#------------------------------------------------------------------------------
#$Date: 2025-02-05 05:03:59 +0200 (Wed, 05 Feb 2025) $
#$Revision: 297594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023372.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_2023372
loop_
_publ_author_name
'Upmann, Daniel'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structures of six complexes of phosphane chalcogenides R 1 R 2 R
 3PE (R = tert-butyl or isopropyl, E = S or Se) with the metal halides MX
 2 (M = Pd or Pt, X = Cl or Br), two halochalcogenylphosphonium
 derivatives ( t Bu2 iPrPEBr)2[Pd2Br6] and one hydrolysis product
;
_journal_coeditor_code           YZ2063
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000805
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Pd Cl2 (C10 H23 P1 Se1)2]'
_chemical_formula_moiety         'C20 H46 Cl2 P2 Pd Se2'
_chemical_formula_sum            'C20 H46 Cl2 P2 Pd Se2'
_chemical_formula_weight         683.73
_chemical_name_systematic
;
(<i>tert</i>-Butyldiisopropylphosphine
selenide-\k<i>Se</i>)dichloridopalladium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2019/3
_cell_angle_alpha                88.993(6)
_cell_angle_beta                 88.010(6)
_cell_angle_gamma                77.063(6)
_cell_formula_units_Z            1
_cell_length_a                   7.9312(5)
_cell_length_b                   8.5664(6)
_cell_length_c                   10.1483(7)
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2776
_cell_measurement_theta_min      2.4347
_cell_volume                     671.55(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2012)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2012)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2012)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1  (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20956
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.440
_exptl_absorpt_coefficient_mu    3.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2012)
;
_exptl_crystal_colour            'dichroic yellow orange'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.977
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.4792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                2604
_reflns_number_total             3275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2063.cif
_cod_data_source_block           1
_cod_database_code               2023372
_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   0.523
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_file
;
   0   0  -2 7628.87 409.573  18
   0   0   2 7511.11 400.076  16
   0   0  -2 7208.81 395.123   5
   0   0  -2 7441.10 361.901   3
   0   0   2 7656.82 398.157   5
   0   0   2 7789.61 398.133  13
   0   0   2 7799.31 376.180  11
   0   0   2 7097.44 358.109   3
   0   0  -2 7348.54 397.750   2
   0   0   2 7338.62 399.063  18
   0   0   2 7544.13 405.579   2
   0   0  -2 6842.40 370.019  13
   0   0  -2 7158.04 392.946   7
   0   0  -3 2188.50 251.084   2
   0   0   3 1997.11 236.038  13
   0   0  -3 1943.22 254.507  18
   0   0   3 2159.44 258.129  16
   0   0   3 2074.56 268.962   2
   0   0  -3 1894.15 206.974   3
   0   0  -3 1820.40 221.523  13
   0   0  -3 1681.48 258.945   5
   0   0   3 1599.77 219.061   5
   0   0   3 2116.74 241.413  11
   0   0  -3 1850.78 237.911   7
   0   0   3 2047.42 232.321   3
   0   0   3 1737.55 228.853  18
   0   0  -4 46484.7 1706.98   2
   0   0   4 46526.0 1710.92  16
   0   0  -4 41675.7 1648.22  13
   0   0   4 44982.4 1676.57   5
   0   0   4 45008.5 1687.93  18
   0   0   4 44455.5 1677.45  13
   0   0   4 46822.9 1594.42   3
   0   0  -4 46786.8 1683.16   7
   0   0  -4 47022.6 1720.67   5
   0   0   4 46383.4 1742.73   2
   0   0  -4 47153.6 1699.59  18
   0   0   4 46052.0 1655.19  11
   0   0   5 1996.43 313.701  13
   0   0  -5 2037.31 347.083   5
   0   0  -5 2172.53 337.965  18
   0   0  -5 2568.79 263.601  10
   0   0   5 2228.77 281.857   3
   0   0  -5 2190.94 323.614   7
   0   0   5 1865.56 343.037   2
   0   0   6 2517.42 420.236   2
   0   0  -6 2226.68 269.204  10
   0   0  -6 2811.28 395.698  18
   0   0   6 1911.81 283.545   3
   0   0   6 2563.61 373.320  13
   0   0  -6 1711.37 310.527   7
   0   0  -6 2165.31 360.017   5
   0   0   7 1039.84 360.609   2
   0   0  -7 1523.40 317.943   7
   0   0   7 1567.29 287.255   3
   0   0   7 1494.54 310.021  13
   0   0  -7 1322.76 309.203  18
   0   0  -7 1127.50 215.402  10
   0   0  -7 1466.50 217.064   4
   0   0  -7 1399.30 344.032   5
   0   0  -8 7145.51 724.784   5
   0   0   8 7454.30 778.595   2
   0   0  -8 8453.52 758.989  18
   0   0   8 6475.87 684.383  13
   0   0  -8 7111.92 530.698  10
   0   0  -8 6781.40 489.326   4
   0   0  -8 7399.76 701.251   7
   0   0   8 7245.13 610.727   3
   0   0  -9 8838.70 819.404   7
   0   0  -9 8850.76 814.938  18
   0   0  -9 7797.78 584.217  10
   0   0   9 8150.81 798.228  13
   0   0  -9 6635.83 751.694   5
   0   0  -9 7689.18 549.050   4
   0   0   9 8380.83 695.075   3
   0   0   9 8348.11 859.634   2
   0   0  10 2153.77 517.168   2
   0   0 -10 1973.14 425.753  18
   0   0 -10 1588.95 393.890   5
   0   0  10 2425.26 407.443   3
   0   0  10 2946.19 508.462  13
   0   0 -10 2105.45 440.573   7
   0   0 -11 887.502 355.744   7
   0   0 -11 446.681 263.431  18
   0   0  11 740.517 268.631   3
   0   0  11 794.308 328.510  13
   0   0 -12 2275.24 526.135  18
   0   0  12 2433.59 521.595  12
   0   0  12 2004.84 478.709  13
   0   0 -12 1536.40 421.575   7
   0   0 -12 1715.94 425.816  14
   0   0  13 1889.78 475.323  12
   0   0 -13 1802.73 460.461  18
   0   0 -13 1269.13 385.968  14
   0   0 -13 1719.78 469.061   7
   0   0  13 2666.71 549.060  13
   0   1 -13 7155.70 883.075  18
   0   1 -13 8448.89 950.099   7
   0   1 -13 6265.31 821.397  14
   0   1 -12 2067.16 461.613  18
   0   1 -12 1254.93 386.086   7
   0   1 -12 1344.38 366.020  14
   0  -1  12 1044.06 452.426   2
   0  -1  12 1062.30 336.966  13
   0   1 -11 125.761 269.219  14
   0  -1  11-46.8982 171.058   3
   0   1 -11 362.867 274.092   7
   0  -1  11 160.371 299.324   2
   0   1 -11 118.177 223.809  18
   0  -1  11 200.928 236.951  13
   0   1 -10 352.961 281.054   5
   0  -1  10-30.7811 208.999  13
   0   1 -10 156.158 227.956   7
   0  -1  10 364.406 301.596   2
   0   1 -10 157.342 199.496  18
   0  -1  10-64.6856 200.113   3
   0  -1   9 5254.92 561.503   3
   0  -1   9 6092.52 689.113  13
   0   1  -9 5167.88 427.635  10
   0   1  -9 5237.43 655.701   5
   0   1  -9 5030.25 395.787   4
   0   1  -9 5006.87 601.297  18
   0  -1   9 5398.08 720.726   2
   0   1  -9 5529.76 632.536   7
   0   1  -8 5891.08 623.119  18
   0   1  -8 5879.49 658.059   5
   0   1  -8 5815.11 632.675   7
   0  -1   8 6266.61 569.406   3
   0  -1   8 5857.54 713.824   2
   0  -1   8 5928.63 653.391  13
   0   1  -8 5534.88 432.342  10
   0  -1   7 289.770 184.585   3
   0   1  -7 106.181 225.485   5
   0  -1   7 228.198 206.576  13
   0   1  -7 24.4967 109.089  10
   0  -1   7 78.5255 268.040   2
   0   1  -7 378.131 230.454   7
   0   1  -7-184.025 187.279  18
   0   1  -6 450.365 215.974   5
   0   1  -6 281.393 179.620   7
   0  -1   6 497.282 210.098  13
   0   1  -6 62.5318 148.299  18
   0  -1   6 578.905 311.736   2
   0  -1   6 464.223 184.776   3
   0   1  -6 369.305 123.745  10
   0   1  -5 2552.59 235.166  10
   0  -1   5 2711.31 308.190   3
   0  -1   5 2779.62 402.612   2
   0  -1   5 2630.91 363.625  13
   0   1  -5 2630.24 329.944  18
   0   1  -5 2756.55 380.071   5
   0   1  -5 2125.18 148.040  19
   0  -1   5 1833.42 143.219  15
   0   1  -5 2423.23 338.154   7
   0   1  -5 1937.10 139.236   8
   0   1  -4 32946.9 1272.32   7
   0   1  -4 32167.1 1089.00  10
   0  -1   4 33305.5 1277.25  18
   0  -1   4 34059.2 1344.05   2
   0  -1   4 28718.3 1269.38  13
   0   1  -4 32342.9 1304.72   5
   0   1  -4 31681.1 1244.95  18
   0  -1   4 32637.9 1259.24   7
   0   1  -4 29250.4 999.156  19
   0   1  -3 20615.1 746.714  10
   0  -1   3 21222.5 748.319  10
   0   1  -3 22932.2 868.820  18
   0   1  -3 19880.2 720.533  19
   0  -1   3 20855.5 884.383   1
   0   1  -3 22221.6 900.126   2
   0  -1   3 20260.7 876.426   5
   0  -1   3 21986.8 911.198   2
   0  -1   3 20925.9 862.488  18
   0  -1   3 20533.2 870.439   7
   0   1  -3 20943.1 914.025  13
   0   1  -3 22044.3 873.617   7
   0   1  -3 20710.3 894.688   5
   0  -1   3 21580.3 914.643  13
   0  -1   3 21125.4 902.559  11
   0   1  -2 1923.32 194.667   7
   0   1  -2 1995.63 211.169   1
   0   1  -2 1905.52 188.727   2
   0  -1   2 1907.49 194.894   5
   0  -1   2 1667.60 203.495  11
   0  -1   2 1701.41 209.312   1
   0   1  -2 2129.40 171.723  19
   0  -1   2 2126.79 218.196  13
   0  -1   2 2403.62 233.650   2
   0   1  -2 1659.37 195.412   5
   0   1  -2 2154.63 185.611  18
   0   1  -2 2195.22 225.612  13
   0  -1   2 1809.71 174.707  18
   0  -1   2 1940.56 149.035  10
   0  -1   2 1955.36 185.387   7
   0  -1   1 939.355 103.336  18
   0  -1   1 980.128 104.164   7
   0  -1   1 1054.30 104.148   5
   0  -1   1 1071.40 119.891   1
   0  -1   1 1055.16 121.388  13
   0   1  -1 1098.22 111.498  18
   0   1  -1 1220.32 120.973   7
   0  -1   1 1226.00 123.521   2
   0  -1   1 942.922 88.3097   4
   0   1  -1 1087.84 121.532  13
   0   1  -1 1169.25 96.5381   4
   0   1  -1 1078.46 120.745   1
   0  -1   1 906.393 119.463  11
   0   1  -1 950.163 102.383   5
   0   1  -1 953.333 118.209   2
   0   1  -1 1099.51 132.335  19
   0  -1   0 27497.8 908.602  16
   0  -1   0 28430.3 897.267   1
   0   1   0 28538.4 856.461  14
   0   1   0 27713.7 920.838  19
   0   1   0 28590.8 876.089   6
   0   1   0 28917.9 897.902   4
   0   1   0 29298.2 897.388  17
   0  -1  -1 46104.5 1436.13   5
   0  -1  -1 47069.5 1491.84  16
   0   1   1 52265.6 1510.47   4
   0   1   1 49033.3 1481.56  19
   0   1   1 49991.8 1501.34  16
   0  -1  -1 49845.8 1447.81  12
   0  -1  -1 49974.9 1491.40   3
   0   1   1 49436.4 1440.56   5
   0   1   1 48553.7 1427.75  13
   0  -1  -1 48081.5 1496.14   4
   0   1   1 48921.1 1448.40  12
   0   1   1 48883.5 1481.55   6
   0  -1  -1 47560.4 1473.92   6
   0  -1  -2 1060.25 175.142  16
   0   1   2 1040.99 155.236  16
   0  -1  -2 920.332 142.526   5
   0   1   2 1016.08 137.819  13
   0  -1  -2 1158.67 156.588   4
   0   1   2 1318.31 125.922  19
   0   1   2 1397.62 128.898  11
   0   1   2 1328.86 175.483   3
   0  -1  -2 1016.51 154.790   3
   0   1   2 1096.87 146.290  12
