#------------------------------------------------------------------------------
#$Date: 2023-11-17 04:03:30 +0100 (Fri, 17 Nov 2023) $
#$Revision: 287668 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022947.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_2022947
loop_
_publ_author_name
'D\"oring, Cindy'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structures of the isotypic complexes bis(morpholine)gold(I)
 chloride and bis(morpholine)gold(I) bromide
;
_journal_coeditor_code           YZ2043
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023009702
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Au (C4 H9 N O)2] Br'
_chemical_formula_moiety         'C8 H18 Au N2 O2 +, Br -'
_chemical_formula_sum            'C8 H18 Au Br N2 O2'
_chemical_formula_weight         451.12
_chemical_name_systematic
;
Bis(morpholine-\k<i>N</i>)gold(I) bromide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 114.595(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8719(6)
_cell_length_b                   6.07840(17)
_cell_length_c                   11.4050(4)
_cell_measurement_reflns_used    8239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4630
_cell_measurement_theta_min      3.5400
_cell_volume                     1189.58(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.41.112a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro,
Version 1.171.36.28 (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.41.112a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22827
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.645
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0151
_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^)+(0.0064P)^2^+1.5290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0256
_reflns_number_gt                1601
_reflns_number_total             1739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2043sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1189.57(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022947
_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   0.366
_shelx_estimated_absorpt_t_max   0.507
_shelx_hkl_file
;
   0   0  -2 52145.0 1047.93   1
   0   0   2 53823.1 1046.30   1
   0   0  -2 56167.4 1152.47  21
   0   0   2 56322.7 1145.90  21
   0   0   2 55187.9 1169.07  20
   0   0  -2 55259.6 1164.74  20
   0   0   2 54491.7 1107.58  18
   0   0  -2 54451.6 1117.53  18
   0   0  -2 54903.0 1117.45   6
   0   0  -2 52554.6 1187.48   7
   0   0   2 53880.9 1106.62   6
   0   0  -2 56730.2 1163.32  12
   0   0   2 55709.4 1167.20  12
   0   0   2 53808.7 1172.75  11
   0   0  -2 55452.5 1186.88  11
   0   0  -2 55167.0 1168.28   5
   0   0   2 53435.8 1183.23   3
   0   0   2 55450.5 1174.17   5
   0   0  -2 54742.5 1190.07   3
   0   0   3-4.03014 51.8374   5
   0   0  -3-17.6993 77.6503   5
   0   0   3 16.0424 42.4248   4
   0   0   3 34.3801 50.1862   1
   0   0   3-2.46577 94.9009   3
   0   0  -3-31.0237 56.5550   3
   0   0  -3 127.951 46.7489   1
   0   0  -3-27.5014 54.2456  21
   0   0  -3-9.41239 89.0379  20
   0   0   3 59.1031 76.9014  20
   0   0   3 31.9766 66.7121  21
   0   0   3 83.5538 69.2007  18
   0   0  -3 83.0977 63.7523  18
   0   0   3-0.31918 61.1876   6
   0   0  -3-8.29711 56.2434   6
   0   0  -3 0.74968 84.8592   7
   0   0   3 98.1051 83.1513  16
   0   0   3 34.6448 55.9339  12
   0   0  -3-49.3197 87.3097  12
   0   0  -3-13.2288 57.1858  11
   0   0   3 38.8907 88.2209  11
   0   0   4 71761.3 1406.65   1
   0   0  -4 67930.1 1409.98   1
   0   0  -4 71204.2 1642.06  20
   0   0  -4 70810.2 1552.81  18
   0   0   4 69431.6 1527.43  18
   0   0   4 71326.0 1570.02  16
   0   0  -4 69553.9 1547.93   6
   0   0   4 69982.9 1531.13   6
   0   0   4 70394.3 1662.90  11
   0   0  -4 68189.2 1620.14  12
