#------------------------------------------------------------------------------
#$Date: 2025-01-31 04:49:49 +0200 (Fri, 31 Jan 2025) $
#$Revision: 297543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023369.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_2023369
loop_
_publ_author_name
'Brydson, Rowan K. H.'
'Gray, Morven L.'
'Kennedy, Alan R.'
'O'Hara, Benjamin C.'
'Reid, Michael W.'
'Ugbolue, Ifeka'
_publ_section_title
;
 On the deprotonation of chlorothiazide
;
_journal_coeditor_code           QF3065
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              102
_journal_page_last               108
_journal_paper_doi               10.1107/S2053229625000701
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Na (C7 H5 Cl N3 O4 S2) (H2 O1)2], 0.5H2 O1'
_chemical_formula_moiety         'C7 H5 Cl K N3 O4 S2, 2.5(H2 O1)'
_chemical_formula_sum            'C7 H10 Cl K N3 O6.5 S2'
_chemical_formula_weight         378.85
_chemical_name_systematic
'Poly[[diaqua(\m~4~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)potassium] hemihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.7340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3139(2)
_cell_length_b                   7.36220(10)
_cell_length_c                   19.9670(2)
_cell_measurement_reflns_used    12825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3850
_cell_measurement_theta_min      4.4780
_cell_volume                     2653.40(5)
_computing_cell_refinement
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
Crysalis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXL in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  ' Rigaku Synergy-i'
_diffrn_measurement_method       ' omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13919
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.542
_diffrn_reflns_theta_min         4.494
_diffrn_source                   ' microsource tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_description       'fragment cut from large prism'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.378
_refine_ls_extinction_coef       0.00031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0343P)^2^+3.9765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                2503
_reflns_number_total             2543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3065.cif
_cod_data_source_block           KCTZ
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H10 Cl K N3 O6.50 S2'
_cod_database_code               2023369
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
   0   0   1-1.00058 4.80855  12
   0   0   2 32286.7 514.642   7
   0   0   2 32524.3 512.638  12
   0   0  -2 32426.3 512.129  42
   0   0   2 31369.1 501.746  43
   0   0   2 32456.8 492.484  44
   0   0   2 29948.8 511.531  15
   0   0  -2 30341.5 501.722  18
   0   0   2 29476.2 511.582  16
   0   0   3 12.4904 17.7768  12
   0   0   3 12.9832 17.8297   7
   0   0   3 13.9585 14.7769  43
   0   0  -3 2.89094 16.6462  42
   0   0   3 4.69789 12.5122  44
   0   0  -3 9.18974 14.0627  18
   0   0   3 6.27816 16.7029  16
   0   0   3 29.6822 17.9906  15
   0   0   4 17253.2 342.274  12
   0   0   4 17309.8 348.691   7
   0   0   4 16966.3 307.587  44
   0   0   4 16685.6 325.553  43
   0   0  -4 18237.6 341.120  42
   0   0  -4 16609.4 325.232  18
   0   0   4 15899.8 335.792  16
   0   0   4 16002.1 336.190  15
   0   0   5 56.0231 32.9787   7
   0   0   5 37.5022 28.8835  12
   0   0   5 52.6652 21.6123  44
   0   0  -5 37.0151 26.9443  42
   0   0   5 10.9752 24.7091  43
   0   0  -5 71.7473 26.5405  18
   0   0   5 12.8629 25.3236  15
   0   0   5 30.9747 27.6537  16
   0   0   6 147122. 2299.83   7
   0   0   6 141793. 2290.50  12
   0   0  -6 151860. 2271.30  42
   0   0   6 147748. 2264.96  43
   0   0   6 146195. 2226.66  44
   0   0  -6 139396. 2257.40  18
   0   0   6 142833. 2278.61  15
   0   0   6 144230. 2280.75  16
   0   0   7 15.1072 32.6022  12
   0   0   7 12.1157 32.3297   7
   0   0   7 3.31087 25.5647  43
   0   0  -7 9.46118 27.4959  42
   0   0   7 11.4885 19.0284  44
   0   0   7 142.368 37.1229  15
   0   0   7 128.392 37.4525  16
   0   0  -7 63.5794 29.8099  18
   0   0   8 52837.2 999.246   7
   0   0   8 52898.0 985.499  12
   0   0  -8 55342.8 962.501  42
   0   0  -8 52841.2 955.755  18
   0   0   8 55568.7 981.307  15
   0   0   8 55659.5 983.327  16
   0   0   9 13.8609 29.8480  43
   0   0  -9 210.027 45.2453  42
   0   0   9 10.5994 34.8414   7
   0   0   9-14.2655 29.6020  12
   0   0   9 40.4609 32.9305   2
   0   0   9 22.3737 32.3191   3
   0   0   9 135.899 40.6373  16
   0   0   9 122.047 38.2316  15
   0   0  -9-4.15686 29.1537  18
   0   0 -10 16851.3 424.248  42
   0   0  10 15626.4 432.598  43
   0   0  10 15799.1 452.731   7
   0   0  10 15613.5 437.544  12
   0   0  10 16752.3 435.725   3
   0   0  10 16956.0 438.346   2
   0   0 -10 16129.6 415.815  18
   0   0  10 16663.1 433.914  15
   0   0  10 17005.7 438.294  16
   0   0 -11 31.0141 30.2656  42
   0   0  11 19.6626 40.0065   7
   0   0  11 5.54892 29.5302  16
   0   0 -11 20.5335 29.3966  18
   0   0  11 38.6067 27.7640  15
   0   0  11 33.9562 34.5458   3
   0   0  11 56.8285 37.3605   2
   0   0 -12 74746.9 1403.64  18
   0   0  12 80545.3 1452.04   3
   0   0  12 79470.1 1451.64   2
   0   0  12 77936.8 1466.57  43
   0   0 -12 80322.1 1424.35  42
   0   0 -13-6.32565 33.6578  42
   0   0  13 15.2351 36.0133  43
   0   0  13 4.62147 19.7456  40
   0   0  13 15.7758 24.0185  19
   0   0 -13 7.27240 18.7160  34
   0   0  13 6.95935 33.9807   3
   0   0  13 27.6549 41.3445   2
   0   0 -13 57.7447 21.3294  21
   0   0  13 15.7011 22.8129  20
   0   0 -14 6.88096 48.3100  42
   0   0  14 216.180 65.8189  43
   0   0  14 204.196 34.6250  40
   0   0 -14 88.2485 45.9952  13
   0   0  14 167.784 38.0863  19
   0   0 -14 181.206 35.7775  34
   0   0  14 143.997 53.9961   3
   0   0  14 135.335 51.9720   2
   0   0 -14 161.029 55.6478   1
   0   0  14 211.527 40.2701  20
   0   0 -14 192.952 30.7276  21
   0   0  15-8.84578 43.1911  43
   0   0  15 27.1616 22.7307  40
   0   0  15 26.3700 26.2827  19
   0   0 -15-8.62222 37.9481  13
   0   0 -15 64.6000 28.8893  34
   0   0  15-8.09237 41.9093   2
   0   0 -15 21.3079 21.5669   5
   0   0 -15-17.3698 33.5248   1
   0   0  15-8.16797 43.4599   3
   0   0  15 23.3295 26.1587  20
   0   0 -15 2.37479 19.8741  21
   0   0  16 60.4288 26.3056  40
   0   0 -16 27.2665 35.0986  13
   0   0  16 141.858 35.7350  19
   0   0 -16 46.6911 25.2092  34
   0   0  16 258.411 68.9550   2
   0   0 -16 36.7897 40.4923   1
   0   0  16 165.193 60.0441   3
   0   0 -16 81.7102 29.2019   5
   0   0  16 159.217 37.5894  20
   0   0 -16 27.8783 21.8997  21
   0   0  17 2.98458 22.4586  40
   0   0  17 9.12549 27.7864  19
   0   0 -17 9.37448 39.6402  13
   0   0 -17 15.0335 27.4655  34
   0   0 -17 9.53749 32.9291   1
   0   0 -17 32.0279 24.8794   5
   0   0 -17 10.5201 22.2428  21
   0   0  17 15.1249 26.3702  20
   0   0  18 67910.4 1109.97  40
   0   0 -18 63611.0 1100.73  34
   0   0 -18 62406.6 1095.12   5
   0   0  18 65257.3 1101.60  20
   0   0  18 65401.4 1101.89  19
   0   0 -18 67039.5 1090.50  21
   0   0  19 2.94878 24.6769  40
   0   0  19-5.63923 24.0928  19
   0   0 -19 17.5911 23.7394  34
   0   0 -19 11.3099 23.6618   5
   0   0 -19 23.6184 24.1850  21
   0   0  19 5.60230 26.4857  20
   0   0 -20 8681.07 234.448  34
   0   0 -20 8757.74 226.111  21
   0   0  20 8845.80 236.010  40
   0   0 -21 47.3111 24.8407   5
   0   0  21 4.91282 21.4145  40
   0   0 -21 6.57972 21.2510  21
   0   0 -22 2517.41 97.0084   5
   0   0 -22 2519.10 93.7425  21
   0   0  22 2241.80 94.7960  40
   0   0 -23 8.63773 15.4226  21
   0   0  23 11.5851 16.0373  40
   0   0 -23 43.2423 18.2368   5
   0   0 -24 61881.6 964.389   5
   0   2   0 287996. 4218.48  17
   0  -2   0 280407. 4206.44  10
   0  -2   0 283442. 4186.49  11
   0  -2   0 282895. 4207.05   8
   0   2   1 7506.30 185.122  17
   0   2  -1 7865.84 190.853  17
   0   2   1 7412.71 200.082  44
   0  -2   1 7845.49 200.150  41
   0  -2  -1 7096.06 160.032  42
   0  -2  -1 6982.35 201.218  41
   0  -2  -1 7239.63 179.621  10
   0  -2  -1 7562.81 182.254   8
   0  -2   1 7536.76 164.916  11
   0  -2  -1 7491.81 170.797  11
   0   2  -2 23365.6 439.571  17
   0   2   2 22771.4 432.508  17
   0  -2  -2 23022.7 415.778  42
   0   2   2 23011.4 458.319  44
   0  -2   2 22511.6 440.673  41
   0  -2  -2 23375.3 464.647  41
   0  -2   2 23737.1 407.628  11
   0  -2  -2 23142.4 431.506  10
   0   2  -2 23406.7 440.885   9
   0  -2  -2 23224.2 432.449   8
   0   2  -3 5609.47 167.083  17
   0   2   3 5803.96 184.829  44
   0  -2   3 5609.27 163.371  41
   0  -2  -3 5659.94 187.576  41
   0  -2  -3 5584.92 162.065  42
   0   2  -3 5617.89 167.162   9
   0  -2  -3 5735.06 166.506   8
   0  -2  -3 5903.37 168.554  10
   0  -2   3 6121.61 148.251  11
   0  -2   4 1549.14 78.2986  43
   0   2   4 1305.07 87.7333  44
   0  -2  -4 1741.28 103.513  41
   0  -2  -4 1478.54 86.9731  42
   0  -2   4 1264.66 71.4814  41
   0  -2  -4 1419.72 84.2296  10
   0   2  -4 1486.05 82.4509   9
   0  -2  -4 1385.38 83.1597   8
   0  -2   5 37152.4 644.771  12
   0  -2   5 35662.4 641.545  41
   0  -2  -5 36513.6 713.202  41
   0   2   5 37050.2 699.707  44
   0  -2   5 37474.4 657.012  43
   0  -2  -5 37299.6 695.668  42
   0  -2  -5 35050.5 694.953   8
   0   2  -5 36095.0 665.196   9
   0  -2  -5 35478.4 696.199  10
   0  -2   5 35794.4 654.020   7
   0  -2   6 732.132 57.1736  12
   0  -2  -6 642.667 73.7352  41
   0  -2  -6 631.504 68.6869  42
   0   2   6 673.945 68.9148  44
   0  -2   6 645.657 57.6132  43
   0   2  -6 684.524 64.1129   9
   0  -2   6 594.716 56.4590   7
   0  -2  -7 488.908 64.1822  18
   0  -2  -7 561.041 70.9139  41
   0   2   7 615.692 67.0563  44
   0  -2  -7 619.843 73.1386  42
   0  -2   7 454.202 53.4550  43
   0  -2   7 444.523 53.0049   7
   0   2  -7 571.684 62.6008   9
   0  -2   7 485.143 50.9851  12
   0  -2  -8 20374.2 487.902  18
   0   2   8 21890.0 510.138  15
   0   2   8 21645.7 508.318  16
   0  -2  -8 21666.1 524.024  42
   0   2   8 20732.6 485.203  44
   0  -2   8 22220.5 479.127  43
   0  -2   8 21574.9 484.908   7
   0   2  -8 21583.3 491.896   9
   0  -2  -9 19619.2 473.952  18
   0   2   9 19959.4 500.341  15
   0   2   9 20414.4 506.094  16
   0  -2  -9 19693.1 504.189  42
   0  -2   9 19954.7 469.083  43
   0  -2   9 20166.7 482.684   7
   0   2  -9 19241.2 486.237   9