   0   1   2 968.025 147.529   5
   0  -1  -2 913.366 127.811  13
   0  -1  -3 5333.16 404.093   5
   0  -1  -3 5625.62 426.508  16
   0   1   3 6030.02 385.793  13
   0  -1  -3 5606.38 368.196   3
   0  -1  -3 5243.58 370.835   4
   0   1   3 5620.30 342.608  11
   0  -1  -3 5732.50 373.142  13
   0   1   3 5325.59 262.648   9
   0   1   3 6170.53 424.886  16
   0   1   3 5721.03 377.509   3
   0   1   3 5900.42 389.065  12
   0   1   3 6188.13 282.177  19
   0   1   3 5627.37 384.117   5
   0  -1  -3 5624.44 431.341   2
   0  -1  -4 10802.2 428.082  15
   0  -1  -4 11347.7 635.423  13
   0   1   4 13330.1 686.031   5
   0   1   4 11691.8 639.720  13
   0  -1  -4 12857.3 729.817  18
   0  -1  -4 12842.2 698.628   5
   0   1   4 10820.0 483.196   9
   0  -1  -4 13269.9 729.869  16
   0   1   4 10911.5 426.749  19
   0  -1  -4 13490.9 644.161   3
   0   1   4 12754.7 636.920   3
   0   1   4 13093.5 620.022  11
   0  -1  -4 11114.2 582.905   4
   0  -1  -5 26912.5 1080.98   3
   0  -1  -5 27373.5 1208.40  16
   0   1   5 27871.1 1070.59  11
   0   1   5 22861.9 869.917   9
   0  -1  -5 26191.3 1011.71   4
   0  -1  -5 25468.2 1188.63  18
   0   1   5 23815.2 1031.32   3
   0  -1  -5 27563.3 1188.79   5
   0   1   5 27507.7 1136.18  13
   0   1   6 143.635 84.8901   9
   0  -1  -6 164.192 187.402  18
   0   1   6 421.515 193.127   3
   0   1   6 173.847 170.059  13
   0  -1  -6 283.702 144.914   4
   0  -1  -6 553.014 276.513   7
   0  -1  -6 189.137 194.307   5
   0  -1  -7 232.379 233.337  18
   0   1   7 277.058 196.286   3
   0  -1  -7 243.602 231.526   7
   0  -1  -7 158.894 209.947   5
   0   1   7 104.806 87.6736   9
   0   1   7 436.368 217.919  13
   0  -1  -7 439.934 172.433   4
   0  -1  -8 8414.67 794.336  18
   0  -1  -8 6980.88 746.665   5
   0  -1  -8 6873.64 706.959   7
   0  -1  -8 8899.61 618.441   4
   0   1   8 7861.04 721.427  13
   0   1   8 7822.95 644.641   3
   0   1   9 15915.3 1116.56  13
   0  -1  -9 14986.4 909.332  10
   0  -1  -9 15651.9 891.263   4
   0  -1  -9 16361.1 1155.79  18
   0  -1  -9 13681.8 1102.40   5
   0   1   9 14105.1 943.739   3
   0  -1  -9 16274.3 1154.80   7
   0   1   9 14357.5 1012.25  12
   0  -1 -10 1516.72 281.318   4
   0   1  10 1891.59 415.476  13
   0  -1 -10 872.613 303.792   7
   0   1  10 1841.28 351.794   3
   0  -1 -10 1171.76 362.929  18
   0  -1 -10 1027.13 380.866   5
   0   1  10 1520.58 373.617  12
   0  -1 -11 624.029 340.558   7
   0   1  11 1120.46 339.553  13
   0  -1 -11 915.560 291.235  18
   0   1  11 1360.61 330.833   3
   0   1  11 1242.67 375.871  12
   0   1  12 119.403 228.912  12
   0   1  12 936.089 378.482  13
   0  -1 -12 312.037 291.951  18
   0  -1 -12 450.450 278.952   7
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   2  -7  -6 458.680 216.364   4
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   2  -7   0 833.275 271.368   4
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   2  -1   7 10582.0 880.505  13
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   2  -1   7 10836.3 855.265   2
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   2   0 -12 808.645 322.346  18
   2   0 -12 777.754 377.552   5
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   2   0 -11 1432.68 375.286   7
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   2   0 -11 666.645 291.019   5
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   2   0 -10 5763.10 767.966   5
   2   0 -10 6807.54 809.387  18
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   2   0  -9 9874.33 824.473   7
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   2   0  -9 8978.21 870.476   5
   2   0  -9 10032.4 937.928  18
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   2   0  -8-314.509 199.623  11
   2   0  -8 157.201 203.043   5
   2   0  -8 73.4263 188.807   7
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   2   0  -7 377.361 210.520  11
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   2   9   5 1311.71 380.645   1
   2   9   6 7512.44 880.073   1
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   2   9   7 2179.71 502.297   1
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   2  10  -6 169.420 215.679  14
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   2  10  -4 532.059 308.355   1
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   2  10  -1 448.873 395.749  19
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   2  10  -1 458.757 279.050   1
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   2  10   3 851.816 372.253  19
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   2  10   4-228.103 274.519  19
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   2  10   4 564.648 326.919   1
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   2  10   5 36.5549 245.848   1
   2  10   5-220.039 268.168  19
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  -2 -11   1 375.894 238.905   9
  -2 -11   1 191.192 198.650   2
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  -2 -11   0-71.2845 241.427   4
  -2 -11   0-51.6065 215.123   2
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   3 -10  -2 1029.93 408.867  16
   3 -10  -1 229.687 285.931  16
   3 -10   0 687.093 336.844   4
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   3 -10   1 1854.48 444.446   4
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   3  -9  -6 64.3884 300.386  16
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   3  -9  -4 5401.64 738.206  16
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   3  -9  -3 4804.71 703.649  16
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   3  -9  -2-198.013 281.053   4
   3  -9  -2-272.713 278.148  16
   3  -9  -2 755.118 375.002  17
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   3  -9  -1 316.457 239.035   4
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   3  -9  -1 683.968 334.766  17
   3  -9  -1 75.5830 228.994  16
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   3  -9   0 75.1894 199.483   4
   3  -9   0 52.7822 203.981  16
  -3   9   0-31.8601 180.184   1
   3  -9   0-70.1283 222.182   2
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   3  -3  11 3393.63 634.502  13
   3  -3  11 1822.53 499.858   3
   3  -3  11 2941.58 653.365   2
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   3  -1   2 1553.35 223.868  13
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   3  -1   4 3665.79 423.068  13
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   3  -1   4 4099.73 403.860   2
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   3  -1   5 5214.69 541.997  13
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   3  -1   5 4792.03 534.985   3
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   3  -1   5 4308.90 473.226   2
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  -3   1  -6 132.131 153.618  15
   3  -1   6 263.204 186.921   2
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   3  -1   6 40.7463 187.335  13
   3  -1   6 251.842 230.995   3
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   3  -1   7 15848.1 1143.54   3
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   3  -1   8 13131.2 1036.50   3
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   3  -1   8 11346.0 980.348   2
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   3  -1   9 157.054 234.245  13
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   3  -1   9 264.875 250.725   3
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   3  -1   9 113.429 283.036   2
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   3  -1  10 28.3492 263.576  13
   3  -1  10 564.938 350.458   3
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   3  -1  11 3488.90 625.010  13
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   3  -1  11 4403.56 677.975   3
   3  -1  11 3288.31 606.822   2
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   3  -1  12 2280.71 570.310  13
   3  -1  12 3144.44 611.651   3
   3  -1  12 2286.15 568.416   2
  -3   1 -13 18.6661 236.300  14
   3  -1  13 54.4425 262.743   3
  -3   0  13 149.468 228.002  13
   3   0 -12 118.824 233.502  18
  -3   0  12 946.455 333.270  13
  -3   0  12 989.936 401.021   6
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   3   0 -11 304.483 224.696   7
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   3   3   4 8262.92 647.490  13
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   3   3   5 791.663 231.537  13
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   3   6   6 799.963 241.770   6
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   3   6   7 1648.26 341.558   6
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   3   6   8-183.871 203.999  13
   3   6   8 384.602 258.243   6
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   3   6   9 7213.06 785.419  13
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   3   6  11-149.678 241.347  13
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   3   7  -9 278.271 282.821   1
   3   7  -9 327.779 272.474  18
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   3   7  -8 5948.02 690.044   5
   3   7  -8 7528.50 846.033   1
   3   7  -8 6208.77 766.524  18
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   3   7  -7 853.684 355.460   1
   3   7  -7 577.302 291.769  11
   3   7  -7 377.727 219.234   5
   3   7  -7 600.578 291.331  19
   3   7  -7 158.107 179.826  18
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   3   7  -6 1754.82 414.886  19
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   3   7  -6 1389.16 398.893   1
   3   7  -6 1010.37 335.700  11
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   3   7  -5 507.463 201.811   5
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   3   7  -3 2504.85 449.981   1
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   3   7  -3 3157.83 461.614  11
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   3   7  -2 292.567 198.217  11
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   3   7   0 17940.3 871.441  14
   3   7   0 19673.5 1202.19   1
   3   7   0 19556.3 995.673  11
   3   7   0 19965.6 751.499   5
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   3   7   1 5830.75 359.553  14
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   3   7   1 5998.75 332.572   5
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   3   7   2 596.133 156.671  11
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   3   7   2 589.754 118.457   5
