nb11_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073   9.139773  11.152471  16.379500  90.0000  97.0806  90.0000
ZERR    4.00   0.000098   0.000112   0.000165   0.0000   0.0009   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S
UNIT 56.00 68.00 12.00 20.00 4.00
REM  CrysAlisPro recorded range (K): Min=99.8; max=100.2; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              17245
_shelx_res_file
;
TITL elg_nb11 in P2(1)/c
    shelx.res
    created by SHELXL-2018/3 at 10:18:46 on 23-Mar-2021
CELL 0.71073   9.139773  11.152471  16.379500  90.0000  97.0806  90.0000
ZERR    4.00   0.0002   0.00022   0.00033   0.0000   0.002   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S
UNIT 56.00 68.00 12.00 20.00 4.00
TEMP -173
SIZE 0.24 0.2 0.08
L.S.  8
FMAP 2
PLAN 10
ACTA 70
CONF
OMIT    -3   8   1
OMIT     3   4   4
OMIT     3   4   2
OMIT     3   6   0
OMIT     3   6   5
REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, y+1/2, -z+1/2
HTAB N3 O1_$1
HTAB N3 O4
EQIV $2 -x+2, y+1/2, -z+1/2
HTAB N3 O5_$2
EQIV $3 -x+2, y-1/2, -z+1/2
HTAB C6 O4_$3
EQIV $4 -x+1, -y+1, -z
HTAB C8 O1_$4
WGHT    0.054300    0.321700
FVAR       0.76623
N1    3    0.719236    0.513181    0.224961    11.00000    0.01879    0.01203 =
         0.01509   -0.00152    0.00269   -0.00278
N2    3    0.807271    0.618737    0.239756    11.00000    0.01358    0.01104 =
         0.01471   -0.00001    0.00156   -0.00006
C3    1    0.706931    0.713227    0.252003    11.00000    0.01351    0.01260 =
         0.01456    0.00023    0.00261    0.00057
C4    1    0.565561    0.670982    0.242881    11.00000    0.01301    0.01880 =
         0.01974   -0.00153    0.00320   -0.00094
AFIX  43
H4    2    0.479736    0.716052    0.249768    11.00000   -1.20000
AFIX   0
C5    1    0.569535    0.547785    0.221285    11.00000    0.01734    0.01930 =
         0.01614   -0.00039    0.00291   -0.00496
O1    4    0.470574    0.475134    0.199554    11.00000    0.02420    0.02830 =
         0.02620   -0.00384    0.00300   -0.01401
N3    3    0.758935    0.823010    0.270394    11.00000    0.01669    0.01147 =
         0.02611   -0.00131    0.00401   -0.00030
H01   2    0.693282    0.883240    0.276158    11.00000    0.02904
H02   2    0.847603    0.840209    0.261894    11.00000    0.02945
C6    1    0.759262    0.436043    0.159595    11.00000    0.02958    0.01221 =
         0.01448   -0.00071    0.00285    0.00139
AFIX  23
H6A   2    0.692061    0.366114    0.153801    11.00000   -1.20000
H6B   2    0.860733    0.405756    0.174982    11.00000   -1.20000
AFIX   0
C7    1    0.751481    0.500428    0.077539    11.00000    0.02284    0.01506 =
         0.01417   -0.00092    0.00110    0.00143
C8    1    0.810581    0.485132   -0.058578    11.00000    0.03727    0.01823 =
         0.01565    0.00232    0.00600    0.00519
AFIX  23
H8A   2    0.884230    0.550504   -0.056465    11.00000   -1.20000
H8B   2    0.712342    0.518726   -0.078401    11.00000   -1.20000
AFIX   0
O2    4    0.700220    0.598731    0.063710    11.00000    0.04176    0.01722 =
         0.01877    0.00153    0.00417    0.00965
O3    4    0.809799    0.432004    0.022840    11.00000    0.03266    0.01790 =
         0.01441    0.00122    0.00453    0.00730
C9    1    0.849359    0.387000   -0.115059    11.00000    0.04617    0.02196 =
         0.01961    0.00113    0.01209    0.00691
AFIX 137
H9A   2    0.856512    0.420399   -0.169766    11.00000   -1.50000
H9B   2    0.772657    0.325136   -0.119119    11.00000   -1.50000