   0   2  10 1537.90 122.149  16
   0   2  10 1764.84 130.281  15
   0  -2  10 1637.06 127.198   7
   0  -2 -10 1630.38 128.534  42
   0  -2  10 1758.45 122.787  43
   0   2  11 95419.1 1509.83  35
   0   2  11 99021.3 1705.03  15
   0   2  11 100189. 1710.66  16
   0   2  11 95628.7 1508.67  32
   0  -2  11 97254.4 1730.13   7
   0  -2  11 99935.1 1694.39  43
   0  -2 -11 98314.6 1724.49  42
   0  -2 -12 735.385 95.9078  42
   0  -2  12 815.813 96.8017  43
   0   2 -12 698.086 62.2787  34
   0   2  12 702.498 54.6509  35
   0   2  12 664.396 87.8500  15
   0   2  12 692.140 88.3964  16
   0  -2 -12 648.376 51.9150  34
   0   2  12 647.484 52.6756  32
   0  -2  12 635.217 96.0293   7
   0  -2  12 771.067 57.7662  20
   0  -2  12 784.418 58.9559  19
   0   2 -12 796.576 56.5378  21
   0  -2 -13 49947.6 1035.96  42
   0  -2  13 46720.8 1016.09  43
   0   2  13 47346.9 817.793  35
   0   2  13 48120.4 1005.82  16
   0   2  13 49568.5 1014.64  15
   0  -2 -13 46195.6 807.572  34
   0   2  13 48151.3 817.620  32
   0  -2  13 47613.9 1072.64   7
   0   2 -13 47319.0 813.567  21
   0  -2  13 47157.7 825.290  19
   0  -2  13 47109.1 824.703  20
   0  -2  14 1146.11 131.770  43
   0  -2 -14 1098.37 126.615  42
   0   2  14 1096.45 73.5838  35
   0   2  14 1054.66 114.969  15
   0   2  14 1189.95 122.404  16
   0   2  14 1114.43 73.5087  32
   0  -2 -14 1085.89 70.2775  34
   0  -2  14 941.156 130.083   7
   0  -2  14 1026.40 76.3099  20
   0   2 -14 1062.29 69.8111  21
   0  -2  14 1088.68 78.3198  19
   0  -2  15 32435.5 860.251  43
   0  -2 -15 35365.8 857.039  42
   0   2  15 34756.5 642.838  35
   0   2  15 34382.2 822.898  15
   0   2  15 34852.0 825.618  16
   0   2  15 35209.7 641.462  32
   0  -2 -15 34723.1 632.440  34
   0  -2  15 34286.7 910.450   7
   0   2 -15 35787.6 638.965  21
   0  -2  15 34231.8 662.223  20
   0  -2  15 34139.3 662.459  19
   0  -2 -16 62.9602 46.5822  42
   0  -2  16-9.95234 51.5434  43
   0   2  16 20.2778 25.9888  35
   0  -2  16 21.2117 30.5179  19
   0  -2 -16 27.1416 23.1963  34
   0   2  16 65.5519 29.1111  32
   0  -2  16 21.3885 48.8460   7
   0  -2  16 7.04147 29.7785  20
   0   2 -16 68.3249 28.1141  21
   0  -2 -17 215.576 38.7538  34
   0   2  17 238.397 39.4932  32
   0  -2  17 242.020 46.2999  19
   0  -2  17 191.637 43.8743  20
   0   2 -17 232.647 39.1280  21
   0   2  17 233.332 39.3013  35
   0   2  17 223.263 37.1558  40
   0  -2 -18 1974.16 98.3879  34
   0   2  18 1969.11 100.962  35
   0   2  18 1775.31 93.6691  40
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   1  -1  -9 29999.1 616.606  18
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   1  -1  -8 9941.46 295.037  42
  -1   1   8 9690.70 301.657  43
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   1  -1  -8 10311.0 287.335  18
  -1  -1   7 122724. 1943.38  12
  -1  -1   7 122193. 1968.20   7
   1  -1  -7 122560. 1990.81  42
  -1   1   7 122544. 2003.40  43
  -1   1   7 120789. 1973.96  44
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   1  -1  -7 122976. 1983.95  18
  -1  -1   6 502686. 7453.41  12
   1   1  -6 505466. 7484.73   9
  -1  -1   6 508658. 7478.44   7
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   1   1  -6 500307. 7457.33  42
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   1  -1  -6 493684. 7507.68  42
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   1   1  -5 38.8552 23.4406   9
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   1   1   0 30503.9 462.642   2
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   1  -1   1 18042.6 309.339  11
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   1   1   1 17898.3 292.067   3
   1  -1   1 18589.1 291.138   2
   1  -1   1 18026.8 290.702   3
   1   1   1 17423.8 306.613  17
  -1   1  -1 17931.5 316.239  17
   1   1   2 26688.4 471.301  44
  -1  -1  -2 27115.3 483.403  42
   1  -1   2 28219.5 474.018  41
   1  -1   2 28419.4 458.403  43
  -1   1  -2 27957.4 471.969   9
   1  -1   2 28502.2 464.648  11
   1  -1   2 28340.4 458.446   2
   1   1   2 27821.5 461.187   3
   1   1   2 27337.7 460.004   2
   1  -1   2 27894.6 458.491   3
   1  -1   2 27696.9 461.528  15
   1  -1   2 28143.4 462.555  16
   1  -1   3 63316.2 1004.98  41
   1  -1   3 65739.0 999.408  43
  -1  -1  -3 63447.7 1035.59  42
   1   1   3 64006.0 1014.92  44
  -1   1  -3 63550.5 1009.22   9
   1   1   3 64409.8 1013.87   2
   1  -1   3 62111.7 1011.44   3
   1   1   3 64519.8 1014.39   3
   1  -1   3 62198.9 1011.35   2
   1  -1   3 63733.7 995.984  15
   1  -1   3 63615.4 1004.62  12
   1  -1   3 63109.3 996.158  16
   1   1   4 21685.3 401.149  44
   1  -1   4 21029.4 384.895  43
  -1  -1  -4 21889.1 422.533  42
  -1   1  -4 21629.5 385.147  42
  -1   1  -4 21883.8 394.393   9
   1  -1   4 20579.7 389.723   7
   1   1   4 20777.6 404.481   2
   1  -1   4 19963.8 405.205   2
   1  -1   4 20290.5 404.970   3
   1   1   4 20815.3 403.820   3
   1  -1   4 20966.6 379.439  16
   1   1   4 20587.0 426.504  15
   1  -1   4 20691.8 386.318  12
  -1  -1  -4 20840.3 400.416  18
   1   1   4 21801.4 432.555  16
   1  -1   4 20752.9 377.951  15
  -1  -1  -5 121428. 1933.94  42
  -1   1  -5 119995. 1896.09  42
   1   1   5 119284. 1901.80  44
   1  -1   5 125705. 1899.70  43
  -1   1  -5 124505. 1904.00   9
   1  -1   5 120990. 1901.21   7
   1  -1   5 123204. 1896.20  12
   1   1   5 128083. 1925.51   3
   1  -1   5 118555. 1928.09   2
   1   1   5 124786. 1923.28   2
   1  -1   5 121319. 1930.46   3
   1   1   5 122475. 1951.36  15
  -1  -1  -5 122806. 1911.35  18
   1  -1   5 120072. 1883.59  16
   1  -1   5 121656. 1883.40  15
   1   1   5 121708. 1950.12  16
   1   1   6 36154.1 651.537  44
  -1   1  -6 35748.2 656.260  42
   1  -1   6 35974.5 652.559  43
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   1   1   6 36340.8 676.569   2
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   1   1   6 37116.1 677.842   3
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   1   1   6 37979.3 704.952  16
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   1  -1   6 35904.0 639.676  15
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   1  -1   7 60071.8 1064.69  43
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   1  -1   7 63444.4 1072.50  12
   1  -1   7 62189.2 1078.44   7
   1  -1   7 62226.1 1103.96   2
   1   1   7 63767.3 1088.52   3
   1   1   7 63722.1 1088.85   2
   1  -1   7 62663.3 1105.40   3
   1   1   7 64105.6 1114.87  15
   1   1   7 63708.0 1114.98  16
   1  -1   7 61113.2 1056.78  16
   1  -1   7 62192.0 1055.84  15
  -1  -1  -7 62467.4 1061.40  18
  -1  -1  -8 18316.3 430.908  42
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   1  -1   8 16633.1 399.054  43
   1  -1   8 17270.2 421.545   7
   1  -1   8 18071.6 418.126  12
   1   1   8 17822.4 420.903   3
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   1  -1   8 17172.9 430.727   3
   1  -1   8 17212.9 433.227   2
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   1   1   8 18509.3 438.964  15
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   1   1   8 18506.7 438.716  16
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   1  -1   9 226.598 49.7835  43
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   1   1   9 244.345 48.3744   2
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   1   1  10 962.321 91.0901   3
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   1  -1  12 34332.2 793.605  43
   1   1  12 33925.0 608.012  40
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   1   1  12 34728.3 611.648  35
   1   1  12 35079.3 775.214  15
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   1  -1  12 33175.5 822.518   7
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   1   1  13 29503.3 542.531  35
   1   1  13 30663.6 708.657  15
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   1   1  13 28772.5 538.344  32
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   1   1  19 5571.61 177.834  40
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   1   1  20 621.293 54.4590  40
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   1  -1  20 437.781 49.6443  19
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   1  -1  21 1743.65 85.6271  40
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   1  -1  21 1675.61 83.9034  20
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   1  -1  22 2324.28 91.5551  40
   1   1  22 2536.29 94.3139  40
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   1  -1  23 42.0602 15.3435  40
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   1   3 -22 20.5403 15.1368  21
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   1   3 -21 6060.23 158.889  21
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   1  -3 -21 6264.99 162.644  34
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   1   3 -20 197.550 32.7145  21
   1  -3 -20 279.797 36.8249  34
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   1  -3 -19 23602.7 455.905  34
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   1   3 -19 22786.7 446.911  21
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   1  -3 -18 107.119 31.0550  34
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   1   3 -18 111.117 30.7159  21
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   1  -3 -17 110180. 1721.08  34
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   1   3 -17 102382. 1704.90  21
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   1  -3 -16 1747.21 93.9872  34
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   1   3 -16 1548.80 87.1508  21
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   1  -3 -15 16790.3 550.930  42
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   1  -3 -15 17575.6 375.865  34
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   3   1 -15 1425.87 151.054   1
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   3   1 -14 533.823 57.8760  34
   3   1 -14 431.039 84.5294  13
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   3  -1 -14 483.882 85.7903  13
   3  -1 -14 497.697 49.6414  34
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   3   1 -14 547.088 52.1793   5
   3   1 -14 511.242 48.0658  21
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   3   1  -7 136480. 2073.28   1
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   3   1   1 7960.84 171.060   3
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   3   1   1 8251.19 172.860   2