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   3   7   4 1581.35 242.014   6
   3   7   4 1702.44 391.511   1
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   3   7   5 1619.86 383.245   1
   3   7   5 1328.88 341.095  13
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   3   7   5 1112.40 204.367   6
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   3   7   6 1365.92 329.815  13
   3   7   6 1061.09 260.416   6
   3   7   6 1608.07 389.689  19
   3   7   6 1363.93 394.333   1
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   3   7   7 152.877 253.826  19
   3   7   7 58.4511 163.937  13
   3   7   7 10.0590 218.852   1
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   3   7   8-76.2712 202.000  13
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   3   7   8 197.827 255.868   1
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   3   7   9 2437.18 506.667  13
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   3   7   9 2030.37 491.290   1
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   3   8  -8 1421.74 448.062  14
   3   8  -8 1820.80 480.703   1
   3   8  -8 1553.14 448.040  18
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   3   8  -7 2786.60 542.318  14
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   3   8  -7 3463.25 588.822   1
   3   8  -7 2005.70 465.039  19
   3   8  -6 314.144 243.723  14
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   3   8  -6 257.320 266.545   1
   3   8  -6 221.358 271.742  19
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   3   8  -5 383.226 219.591  14
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   3   8  -5-484.767 286.795  11
   3   8  -5 281.329 262.179   1
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   3   8  -5 60.5059 217.525  19
   3   8  -4 3773.72 536.326  14
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   3   8  -4 3189.33 491.814  11
   3   8  -4 4797.11 628.389   1
   3   8  -4 3611.10 599.227  19
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   3   8  -3 11954.3 874.546  14
   3   8  -3 10896.8 895.450  11
   3   8  -3 11990.5 1005.92   1
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   3   8  -2 2092.68 365.350  14
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   3   8  -2 2222.85 361.893  11
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   3   8  -2 2184.17 413.546   1
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   3   8  -1 362.910 200.462   1
   3   8  -1 311.991 158.083  14
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   3   8  -1 481.722 205.791  11
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   3   8   0 1425.15 389.798   1
   3   8   0 1426.56 265.108  11
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   3   8   1 7133.75 748.157   1
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   3   8   2-182.513 231.599   1
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   3   8   3 1355.96 341.795   1
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   3   8   4 630.672 293.681   1
   3   8   4 830.503 350.974  19
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   3   8   5 5622.16 635.835  13
   3   8   5 6511.38 757.360   1
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   3   8   5 6379.63 764.244  19
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   3   8   6 2167.05 395.511  13
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   3   8   6 1804.22 426.289  19
   3   8   6 1693.21 450.458   1
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   3   8   7 28.8128 209.627   1
   3   8   7 575.929 263.789  13
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   3   8   7 238.337 245.588  19
   3   8   8 914.429 333.634   1
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   3   9  -7 3480.60 629.909  14
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   3   9  -7 3071.29 577.308  19
   3   9  -6 428.693 269.440  14
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   3   9  -6 1100.97 393.871   1
   3   9  -6 1062.92 377.585  19
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   3   9  -5 358.148 358.351  19
   3   9  -5 731.427 273.201  14
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   3   9  -5 612.244 288.366   1
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   3   9  -4 521.829 273.985  14
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   3   9  -4 704.818 334.400   1
   3   9  -4 1207.80 418.117  19
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   3   9  -3 6261.88 627.535  14
   3   9  -3 4995.10 758.298  19
   3   9  -3 7219.04 821.466   1
  -3  -9   3 6597.74 704.752   2
  -3  -9   3 7431.75 837.549  16
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   3   9  -2 1978.42 543.821  19
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   3   9  -2 1746.78 443.844   1
  -3  -9   2 1468.04 404.687  16
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   3   9  -1 268.838 195.002   1
  -3  -9   1 348.437 203.975   2
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   3   9  -1 552.009 286.653  19
   3   9   0 635.701 347.048   1
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   3   9   0 583.358 339.984  19
  -3  -9   0 286.341 195.902   9
  -3  -9   0 178.517 249.828  16
  -3  -9   0 384.356 265.218   4
  -3  -9  -1 5813.19 668.816   9
   3   9   1 5918.85 801.876  19
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   3   9   1 6898.56 792.677   1
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  -3  -9  -1 4994.73 664.050   4
   3   9   2 2644.91 584.403  19
   3   9   2 4264.37 618.522   1
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  -3  -9  -2 4342.27 654.036  16
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   3   9   3 451.025 237.271   1
  -3  -9  -3 969.200 279.957   9
  -3  -9  -3 599.236 238.327  17
   3   9   3 395.093 322.504  19
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  -3  -9  -3 822.889 323.808   4
  -3  -9  -4-22.0414 226.820   4
   3   9   4 173.649 231.597  19
  -3  -9  -4 172.467 178.757  17
   3   9   4 327.479 287.351   1
  -3  -9  -4-16.5509 224.655  16
   3   9   5 6899.95 832.748   1
   3   9   5 7008.31 864.246  19
  -3  -9  -5 5403.81 738.573   4
  -3  -9  -5 6446.74 662.156  17
  -3  -9  -5 6876.96 852.565  16
  -3  -9  -6 5519.58 770.242   4
   3   9   6 7892.18 910.048   1
   3   9   6 4277.81 686.021  19
  -3  -9  -6 7896.72 947.386  16
   3   9   7-157.137 271.079   1
   3   9   7 167.629 243.606  19
  -3  -9  -7-89.8716 267.621  16
  -3  -9  -7 478.738 336.968   4
   3  10  -6 1602.16 436.528  14
  -3 -10   6 640.377 321.437   2
   3  10  -6 582.576 325.283  19
  -3 -10   5 807.952 358.123   2
   3  10  -5 28.8874 256.701  19
  -3 -10   4 448.639 256.330   2
   3  10  -4 78.4960 226.361   1
   3  10  -4-98.1134 258.191  19
  -3 -10   4-428.234 252.036  16
  -3 -10   3 509.910 272.457   2
   3  10  -3 208.910 222.903   1
   3  10  -3 513.997 319.363  19
  -3 -10   3-206.065 264.303   9
  -3 -10   3 861.733 367.146  16
  -3 -10   2 1222.01 400.744   9
  -3 -10   2 1186.10 357.100   2
   3  10  -2 1604.61 491.889  19
   3  10  -2 1427.30 419.901   1
  -3 -10   2 2016.69 497.015  16
  -3 -10   1-152.856 204.099   2
   3  10  -1 295.173 373.085  19
  -3 -10   1 86.1149 230.239   9
   3  10  -1 347.010 283.800   1
  -3 -10   1 107.416 234.103  16
   3  10   0 36.5831 269.309   1
  -3 -10   0-150.040 171.992   2
   3  10   0 222.222 352.260  19
  -3 -10   0-158.225 220.409  16
  -3 -10   0 194.672 246.831   9
  -3 -10   0 45.4722 232.012   4
   3  10   1 21.0738 226.567   1
  -3 -10  -1 697.422 256.789   2
  -3 -10  -1 221.333 205.247   9
   3  10   1 456.832 322.027  19
  -3 -10  -1 1072.01 401.607  16
  -3 -10  -1 809.976 333.647   4
   3  10   2 10120.0 1009.31   1
   3  10   2 8434.41 1024.92  19
  -3 -10  -2 7309.05 868.390   4
  -3 -10  -2 9513.61 1005.90  16
   3  10   3 1993.78 532.897  19
   3  10   3 2108.17 489.305   1
  -3 -10  -3 3457.13 618.222  16
  -3 -10  -3 2594.47 555.627   4
   3  10   4 203.556 267.449   1
   3  10   4 138.768 272.586  19
  -3 -10  -4 322.522 165.334  17
  -3 -10  -4 494.415 418.226  16
  -3 -10  -4 232.190 267.892   4
   3  10   5 595.318 330.728  19
   3  10   6 3289.20 630.493  19
   3  10   7-83.5100 250.245  19
  -3 -11   2 699.641 351.554   9
  -3 -11   1 717.396 311.809   9
  -3 -11   0 326.497 255.682   9
   4  -9  -4 2092.16 549.334  18
   4  -9  -1 9.10339 208.320   4
   4  -9  -1 465.944 277.785  16
   4  -9   0 310.721 271.654   4
   4  -9   0 235.940 196.431  16
   4  -9   1 2611.34 518.751   4
   4  -9   1 2863.65 541.711  16
   4  -9   2 267.127 202.479  16
  -4   9  -3 678.797 309.021  14
  -4   9  -3 378.200 231.880   1
   4  -9   3 542.284 283.149  16
  -4   9  -4-154.996 222.477   1
   4  -9   4-164.477 228.870  16
  -4   8   7 1809.70 520.120   8
  -4   8   6-90.7556 279.006  19
   4  -8  -6 31.5232 274.979  18
  -4   8   6-379.702 312.567   8
  -4   8   5 561.322 350.288  19
   4  -8  -5 242.566 268.027  18
  -4   8   5 831.665 401.614   8
   4  -8  -4 4013.74 692.299   4
  -4   8   4 6081.15 860.798  19
   4  -8  -4 4707.12 744.486  18
  -4   8   4 4145.32 747.712   8
   4  -8  -4 4242.14 608.965  16
   4  -8  -3 2899.45 570.829   4
   4  -8  -3 2601.14 562.574  18
  -4   8   3 3573.57 674.766  19
   4  -8  -3 3563.19 612.634  17
   4  -8  -3 2546.36 478.677  16
  -4   8   3 3682.50 702.551   8
   4  -8  -2-669.681 341.449   4
   4  -8  -2-174.597 217.592  17
  -4   8   2 192.719 300.207  19
   4  -8  -2-125.477 170.578  16
  -4   8   2 255.013 275.352   8
   4  -8  -1 397.948 252.658   4
  -4   8   1 930.954 422.333  19
   4  -8  -1 450.309 276.294  17
   4  -8  -1 657.130 256.186  16
  -4   8   1 299.881 344.123   8
   4  -8   0-97.6030 209.837   4
  -4   8   0 141.136 271.714  19
   4  -8   0 267.360 243.828   2
   4  -8   0-63.8442 182.005  16
   4  -8   0 428.605 274.893  17
  -4   8   0 687.812 452.366   8
   4  -8   1 1245.35 334.425   4
  -4   8  -1 1561.05 381.667   1
   4  -8   1 1740.74 427.822   2
  -4   8  -1 1044.31 419.323  19
   4  -8   1 1875.67 480.665  17
   4  -8   1 788.144 308.667  16
  -4   8  -1 1210.27 485.989   8
   4  -8   2 1846.24 372.587   4
  -4   8  -2 2839.46 516.214  14
  -4   8  -2 1467.46 374.194   1
   4  -8   2 1636.44 397.659  17
   4  -8   2 1962.86 471.925   2
  -4   8  -2 1683.83 485.277  19
   4  -8   2 2439.04 449.864  16
  -4   8  -2 1122.64 429.222   8