H9C   2    0.944187    0.351494   -0.093111    11.00000   -1.50000
AFIX   0
S1    5    0.945186    0.591881    0.318530    11.00000    0.01253    0.01380 =
         0.01577    0.00157    0.00218    0.00071
O4    4    1.023188    0.702990    0.330307    11.00000    0.01623    0.01887 =
         0.02510    0.00314   -0.00029   -0.00522
O5    4    1.018518    0.487578    0.292501    11.00000    0.01891    0.02049 =
         0.02100    0.00221    0.00564    0.00769
C10   1    0.858099    0.555824    0.404450    11.00000    0.01645    0.01282 =
         0.01389   -0.00002    0.00173    0.00007
C11   1    0.835634    0.435571    0.421385    11.00000    0.02665    0.01361 =
         0.01780    0.00067    0.00678    0.00045
AFIX  43
H11   2    0.869968    0.374683    0.387917    11.00000   -1.20000
AFIX   0
C12   1    0.762141    0.405634    0.488057    11.00000    0.02930    0.01742 =
         0.01885    0.00210    0.00701   -0.00248
AFIX  43
H12   2    0.747436    0.323625    0.500452    11.00000   -1.20000
AFIX   0
C13   1    0.709710    0.494562    0.536992    11.00000    0.01720    0.02395 =
         0.01408   -0.00042    0.00138   -0.00169
C14   1    0.734761    0.614511    0.519092    11.00000    0.02508    0.02067 =
         0.01818   -0.00386    0.00518    0.00132
AFIX  43
H14   2    0.700833    0.675486    0.552637    11.00000   -1.20000
AFIX   0
C15   1    0.808585    0.646438    0.452955    11.00000    0.02551    0.01422 =
         0.01867   -0.00257    0.00455    0.00035
AFIX  43
H15   2    0.824955    0.728372    0.441058    11.00000   -1.20000
AFIX   0
C16   1    0.628162    0.460365    0.607915    11.00000    0.02229    0.03933 =
         0.01654    0.00090    0.00527   -0.00454
AFIX 137
H16A  2    0.699167    0.440717    0.655867    11.00000   -1.50000
H16B  2    0.565744    0.390460    0.592686    11.00000   -1.50000
H16C  2    0.566462    0.527646    0.621388    11.00000   -1.50000
AFIX   0
HKLF 4
REM  elg_nb11 in P2(1)/c
REM wR2 = 0.0937, GooF = S = 1.047, Restrained GooF = 1.047 for all data
REM R1 = 0.0313 for 6502 Fo > 4sig(Fo) and 0.0370 for all 7466 data
REM 218 parameters refined using 0 restraints
END
WGHT      0.0543      0.3219
REM Highest difference peak  0.579,  deepest hole -0.304,  1-sigma level  0.056
Q1    1   0.6320  0.6957  0.2516  11.00000  0.05    0.58
Q2    1   0.8016  0.4233  0.4551  11.00000  0.05    0.55
Q3    1   0.8376  0.6012  0.4281  11.00000  0.05    0.51
Q4    1   0.7185  0.5534  0.5283  11.00000  0.05    0.50
Q5    1   0.8484  0.5008  0.4090  11.00000  0.05    0.47
Q6    1   0.7701  0.6377  0.4907  11.00000  0.05    0.46
Q7    1   0.9016  0.5775  0.3609  11.00000  0.05    0.46
Q8    1   0.5660  0.6140  0.2285  11.00000  0.05    0.46
Q9    1   0.7266  0.4483  0.5094  11.00000  0.05    0.45
Q10   1   0.8321  0.4383 -0.0862  11.00000  0.05    0.41
;
_shelx_res_checksum              83016
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 0.71924(7) 0.51318(5) 0.22496(4) 0.01525(10) Uani d 1 . .
N N2 0.80727(6) 0.61874(5) 0.23976(3) 0.01313(9) Uani d 1 . .
C C3 0.70693(7) 0.71323(6) 0.25200(4) 0.01349(10) Uani d 1 . .
C C4 0.56556(7) 0.67098(6) 0.24288(4) 0.01709(11) Uani d 1 . .
H H4 0.479736 0.716052 0.249768 0.021 Uiso calc 1 . .
C C5 0.56954(8) 0.54779(6) 0.22128(4) 0.01753(12) Uani d 1 . .
O O1 0.47057(7) 0.47513(6) 0.19955(4) 0.02624(12) Uani d 1 . .
N N3 0.75894(7) 0.82301(5) 0.27039(4) 0.01797(11) Uani d 1 . .
H H01 0.6933(15) 0.8832(12) 0.2762(8) 0.029(3) Uiso d 1 . .