   3  -1   1 7995.80 170.451   3
   3  -1   1 7662.49 171.526   1
   3  -1   1 7807.33 173.176  13
   3   1   1 7713.45 193.722  14
   3   1   1 7834.29 176.545  15
   3  -1   1 8003.32 161.658  14
   3   1   1 7972.34 177.657  16
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   3   1   1 8254.88 172.696  13
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   3  -1   2 55978.3 886.172  43
   3  -1   2 57577.0 925.666  11
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   3   1   2 58881.6 918.082   3
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   3  -1   2 58084.6 914.505   3
   3   1   2 58104.0 917.596   2
   3  -1   2 56494.6 885.477  14
   3  -1   2 57360.9 929.744  16
   3   1   2 56859.6 938.231  15
   3  -1   2 56625.4 925.224  12
   3  -1   2 57481.6 928.873  15
   3   1   2 57196.6 938.935  16
   3  -1   3 3354.65 99.8605  43
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   3  -1   3 3575.32 115.836  11
   3   1   3 3913.93 149.174  12
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   3   1   3 3380.96 114.535   2
   3  -1   3 3361.48 113.069   3
   3  -1   3 3594.48 115.273   2
   3   1   3 3423.57 115.121   3
   3   1   3 3572.02 132.096  15
   3  -1   3 3440.75 115.506  12
   3  -1   3 3529.68 117.433  16
   3   1   3 3336.88 128.570  16
   3  -1   3 3432.61 115.454  15
   3  -1   4 120734. 1757.68  43
  -3  -1  -4 110892. 1786.17  42
  -3   1  -4 118882. 1761.31   9
   3  -1   4 116355. 1763.71   7
   3   1   4 115822. 1840.96  12
   3   1   4 110299. 1778.20   3
   3  -1   4 110094. 1774.91   3
   3   1   4 111539. 1777.48   2
   3  -1   4 109846. 1774.11   2
   3  -1   4 114784. 1771.43  12
   3   1   4 107936. 1803.49  15
   3  -1   4 110865. 1766.08  15
   3  -1   4 111539. 1767.73  16
   3   1   4 108577. 1804.24  16
   3  -1   5 6597.70 180.933  43
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  -3   1  -5 6334.62 176.900   9
   3  -1   5 6360.06 185.785  12
   3   1   5 6223.78 218.940  12
   3  -1   5 6319.59 182.001   7
   3  -1   5 5953.26 188.789   2
   3   1   5 5999.85 191.802   2
   3  -1   5 6145.81 192.065   3
   3   1   5 6044.66 192.480   3
   3  -1   5 6080.02 181.176  15
   3   1   5 6131.41 207.313  15
   3  -1   5 5672.77 177.752  16
   3   1   5 6007.36 205.937  16
   3  -1   6 84750.4 1319.77  43
  -3   1  -6 78906.1 1320.25  42
  -3  -1  -6 78704.3 1341.67  42
   3   1   6 80283.3 1381.69  12
  -3   1  -6 81934.7 1307.90   9
   3  -1   6 80709.2 1324.94  12
   3  -1   6 82214.3 1323.29   7
   3   1   6 75695.8 1333.50   2
   3  -1   6 79121.3 1340.46   2
   3   1   6 74891.6 1332.97   3
   3  -1   6 79304.4 1340.54   3
   3  -1   6 78825.2 1318.29  15
   3   1   6 77155.7 1361.89  15
   3  -1   6 79779.9 1320.81  16
   3   1   6 78217.4 1362.77  16
   3  -1   7 6602.25 214.670  43
  -3   1  -7 6276.33 212.811  42
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   3  -1   7 6353.88 211.243   7
   3  -1   7 6663.92 221.197  12
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   3   1   7 6010.87 234.021  12
   3   1   7 5932.70 217.112   3
   3  -1   7 6076.22 222.804   2
   3  -1   7 6175.64 224.989   3
   3   1   7 5674.25 212.381   2
   3  -1   7 6592.23 216.135  15
   3   1   7 6376.18 232.703  15
   3   1   7 6367.60 232.676  16
   3  -1   7 6096.97 211.060  16
   3  -1   8 4626.09 191.892  43
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   3  -1   8 5050.89 200.765  12
   3  -1   8 4764.76 196.490   7
   3   1   8 4426.01 190.919   3
   3   1   8 4603.48 193.193   2
   3  -1   8 4775.83 205.014   3
   3  -1   8 4400.90 197.014   2
   3  -1   8 4781.70 194.635  15
   3  -1   8 4671.66 193.264  16
   3   1   8 4655.99 203.755  16
   3   1   8 4725.44 204.795  15
   3  -1   9 9260.65 304.067  43
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   3  -1   9 9823.33 323.257  12
   3  -1   9 9703.70 322.733   7
   3   1   9 9599.92 311.687   2
   3  -1   9 10488.8 333.439   2
   3  -1   9 10426.1 333.817   3
   3   1   9 10193.2 320.008   3
   3  -1   9 9428.67 313.646  15
   3   1   9 10140.8 329.413  15
   3  -1   9 10650.3 331.802  16
   3   1   9 9928.16 327.515  16
   3  -1  10 5769.51 243.940  43
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   3  -1  10 5439.23 245.130  15
   3   1  10 6198.72 255.086  15
   3  -1  10 5448.39 246.423  16
   3   1  10 5811.64 248.549  16
   3  -1  10 5276.62 247.140  12
   3  -1  10 5525.36 251.226   7
   3   1  10 5688.99 238.028   2
   3  -1  10 5942.99 252.834   2
   3  -1  10 6314.48 260.564   3
   3   1  10 5855.02 241.442   3
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   3  -1  11 2261.77 162.335  43
   3  -1  11 2356.31 99.8179  40
   3   1  11 2452.08 96.2941  40
  -3   1 -11 2266.73 155.013  42
   3   1  11 2249.87 95.6240  35
   3  -1  11 2027.77 156.034  15
   3   1  11 2337.12 157.754  15
   3   1  11 2274.03 156.116  16
   3  -1  11 2172.21 162.951  16
   3   1  11 2267.38 95.3692  32
   3  -1  11 2068.58 162.879  12
   3  -1  11 2121.89 164.912   7
   3   1  11 2200.73 149.465   2
   3  -1  11 2445.72 165.614   2
   3  -1  11 2476.39 165.540   3
   3   1  11 2324.78 154.557   3
   3   1  12 134636. 2223.60   2
   3   1  12 135157. 2226.47   3
   3  -1  12 135618. 2260.84   3
   3  -1  12 134341. 2254.71   2
   3  -1  12 128460. 2018.43  40
   3   1  12 126685. 2007.21  40
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   3   1  12 129073. 2014.95  35
   3   1  12 133015. 2240.39  15
   3   1  12 133169. 2244.31  16
   3   1  12 129548. 2013.22  32
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   3  -1  12 125960. 2280.17  12
   3  -1  12 127006. 2035.34  19
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   3   1  12 129036. 2029.25  19
   3  -1  12 128558. 2035.90  20
   3   1  12 127358. 2026.13  20
   3   1  13 513.126 84.3970   2
   3   1  13 652.397 92.2433   3
   3  -1  13 630.711 96.4335   3
   3  -1  13 495.276 88.5889   2
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   3  -1  13 607.053 56.9816  40
   3   1  13 675.192 56.3421  40
   3  -1  13 535.288 94.1955  43
   3   1  13 636.659 55.2043  35
   3   1  13 736.514 99.0750  15
   3   1  13 616.117 90.7974  16
   3   1  13 611.086 53.3683  32
   3  -1  13 625.361 105.709   7
   3  -1  13 600.557 102.119  12
   3  -1  13 581.049 63.7969  19
   3   1  13 699.663 61.1775  20
  -3   1 -13 720.206 56.9374  21
   3  -1  13 640.208 63.4277  20
   3   1  13 623.956 58.6304  19
   3  -1  14 3336.14 214.181   2
   3   1  14 3295.85 206.518   3
   3  -1  14 3298.56 214.010   3
   3   1  14 2997.82 196.892   2
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   3   1  14 2989.15 121.589  40
   3  -1  14 2918.27 123.587  40
   3   1  14 2881.66 119.881  35
   3   1  14 2924.96 198.696  15
   3   1  14 2970.14 199.881  16
   3   1  14 2818.37 117.705  32
   3  -1  14 2723.98 216.328   7
   3  -1  14 3096.59 217.760  12
   3   1  14 2969.61 128.246  19
   3   1  14 2933.72 127.033  20
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   3  -1  14 2921.49 133.544  19
   3  -1  14 2919.35 132.083  20
   3  -1  15 48865.0 1065.47   2
   3   1  15 47625.8 1037.76   2
   3   1  15 49096.4 1049.91   3
   3  -1  15 46982.5 1058.12   3
  -3  -1 -15 47894.9 1049.99  42
   3   1  15 46509.5 823.705  40
   3  -1  15 47778.7 834.618  40
   3   1  15 45762.7 822.058  35
   3   1  15 46616.7 821.737  32
   3  -1  15 43834.4 1091.90   7
   3   1  15 45767.2 1031.96  15
   3   1  15 46189.5 1038.31  16
   3   1  15 48172.1 838.370  19
  -3   1 -15 46901.7 814.686  21
   3  -1  15 46226.8 854.278  20
   3   1  15 48872.5 840.212  20
   3  -1  15 46744.6 857.057  19
   3   1  16 234.794 43.0221  19
   3  -1  16 281.276 48.3131  19
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  -3   1 -16 197.952 70.1069   1
   3  -1  16 279.999 48.8301  20
   3   1  16 233.189 43.3821  20
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   3  -1  16 298.025 45.0357  40
   3   1  16 298.052 43.5929  40
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   3   1  17 39350.2 728.538  20
   3  -1  17 40697.1 752.987  19
   3  -1  17 39919.8 748.002  20
  -3   1 -17 40598.7 717.092  21
   3   1  17 39471.3 729.434  19
   3  -1  17 41880.2 738.939  40
   3   1  17 40676.9 728.654  40
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   3  -1  18 3588.19 149.179  19
   3  -1  18 3559.22 147.304  20
   3  -1  18 3523.12 139.833  40
   3   1  18 3470.90 137.038  40
   3  -1  19 6641.29 195.451  40
   3   1  19 6229.57 188.173  40
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   3  -1  19 6226.45 197.167  19
   3  -1  19 5882.02 193.805  20
   3  -1  20 175.371 34.1118  40
   3  -1  20 203.407 36.5072  19
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   3  -1  20 191.844 36.0000  20
   3   1  20 224.556 34.7554  40
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   3  -1  21 4316.47 139.191  19
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   3   1  21 4656.77 140.829  40
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   3  -3 -21 2240.76 91.4084  34
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   3   3 -20 1179.57 66.1325  21
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   3  -3 -19 67313.0 1116.76  34
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   3   3 -17 19368.3 406.378  27
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   3   3 -16 6300.82 196.205  27
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   3  -3 -10 14315.9 321.906  34
   3   3 -10 14415.2 431.760  17
   3  -3 -10 15029.4 461.649  18
   3   3 -10 13393.7 311.255  27
   3  -3 -10 15096.3 502.781   8
   3  -3 -10 12897.2 470.938  10
   3   3  -9 5167.24 229.892  17
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   3  -3  -8 22550.9 623.064  10
   3   3  -7 196362. 3025.20  17
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   3   3  -7 186594. 3017.92   9
   3  -3  -7 185309. 3105.61   8
   3  -3  -7 190457. 3112.02  10
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   3  -3   9 20759.3 403.905  20
   3  -3   9 21146.9 405.358  19
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   5  -1  -1 53885.5 874.779   2
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   5  -1  -1 52403.6 868.648   8
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   5  -5  -6 91870.7 1773.40   8
   5  -5  -6 91223.1 1772.11  10
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   5   5  -5 16.1696 23.2613  31