  -4   8  -3 217.195 253.786  14
  -4   8  -3 66.8136 179.136   1
   4  -8   3 288.607 233.657   2
  -4   8  -3 167.747 273.213  19
   4  -8   3 175.224 207.570  16
  -4   8  -3 102.809 264.182   8
  -4   8  -4 203.710 213.263   1
  -4   8  -4 613.173 324.909  14
   4  -8   4 535.585 298.873   2
  -4   8  -4 171.878 258.398  19
   4  -8   4 891.686 339.642  16
  -4   8  -4 229.762 338.319   8
  -4   8  -5 3128.78 569.705   1
  -4   8  -5 3421.09 621.960  14
   4  -8   5 3625.97 599.514  16
  -4   8  -5 2620.95 593.589  19
  -4   8  -5 3136.76 648.642   8
  -4   8  -6 7633.33 974.621  19
   4  -8   6 8193.55 917.397  16
  -4   8  -6 6241.16 911.119   8
   4  -7  -7 7650.20 1017.57  18
  -4   7   7 8976.13 994.433  19
  -4   7   7 9697.44 1043.95   8
   4  -7  -6 729.449 337.975   4
  -4   7   6 681.742 315.734  19
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   4  -5   2 12590.5 843.129   4
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   4  -5   3 229.628 150.504  13
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   4  -5   3 447.726 207.567  17
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   4  -5   5 5.04235 170.300  13
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   4  -5   6 11769.0 1030.40   2
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   4  -5   7 1559.91 425.741   2
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   4  -5   8 79.2523 269.302  13
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   4  -5   9 1481.11 450.994  13
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   4  -5  10 5458.45 817.783  13
   4  -4 -10 134.819 251.970   4
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   4  -4  -9 278.266 266.197   4
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   4  -4  -9 9.11073 208.553   5
   4  -4  -9 859.659 393.148  18
   4  -4  -8 278.944 269.268   4
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   4  -4  -8 754.573 350.638  18
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   4  -4  -7 5922.02 783.560  18
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   4  -4  -6 3390.81 557.653   4
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   4  -4  -6 3994.62 418.243  11
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   4  -4  -5 3306.90 362.783  11
   4  -4  -5 3047.74 444.530   5
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   4  -4  -4 635.194 292.921   4
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   4  -4  -4 1099.10 225.071  11
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   4  -4  -3 7230.80 592.788   5
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   4  -4  -3 6464.45 540.014  16
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   4  -4  -2 9160.34 606.796  11
   4  -4  -2 8243.84 632.594   5
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   4  -4  -2 7970.52 732.162   4
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   4  -4  -1 1640.17 255.369  11
   4  -4  -1 1317.56 311.926   4
   4  -4  -1 1892.77 273.947  16
   4  -4  -1 1922.65 309.871   5
   4  -4  -1 2092.82 344.030  18
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   4  -4   0 894.171 235.853   4
   4  -4   0 743.493 109.139  13
  -4   4   0 908.464 195.001   1
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   4  -4   0 664.588 195.731  18
   4  -4   0 432.882 175.985   5
   4  -4   0 855.828 239.885  17
   4  -4   0 407.612 159.959  16
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   4  -4   1 277.442 173.286   4
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   4  -4   1 151.582 118.730  13
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   4  -4   1 216.686 201.180  17
   4  -4   1 112.340 140.577  16
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   4  -2   5 191.170 58.2182   4
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   4  -2   5 269.762 177.449   2
   4  -2   5 100.692 182.758  13
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   4  -2   6 396.120 265.694   2
   4  -2   6 68.6402 201.342  13
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   4  -2   6-160.256 290.567   3
   4  -2   7 934.572 325.404   2
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   4  -2   7 1911.47 435.962  13
   4  -2   7 1457.89 384.122   3
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   4  -2   8 932.309 359.308   2
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   4  -2   8 370.520 255.680  13
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   4  -2   9-53.1560 221.616  13
   4  -2   9 2.43603 244.892   3
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   4  -2  11 5410.99 779.844  13
   4  -2  11 4255.13 727.052   3
   4  -2  11 3227.46 649.731   2
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   4  -1 -11 845.993 350.243  11
   4  -1 -11 385.917 362.529   5
   4  -1 -11 565.673 375.343  18
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   4  -1 -10 6362.52 754.611  11
   4  -1 -10 7361.66 897.023   5
   4  -1 -10 9755.90 1039.12  18
   4  -1  -9 2195.69 426.654   7
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   4  -1  -9 2453.67 508.249   5
   4  -1  -9 1822.92 460.791  18
   4  -1  -8 845.145 355.776  18
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   4  -1  -8 887.385 283.221  11
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   4   1  -3 167.254 50.1491   7
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   4   1  -2 228.018 117.639   2
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   4   1  -2 133.075 52.4119   1
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   4   1  -2 151.587 181.122  11
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   4   1  -2 224.919 145.696  18
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   4   2   8 5184.47 657.367  13
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   4   3 -10 1743.38 436.584  11
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   4   3  -6 285.710 215.804  11
   4   3  -6 256.860 150.745   1
   4   3  -6 445.326 261.210   5
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   4   3  -2 383.457 217.909  11
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   4   5   2 4364.19 482.073   1
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   4   5   6 406.074 171.075  11
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   4   5   7 77.2967 188.869  13
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   4   5  11 676.152 297.870  13
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   4   5  12 938.707 381.038   6
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   4   6  -8 5270.67 674.372   1
   4   6  -8 4424.75 705.975  11
   4   6  -8 3669.44 559.861   5
   4   6  -8 4954.77 721.048  18
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   4   6  -7 1737.49 407.962   1
   4   6  -7 1743.93 462.253  11
   4   6  -7 1671.43 379.479   5
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   4   6  -6 490.041 245.063   1
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   4   6  -6 213.910 252.089  18
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   4   6  -5 2251.05 393.063   1
   4   6  -5 2163.28 453.888  11
   4   6  -5 2475.71 388.493   5
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   4   7  10 4394.25 694.617  13
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   4   9  -2 386.437 213.360  11
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   4   9   0 2257.64 447.352   1
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   4   9   4 574.440 292.352   1
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   4   9   5 5696.87 771.309   1
   4   9   5 4334.10 688.740  19
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   4   9   6 1703.62 449.526  19
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   4   9   6 1856.26 471.605   1
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   4   9   7 271.737 293.779  19
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   4  10  -5 139.640 282.871  19
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   4  10   4-32.1383 287.314  19
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   4  10   5 3628.11 691.586  19
   4  10   6 4375.98 736.763  19
   4  10   7-475.162 317.294  19
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  -4 -11   0 401.025 339.011   9
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   5  -8  -2 1005.20 408.100   4
   5  -8  -1-180.444 231.999   4
   5  -8   0-7.77627 306.560   4
   5  -8   0 357.346 258.691  17
   5  -8   1 4529.08 635.620   4
   5  -8   1 3852.52 620.734  17
   5  -8   2-60.8542 185.756  17
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   5  -7  -6-56.9816 273.567  18
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   5  -7  -5 566.730 320.022  18
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   5  -7  -4 6992.30 891.616   4
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   5  -7  -4 4361.72 682.098  18
   5  -7  -4 6216.36 793.341  17
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   5  -7  -3 2495.34 530.355   4
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   5  -7  -3 2948.92 546.870  17
  -5   7   3 3544.78 674.148   8
  -5   7   2 180.870 378.942  19
   5  -7  -2 272.273 254.763   4
   5  -7  -2 5.25739 195.160  17
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   5  -7  -1 239.441 262.991   4
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   5  -7  -1 440.124 286.177  17
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   5  -7   0 347.117 298.607   4
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   5  -7   0 337.984 236.117   2
   5  -7   0 351.611 286.158  17
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   5  -7   1 1743.46 375.132   4
   5  -7   1 1415.54 390.762   2
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   5  -7   1 2640.74 485.976  17
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   5  -7   2 4006.37 605.451   2
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   5  -7   2 2326.66 472.839  17
   5  -7   2 2050.84 392.801  16
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   5  -7   3 329.545 285.939   2
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   5  -7   3 221.367 230.951  17
   5  -7   3 274.144 173.912  16
  -5   7  -3 372.420 311.435   8
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  -5   7  -4 448.045 289.602   7
   5  -7   4 91.4789 198.763   2