H H02 0.8476(15) 0.8402(12) 0.2619(8) 0.029(3) Uiso d 1 . .
C C6 0.75926(9) 0.43604(6) 0.15959(4) 0.01874(12) Uani d 1 . .
H H6A 0.692061 0.366114 0.153801 0.022 Uiso calc 1 . .
H H6B 0.860733 0.405756 0.174982 0.022 Uiso calc 1 . .
C C7 0.75148(8) 0.50043(6) 0.07754(4) 0.01746(12) Uani d 1 . .
C C8 0.81058(10) 0.48513(7) -0.05858(5) 0.02349(14) Uani d 1 . .
H H8A 0.884230 0.550504 -0.056465 0.028 Uiso calc 1 . .
H H8B 0.712342 0.518726 -0.078401 0.028 Uiso calc 1 . .
O O2 0.70022(8) 0.59873(5) 0.06371(4) 0.02588(12) Uani d 1 . .
O O3 0.80980(7) 0.43200(5) 0.02284(3) 0.02152(11) Uani d 1 . .
C C9 0.84936(12) 0.38700(8) -0.11506(5) 0.02858(17) Uani d 1 . .
H H9A 0.856512 0.420399 -0.169766 0.043 Uiso calc 1 . .
H H9B 0.772657 0.325136 -0.119119 0.043 Uiso calc 1 . .
H H9C 0.944187 0.351494 -0.093111 0.043 Uiso calc 1 . .
S S1 0.94519(2) 0.59188(2) 0.31853(2) 0.01400(4) Uani d 1 . .
O O4 1.02319(6) 0.70299(5) 0.33031(4) 0.02030(10) Uani d 1 . .
O O5 1.01852(6) 0.48758(5) 0.29250(3) 0.01987(10) Uani d 1 . .
C C10 0.85810(7) 0.55582(6) 0.40445(4) 0.01440(10) Uani d 1 . .
C C11 0.83563(9) 0.43557(6) 0.42138(4) 0.01902(12) Uani d 1 . .
H H11 0.869968 0.374683 0.387917 0.023 Uiso calc 1 . .
C C12 0.76214(9) 0.40563(7) 0.48806(5) 0.02152(13) Uani d 1 . .
H H12 0.747436 0.323625 0.500452 0.026 Uiso calc 1 . .
C C13 0.70971(8) 0.49456(7) 0.53699(4) 0.01845(12) Uani d 1 . .
C C14 0.73476(9) 0.61451(7) 0.51909(5) 0.02110(13) Uani d 1 . .
H H14 0.700833 0.675486 0.552637 0.025 Uiso calc 1 . .
C C15 0.80858(9) 0.64644(6) 0.45295(4) 0.01932(12) Uani d 1 . .
H H15 0.824955 0.728372 0.441058 0.023 Uiso calc 1 . .
C C16 0.62816(9) 0.46037(9) 0.60792(5) 0.02581(15) Uani d 1 . .
H H16A 0.699167 0.440717 0.655867 0.039 Uiso calc 1 . .
H H16B 0.565744 0.390460 0.592686 0.039 Uiso calc 1 . .