   5   5  -5 15.8020 24.2717  33
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   5  -5  -5 19.7402 39.9589  41
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   5   5  -4 1124.48 72.3788  33
   5   5  -4 1006.83 70.0994  31
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   5   5  -4 1148.18 76.2644  24
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   5  -5  -4 1343.40 138.615  10
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   5  -5  -3 8272.76 366.513  41
   5  -5  -2 9827.51 398.775  41
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   5   5  -2 10211.9 245.078  33
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   5   5  -2 9839.11 252.549  24
   5  -5  -1 26.3641 37.1628  41
   5   5  -1 3.84210 28.9139  36
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   5   5  -1 29.5558 24.9776  33
   5   5  -1 22.3128 22.8427  24
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   5  -5   0 86937.2 1633.66  41
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   5   5   0 84420.1 1419.78  36
  -5   5   0 83262.6 1405.64  36
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   5   5   0 86217.5 1356.52  33
   5   5   0 83240.5 1370.33  24
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   5  -5   1 2127.85 173.716  41
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   5   5   1 1914.32 112.959  36
  -5   5  -1 2048.15 115.709  36
  -5   5  -1 1896.01 151.485  17
  -5   5  -1 1872.58 91.0671  30
   5   5   1 1982.42 95.6540  33
   5   5   1 1831.62 98.0724  24
  -5   5  -1 1935.19 100.257  27
  -5   5  -1 1776.89 150.637   9
   5  -5   2 2349.51 182.956  41
  -5  -5  -2 1987.02 205.208  41
   5   5   2 2081.64 117.683  36
  -5   5  -2 1885.59 152.103  17
   5   5   2 2073.54 99.4839  33
  -5   5  -2 1955.64 94.7006  30
   5   5   2 1975.94 103.657  24
  -5   5  -2 1994.50 102.257  27
  -5   5  -2 1877.78 155.343   9
   5  -5   3 1974.54 167.248  41
  -5  -5  -3 1968.15 209.144  41
   5   5   3 1773.37 107.316  36
  -5   5  -3 1922.99 156.413  17
  -5   5  -3 1964.56 94.8851  30
   5   5   3 1936.33 98.7025  33
   5   5   3 1962.75 106.197  24
  -5   5  -3 1811.54 99.4177  27
  -5   5  -3 1861.74 156.002   9
   5  -5   4 6509.50 313.081  41
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   5   5   4 7095.72 225.434  36
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   5  -5   4 6782.01 299.114  12
   5   5   4 7182.12 209.455  33
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   5   5   4 7266.58 225.140  24
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  -5   5  -4 6761.32 306.995   9
   5  -5   5 3128.83 198.335   7
  -5   5  -5 2778.79 192.330   9
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   5   5   5 2969.72 139.525  36
   5  -5   5 2978.45 193.276  12
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   5   5   5 2907.21 139.703  24
   5  -5   5 3011.08 115.912  19
   5  -5   5 2997.86 115.492  20
   5  -5   6 23252.2 630.864   7
  -5   5  -6 23225.5 640.578   9
  -5  -5  -6 24597.5 780.925  41
   5   5   6 24389.3 501.160  36
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   5  -5   6 23241.6 625.575  12
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   5   5   6 23858.4 514.002  24
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   5  -5   6 23272.1 454.889  20
   5  -5   6 23455.4 456.014  19
  -5   5  -7 1949.13 165.929   9
   5  -5   7 1972.61 163.704   7
  -5  -5  -7 1945.87 203.457  41
   5   5   7 1898.08 109.374  36
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   5  -5   7 1927.80 159.852  12
  -5   5  -7 1857.80 97.9714  30
   5   5   7 1925.87 117.860  24
  -5   5  -7 1973.49 107.629  27
   5  -5   7 1915.10 94.0364  20
   5  -5   7 1882.74 93.8188  19
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   5  -5   8 27181.7 707.988  12
   5  -5   8 26933.2 713.962   7
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   5   5   8 28006.8 555.027  36
   5   5   8 26779.7 579.030  24
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   5  -5   8 27203.8 520.762  19
   5  -5   8 27164.5 520.834  20
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   5   5   9 335.216 57.5717  24
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   5  -5   9 271.402 41.3009  20
   5  -5   9 244.364 40.1832  19
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   5   5  10 2578.28 139.408  24
   5  -5  10 2596.17 117.554  20
   5  -5  10 2710.79 119.938  19
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   5   5  11 333.690 55.8681  24
   5  -5  11 263.193 44.0830  20
   5  -5  11 264.910 43.4016  19
  -5   5 -12 565.442 59.9004  27
   5   5  12 456.139 60.1822  24
   5  -5  12 539.456 57.8982  20
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   5  -5  12 586.595 60.4605  19
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   5   5  13 2946.33 138.129  24
   5  -5  13 2932.84 131.880  19
   5  -5  13 3181.32 136.056  20
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   5   5  14 22564.5 435.043  35
   5   5  14 21934.0 462.082  24
   5  -5  14 21956.4 459.671  19
   5  -5  14 21726.7 457.667  20
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   5   5  14 22104.9 432.275  32
   5   5  15 3487.87 121.484  35
   5   5  15 3466.39 134.216  24
   5  -5  15 3275.88 135.032  19
   5  -5  15 3355.72 135.718  20
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   5   5  15 3497.28 121.095  32
   5   5  16 8489.23 204.180  35
   5   5  16 8594.49 217.696  24
   5  -5  16 8824.87 227.620  19
   5  -5  16 8294.91 222.841  20
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   5   5  16 8765.54 205.508  32
   5   5  17 4797.18 131.335  35
   5   5  17 4852.63 138.677  24
   5  -5  17 4879.79 145.775  20
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   5  -5  17 4600.40 143.177  19
   5   5  17 4854.27 131.532  32
   5   5  18 40241.1 666.502  35
   5  -5  18 41596.3 682.350  19
   5  -5  18 41886.2 681.975  20
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   5   5  18 40532.3 666.279  32
   5  -7 -14 203.439 27.1560  34
   5  -7 -13 31979.6 553.456  34
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   5  -7 -12 1587.17 78.3701  34
   5   7 -11 112.156 32.9761  22
   5  -7 -11 104.622 30.7621  34
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   5   7 -10 376.004 49.2548  22
  -5   7  10 428.647 47.5678  30
   5  -7 -10 380.860 47.6761  34
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   5   7  -9 1939.17 105.879  22
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   5  -7  -9 2044.27 105.425  34
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   5   7  -7 64512.0 1080.60  22
   5  -7  -7 62508.4 1069.50  34
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   5  -7  -6 482.002 61.9997  34
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   5   7  -4 313.758 44.3938  33
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   5   7  -3 11139.0 277.622  33
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   5   7  -2 303.546 45.0526  33
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   5   7  -1 15914.4 389.521  36
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   5   7  -1 14564.5 341.727  33
   5   7   0 32.4619 34.6774  36
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   5   7   1 28822.7 584.667  24
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   5   7   1 28886.6 598.211  36
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   5   7   2 4070.79 165.793  24
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   5   7   3 7429.91 237.294  24
   5   7   3 7817.89 240.420  36
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   5   7   4 95.5138 37.0122  24
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   6   2   5 204772. 3176.96  15
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   6   2   5 204650. 3179.32  16
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   6   2   6 33444.2 708.263  15
   6  -2   6 30952.2 683.451  16
   6   2   6 33939.7 712.443  16
   6  -2   6 31518.0 685.611  15
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   6   4  14 13663.8 315.668  32
   6   4  15 1147.00 74.0375  35
   6   4  15 1053.81 80.7690  24
   6  -4  15 997.571 79.5046  19
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   6   4  18 42905.3 721.254  32
   6   4  19 8214.04 179.150  35
   6   4  19 7928.92 183.434  24
   6  -4  19 8171.18 182.175  19
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   6  -4  19 8069.03 180.953  20
   6   4  19 8045.91 177.841  32
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   6   6 -17 326.674 36.2314  33
   6  -6 -16 991.423 55.9308  34
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   6  -6 -13 11709.4 275.702  34
   6   6 -12 10045.2 269.337  27
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   6   6 -12 9799.82 262.468  31
   6   6 -12 9807.16 260.342  33
   6   6 -11 1931.29 110.268  22
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   6   6 -11 1979.88 105.000  33
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   6   6 -10 1672.07 103.769  22
   6  -6 -10 1594.78 99.4045  34
   6   6 -10 1472.22 91.2379  33
   6   6 -10 1547.02 94.7383  31
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   6   8  -8 590.344 51.5745  22
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   6   8   0 26752.5 508.157  36
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   7  -1 -24 15472.3 278.077   5
   7   1 -24 15471.9 279.548   5
   7   1 -23 800.061 47.9145   5
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   7   1 -21 2101.88 99.1427   5
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   7   1 -20 118.913 32.6998   5
   7   1 -20 116.562 29.7079  21
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   7   1 -19 28784.7 555.441   5
   7  -1 -19 27187.1 542.230   5
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   7   1 -18 16455.3 364.271  21
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   7  -1 -18 17844.2 387.228   5
   7   1 -18 17445.9 388.618   5
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   7  -1 -18 17361.1 379.016  34
   7   1 -17 3163.25 128.704  21
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   7   1 -17 3156.45 133.714  29
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   7  -1 -17 2881.39 130.774   5
   7   1 -16 14.2146 24.7842  21
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   7   1 -16-6.86678 30.2230  34