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   5   9  -7 558.527 334.941  19
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   5   9  -5 160.472 253.851  11
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   5   9   5 2816.33 582.830   1
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   5   9   6 60.9015 228.002  13
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   5   9   7 797.024 366.492  13
   5   9   7 863.358 424.006  19
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   5  10  -3 4330.95 667.961   1
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   5  10  -2 147.157 240.183   1
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   5  10  -1 276.318 252.944   1
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   6   4  -3-11.1725 183.707  18
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   6   7   1 464.081 209.276  11
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   6   7   4 8396.63 713.963  11
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   6   7   4 7171.58 780.941   1
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   7  -2   5 3936.49 521.789   2
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   7  -2   6 9939.11 956.652  13
   7  -2   6 9306.95 1034.04   3
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   7  -2   7 1354.80 380.770   2
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   7   1   9 200.539 250.964  13
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   7   2  -8 1691.37 482.000  11
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   7   2  -2 16146.4 1011.09  18
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   7   5   5 376.870 242.461  11
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   7   5   7 699.867 325.253  13
   7   5   7 430.813 331.952   3
   7   5   7 598.706 285.060  11
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   7   5   8 4227.52 698.631  13
   7   5   8 3232.76 672.973   3
   7   5   8 4398.42 619.564  11
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   7   6  -8-143.836 286.508   5
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   7   6  -7 603.154 305.600   5
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   7   6  -6 1380.34 426.895  11
   7   6  -6 2424.24 486.846   5
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   7   6  -6 2117.30 503.348  18
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   7   6  -5 5216.66 729.262  11
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   7   6   2-137.248 174.555   1
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   7   6   4 1625.93 378.432   3
   7   6   4 1879.30 411.324  11
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   7   6   5 479.133 289.214  13
   7   6   5 25.5738 250.985   3
   7   6   5 50.5927 170.596  11
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   7   6   6 125.830 216.381  13
   7   6   6 135.429 319.787   3
   7   6   6-277.726 204.191  11
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   7   6   6 191.123 203.499   1
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   7   6   7 683.871 332.934  13
   7   6   7 942.041 456.839   3
   7   6   7 999.149 364.310   1
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   7   7  -8 457.109 318.901   5
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   7   7  -7 418.101 293.844   5
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   7   7  -6-168.463 266.030  11
   7   7  -6 406.951 288.832   5
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   7   7  -6 270.669 337.950  18
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   7   7  -5 7063.39 854.715  11
   7   7  -5 8133.12 809.520   5
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   7   7  -5 7966.96 926.081  18
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   7   7  -4 3247.11 559.231  11
   7   7  -4 3621.06 515.510   1
   7   7  -4 3142.96 496.371   5
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   7   7  -3 295.449 296.880  11
   7   7  -3 422.534 246.819   5
   7   7  -3-91.2485 185.648   1
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   7   7  -2 238.411 223.978  11
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   7   7  -2 243.223 192.465   1
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   7   7  -1 5925.11 708.247  11
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   7   7   0 3490.31 518.831   1
   7   7   0 3566.69 531.600  11
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   7   7   0 3942.70 508.832   5
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   7   7   1-439.313 247.569  11
   7   7   1 198.760 199.108   1
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   7   7   2 306.062 219.628  11
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   7   7   2 169.980 159.214   5
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   7   7   2 394.611 226.738   1
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   7   7   3 1311.87 357.589   1
   7   7   3 1746.65 375.535  11
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   7   7   4 3337.73 483.372  11
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   7   7   5 753.291 308.893   1
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   7   7   6 120.389 305.406   3
   7   7   6 212.553 271.749  13
   7   7   6-18.2010 210.769   1
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   7   7   7 1104.27 455.840  13
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   7   7   7 1329.55 388.711   1
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   7   8  -5 1726.98 467.641  11
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   7   8  -4 6261.30 813.479  11
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   7   8  -3 84.7565 224.370  11
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   7   8  -2 64.9667 216.643  11
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   7   8  -2 573.497 232.205   1
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   7   8  -1-32.2470 178.594   1
   7   8  -1 746.550 320.261  11
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   7   8   0 5387.39 678.471   1
   7   8   0 6295.78 725.571  11
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   7   8   1 672.143 296.875  11
   7   8   1 275.159 231.139   1
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   7   8   2 217.930 204.492  11
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   7   8   3 1531.21 419.822   1
   7   8   4 7609.72 855.673   1
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   7   8   5 3268.01 586.958   1
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   7   8   6-17.9467 258.841  13
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   7   9  -4 1157.57 414.579  11
   7   9  -4 1809.02 445.972   1
   7   9  -3 738.573 299.828  11
   7   9  -3 681.918 263.788   1
   7   9  -2 453.090 273.824  11
   7   9  -2 87.4791 226.721   1
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   7   9  -1 74.5580 211.346   1
   7   9  -1 262.812 216.884  11
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   7   9   0 2624.25 483.608   1
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   7   9   1 1894.70 423.342   1
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   7   9   2-530.979 259.046   1
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   7   9   3 164.378 208.557   1
  -7  -9  -3-50.0582 207.849   9
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   8  -5  -2-461.553 266.547  17
   8  -5  -1 59.0225 222.257   4
   8  -5  -1 47.4012 198.119   2
   8  -5  -1-41.0318 223.670  17
   8  -5   0 287.665 226.118   4
   8  -5   0 227.500 207.056   2
   8  -5   0 727.990 297.797  17
   8  -5   1 2835.28 534.178   2
   8  -5   1 2595.41 479.972  11
   8  -5   2-89.8183 207.448   2
   8  -5   2 118.935 171.691  11
   8  -5   3 893.260 304.592   2
   8  -5   3 568.367 305.520  11
   8  -4  -5 400.109 270.694   5
   8  -4  -4 1243.08 382.587   5
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   8  -4  -3 657.519 300.549   5
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   8  -4  -2-150.313 245.091  11
   8  -4  -2 529.302 286.845   5
   8  -4  -2 28.4245 178.481  17
   8  -4  -1-271.727 284.639  11
   8  -4  -1-105.313 204.390   2
   8  -4  -1 43.5888 195.602   5
   8  -4  -1-316.240 210.605  17
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   8  -4   0 262.441 217.155   2
   8  -4   0 1046.78 362.414  11
   8  -4   0 898.172 323.572   5
   8  -4   0 167.832 164.806  17
  -8   4  -1 3623.56 724.797  15
   8  -4   1 4983.37 668.795   4
   8  -4   1 4926.43 625.769   2
   8  -4   1 5547.04 698.911  11
   8  -4   1 4500.81 623.945   5
  -8   4  -2 3752.98 714.044  15
   8  -4   2 3443.08 536.305   2
   8  -4   2 3136.82 547.482  11
   8  -4   2 3294.89 540.482   5
  -8   4  -3-233.942 287.461  15
  -8   4  -3 287.131 259.110   7
   8  -4   3-498.073 257.389   2
   8  -4   3 67.1609 181.099  11
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   8  -4   4 200.537 253.243  11
   8  -4   4-306.169 320.618   3
  -8   4  -5 6403.49 836.014   7
   8  -3  -7 3006.65 566.798  18
  -8   3   6 531.295 365.919  15
  -8   3   5 1127.33 439.643  15
  -8   3   5 779.499 322.964   6
   8  -3  -5 980.072 347.572   5
  -8   3   4 3311.28 691.823  15
  -8   3   4 2354.51 535.937  12
   8  -3  -4 3269.37 537.188  11
   8  -3  -4 2543.86 530.814   5
  -8   3   3 4401.80 764.188  15
   8  -3  -3 4869.57 642.900  11
   8  -3  -3 4600.14 657.711   5
  -8   3   2-499.832 353.585  15
   8  -3  -2-91.5046 203.679  11
   8  -3  -2-138.924 240.361   5
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  -8   3   1-13.0023 278.077  15
   8  -3  -1 145.210 194.557  11
   8  -3  -1 343.152 258.431   5
   8  -3  -1 143.256 164.614  17
  -8   3   1 283.771 214.491   9
  -8   3   0 4777.64 790.318  15
   8  -3   0 5100.92 592.746   2
   8  -3   0 4075.65 589.783  11
   8  -3   0 5051.64 656.373   5
   8  -3   0 4014.48 539.390  17
  -8   3   0 5983.92 741.853   9
  -8   3  -1 6178.10 904.665  15
   8  -3   1 6756.06 760.015  11
   8  -3   1 6585.63 793.183   3
   8  -3   1 6898.04 781.528   5
  -8   3  -2 2644.87 616.079  15
  -8   3  -2 3034.98 484.753   7
   8  -3   2 2857.81 522.389  11
   8  -3   2 1909.45 452.601   3
  -8   3  -3 32.3192 296.011  15
  -8   3  -3 30.5125 168.760   7
   8  -3   3-420.959 273.207  11
   8  -3   3 9.96182 252.837   3
  -8   3  -4-42.2463 286.669  15