H H16C 0.566462 0.527646 0.621388 0.039 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0188(2) 0.0120(2) 0.0151(2) -0.00278(17) 0.00269(18) -0.00152(17)
N2 0.0136(2) 0.0110(2) 0.0147(2) -0.00006(16) 0.00156(16) -0.00001(16)
C3 0.0135(2) 0.0126(2) 0.0146(2) 0.00057(18) 0.00261(18) 0.00023(18)
C4 0.0130(2) 0.0188(3) 0.0197(3) -0.0009(2) 0.0032(2) -0.0015(2)
C5 0.0173(3) 0.0193(3) 0.0161(3) -0.0050(2) 0.0029(2) -0.0004(2)
O1 0.0242(3) 0.0283(3) 0.0262(3) -0.0140(2) 0.0030(2) -0.0038(2)
N3 0.0167(2) 0.0115(2) 0.0261(3) -0.00030(18) 0.0040(2) -0.00131(19)
C6 0.0296(3) 0.0122(2) 0.0145(3) 0.0014(2) 0.0028(2) -0.0007(2)
C7 0.0228(3) 0.0151(3) 0.0142(3) 0.0014(2) 0.0011(2) -0.0009(2)
C8 0.0373(4) 0.0182(3) 0.0157(3) 0.0052(3) 0.0060(3) 0.0023(2)
O2 0.0418(3) 0.0172(2) 0.0188(2) 0.0097(2) 0.0042(2) 0.00153(18)
O3 0.0327(3) 0.0179(2) 0.0144(2) 0.0073(2) 0.00453(19) 0.00122(17)
C9 0.0462(5) 0.0220(3) 0.0196(3) 0.0069(3) 0.0121(3) 0.0011(3)
S1 0.01253(7) 0.01380(7) 0.01577(7) 0.00071(4) 0.00218(5) 0.00157(5)
O4 0.0162(2) 0.0189(2) 0.0251(2) -0.00522(17) -0.00029(18) 0.00314(18)
O5 0.0189(2) 0.0205(2) 0.0210(2) 0.00769(18) 0.00564(18) 0.00221(18)
C10 0.0165(3) 0.0128(2) 0.0139(2) 0.00007(19) 0.00173(19) -0.00002(19)
C11 0.0266(3) 0.0136(3) 0.0178(3) 0.0004(2) 0.0068(2) 0.0007(2)
C12 0.0293(4) 0.0174(3) 0.0188(3) -0.0025(2) 0.0070(3) 0.0021(2)
C13 0.0172(3) 0.0239(3) 0.0141(3) -0.0017(2) 0.0014(2) -0.0004(2)
C14 0.0251(3) 0.0207(3) 0.0182(3) 0.0013(2) 0.0052(2) -0.0039(2)
C15 0.0255(3) 0.0142(3) 0.0187(3) 0.0004(2) 0.0045(2) -0.0026(2)
C16 0.0223(3) 0.0393(4) 0.0165(3) -0.0045(3) 0.0053(2) 0.0009(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C5 N1 N2 . . 107.67(5) y
C5 N1 C6 . . 117.34(6) y
N2 N1 C6 . . 115.11(5) y
C3 N2 N1 . . 105.89(5) y
C3 N2 S1 . . 116.65(4) y
N1 N2 S1 . . 109.25(4) y
N3 C3 C4 . . 130.31(6) ?
N3 C3 N2 . . 119.47(6) ?
C4 C3 N2 . . 110.21(6) y
C3 C4 C5 . . 107.94(6) y
O1 C5 N1 . . 120.24(7) y
O1 C5 C4 . . 131.82(7) y
N1 C5 C4 . . 107.90(6) y
N1 C6 C7 . . 112.54(6) ?
O2 C7 O3 . . 124.92(7) ?
O2 C7 C6 . . 124.94(7) ?
O3 C7 C6 . . 110.15(6) ?
O3 C8 C9 . . 107.14(6) ?
C7 O3 C8 . . 115.33(6) ?
O4 S1 O5 . . 119.96(4) ?
O4 S1 N2 . . 104.95(3) ?
O5 S1 N2 . . 104.19(3) ?
O4 S1 C10 . . 111.08(3) ?
O5 S1 C10 . . 109.21(3) ?
N2 S1 C10 . . 106.30(3) ?
C11 C10 C15 . . 121.27(6) ?
C11 C10 S1 . . 118.43(5) ?
C15 C10 S1 . . 120.27(5) ?
C10 C11 C12 . . 119.05(6) ?
C11 C12 C13 . . 120.87(7) ?
C14 C13 C12 . . 118.93(6) ?
C14 C13 C16 . . 121.02(7) ?
C12 C13 C16 . . 120.05(7) ?
C15 C14 C13 . . 121.14(7) ?
C14 C15 C10 . . 118.72(7) ?
C3 C4 H4 . . 126.0 ?
C5 C4 H4 . . 126.0 ?
C3 N3 H01 . . 118.5(8) ?
C3 N3 H02 . . 119.0(9) ?
H01 N3 H02 . . 119.8(12) ?
N1 C6 H6A . . 109.1 ?
C7 C6 H6A . . 109.1 ?
N1 C6 H6B . . 109.1 ?
C7 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.8 ?
O3 C8 H8A . . 110.3 ?
C9 C8 H8A . . 110.3 ?
O3 C8 H8B . . 110.3 ?
C9 C8 H8B . . 110.3 ?
H8A C8 H8B . . 108.5 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C14 C15 H15 . . 120.6 ?
C10 C15 H15 . . 120.6 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 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 C5 . 1.4157(9) y
N1 N2 . 1.4296(8) y
N1 C6 . 1.4549(9) y
N2 C3 . 1.4273(8) y
N2 S1 . 1.7154(6) y
C3 N3 . 1.3343(8) ?