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   7   1 -16 20.6754 39.9051   1
   7  -1 -16 25.9192 26.8244   5
   7   1 -16 6.44876 23.6170   5
   7   1 -15 1132.64 78.3649   5
   7  -1 -15 982.972 75.1783   5
   7  -1 -15 944.530 132.306   1
   7   1 -15 1012.25 132.824   1
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   7  -1 -15 1215.59 136.910  10
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   7  -1 -14 8457.73 229.101   5
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   7   1 -14 7616.15 345.291   1
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   7  -1 -14 7703.99 347.900   8
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   7   1 -13 42616.8 677.408   5
   7  -1 -13 33467.4 867.358   1
   7   1 -13 32590.2 835.108   1
   7  -1 -13 41705.9 684.290   5
   7  -1 -13 34870.6 833.667  18
   7  -1 -13 35572.8 876.076  13
   7   1 -13 34917.2 850.479  13
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   7  -1 -13 34206.7 653.590  34
   7  -1 -13 36601.5 882.826   8
   7  -1 -13 37303.9 885.614  10
   7  -1 -13 36876.3 674.386  21
   7  -1 -12 13643.3 460.116   1
   7   1 -12 13962.6 304.176   5
   7  -1 -12 15837.4 323.484   5
   7   1 -12 15128.9 458.612   1
   7   1 -12 13965.2 461.811  18
   7  -1 -12 14174.7 447.045  18
   7  -1 -12 13459.2 455.525  13
   7   1 -12 13272.6 433.223  13
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   7  -1 -12 13835.2 464.771   8
   7  -1 -12 13452.3 458.338  10
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   7   1 -11 12393.0 393.222   1
   7  -1 -11 12116.9 412.821   8
   7  -1 -11 11965.0 409.508  10
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   7   1 -11 11305.9 375.670  13
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   7   1 -10 1128.20 101.979   1
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   7   1 -10 1045.65 98.1440  13
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   7   1  -9 9395.27 300.053   1
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   7  -1  -8 51182.6 1004.84   1
   7   1  -8 54379.0 1000.05   1
   7  -1  -8 56341.7 1020.17   8
   7  -1  -8 55681.9 1017.13  10
   7   1  -8 53474.5 1010.96  18
   7  -1  -8 56068.0 1059.37  18
   7  -1  -8 54550.5 1019.01  13
   7   1  -8 52616.8 996.346  13
   7   1  -8 53786.9 1012.85  14
   7  -1  -8 54741.4 1054.28  14
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   7  -1  -7 9134.40 280.513   1
   7   1  -7 8794.56 269.956   1
   7  -1  -7 9737.14 280.938   8
   7  -1  -7 9461.18 277.301  11
   7  -1  -7 9126.34 274.407  10
   7   1  -7 9381.13 275.910  18
   7  -1  -7 9462.36 313.288  18
   7  -1  -7 8933.57 279.195  13
   7   1  -7 9588.28 280.008  13
   7   1  -7 9357.14 287.639  14
   7  -1  -7 9048.81 302.549  14
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   7  -1  -6 103652. 1684.58   1
   7   1  -6 99717.5 1670.98   1
   7  -1  -6 103401. 1674.47  11
   7  -1  -6 104333. 1662.27  10
   7  -1  -6 105279. 1665.27   8
   7  -1  -6 97385.6 1730.53  18
   7  -1  -6 100866. 1681.93  13
   7   1  -6 98168.6 1670.29  13
   7   1  -6 101659. 1698.91  14
   7  -1  -6 100596. 1715.50  14
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   7  -1  -5 56576.1 1034.98   1
   7   1  -5 59376.0 1032.63   1
   7  -1  -5 59291.4 1027.85  11
   7  -1  -5 60202.1 1013.64   8
   7  -1  -5 59691.4 1012.29  10
   7  -1  -5 58001.6 1085.91  18
   7  -1  -5 58157.1 1038.08  13
   7   1  -5 60815.1 1036.87  13
   7   1  -5 59559.4 1058.37  14
   7  -1  -5 60461.7 1066.91  14
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   7  -1  -4 12793.9 321.284   1
   7   1  -4 13860.7 323.832   1
   7  -1  -4 13271.4 316.298  11
   7  -1  -4 13131.7 302.293   8
   7  -1  -4 13398.9 303.662  10
   7  -1  -4 12943.0 355.187  18
   7   1  -4 13312.6 340.059  14
   7  -1  -4 12664.3 320.580  13
   7   1  -4 13234.0 319.641  13
   7  -1  -4 13276.0 339.643  14
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   7  -1  -3 48544.9 872.401   1
   7   1  -3 53273.3 879.669   1
   7  -1  -3 49589.6 866.298  11
   7  -1  -3 49081.3 844.939   8
   7  -1  -3 50064.6 846.320  10
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   7  -1  -3 49915.6 896.073  14
   7  -1  -3 50079.0 878.074  13
   7   1  -3 49063.3 870.474  13
   7  -1  -2 3097.70 123.789   3
   7   1  -2 2693.41 119.589   3
   7  -1  -2 2726.52 120.505   1
   7   1  -2 2670.14 117.132   1
   7  -1  -2 3084.60 124.422   2
   7   1  -2 2691.73 120.458   2
   7  -1  -2 3015.99 122.200  11
   7   1  -2 2591.36 129.339  14
   7  -1  -2 2679.17 125.315  14
   7  -1  -2 2745.25 121.675  13
   7   1  -2 2887.03 122.013  13
   7  -1  -1 77932.8 1267.22   3
   7   1  -1 77260.5 1271.44   3
   7  -1  -1 78316.4 1270.35   2
   7   1  -1 76040.1 1272.04   2
   7  -1  -1 75150.4 1269.32   1
   7   1  -1 77065.7 1266.69   1
   7  -1  -1 76628.1 1264.56  11
   7   1  -1 73428.7 1265.96  13
   7   1  -1 77433.9 1304.81  14
   7  -1  -1 76206.0 1277.86  14
   7  -1   0 33739.1 616.253   3
   7   1   0 32767.8 617.989   3
   7  -1   0 33217.5 615.135   2
   7   1   0 33209.4 620.312   2
   7  -1   0 33484.9 620.719   1
   7   1   0 34958.0 625.411   1
   7  -1   0 32863.4 612.524  11
   7  -1   0 31909.3 593.781  12
   7  -1   0 32088.7 617.743  13
   7   1   0 30942.0 613.588  13
   7   1   0 33005.9 645.783  14
   7  -1   0 32869.9 616.940  14
   7   1   1 2546.43 118.605   3
   7  -1   1 2392.30 112.208   3
   7  -1   1 2451.44 116.465   1
   7   1   1 2425.68 114.046   1
   7  -1   1 2493.30 114.834   2
   7   1   1 2512.89 117.744   2
   7  -1   1 2419.53 112.631  11
   7  -1   1 2412.31 116.014  13
   7   1   1 2350.63 113.200  13
   7   1   1 2507.74 129.299  14
   7  -1   1 2480.92 112.107  14
   7  -1   1 2548.46 110.376  12
   7   1   2 2048.11 110.530   3
   7  -1   2 1972.90 104.638   3
   7  -1   2 2286.63 113.667   1
   7   1   2 1901.66 107.272   2
   7  -1   2 1959.53 104.098   2
   7  -1   2 1896.67 101.350  11
   7   1   2 1935.50 98.6084  15
   7   1   2 2011.86 117.853  14
   7  -1   2 1980.98 107.074  13
   7  -1   2 1965.32 109.635  16
   7   1   2 2022.73 100.640  16
   7  -1   2 1821.65 97.5683  12
   7  -1   2 1896.00 107.666  15
  -7  -1  -3 313.176 46.4691  42
   7  -1   3 252.390 41.4969   3
   7   1   3 279.268 44.8443   2
   7   1   3 246.290 42.0821   3
   7  -1   3 315.261 45.6640   2
   7  -1   3 249.739 40.4760  11
   7   1   3 332.993 46.2953  15
   7  -1   3 272.428 42.8899  12
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   7   1   4 31907.6 641.586   3
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   7  -1   4 30974.7 630.964   3
   7   1   4 31310.0 638.199   2
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   7  -1   5 66783.6 1212.06  15
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   7  -1  11 914.133 76.7495  28
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   7  -1  12 62525.7 1348.14  12
   7   1  12 59957.7 1257.39   3
   7  -1  12 62425.7 1300.40   3
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   7  -1  12 62778.8 1303.52   2
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   7  -1  12 61690.3 1059.58  40
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   7  -1  12 59508.3 1351.50  15
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   7  -1  12 62704.4 1075.77  28
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   7  -1  13 27604.6 541.083  19
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   7  -3  -6 24077.8 588.482   8
   7  -3  -6 23617.7 585.458  10
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   7  -3   4-15.9442 25.9507  11
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   7   3   5 111638. 1817.88  36
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   7  -3   5 115177. 1933.53   7
   7   3   6 5195.69 173.403  36
   7   3   6 5713.46 170.824  35
   7  -3   6 5230.28 238.968  12
   7   3   6 5446.85 167.025  32
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   7  -3  10 8884.86 375.879  12
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   7  -3  11 16726.6 383.192  20
   7  -3  11 17499.0 574.192  12
   7  -3  11 16790.0 552.914   7
   7   3  11 17105.3 381.934  32
   7   3  12 2075.09 108.255  32
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   7  -3  13 30437.9 606.643  20
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   7  -3  14 3346.60 149.013  19
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   7  -3  14 3368.49 149.626  20
   7   3  14 3561.83 140.970  35
   7   3  15 7001.28 204.142  32
   7   3  15 6622.17 200.604  35
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   7  -3  15 6455.59 209.664  20
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   7  -3  16 176.985 38.7702  19
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   7  -3  16 142.749 36.9522  20
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   7  -3  17 18732.8 387.605  20
   7   3  17 18445.5 380.643  35
   7   3  18 1263.02 68.1189  32
   7  -3  18 1209.10 69.6848  19
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   7  -3  18 1080.62 66.6828  20
   7   3  18 1238.64 75.0186  24
   7   3  18 1189.11 66.5698  35
   7   3  19 2519.11 89.2476  32
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   7  -3  19 2453.52 90.3942  19
   7  -3  19 2325.66 88.1610  20
   7   3  19 2349.75 87.8488  35
   7   3  19 2383.51 94.5724  24
   7   3  20 774.372 46.2277  24
   7  -3  20 804.536 42.8494  19
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   7  -3  20 804.496 42.7887  20
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   8   0 -10 60426.0 1165.10   1
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   8   0  -9 5.44204 23.9518   1
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   8   0  -9 22.0219 28.5123  13
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   8   0  -8 135868. 2309.07  18
   8   0  -8 138610. 2299.75  13
   8   0  -8 138994. 2324.68  14
   8   0  -7 36.0910 30.1632   1
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   8   0  -7 13.7139 25.5719  13
   8   0  -7 10.0929 26.8518  14
   8   0  -6 103665. 1730.16   1
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   8   0  -6 105077. 1733.92  13
   8   0  -6 102287. 1758.03  14
   8   0  -5 11.7423 21.3683   1
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   8   0  -5-4.40880 25.2433  14
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   8   0  -3 17.6146 21.0680  13