  -8   3  -4 562.163 281.588   7
   8  -3   4 312.220 275.805  11
   8  -3   4 20.0867 255.456   3
  -8   3  -5 948.235 415.578  15
  -8   3  -5 641.137 268.747   7
   8  -3   5 1552.61 471.698   3
  -8   3  -6 2278.59 577.477  15
  -8   3  -6 1871.17 461.003   7
   8  -2  -7 1656.53 469.376  18
  -8   2   6-545.427 312.788  15
  -8   2   6-32.0704 248.335   6
   8  -2  -6 43.1004 200.473  11
   8  -2  -6 256.071 271.363   5
   8  -2  -6 584.284 298.280  18
  -8   2   5 687.314 364.005  15
  -8   2   5 948.090 384.179  12
  -8   2   5 668.180 330.154   6
   8  -2  -5 1129.65 368.791  11
   8  -2  -5 743.614 317.957   5
   8  -2  -5 726.391 262.846  18
  -8   2   4 794.873 389.183  15
  -8   2   4 1077.09 450.410  12
  -8   2   4 1221.46 368.430   6
   8  -2  -4 998.556 310.055  11
   8  -2  -4 881.081 346.934   5
  -8   2   3 12018.6 1110.63  12
   8  -2  -3 11067.2 1000.25  11
   8  -2  -3 13335.7 1126.43   5
  -8   2   3 11787.4 976.214   9
  -8   2   3 14388.1 1309.79  15
  -8   2   2 3639.31 671.925  15
   8  -2  -2 3728.28 560.239  11
   8  -2  -2 3782.66 607.656   5
  -8   2   2 4083.97 584.981   9
  -8   2   1-24.9906 255.490  15
   8  -2  -1-405.731 288.668  11
   8  -2  -1-124.755 187.871   5
  -8   2   1 149.430 193.928   9
  -8   2   0 574.551 370.170  15
   8  -2   0 633.798 297.584  11
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   8   1   7 3095.95 634.648  13
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   8   2  -6 1406.32 448.771  11
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   8   2   0 387.079 225.707  11
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   8   2   1 3724.89 529.934   3
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   8   2   4 10.7930 222.962  13
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   8   2   5 97.4872 239.437  13
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   8   2   5 106.108 238.104  11
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   8   2   6-223.796 245.782  13
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   8   2   6 5.15948 205.056  11
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   8   2   7 4300.93 716.630  13
   8   2   7 4344.32 730.602   3
   8   2   7 3986.30 652.764  11
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   8   2   8 1256.14 411.620  13
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   8   3  -7-60.4516 230.963  11
   8   3  -7 462.685 366.785   5
   8   3  -7 56.4731 200.581  18
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   8   5   3 7374.86 704.254   1
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   8   5   4 5024.79 699.272   3
   8   5   4 4961.32 658.728  11
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   8   5   5 366.103 246.890  11
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   8   5   7 2828.61 636.173   3
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   8   5   8 134.147 223.686  11
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   8   6  -6 1175.00 395.547   5
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   8   6   2 626.720 234.490   1
   8   6   2 539.965 271.958   3
   8   6   2 448.313 224.247  11
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   8   6   3 1821.03 425.078   3
   8   6   3 1907.58 404.686   1
   8   6   3 1853.75 435.298  11
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   8   6   4 2773.84 489.355  11
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   8   6   4 1980.52 411.774   1
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   8   6   5 428.545 313.048  13
   8   6   5 428.750 297.007   3
   8   6   5-60.8328 191.220   1
   8   6   5 194.785 192.706  11
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   8   6   6 493.378 267.516   1
   8   6   6 27.6504 241.437  13
   8   6   6 367.093 363.625   3
   8   6   6 560.309 242.364  11
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   8   6   7 581.193 312.865   1
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   8   7  -6 444.824 288.163   5
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   8   7  -5 2559.03 513.438   5
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   8   7  -4-122.554 201.055   5
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   8   7  -3 236.720 295.920  11
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   8   7  -2 1698.55 449.425  11
   8   7  -2 964.581 311.035   5
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   8   7  -1 5541.07 729.169  11
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   8   7  -1 4976.27 613.276   5
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   8   7   0 404.122 203.422   1
   8   7   0 244.776 227.231  11
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   8   7   0 69.0387 193.091   5
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   8   7   1 461.044 293.817  11
   8   7   1 93.6629 194.959   1
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   8   7   1 218.747 187.315   5
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   8   7   2 302.574 238.026  11
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   8   7   2 41.6043 177.868   5
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   8   7   2 186.277 183.497   1
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   8   7   3 1363.15 365.952   1
   8   7   3 705.536 280.899  11
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   8   7   4 944.308 348.120   1
   8   7   4 846.938 300.574  11
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   8   7   5 195.246 330.879   3
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   8   7   5 861.698 331.645   1
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  -8  -7  -6 613.498 392.223  15
   8   7   6 59.7522 233.197   1
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   8   8  -3 658.690 365.235  11
   8   8  -2 613.643 307.690  11
   8   8  -1 3592.50 546.307   1
   8   8  -1 2984.84 540.310  11
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   8   8   0 1350.48 384.739   1
   8   8   0 1601.51 418.422  11
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   8   8   1-79.3423 180.237   1
   8   8   1 326.143 231.101  11
  -8  -8  -1-63.0505 246.487  10
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   9   3  -1 953.528 348.093  11
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   9   3   0 618.823 294.227  11
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   9   3   1 683.875 333.285   3
   9   3   1 921.305 325.143  11
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   9   3   2 1045.26 361.990   3
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   9   3   3 1604.10 459.747  13
   9   3   3 597.089 301.667   3
   9   3   3 1984.83 463.885  11
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   9   3   4 439.452 343.978  13
   9   3   4 201.547 308.440   3
   9   3   4 347.196 273.456  11
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   9   3   5 214.874 334.571  13
   9   3   5 638.903 357.372   3
   9   3   5 119.215 195.084  11
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   9   3   6 83.8017 225.528  13
   9   3   6 169.046 293.836   3
   9   3   6-45.6924 248.406  11
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   9   4  -5 1021.90 375.930  18
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   9   4  -4 575.001 332.862  11
   9   4  -4-128.106 244.311   5
   9   4  -4-32.1575 189.447  18
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   9   4  -3 802.275 352.315  11
   9   4  -3 1693.15 443.440   5
   9   4  -3 1241.09 346.634  18
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   9   4  -2 8199.39 936.083  11
   9   4  -2 9285.00 947.328   5
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   9   4  -2 8062.96 807.951  18
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   9   4  -1 1916.10 456.074  11
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   9   4  -1 1355.34 380.795   5
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   9   4   0 105.393 218.704  11
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   9   4   0 204.755 274.317   5
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   9   4   1 422.399 264.235   3
   9   4   1 559.053 311.872  11
  -9  -4  -1 1116.96 393.302  10
   9   4   1 374.546 273.504   5
  -9  -4  -1 390.891 238.012   9
  -9  -4  -2 2034.90 500.460  15
   9   4   2 2083.19 485.636   3
   9   4   2 2508.92 532.748  11
  -9  -4  -2 2475.64 529.248  10
  -9  -4  -2 1679.20 461.191   9
  -9  -4  -3 351.895 327.762  15
   9   4   3 891.416 361.810   3
   9   4   3 744.048 273.403  11
  -9  -4  -3-105.389 232.460  10
  -9  -4  -3 447.181 279.846   9
  -9  -4  -4-79.5372 285.496  15
   9   4   4 128.105 239.968  13
   9   4   4 211.558 312.791   3
   9   4   4-181.159 263.294  11
  -9  -4  -4-323.899 258.511  10
  -9  -4  -4 253.777 241.376   9
  -9  -4  -5-556.403 413.592  15
   9   4   5 2.32747 282.141  13
   9   4   5 97.0467 274.562   3
   9   4   5 562.223 276.582  11
  -9  -4  -5 5.34941 256.760  10
  -9  -4  -5-210.578 251.476   9
  -9  -4  -6 2114.13 592.378  15
   9   4   6 1455.37 493.941   3
   9   4   6 2236.25 553.105  11
  -9  -4  -6 2719.51 585.862   9
  -9  -4  -7 2164.08 566.824  15
  -9  -5   6 2889.55 646.369  15
  -9  -5   6 3070.70 595.255  12
  -9  -5   5 2081.96 517.833  15
  -9  -5   5 2328.00 516.324  12
   9   5  -5 3561.15 624.470  18
  -9  -5   4-249.312 352.289  15
  -9  -5   4 171.332 233.771  12
   9   5  -4-228.129 271.660   5
  -9  -5   4 285.072 255.409   9
   9   5  -4-205.018 257.745  18
  -9  -5   3 498.571 408.261  15
   9   5  -3-49.2061 232.759  11
   9   5  -3-16.6125 235.873   5
  -9  -5   3 110.120 286.240   9
   9   5  -3 11.6912 191.303  18
  -9  -5   2 1874.77 514.852  15
   9   5  -2 3481.33 600.793  11
   9   5  -2 4234.92 640.823   5
  -9  -5   2 3368.06 606.504   9
  -9  -5   1 3034.96 635.172  15
   9   5  -1 4083.47 637.871  11
  -9  -5   1 3647.54 593.907  10
   9   5  -1 3706.20 613.141   5
  -9  -5   1 4246.18 652.991   9
  -9  -5   0 348.507 406.588  15
   9   5   0 915.594 378.125  11
  -9  -5   0 741.547 351.947  10
   9   5   0 59.7965 195.175   5
  -9  -5   0 716.651 372.048   9
  -9  -5  -1 940.646 438.181  15
   9   5   1 529.157 311.426  11
  -9  -5  -1 994.168 332.297  10
   9   5   1 1150.14 365.530   5
  -9  -5  -1 1481.93 410.754   9
  -9  -5  -2 3506.35 681.895  15
   9   5   2 3375.64 557.668   3