C3 C4 . 1.3661(9) y
C4 C5 . 1.4203(10) y
C5 O1 . 1.2337(8) ?
C6 C7 . 1.5177(10) ?
C7 O2 . 1.2027(8) ?
C7 O3 . 1.3367(9) ?
C8 O3 . 1.4601(9) ?
C8 C9 . 1.5033(11) ?
S1 O4 . 1.4308(6) ?
S1 O5 . 1.4334(5) ?
S1 C10 . 1.7470(7) ?
C10 C11 . 1.3899(9) ?
C10 C15 . 1.3950(9) ?
C11 C12 . 1.3914(10) ?
C12 C13 . 1.3966(11) ?
C13 C14 . 1.3944(11) ?
C13 C16 . 1.5046(10) ?
C14 C15 . 1.3913(11) ?
C4 H4 . 0.9500 ?
N3 H01 . 0.913(13) ?
N3 H02 . 0.861(13) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H01 O1 2_655 0.913(13) 1.897(13) 2.7884(8) 164.7(12) yes
N3 H02 O4 . 0.861(13) 2.394(13) 2.8291(8) 111.8(10) yes
N3 H02 O5 2_755 0.861(13) 2.294(13) 3.0139(8) 141.3(12) yes
C6 H6B O4 2_745 0.99 2.50 3.2642(9) 133.4 yes
C8 H8B O1 3_665 0.99 2.43 3.2663(11) 141.5 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 N2 C3 . . . . 5.12(7) ?
C6 N1 N2 C3 . . . . 138.08(6) ?
C5 N1 N2 S1 . . . . 131.52(5) ?
C6 N1 N2 S1 . . . . -95.52(6) y
N1 N2 C3 N3 . . . . 177.46(6) ?
S1 N2 C3 N3 . . . . 55.69(7) ?
N1 N2 C3 C4 . . . . -1.86(7) ?
S1 N2 C3 C4 . . . . -123.63(5) ?
N3 C3 C4 C5 . . . . 178.65(7) ?
N2 C3 C4 C5 . . . . -2.13(8) ?
N2 N1 C5 O1 . . . . 171.51(6) ?
C6 N1 C5 O1 . . . . 39.75(9) ?
N2 N1 C5 C4 . . . . -6.48(7) ?
C6 N1 C5 C4 . . . . -138.24(6) ?
C3 C4 C5 O1 . . . . -172.33(8) ?
C3 C4 C5 N1 . . . . 5.35(8) ?
C5 N1 C6 C7 . . . . 69.88(8) ?
N2 N1 C6 C7 . . . . -58.40(8) ?
N1 C6 C7 O2 . . . . -9.23(11) ?
N1 C6 C7 O3 . . . . 170.80(6) y
O2 C7 O3 C8 . . . . 0.85(12) ?
C6 C7 O3 C8 . . . . -179.18(6) y
C9 C8 O3 C7 . . . . -168.27(7) y
C3 N2 S1 O4 . . . . -58.13(5) ?
N1 N2 S1 O4 . . . . -178.12(4) ?
C3 N2 S1 O5 . . . . 174.95(5) ?
N1 N2 S1 O5 . . . . 54.96(5) ?
C3 N2 S1 C10 . . . . 59.64(5) ?
N1 N2 S1 C10 . . . . -60.35(5) ?
O4 S1 C10 C11 . . . . -151.48(6) ?
O5 S1 C10 C11 . . . . -16.96(7) ?
N2 S1 C10 C11 . . . . 94.90(6) ?
O4 S1 C10 C15 . . . . 30.51(7) ?
O5 S1 C10 C15 . . . . 165.03(6) ?
N2 S1 C10 C15 . . . . -83.11(6) ?
C15 C10 C11 C12 . . . . 0.06(11) ?
S1 C10 C11 C12 . . . . -177.93(6) ?
C10 C11 C12 C13 . . . . 0.78(12) ?
C11 C12 C13 C14 . . . . -1.31(12) ?
C11 C12 C13 C16 . . . . 178.92(7) ?
C12 C13 C14 C15 . . . . 1.01(12) ?
C16 C13 C14 C15 . . . . -179.22(7) ?
C13 C14 C15 C10 . . . . -0.20(11) ?
C11 C10 C15 C14 . . . . -0.35(11) ?
S1 C10 C15 C14 . . . . 177.60(6) ?

_cod_database_fobs_code 2243828