   8   0  -2 172906. 2713.93   3
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   8   0  -2 171465. 2737.67  14
   8   0  -2 178528. 2726.75  13
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   8   0  -1 6.85900 20.9312  13
   8   0   0 112767. 1835.50   3
   8   0   0 113570. 1839.26   2
   8   0   0 110341. 1837.31  13
   8   0   0 110995. 1853.56  14
   8   0   1 24.7454 24.0268   3
   8   0   1 38.9806 26.6662   2
   8   0   1 14.0896 23.5515   1
   8   0   1 7.62994 24.1987  14
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   8   0   1 21.5767 23.6403  13
   8   0   1 19.3465 19.2837  16
   8   0   2 77693.2 1295.29   3
   8   0   2 71562.9 1283.93   1
   8   0   2 78195.9 1298.54   2
   8   0   2 72404.1 1292.97  13
   8   0   2 78499.3 1303.27  14
   8   0   2 76012.4 1282.90  16
   8   0   2 74423.8 1279.28  15
   8   0   3 24.7065 24.6287   2
   8   0   3-4.11853 21.9188   3
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   8   6  -1 61739.4 1108.78  36
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   8   6   2 6782.71 232.384  36
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   8   6   5 67998.4 1153.96  24
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   8   8   5 12472.2 259.348  36
   9   1 -23 2667.50 86.0331   5
   9   1 -23 2272.44 86.2498   4
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   9  -1 -15 1056.51 140.694  13
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   9  -1 -15 962.348 134.374   1
   9   1 -15 1053.81 133.635   1
   9  -1 -15 1057.97 80.7072   5
   9   1 -15 986.135 76.7984   5
   9   1 -15 1074.87 82.1145  29
   9   1 -15 1171.56 81.6634  22
   9  -1 -15 960.535 74.6123  21
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   9  -1 -14 68497.8 1384.42  18
   9  -1 -14 64784.3 1433.47  13
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   9   1 -14 64307.8 1387.69   1
   9  -1 -14 68125.7 1165.51   5
   9   1 -14 73116.8 1165.39   5
   9  -1 -14 65004.2 1429.75   1
   9   1 -14 70974.7 1164.19  22
   9  -1 -14 69429.7 1161.06  21
   9  -1 -13 5.78449 27.7999  37
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   9  -1 -13 31.0434 45.5428  14
   9  -1 -13-8.16014 43.4186  18
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   9  -1 -13 18.4761 37.4007   1
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   9  -1 -12 145918. 2292.27  37
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   9  -1 -12 152850. 2542.22  18
   9  -1 -12 153316. 2573.51  13
   9   1 -12 149682. 2529.48  13
   9  -1 -12 150798. 2613.76  14
   9  -1 -12 155237. 2574.57   1
   9   1 -12 159099. 2548.22   1
   9  -1 -12 138901. 2280.69   5
   9   1 -12 136197. 2266.70   5
   9   1 -12 147027. 2300.02  22
   9  -1 -12 150760. 2293.47  21
   9  -1 -11 217.895 39.1186  37
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   9  -1 -11 250.173 65.9028  14
   9  -1 -11 338.019 71.3256  18
   9  -1 -11 315.573 67.8878  13
   9   1 -11 229.483 56.4717  13
   9  -1 -11 360.668 42.6926   5
   9   1 -11 298.365 37.3120   5
   9  -1 -11 303.817 66.9965   1
   9   1 -11 329.408 65.5686   1
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   9  -1 -10 76.4475 42.4208  18
   9  -1 -10 450.513 73.2711  13
   9   1 -10 69.7012 37.0991  13
   9  -1 -10 13.5680 17.2491   5
   9   1 -10 18.8761 17.5621   5
   9  -1 -10 376.186 67.8302   1
   9   1 -10 31.2674 29.5702   1
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   9   1 -10 74.4688 28.8617  22
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   9   1  -9 10918.6 367.509  14
   9  -1  -9 11380.9 390.184  14
   9  -1  -9 11117.6 268.237  37
   9   1  -9 10944.3 276.962  37
   9  -1  -9 11004.1 365.564   1
   9   1  -9 11222.8 355.736   1
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   9  -1  -8 12479.3 382.597   1
   9   1  -8 13105.5 378.189   1
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   9  -1  -8 12465.9 383.003  13
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   9   1  -8 12473.7 389.916  14
   9  -1  -8 12606.2 404.041  14
   9  -1  -7 74509.9 1346.96   1
   9   1  -7 74285.6 1332.94   1
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   9   1  -7 74522.9 1368.87  14
   9  -1  -7 75165.5 1350.56  13
   9   1  -7 75101.2 1333.84  13
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   9   1  -6 82944.9 1448.50   1
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   9   1  -6 82011.3 1474.29  14
   9  -1  -6 83259.0 1455.11  13
   9   1  -6 85267.3 1449.70  13
   9  -1  -6 81639.5 1476.74  14
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   9  -1  -5 18825.8 449.046   1
   9   1  -5 17606.4 433.348   1
   9  -1  -5 17211.3 417.152  11
   9   1  -5 17763.9 457.897  14
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   9  -3  -7 114786. 2046.04  11
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   9   3  -7 115899. 1815.08  31
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   9  -3   1 24574.0 593.638  12
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   9  -3   2 12721.2 391.331  11
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   9  -3   3 453.643 71.3700  12
   9  -3   3 717.664 52.7223  38
   9   3   3 561.631 62.2509  36
   9   3   3 573.471 54.7723  24
   9  -3   3 599.124 47.3233  23
   9  -3   3 695.068 85.6426  11
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   9  -3   4 57971.2 1147.00  12
   9   3   4 56769.9 1028.00  36
   9   3   4 61340.9 1017.99  24
   9  -3   4 59934.2 1162.88  11
   9   3   5 19640.8 433.235  36
   9  -3   5 20259.1 541.767  12
   9   3   5 18687.2 421.752  24
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   9   3   6 5371.18 177.458  35
   9   3   6 5315.66 187.640  36
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   9   3   6 5325.77 176.110  32
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  13   1  -8 24551.6 651.848   1
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  13   1  -8 23611.5 679.601  14
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  13   1  -8 25144.2 483.448   6
  13  -1  -7 1905.06 99.5096  39
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  13   1  -7 2130.36 98.0433   5
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  13   1  -7 1770.16 92.1771   4
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  13   1  -6 3623.26 132.724   5
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  13  -1  -6 3662.92 212.109   1
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  13   1  -6 4100.48 223.565  13
  13   1  -6 3975.48 237.505  14
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  13  -1  -5 5220.21 167.503  39
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  13   1  -5 5238.63 159.972   5
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  13  -1  -5 4697.11 240.766   1
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  13  -1  -4 81.1556 39.0184  37
  13  -1  -4 27.5928 37.6801   1
  13   1  -4 46.5392 41.4021   1
  13   1  -4 163.767 30.7424   5
  13  -1  -4 155.885 31.2132   5
  13  -1  -4 64.8235 24.9460   4
  13   1  -4 72.0775 25.7686   4
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  13  -1  -4 63.9590 41.6232  13
  13   1  -4 54.7884 41.8196  13
  13  -1  -4 82.7115 25.9211  25
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  13  -1  -3 308.766 42.2311  39
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  13   1  -3 268.350 36.3152   5
  13  -1  -3 218.076 34.4852   5
  13   1  -3 310.146 38.9995   4
  13  -1  -3 285.821 63.4027   1
  13   1  -3 322.154 64.8383   1
  13  -1  -3 301.473 39.3481   4
  13   1  -3 275.642 67.9736  14
  13  -1  -3 290.860 66.4081  14
  13  -1  -3 279.159 63.3175  13
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  13  -1  -3 243.993 34.8324  25
  13  -1  -3 468.537 44.6903   6
  13   1  -3 354.974 40.0864   6
  13  -1  -2 25830.2 500.357  39
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  13  -1  -2 25837.2 651.073   1
  13   1  -2 24441.4 631.465   1
  13  -1  -2 25530.7 495.404   4
  13   1  -2 26878.5 494.904   4
  13  -1  -2 25783.0 649.206  13
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  13  -1  -2 26487.8 490.083   6
  13   1  -2 25991.7 490.384   6
  13  -1  -1 117654. 1808.20  39
  13  -1  -1 118567. 1800.83  38
  13  -1  -1 114514. 2003.54   1
  13   1  -1 109604. 1983.65   1
  13  -1  -1 115617. 2001.73   2
  13   1  -1 112739. 2005.07   2
  13  -1  -1 113214. 1795.13   4
  13   1  -1 114472. 1793.51   4
  13  -1  -1 114762. 1995.74   3
  13   1  -1 115705. 2007.77   3
  13  -1  -1 115399. 2011.73  13
  13   1  -1 117071. 2012.94  13
  13   1  -1 115399. 2056.59  14
  13  -1  -1 111435. 1786.26  26
  13  -1  -1 113666. 1790.43  23
  13  -1  -1 110214. 1788.19  25
  13  -1  -1 116848. 1790.94   6
  13   1  -1 113695. 1794.55   6
  13  -1   0 1898.13 90.8824  38
  13   1   0 1705.17 142.946   3
  13  -1   0 2127.87 156.052   1
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  13  -1   1 1130.11 68.3328  25
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  13  -1   1 1144.66 71.2168  38
  13  -1   2 23667.1 482.195  38
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  13  -1   2 23173.5 631.523   3
  13   1   2 24232.7 652.577   3
  13  -1   2 25279.7 650.851   2
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  13  -1   2 24774.4 481.237   6
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  13   1   3 643.153 60.1950  40
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  13   1   3 593.237 92.8011   3
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  13  -1   3 544.652 51.9173  23
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  13   1   4 88440.4 1438.77  40
  13  -1   4 83264.3 1641.00   3
  13   1   4 82054.1 1656.99   3
  13  -1   4 85214.4 1648.04   2
  13   1   4 83001.7 1663.24   2
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  13   1   4 96345.8 1435.10   4
  13  -1   4 90639.4 1418.25  26
  13  -1   4 84905.0 1417.96  23
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 -13   1  -5 25214.4 684.618  42
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  13  -1   5 24005.5 674.510   3
  13   1   5 25509.8 700.481   3
  13  -1   5 23857.7 672.715   2
  13   1   5 23908.5 687.333   2
  13  -1   5 20737.4 479.933   4
  13   1   5 26896.3 513.202   4
  13  -1   5 26621.5 531.390  28
  13  -1   5 26979.9 499.375  26
  13  -1   5 25074.2 498.894  23