   9   5   2 4001.86 641.412  11
  -9  -5  -2 3977.51 676.777  10
   9   5   2 4283.70 652.821   5
  -9  -5  -2 5152.78 738.377   9
  -9  -5  -3 3410.59 672.322  15
   9   5   3 5248.82 723.159   3
   9   5   3 6521.24 778.134  11
  -9  -5  -3 4851.70 775.192  10
  -9  -5  -3 6159.54 818.450   9
  -9  -5  -4 783.908 433.414  15
   9   5   4 1388.00 465.227  13
   9   5   4 918.245 416.455   3
   9   5   4 898.364 353.941  11
  -9  -5  -4 1064.83 406.607  10
  -9  -5  -4 464.000 261.612   9
  -9  -5  -5-677.310 390.207  15
   9   5   5 253.015 288.746   3
  -9  -5  -5-243.190 275.516   9
  -9  -5  -6 1179.77 434.224  15
   9   5   6 1532.54 418.560  11
   9   5   6 1905.04 417.773   1
   9   5   7 3372.34 589.777   1
  -9  -5  -7 1782.95 531.548  15
  -9  -6   6 943.833 390.112  12
   9   6  -4 349.584 226.035   5
   9   6  -4 801.044 308.835  18
  -9  -6   3 14.3384 291.580  15
   9   6  -3 434.407 299.990   5
  -9  -6   2 404.711 361.753  15
   9   6  -2 657.139 334.582  11
   9   6  -2 258.789 254.058   5
  -9  -6   2-1.15665 222.078   9
  -9  -6   1 1915.74 559.874  15
   9   6  -1 2426.05 512.616  11
   9   6  -1 3102.81 533.068   5
  -9  -6   1 2578.85 548.113   9
  -9  -6   0 1130.70 437.015  15
   9   6   0 2075.77 471.872  11
  -9  -6   0 2803.87 539.981  10
   9   6   0 2386.51 503.108   5
  -9  -6   0 3320.64 603.234   9
  -9  -6  -1 524.994 372.781  15
   9   6   1 801.092 325.345  11
  -9  -6  -1 1170.55 396.849  10
   9   6   1 452.821 285.163   5
  -9  -6  -1 391.435 297.560   9
  -9  -6  -2 270.264 310.601  15
   9   6   2 877.807 355.167   3
   9   6   2 260.224 219.622  11
  -9  -6  -2 736.123 360.495  10
   9   6   2 95.8030 211.605   5
  -9  -6  -2 1.11033 241.567   9
  -9  -6  -3 5609.66 889.030  15
   9   6   3 5818.51 769.777   3
   9   6   3 6065.42 770.438  11
  -9  -6  -3 5388.69 840.642  10
  -9  -6  -3 6151.73 830.665   9
  -9  -6  -4 3389.52 719.262  15
   9   6   4 2559.78 570.393   3
   9   6   4 3109.77 587.573  11
  -9  -6  -4 1508.06 510.968  10
  -9  -6  -4 3720.24 642.538   9
   9   6   5 218.078 224.383   1
  -9  -6  -5-5.45204 326.269  15
   9   6   5-332.647 305.195   3
   9   6   5-170.631 271.071  11
   9   6   6 284.800 221.502   1
   9   6   6 483.141 299.719  11
   9   7  -4 261.201 274.949   5
   9   7  -3-58.5407 241.532   5
   9   7  -2 1263.60 391.569   5
   9   7  -1 2949.00 557.229  11
   9   7  -1 1705.04 457.347   5
  -9  -7   0 990.851 375.830  10
   9   7   0 1864.27 434.839   5
   9   7   1-193.842 258.518  11
  -9  -7  -1 636.570 341.583  10
   9   7   1 259.240 201.481   5
   9   7   2 431.761 252.761  11
  -9  -7  -2-313.062 385.710  10
   9   7   2 45.2822 206.396   5
   9   7   3 2075.92 457.988  11
  -9  -7  -3 1505.13 474.266  10
   9   7   3 2101.22 489.423   5
   9   7   4 3481.35 591.120  11
   9   7   5 363.656 269.904   1
   9   8   0 888.975 322.660  11
   9   8   1 869.537 354.603  11
  -9  -8  -1-439.195 329.509  10
   9   8   2-129.963 265.704  11
 -10   1   2 435.651 274.967   9
 -10   1   1 604.077 273.271   9
 -10   0   3 4940.42 700.310   9
 -10   0   2 892.574 359.317   9
 -10   0   1 126.679 280.849   9
 -10   0   0 1960.10 482.370   9
  10   0   3 328.022 290.723   3
  10   0   4-951.542 371.052  13
  10   0   4 203.358 347.540   3
  10   0   5 2391.47 545.078  13
 -10  -1   4 309.379 233.766   9
 -10  -1   3 6429.09 827.208  12
 -10  -1   3 5292.77 761.599   9
 -10  -1   2 1481.01 393.255  12
 -10  -1   2 1925.17 470.924   9
 -10  -1   1 101.777 215.520   9
 -10  -1   0 1048.04 372.991   9
  10   1   1 3056.72 557.511  13
 -10  -1  -1 2583.69 608.585  10
 -10  -1  -1 2642.93 558.412   9
  10   1   2 3113.14 565.210  13
 -10  -1  -2 2861.31 615.924  10
  10   1   3-266.272 254.507  13
  10   1   3-938.727 393.443   3
  10   1   4-35.8404 248.376  13
  10   1   4-67.5940 301.626   3
 -10  -2   4-635.904 328.574  12
 -10  -2   4-266.577 265.431   9
 -10  -2   3 2498.66 481.411  12
 -10  -2   3 2171.82 506.476   9
 -10  -2   2 1057.21 347.893  12
 -10  -2   2 1619.88 428.811   9
 -10  -2   1-291.199 244.068  12
 -10  -2   1-345.314 283.035  10
 -10  -2   1 349.518 253.000   9
 -10  -2   0-224.641 242.521  10
 -10  -2   0-70.5608 221.335   9
 -10  -2  -1 2125.79 526.738  10
 -10  -2  -1 3517.35 637.655   9
  10   2   2 4405.19 686.152  13
 -10  -2  -2 5208.29 788.407  10
  10   2   3 889.893 336.596  13
  10   2   3 513.465 358.533   3
  10   2   4 633.089 358.193  13
  10   2   4-26.5613 285.528   3
  10   3  -5-92.3576 194.803  18
 -10  -3   4 340.592 321.504  12
 -10  -3   3 453.818 259.165  12
 -10  -3   2 2239.89 507.835   9
 -10  -3   1 749.053 297.109  10
 -10  -3   1 938.287 379.665   9
 -10  -3   0 5.64008 312.031  10
 -10  -3   0-49.0159 262.032   9
 -10  -3  -1 377.986 277.140  10
 -10  -3  -2 6119.46 876.508  10
  10   3   3 3075.86 586.239  13
  10   3   3 3284.81 590.978   3
  10   3   4 537.054 395.382   3
  10   4  -4 330.035 220.133  18
 -10  -4   0-76.1983 267.340  10
 -10  -4  -1 115.804 229.072  10
 -10  -4  -2 773.413 397.342  10
  10   4   3 594.381 380.356   3
  10   4   4 236.846 246.855   3
 -10  -5   0 259.085 232.130  10
 -10  -5  -1 61.0309 242.305  10
 -10  -5  -2 1737.68 524.592  10
  10   5   4 73.0833 284.056   3
 -10  -6  -1 37.1658 240.067  10
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              12371
_shelx_res_file
;
TITL Daniel in P-1
    shelx.res
    created by SHELXL-2019/3 at 09:31:21 on 16-Sep-2024
CELL 0.71073   7.931189   8.566401  10.148341  88.9931  88.0101  77.0627
ZERR    1.00   0.0005   0.0006   0.0007   0.006   0.006   0.006
LATT   1
SFAC  C    H    P    CL   SE   PD
UNIT  20   46   2    2    2    1
FMAP   2
PLAN   10
TEMP -173
SIZE 0.2 0.1 0.005
ACTA  56
BOND $H
CONF 2.5
SHEL 999 0.75
L.S.   8
REM Instructions for potential hydrogen bonds
HTAB C2 Cl1
HTAB C31 Cl1
HTAB C21 Se1
HTAB C11 Se1
HTAB C12 Se1
WGHT    0.030700    0.479200
FVAR       2.00309
PD1   6    0.000000    0.500000    0.000000    10.50000    0.00951    0.01177 =
         0.01582    0.00080   -0.00103    0.00070
SE1   5    0.070122    0.442623    0.229775    11.00000    0.01435    0.01678 =
         0.01647   -0.00058   -0.00110    0.00561
P1    3    0.290686    0.244835    0.269113    11.00000    0.00958    0.01176 =
         0.01429    0.00025   -0.00112    0.00027
CL1   4    0.177592    0.275405   -0.093065    11.00000    0.01771    0.01526 =
         0.02022   -0.00090   -0.00107    0.00420
C1    1    0.280517    0.227174    0.451044    11.00000    0.01544    0.01487 =
         0.01296   -0.00217    0.00036   -0.00147
AFIX  13
H1    2    0.385348    0.145781    0.477693    11.00000   -1.20000
AFIX   0
C11   1    0.285595    0.384142    0.518781    11.00000    0.01923    0.02331 =
         0.01692   -0.00293    0.00089   -0.00190
AFIX 137
H11A  2    0.180031    0.464600    0.500005    11.00000   -1.50000
H11B  2    0.386789    0.422371    0.485510    11.00000   -1.50000
H11C  2    0.293216    0.365997    0.614217    11.00000   -1.50000
AFIX   0
C12   1    0.121740    0.168053    0.502373    11.00000    0.02113    0.02222 =
         0.01679    0.00041    0.00160   -0.00483
AFIX 137
H12A  2    0.120148    0.164458    0.598972    11.00000   -1.50000
H12B  2    0.127039    0.060539    0.468581    11.00000   -1.50000
H12C  2    0.016410    0.241323    0.472417    11.00000   -1.50000
AFIX   0
C2    1    0.278931    0.051880    0.197057    11.00000    0.01504    0.01487 =
         0.01748   -0.00029    0.00145    0.00081
AFIX  13
H2    2    0.327920    0.052510    0.104964    11.00000   -1.20000
AFIX   0
C21   1    0.093039    0.028534    0.185131    11.00000    0.02190    0.02398 =
         0.02293   -0.00141   -0.00152   -0.00874
AFIX 137
H21A  2    0.096198   -0.072961    0.140989    11.00000   -1.50000
H21B  2    0.025579    0.117118    0.133495    11.00000   -1.50000
H21C  2    0.039096    0.026597    0.273322    11.00000   -1.50000
AFIX   0
C22   1    0.394063   -0.090568    0.267934    11.00000    0.02590    0.01182 =
         0.02930   -0.00154   -0.00015   -0.00012
AFIX 137
H22A  2    0.351376   -0.096425    0.359266    11.00000   -1.50000
H22B  2    0.513302   -0.076338    0.267243    11.00000   -1.50000
H22C  2    0.391017   -0.189887    0.222544    11.00000   -1.50000
AFIX   0
C3    1    0.508785    0.286479    0.219673    11.00000    0.01104    0.02230 =
         0.01412   -0.00008    0.00161   -0.00446
C31   1    0.574889    0.207968    0.087459    11.00000    0.01785    0.02731 =
         0.01926   -0.00188    0.00316   -0.00642
AFIX 137
H31A  2    0.486334    0.241179    0.021383    11.00000   -1.50000
H31B  2    0.599828    0.091189    0.097984    11.00000   -1.50000
H31C  2    0.680742    0.241374    0.058531    11.00000   -1.50000
AFIX   0
C32   1    0.644719    0.222054    0.323279    11.00000    0.01171    0.02978 =
         0.02496    0.00106   -0.00019   -0.00535
AFIX 137
H32A  2    0.756830    0.242050    0.293247    11.00000   -1.50000
H32B  2    0.654933    0.106606    0.335441    11.00000   -1.50000
H32C  2    0.609030    0.276447    0.407183    11.00000   -1.50000
AFIX   0
C33   1    0.489009    0.467834    0.203752    11.00000    0.02382    0.02017 =
         0.02629    0.00179    0.00103   -0.00876
AFIX 137
H33A  2    0.442647    0.520661    0.286371    11.00000   -1.50000
H33B  2    0.409494    0.507633    0.132710    11.00000   -1.50000
H33C  2    0.602237    0.491191    0.181993    11.00000   -1.50000
AFIX   0
HKLF 4
REM  Daniel in P-1
REM wR2 = 0.0780, GooF = S = 1.037, Restrained GooF = 1.037 for all data
REM R1 = 0.0364 for 2604 Fo > 4sig(Fo) and 0.0557 for all 3275 data
REM 131 parameters refined using 0 restraints
END
WGHT      0.0307      0.4791
REM Highest difference peak  0.926,  deepest hole -0.977,  1-sigma level  0.136
Q1    1   0.0620  0.4800  0.3169  11.00000  0.05    0.93
Q2    1   0.1116  0.5317  0.2288  11.00000  0.05    0.76
Q3    1   0.1569  0.4981  0.2347  11.00000  0.05    0.76
Q4    1   0.0874  0.5626  0.0013  11.00000  0.05    0.75
Q5    1   0.0580  0.3803  0.1543  11.00000  0.05    0.68
Q6    1   0.2803  0.2488  0.3567  11.00000  0.05    0.64
Q7    1   0.0069  0.5746  0.0723  11.00000  0.05    0.64
Q8    1   0.0288  0.3448  0.2192  11.00000  0.05    0.63
Q9    1   0.0000  0.5000  0.5000  10.50000  0.05    0.61
Q10   1   0.0464  0.4655  0.1549  11.00000  0.05    0.56
;
_shelx_res_checksum              31774
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.000000 0.500000 0.000000 0.01285(10) Uani d 1 . .