  13   1   5 24785.9 504.108  23
  13  -1   6 1569.10 94.0623   6
  13   1   6 1756.98 99.2002   6
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  13  -1   6 1610.34 96.6720  38
  13   1   6 1783.00 106.782  35
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  13   1   6 1805.44 102.087  23
  13  -1   7 3640.36 147.863   6
  13   1   7 3492.06 144.648   6
  13  -1   7 3536.07 150.932  40
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 -13   1  -7 3544.65 238.671  42
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  13   1   7 3285.13 151.844  35
  13  -1   7 4025.06 156.766   4
  13   1   7 3526.20 149.613   4
  13   1   7 3664.84 157.764  32
  13  -1   7 3203.22 154.598  28
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  13   1   7 3373.86 144.844  23
  13  -1   8 41529.5 773.907   6
  13   1   8 41992.0 772.096   6
  13   1   8 42162.4 796.636  35
  13  -1   8 41062.4 782.159  40
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  13  -1   8 39224.0 805.069  28
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  13  -1   8 44245.7 782.485  23
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  13  -1   9 2982.12 135.119   6
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  13  -1   9 2787.60 135.760  40
  13   1   9 2819.51 133.936  40
  13   1   9 2825.76 138.555  32
  13  -1   9 2559.53 139.758  28
  13   1   9 3361.52 143.638  28
  13  -1   9 3035.70 137.146  23
  13  -1  10 26146.6 529.409   6
  13   1  10 26175.6 521.884   6
  13   1  10 25468.3 538.729  35
  13  -1  10 25099.2 534.937  40
  13   1  10 25665.5 527.258  40
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  13  -1  10 26384.4 564.550  28
  13   1  10 25046.6 522.400  28
  13  -1  10 26543.6 534.817  23
  13  -1  11 3949.00 153.428   6
  13   1  11 3987.85 148.229   6
  13   1  11 3760.42 155.923  35
  13   1  11 3938.69 157.952  32
  13  -1  11 4083.34 167.377  28
  13  -1  11 3673.20 151.198  23
  13  -1  11 3707.17 154.821  40
  13   1  11 3752.40 149.552  40
  13  -1  12 7234.77 212.346   6
  13   1  12 7187.56 204.054   6
  13  -1  12 6994.58 216.435  40
  13   1  12 6846.32 205.965  40
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  15  -1   2 996.543 73.9169   4
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  22   0  -1 4.58738 14.9381   6
  22   0  -1 163.641 35.4907   4
   0   0   0    0.00    0.00   0
TITL expctzna_auto in C2/c
REM C2/c (#15 in standard setting)
CELL 1.54184  18.313932   7.362252  19.966972  90.0000  99.7338  90.0000
ZERR   12.00   0.000166   0.000065   0.000157   0.0000   0.0008   0.0000
LATT  7
SYMM -x, y,-z+1/2
SFAC C H N O
UNIT 132.00 120.00 12.00 12.00
REM  CrysAlisPro recorded range (K): Min=99.4; max=100.3; aver:99.9
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              34611
_shelx_res_file
;
TITL
    shelx.res
    created by SHELXL-2018/3 at 15:19:38 on 28-Oct-2024
CELL  1.54184  18.3139   7.3622  19.9670   90.000   99.734   90.000
ZERR     8.00   0.0002   0.0001   0.0002    0.000    0.001    0.000
LATT   7
SYMM  - X,   Y, 1/2 - Z
SFAC  K    CL   S    O    N    C    H
UNIT  8 8 16 52 24 56 80
MERG   2
OMIT    -3.00 180.00
dfix .88 .01 o1w h1w o1w h2w o2w h3w o2w h4w o3w h5w n3 h1n n3 h2n
dfix 1.33 .02 h1w h2w h3w h4w
HTAB N3 Cl1
EQIV $1 x-1/2, y+1/2, z
HTAB N3 N1_$1
EQIV $2 -x+1/2, -y+5/2, -z+1
HTAB N3 N2_$2
HTAB O1W O1
EQIV $3 -x+1/2, y+1/2, -z+1/2
HTAB O1W O2W_$3
EQIV $4 -x+1/2, -y+3/2, -z+1
HTAB O2W N2_$4
EQIV $5 x, y-1, z
htab o2w o3w_$5
HTAB O3W O2_$3
EQIV $6 -x, y, -z+1/2
HTAB O3W N3_$6
FMAP   2
PLAN   20
ACTA   140.00
BOND   $H
CONF
L.S.   8
TEMP  -173.00
WGHT    0.034300    3.976500
EXTI    0.000307
FVAR       1.81182
K1    1    0.117730    0.890796    0.191403    11.00000    0.01097    0.01121 =
         0.01004   -0.00086    0.00099    0.00046
CL1   2    0.092180    1.113242    0.522496    11.00000    0.00949    0.01849 =
         0.01009    0.00040    0.00388    0.00352
S1    3    0.366526    0.894819    0.392959    11.00000    0.00761    0.00937 =
         0.00848    0.00021    0.00213    0.00134
S2    3    0.080211    1.104145    0.357134    11.00000    0.00730    0.01066 =
         0.00848   -0.00087    0.00046    0.00115
O1    4    0.346844    0.732649    0.352995    11.00000    0.01417    0.01301 =
         0.01299   -0.00325    0.00249    0.00152
O2    4    0.390971    1.043504    0.354738    11.00000    0.01307    0.01440 =
         0.01581    0.00383    0.00582    0.00088
O3    4    0.101068    1.120768    0.291245    11.00000    0.01294    0.01817 =
         0.00837   -0.00083    0.00106    0.00340
O4    4    0.025503    0.971157    0.366773    11.00000    0.00900    0.01463 =
         0.01684   -0.00029    0.00088   -0.00167
O1W   4    0.262950    0.903043    0.221311    11.00000    0.01303    0.02288 =
         0.02460    0.00610   -0.00138   -0.00118
O2W   4    0.138157    0.668807    0.309993    11.00000    0.01587    0.01986 =
         0.01406    0.00109    0.00312   -0.00081
O3W   4    0.000000    1.529126    0.250000    10.50000    0.02125    0.02483 =
         0.01271    0.00000   -0.00103    0.00000
N1    5    0.429980    0.848446    0.455914    11.00000    0.00918    0.01532 =
         0.01136    0.00020    0.00061    0.00269
N2    5    0.358822    0.906129    0.545405    11.00000    0.00950    0.01268 =
         0.00981    0.00042    0.00037    0.00142
N3    5    0.049379    1.298437    0.376461    11.00000    0.01015    0.01231 =
         0.01189   -0.00098    0.00271    0.00206
C1    6    0.417998    0.857596    0.519821    11.00000    0.01058    0.01028 =
         0.01186    0.00042   -0.00046    0.00119
AFIX  43
H1    7    0.459270    0.823160    0.552876    11.00000   -1.20000
AFIX   0
C2    6    0.296108    0.958116    0.500582    11.00000    0.00932    0.00733 =
         0.01074   -0.00006    0.00120   -0.00101
C3    6    0.290701    0.962486    0.429386    11.00000    0.00849    0.00747 =
         0.01111   -0.00064    0.00320   -0.00028
C4    6    0.225445    1.012534    0.386903    11.00000    0.01148    0.00918 =
         0.00863   -0.00050    0.00169   -0.00092
AFIX  43
H4    7    0.223559    1.015385    0.339074    11.00000   -1.20000
AFIX   0
C5    6    0.163418    1.058062    0.414295    11.00000    0.00883    0.00825 =
         0.00998   -0.00019   -0.00007   -0.00024
C6    6    0.168303    1.056681    0.485633    11.00000    0.00885    0.00845 =
         0.01196   -0.00094    0.00461   -0.00076
C7    6    0.232868    1.009854    0.527825    11.00000    0.01159    0.01084 =
         0.00883   -0.00035    0.00205   -0.00134
AFIX  43
H7    7    0.234972    1.012309    0.575683    11.00000   -1.20000
AFIX   0
H1N   7    0.022239    1.294360    0.408020    11.00000    0.01862
H2N   7    0.084448    1.379582    0.385664    11.00000    0.02248
H1W   7    0.291947    0.829659    0.247352    11.00000    0.04773
H2W   7    0.293399    0.987942    0.213423    11.00000    0.03911
H3W   7    0.140594    0.659087    0.353690    11.00000    0.03518
H4W   7    0.094066    0.626734    0.294753    11.00000    0.02720
H5W   7    0.010037    1.456867    0.217763    11.00000    0.05937
HKLF 4
REM
REM wR2 = 0.0617, GooF = S = 1.074, Restrained GooF = 1.074 for all data
REM R1 = 0.0215 for 2503 Fo > 4sig(Fo) and 0.0219 for all 2543 data
REM 215 parameters refined using 9 restraints
END
WGHT      0.0343      3.9674
REM Highest difference peak  0.484,  deepest hole -0.378,  1-sigma level  0.058
Q1    1   0.3268  0.9455  0.4102  11.00000  0.05    0.48
Q2    1   0.0699  1.2120  0.3692  11.00000  0.05    0.36
Q3    1   0.3811  1.0024  0.3766  11.00000  0.05    0.33
Q4    1   0.1272  1.0787  0.3886  11.00000  0.05    0.31
Q5    1   0.3978  0.8724  0.4304  11.00000  0.05    0.31
Q6    1   0.2644  0.9959  0.5108  11.00000  0.05    0.28
Q7    1   0.1996  0.9895  0.5067  11.00000  0.05    0.27
Q8    1   0.3641  0.7864  0.3747  11.00000  0.05    0.27
Q9    1   0.2874  0.9426  0.4613  11.00000  0.05    0.26
Q10   1   0.1709  1.0917  0.4493  11.00000  0.05    0.26
Q11   1   0.1873  0.9938  0.4005  11.00000  0.05    0.26
Q12   1   0.0909  1.1073  0.3181  11.00000  0.05    0.25
Q13   1   0.1302  1.0532  0.5043  11.00000  0.05    0.25
Q14   1   0.3647  0.9213  0.5848  11.00000  0.05    0.24
Q15   1   0.3309  0.9185  0.5267  11.00000  0.05    0.23
Q16   1   0.1109  1.1587  0.3181  11.00000  0.05    0.23
Q17   1   0.2621  0.9977  0.4102  11.00000  0.05    0.23
Q18   1   0.3867  0.9058  0.5266  11.00000  0.05    0.22
Q19   1   0.0496  1.0128  0.3677  11.00000  0.05    0.21
Q20   1   0.4237  0.8943  0.4836  11.00000  0.05    0.20
;
_shelx_res_checksum              48641
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
K K1 0.11773(2) 0.89080(4) 0.19140(2) 0.01083(10) Uani d 1 . .
Cl Cl1 0.09218(2) 1.11324(5) 0.52250(2) 0.01243(11) Uani d 1 . .
S S1 0.36653(2) 0.89482(4) 0.39296(2) 0.00840(10) Uani d 1 . .
S S2 0.08021(2) 1.10414(5) 0.35713(2) 0.00892(10) Uani d 1 . .
O O1 0.34684(6) 0.73265(14) 0.35300(5) 0.0134(2) Uani d 1 . .
O O2 0.39097(6) 1.04350(15) 0.35474(5) 0.0140(2) Uani d 1 . .
O O3 0.10107(6) 1.12077(14) 0.29124(5) 0.0132(2) Uani d 1 . .
O O4 0.02550(6) 0.97116(15) 0.36677(5) 0.0136(2) Uani d 1 . .
O O1W 0.26295(6) 0.90304(17) 0.22131(6) 0.0207(3) Uani d 1 . .
O O2W 0.13816(6) 0.66881(16) 0.30999(6) 0.0165(2) Uani d 1 . .
O O3W 0.000000 1.5291(2) 0.250000 0.0200(4) Uani d 1 . .
N N1 0.42998(7) 0.84845(18) 0.45591(6) 0.0121(3) Uani d 1 . .
N N2 0.35882(7) 0.90613(17) 0.54540(6) 0.0108(3) Uani d 1 . .
N N3 0.04938(7) 1.29844(18) 0.37646(6) 0.0113(3) Uani d 1 . .
C C1 0.41800(8) 0.8576(2) 0.51982(8) 0.0112(3) Uani d 1 . .
H H1 0.459270 0.823160 0.552876 0.013 Uiso calc 1 . .
C C2 0.29611(8) 0.95812(19) 0.50058(7) 0.0092(3) Uani d 1 . .
C C3 0.29070(8) 0.96249(19) 0.42939(7) 0.0088(3) Uani d 1 . .
C C4 0.22545(8) 1.01253(19) 0.38690(7) 0.0098(3) Uani d 1 . .
H H4 0.223559 1.015385 0.339074 0.012 Uiso calc 1 . .
C C5 0.16342(8) 1.0581(2) 0.41429(7) 0.0092(3) Uani d 1 . .
C C6 0.16830(8) 1.0567(2) 0.48563(7) 0.0094(3) Uani d 1 . .
C C7 0.23287(8) 1.0099(2) 0.52783(7) 0.0104(3) Uani d 1 . .
H H7 0.234972 1.012309 0.575683 0.012 Uiso calc 1 . .
H H1N 0.0222(9) 1.294(3) 0.4080(8) 0.019(5) Uiso d 1 . .
H H2N 0.0844(9) 1.380(2) 0.3857(11) 0.022(5) Uiso d 1 . .
H H1W 0.2919(11) 0.830(3) 0.2474(11) 0.048(7) Uiso d 1 . .
H H2W 0.2934(11) 0.988(2) 0.2134(12) 0.039(7) Uiso d 1 . .
H H3W 0.1406(12) 0.659(3) 0.3537(5) 0.035(6) Uiso d 1 . .
H H4W 0.0941(7) 0.627(3) 0.2948(10) 0.027(6) Uiso d 1 . .
H H5W 0.0100(16) 1.457(3) 0.2178(11) 0.059(9) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.01097(17) 0.01121(18) 0.01004(17) 0.00046(11) 0.00099(12) -0.00086(10)
Cl1 0.00949(18) 0.0185(2) 0.01009(18) 0.00352(12) 0.00388(13) 0.00040(12)
S1 0.00761(18) 0.00937(19) 0.00848(18) 0.00134(12) 0.00213(13) 0.00021(12)
S2 0.00730(18) 0.01066(19) 0.00848(18) 0.00115(12) 0.00046(13) -0.00087(12)
O1 0.0142(5) 0.0130(5) 0.0130(5) 0.0015(4) 0.0025(4) -0.0032(4)
O2 0.0131(5) 0.0144(6) 0.0158(5) 0.0009(4) 0.0058(4) 0.0038(4)
O3 0.0129(5) 0.0182(6) 0.0084(5) 0.0034(4) 0.0011(4) -0.0008(4)
O4 0.0090(5) 0.0146(5) 0.0168(5) -0.0017(4) 0.0009(4) -0.0003(4)
O1W 0.0130(6) 0.0229(7) 0.0246(6) -0.0012(5) -0.0014(5) 0.0061(5)
O2W 0.0159(5) 0.0199(6) 0.0141(5) -0.0008(5) 0.0031(4) 0.0011(5)
O3W 0.0212(8) 0.0248(9) 0.0127(8) 0.000 -0.0010(6) 0.000
N1 0.0092(6) 0.0153(6) 0.0114(6) 0.0027(5) 0.0006(5) 0.0002(5)
N2 0.0095(6) 0.0127(6) 0.0098(6) 0.0014(5) 0.0004(5) 0.0004(5)
N3 0.0101(6) 0.0123(6) 0.0119(6) 0.0021(5) 0.0027(5) -0.0010(5)
C1 0.0106(7) 0.0103(7) 0.0119(7) 0.0012(5) -0.0005(5) 0.0004(5)
C2 0.0093(7) 0.0073(7) 0.0107(7) -0.0010(5) 0.0012(5) -0.0001(5)
C3 0.0085(7) 0.0075(7) 0.0111(7) -0.0003(5) 0.0032(5) -0.0006(5)
C4 0.0115(7) 0.0092(7) 0.0086(6) -0.0009(5) 0.0017(5) -0.0005(5)
C5 0.0088(7) 0.0082(7) 0.0100(7) -0.0002(5) -0.0001(5) -0.0002(5)
C6 0.0088(7) 0.0084(7) 0.0120(7) -0.0008(5) 0.0046(5) -0.0009(5)
C7 0.0116(7) 0.0108(7) 0.0088(6) -0.0013(6) 0.0020(5) -0.0004(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1W K1 O3 . . 92.73(4) ?
O1W K1 O2 . 4_545 96.24(4) ?
O3 K1 O2 . 4_545 147.44(3) ?
O1W K1 O4 . 2 161.11(4) ?
O3 K1 O4 . 2 87.58(3) ?
O2 K1 O4 4_545 2 93.57(3) ?
O1W K1 O1 . 4 76.09(3) ?
O3 K1 O1 . 4 74.14(3) ?
O2 K1 O1 4_545 4 138.42(3) ?
O4 K1 O1 2 4 85.86(3) ?
O1W K1 O2W . . 81.09(4) ?
O3 K1 O2W . . 76.05(3) ?
O2 K1 O2W 4_545 . 74.55(3) ?
O4 K1 O2W 2 . 117.17(3) ?
O1 K1 O2W 4 . 141.17(3) ?
O1W K1 Cl1 . 6_575 101.20(3) ?
O3 K1 Cl1 . 6_575 138.42(3) ?
O2 K1 Cl1 4_545 6_575 69.95(2) ?
O4 K1 Cl1 2 6_575 67.21(2) ?
O1 K1 Cl1 4 6_575 71.65(2) ?
O2W K1 Cl1 . 6_575 144.47(3) ?
O1W K1 H4W . . 97.3(2) ?
O3 K1 H4W . . 81.1(4) ?
O2 K1 H4W 4_545 . 66.8(4) ?
O4 K1 H4W 2 . 101.4(3) ?
O1 K1 H4W 4 . 153.9(4) ?
O2W K1 H4W . . 17.30(19) ?
Cl1 K1 H4W 6_575 . 134.3(3) ?
C6 Cl1 K1 . 6_576 116.30(5) ?
O1 S1 O2 . . 113.79(6) ?
O1 S1 N1 . . 109.73(7) ?
O2 S1 N1 . . 109.12(7) ?
O1 S1 C3 . . 108.88(6) ?
O2 S1 C3 . . 110.03(7) ?
N1 S1 C3 . . 104.90(7) ?
O3 S2 O4 . . 118.71(6) ?
O3 S2 N3 . . 107.61(7) ?
O4 S2 N3 . . 107.03(7) ?
O3 S2 C5 . . 105.84(7) ?
O4 S2 C5 . . 109.02(7) ?
N3 S2 C5 . . 108.28(7) ?
S1 O1 K1 . 4_545 150.74(6) ?
S1 O2 K1 . 4 152.34(6) ?
S2 O3 K1 . . 135.34(6) ?
S2 O4 K1 . 2 136.68(6) ?
K1 O1W H1W . . 127.5(16) ?
K1 O1W H2W . . 129.7(15) ?
H1W O1W H2W . . 102.1(17) ?
K1 O2W H3W . . 149.2(16) ?
K1 O2W H4W . . 86.0(14) ?
H3W O2W H4W . . 102.1(16) ?
H5W O3W H5W . 2 105(4) ?
C1 N1 S1 . . 121.80(11) ?
C1 N2 C2 . . 117.97(13) ?
S2 N3 H1N . . 114.3(14) ?
S2 N3 H2N . . 112.5(14) ?
H1N N3 H2N . . 111(2) ?
N2 C1 N1 . . 131.43(14) ?
N2 C1 H1 . . 114.3 ?
N1 C1 H1 . . 114.3 ?
N2 C2 C3 . . 124.57(13) ?
N2 C2 C7 . . 118.03(13) ?
C3 C2 C7 . . 117.40(13) ?
C4 C3 C2 . . 121.82(13) ?
C4 C3 S1 . . 118.87(11) ?
C2 C3 S1 . . 119.27(11) ?
C5 C4 C3 . . 120.05(13) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 118.76(13) ?
C4 C5 S2 . . 117.73(11) ?
C6 C5 S2 . . 123.44(11) ?
C7 C6 C5 . . 121.41(13) ?
C7 C6 Cl1 . . 118.04(11) ?
C5 C6 Cl1 . . 120.54(11) ?
C6 C7 C2 . . 120.52(13) ?
C6 C7 H7 . . 119.7 ?
C2 C7 H7 . . 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O1W . 2.6269(12) ?
K1 O3 . 2.6720(11) ?
K1 O2 4_545 2.7133(11) ?
K1 O4 2 2.7478(11) ?
K1 O1 4 2.7813(11) ?
K1 O2W . 2.8493(12) ?
K1 Cl1 6_575 3.3257(4) ?
K1 H4W . 2.92(2) ?
Cl1 C6 . 1.7337(15) ?
S1 O1 . 1.4474(11) ?
S1 O2 . 1.4480(11) ?
S1 N1 . 1.5979(12) ?
S1 C3 . 1.7456(14) ?
S2 O3 . 1.4358(11) ?
S2 O4 . 1.4369(11) ?
S2 N3 . 1.6086(13) ?
S2 C5 . 1.7753(15) ?
O1W H1W . 0.867(10) ?
O1W H2W . 0.870(10) ?
O2W H3W . 0.869(9) ?
O2W H4W . 0.870(9) ?
O3W H5W . 0.878(10) ?
O3W H5W 2 0.878(10) ?
N1 C1 . 1.333(2) ?
N2 C1 . 1.323(2) ?
N2 C2 . 1.3853(19) ?
N3 H1N . 0.867(9) ?
N3 H2N . 0.874(10) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.409(2) ?
C2 C7 . 1.413(2) ?
C3 C4 . 1.393(2) ?
C4 C5 . 1.383(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.4121(19) ?
C6 C7 . 1.375(2) ?
C7 H7 . 0.9500 ?
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 H1N Cl1 . 0.867(9) 2.766(18) 3.1942(13) 112.0(15) yes
N3 H1N N1 3_455 0.867(9) 2.115(12) 2.9337(18) 157.3(18) yes
N3 H2N N2 7_576 0.874(10) 2.231(14) 3.0173(18) 149.6(19) yes
O1W H1W O1 . 0.867(10) 2.292(16) 3.0792(16) 151(2) yes
O1W H2W O2W 4 0.870(10) 1.939(10) 2.8075(17) 176(2) yes
O2W H3W N2 7_566 0.869(9) 2.069(11) 2.9308(17) 171(2) yes
O2W H4W O3W 1_545 0.870(9) 1.940(10) 2.8053(13) 173(2) yes
O3W H5W O2 4 0.878(10) 2.58(3) 3.1279(10) 121(2) yes
O3W H5W N3 2 0.878(10) 2.32(2) 3.0506(16) 140(3) 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
O2 S1 O1 K1 . . . 4_545 97.01(13) ?
N1 S1 O1 K1 . . . 4_545 -25.57(15) ?
C3 S1 O1 K1 . . . 4_545 -139.87(12) ?
O1 S1 O2 K1 . . . 4 124.07(13) ?
N1 S1 O2 K1 . . . 4 -113.01(14) ?
C3 S1 O2 K1 . . . 4 1.58(16) ?
O4 S2 O3 K1 . . . . -35.28(11) ?
N3 S2 O3 K1 . . . . -156.89(8) ?
C5 S2 O3 K1 . . . . 87.50(9) ?
O3 S2 O4 K1 . . . 2 -56.10(11) ?
N3 S2 O4 K1 . . . 2 65.81(10) ?
C5 S2 O4 K1 . . . 2 -177.29(8) ?
O1 S1 N1 C1 . . . . -114.03(13) ?
O2 S1 N1 C1 . . . . 120.66(13) ?
C3 S1 N1 C1 . . . . 2.80(15) ?
C2 N2 C1 N1 . . . . 0.1(3) ?
S1 N1 C1 N2 . . . . -2.0(2) ?
C1 N2 C2 C3 . . . . 0.2(2) ?
C1 N2 C2 C7 . . . . 179.96(13) ?
N2 C2 C3 C4 . . . . 178.63(14) ?
C7 C2 C3 C4 . . . . -1.1(2) ?
N2 C2 C3 S1 . . . . 1.2(2) ?
C7 C2 C3 S1 . . . . -178.52(11) ?
O1 S1 C3 C4 . . . . -62.56(13) ?
O2 S1 C3 C4 . . . . 62.78(13) ?
N1 S1 C3 C4 . . . . -179.97(12) ?
O1 S1 C3 C2 . . . . 114.92(12) ?
O2 S1 C3 C2 . . . . -119.73(12) ?
N1 S1 C3 C2 . . . . -2.49(14) ?
C2 C3 C4 C5 . . . . -0.6(2) ?
S1 C3 C4 C5 . . . . 176.81(11) ?
C3 C4 C5 C6 . . . . 1.4(2) ?
C3 C4 C5 S2 . . . . -175.42(11) ?
O3 S2 C5 C4 . . . . -12.18(13) ?
O4 S2 C5 C4 . . . . 116.57(12) ?
N3 S2 C5 C4 . . . . -127.33(12) ?
O3 S2 C5 C6 . . . . 171.11(12) ?
O4 S2 C5 C6 . . . . -60.14(14) ?
N3 S2 C5 C6 . . . . 55.97(14) ?
C4 C5 C6 C7 . . . . -0.5(2) ?
S2 C5 C6 C7 . . . . 176.13(11) ?
C4 C5 C6 Cl1 . . . . 179.84(11) ?
S2 C5 C6 Cl1 . . . . -3.49(19) ?
K1 Cl1 C6 C7 6_576 . . . 1.64(14) ?
K1 Cl1 C6 C5 6_576 . . . -178.72(10) ?
C5 C6 C7 C2 . . . . -1.2(2) ?
Cl1 C6 C7 C2 . . . . 178.40(11) ?
N2 C2 C7 C6 . . . . -177.75(13) ?
C3 C2 C7 C6 . . . . 2.0(2) ?