Se Se1 0.07012(4) 0.44262(4) 0.22978(4) 0.01727(11) Uani d 1 . .
P P1 0.29069(11) 0.24483(11) 0.26911(9) 0.01228(19) Uani d 1 . .
Cl Cl1 0.17759(11) 0.27541(10) -0.09307(9) 0.0190(2) Uani d 1 . .
C C1 0.2805(4) 0.2272(4) 0.4510(3) 0.0147(7) Uani d 1 . .
H H1 0.385348 0.145781 0.477693 0.018 Uiso calc 1 . .
C C11 0.2856(5) 0.3841(4) 0.5188(4) 0.0203(8) Uani d 1 . .
H H11A 0.180031 0.464600 0.500005 0.030 Uiso calc 1 . .
H H11B 0.386789 0.422371 0.485510 0.030 Uiso calc 1 . .
H H11C 0.293216 0.365997 0.614217 0.030 Uiso calc 1 . .
C C12 0.1217(5) 0.1681(5) 0.5024(4) 0.0201(8) Uani d 1 . .
H H12A 0.120148 0.164458 0.598972 0.030 Uiso calc 1 . .
H H12B 0.127039 0.060539 0.468581 0.030 Uiso calc 1 . .
H H12C 0.016410 0.241323 0.472417 0.030 Uiso calc 1 . .
C C2 0.2789(4) 0.0519(4) 0.1971(4) 0.0165(7) Uani d 1 . .
H H2 0.327920 0.052510 0.104964 0.020 Uiso calc 1 . .
C C21 0.0930(5) 0.0285(5) 0.1851(4) 0.0223(8) Uani d 1 . .
H H21A 0.096198 -0.072961 0.140989 0.034 Uiso calc 1 . .
H H21B 0.025579 0.117118 0.133495 0.034 Uiso calc 1 . .
H H21C 0.039096 0.026597 0.273322 0.034 Uiso calc 1 . .
C C22 0.3941(5) -0.0906(4) 0.2679(4) 0.0230(9) Uani d 1 . .
H H22A 0.351376 -0.096425 0.359266 0.034 Uiso calc 1 . .
H H22B 0.513302 -0.076338 0.267243 0.034 Uiso calc 1 . .
H H22C 0.391017 -0.189887 0.222544 0.034 Uiso calc 1 . .
C C3 0.5088(4) 0.2865(4) 0.2197(3) 0.0158(7) Uani d 1 . .
C C31 0.5749(5) 0.2080(5) 0.0875(4) 0.0213(8) Uani d 1 . .
H H31A 0.486334 0.241179 0.021383 0.032 Uiso calc 1 . .
H H31B 0.599828 0.091189 0.097984 0.032 Uiso calc 1 . .
H H31C 0.680742 0.241374 0.058531 0.032 Uiso calc 1 . .
C C32 0.6447(4) 0.2221(5) 0.3233(4) 0.0221(8) Uani d 1 . .
H H32A 0.756830 0.242050 0.293247 0.033 Uiso calc 1 . .
H H32B 0.654933 0.106606 0.335441 0.033 Uiso calc 1 . .
H H32C 0.609030 0.276447 0.407183 0.033 Uiso calc 1 . .
C C33 0.4890(5) 0.4678(4) 0.2038(4) 0.0229(8) Uani d 1 . .
H H33A 0.442647 0.520661 0.286371 0.034 Uiso calc 1 . .
H H33B 0.409494 0.507633 0.132710 0.034 Uiso calc 1 . .
H H33C 0.602237 0.491191 0.181993 0.034 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
Pd1 0.00951(19) 0.0118(2) 0.0158(2) 0.00070(14) -0.00103(14) 0.00080(15)
Se1 0.01435(19) 0.0168(2) 0.0165(2) 0.00561(14) -0.00110(14) -0.00058(15)
P1 0.0096(4) 0.0118(4) 0.0143(4) 0.0003(3) -0.0011(3) 0.0002(3)
Cl1 0.0177(4) 0.0153(4) 0.0202(5) 0.0042(3) -0.0011(3) -0.0009(3)
C1 0.0154(17) 0.0149(18) 0.0130(17) -0.0015(14) 0.0004(14) -0.0022(14)
C11 0.0192(19) 0.023(2) 0.0169(19) -0.0019(16) 0.0009(15) -0.0029(15)
C12 0.0211(19) 0.022(2) 0.0168(19) -0.0048(16) 0.0016(15) 0.0004(15)
C2 0.0150(17) 0.0149(18) 0.0175(19) 0.0008(14) 0.0014(14) -0.0003(14)
C21 0.022(2) 0.024(2) 0.023(2) -0.0087(16) -0.0015(16) -0.0014(16)
C22 0.026(2) 0.0118(18) 0.029(2) -0.0001(15) -0.0001(17) -0.0015(16)
C3 0.0110(17) 0.0223(19) 0.0141(18) -0.0045(14) 0.0016(13) -0.0001(14)
C31 0.0179(19) 0.027(2) 0.019(2) -0.0064(16) 0.0032(15) -0.0019(16)
C32 0.0117(17) 0.030(2) 0.025(2) -0.0054(16) -0.0002(15) 0.0011(17)
C33 0.024(2) 0.020(2) 0.026(2) -0.0088(16) 0.0010(16) 0.0018(16)
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
Cl1 Pd1 Cl1 2_565 . 180.0 ?
Cl1 Pd1 Se1 2_565 2_565 98.63(2) ?
Cl1 Pd1 Se1 . 2_565 81.37(2) y
Cl1 Pd1 Se1 2_565 . 81.37(2) ?
Cl1 Pd1 Se1 . . 98.63(2) y
Se1 Pd1 Se1 2_565 . 180.0 y
P1 Se1 Pd1 . . 116.92(3) y
C2 P1 C1 . . 109.10(16) ?
C2 P1 C3 . . 107.77(16) ?
C1 P1 C3 . . 107.62(16) ?
C2 P1 Se1 . . 114.92(11) y
C1 P1 Se1 . . 102.53(11) y
C3 P1 Se1 . . 114.48(12) y
C11 C1 C12 . . 109.5(3) ?
C11 C1 P1 . . 112.4(2) ?
C12 C1 P1 . . 112.7(2) ?
C11 C1 H1 . . 107.3 ?
C12 C1 H1 . . 107.3 ?
P1 C1 H1 . . 107.3 ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C1 C12 H12A . . 109.5 ?
C1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C22 C2 C21 . . 111.5(3) ?
C22 C2 P1 . . 112.1(3) ?
C21 C2 P1 . . 113.9(2) ?
C22 C2 H2 . . 106.2 ?
C21 C2 H2 . . 106.2 ?
P1 C2 H2 . . 106.2 ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C2 C22 H22A . . 109.5 ?
C2 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C2 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C33 C3 C31 . . 108.2(3) ?
C33 C3 C32 . . 109.4(3) ?
C31 C3 C32 . . 108.1(3) ?
C33 C3 P1 . . 108.7(2) ?
C31 C3 P1 . . 110.8(2) ?
C32 C3 P1 . . 111.5(2) ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C3 C32 H32A . . 109.5 ?
C3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C3 C33 H33A . . 109.5 ?
C3 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C3 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 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
Pd1 Cl1 2_565 2.3099(8) ?
Pd1 Cl1 . 2.3099(8) y
Pd1 Se1 2_565 2.4322(4) ?
Pd1 Se1 . 2.4322(4) y
Se1 P1 . 2.1881(9) y
P1 C2 . 1.842(4) ?
P1 C1 . 1.850(3) ?
P1 C3 . 1.892(3) ?
C1 C11 . 1.530(5) ?
C1 C12 . 1.531(5) ?
C1 H1 . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C2 C22 . 1.535(5) ?
C2 C21 . 1.541(5) ?
C2 H2 . 1.0000 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C3 C33 . 1.532(5) ?
C3 C31 . 1.534(5) ?
C3 C32 . 1.538(5) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 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
C2 H2 Cl1 . 1.00 2.85 3.501(4) 123.4 yes
C31 H31A Cl1 . 0.98 2.70 3.629(4) 158.1 yes
C21 H21B Se1 . 0.98 3.07 3.547(4) 111.5 yes
C11 H11A Se1 . 0.98 2.93 3.419(4) 112.0 yes
C12 H12C Se1 . 0.98 3.05 3.574(4) 114.5 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
Cl1 Pd1 Se1 P1 2_565 . . . -169.36(4) ?
Cl1 Pd1 Se1 P1 . . . . 10.64(4) ?
Pd1 Se1 P1 C2 . . . . -55.00(14) ?
Pd1 Se1 P1 C1 . . . . -173.22(11) ?
Pd1 Se1 P1 C3 . . . . 70.55(13) ?
C2 P1 C1 C11 . . . . -178.8(2) ?
C3 P1 C1 C11 . . . . 64.6(3) ?
Se1 P1 C1 C11 . . . . -56.5(3) ?
C2 P1 C1 C12 . . . . -54.5(3) ?
C3 P1 C1 C12 . . . . -171.2(2) ?
Se1 P1 C1 C12 . . . . 67.8(2) ?
C1 P1 C2 C22 . . . . -43.8(3) ?
C3 P1 C2 C22 . . . . 72.8(3) ?
Se1 P1 C2 C22 . . . . -158.3(2) ?
C1 P1 C2 C21 . . . . 84.0(3) ?
C3 P1 C2 C21 . . . . -159.4(3) ?
Se1 P1 C2 C21 . . . . -30.5(3) ?
C2 P1 C3 C33 . . . . 147.4(3) ?
C1 P1 C3 C33 . . . . -95.1(3) ?
Se1 P1 C3 C33 . . . . 18.2(3) ?
C2 P1 C3 C31 . . . . 28.6(3) ?
C1 P1 C3 C31 . . . . 146.1(3) ?
Se1 P1 C3 C31 . . . . -100.6(2) ?
C2 P1 C3 C32 . . . . -91.9(3) ?
C1 P1 C3 C32 . . . . 25.7(3) ?
Se1 P1 C3 C32 . . . . 138.9(2) ?