   0   0   4 72521.5 1423.30   4
   0   0  -4 69257.8 1641.41   5
   0   0   4 66995.2 1665.56   3
   0   0   5 9.74277 53.1795   4
   0   0  -5 94.7655 101.093   5
   0   0  -5-18.6504 42.0688   1
   0   0   5-11.0450 141.809   3
   0   0   5 1.94614 48.9680   1
   0   0  -5-2.79197 107.364  20
   0   0   5-41.6887 83.0923  18
   0   0   5 114.935 84.9909   6
   0   0   5 165.865 111.986  16
   0   0  -5-2.76554 109.282  12
   0   0   5 71.8661 119.059  11
   0   0   6 7628.28 300.772   1
   0   0  -6 6927.45 293.311   1
   0   0  -6 6469.11 443.200  20
   0   0   6 6806.96 379.306  18
   0   0   6 7354.53 419.486  16
   0   0   6 6892.44 382.362   6
   0   0   6 7318.73 477.599  11
   0   0  -6 6624.89 446.154  12
   0   0  -6 7209.39 464.149   5
   0   0   6 6594.60 478.152   3
   0   0   6 7162.60 307.950   4
   0   0   7 45.1691 55.1468   4
   0   0  -7-41.6169 117.825   5
   0   0   7 8.42518 141.450   3
   0   0  -7 71.4585 51.6479   1
   0   0  -7 67.3210 137.587  20
   0   0   7-44.3940 86.7510  18
   0   0   7 14.7875 83.8723   6
   0   0   7-7.05816 97.1583  16
   0   0  -7-162.166 140.639  12
   0   0   7 157.871 156.669  11
   0   0  -8 38591.0 967.776   1
   0   0  -8 40436.3 1391.47  20
   0   0   8 40751.2 1281.37  16
   0   0   8 42494.3 1250.25  18
   0   0   8 40920.8 1233.17   6
   0   0  -8 41181.3 1406.19  12
   0   0   8 38741.6 1428.22  11
   0   0   8 38699.6 1464.83   3
   0   0  -8 40696.0 1416.14   5
   0   0   8 40823.0 1027.57   4
   0   0  -9 83.9436 148.143   5
   0   0   9 51.5991 63.6341   4
   0   0   9 146.698 192.029   3
   0   0  -9-16.7074 126.318  20
   0   0   9-21.7658 107.546  18
   0   0   9 201.988 131.008   6
   0   0   9 57.4811 129.367  16
   0   0  -9 26.2063 180.462  12
   0   0  -9-5.78958 152.011  10
   0   0   9 246.506 181.313  11
   0   0 -10 7170.99 609.380   5
   0   0  10 6133.04 609.749   3
   0   0 -10 6610.73 579.897  20
   0   0  10 6324.49 498.116  16
   0   0 -10 6002.97 564.746  12
   0   0  10 6068.14 585.795  11
   0   0 -10 5902.98 575.013  10
   0   0 -10 5884.78 518.388   8
   0   0 -11 122.511 177.199   5
   0   0  11-29.9626 200.778   3
   0   0 -11 144.634 175.255  20
   0   0 -11-23.6908 125.199   8
   0   0  11-30.3564 134.488  16
   0   0 -11 237.581 191.338  12
   0   0 -11 30.2005 182.590  10
   0   0  11 137.027 162.568  11
   0   0  12 21800.9 1317.85   3
   0   0 -12 19161.8 1162.02   5
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   0   0 -12 19648.1 1151.59  20
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   0   0  12 20052.6 1221.91  11
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   0   0 -12 21901.6 1123.40   8
   0   0 -13 0.61720 195.890   5
   0   0  13 306.221 267.449   3
   0   0 -13 405.317 261.642  20
   0   0  13 5.33880 195.175  11
   0   0 -13 49.1588 173.866  10
   0   0 -13 62.0746 218.555  12
   0   0 -14 694.371 270.295  20
   0   0 -14 840.729 311.701  12
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   0   0 -14 964.625 318.920  10
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   0  -2   0 70364.5 1621.01  17
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   0  -2   0 74268.6 1626.18   1
   0   2   0 69776.9 1645.51   2
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   0   2   1 8575.67 371.299   1
   0   2   1 7981.50 410.701   2
   0   2  -1 7844.37 229.781  19
   0  -2  -1 8063.11 285.517  19
   0  -2   1 7314.56 382.544  21
   0   2  -1 7234.16 366.040  17
   0  -2   1 7854.73 389.880  17
   0   2   1 7171.00 380.643  17
   0   2   1 8024.63 358.079   7
   0   2   1 7612.45 307.704   8
   0   2   1 8045.58 386.374  15
   0   2  -1 7826.32 399.042  15
   0  -2   1 7122.18 428.074   9
   0  -2  -1 7527.26 408.112   9
   0   2  -1 7352.59 400.967  10
   0  -2  -1 7457.41 311.701   5
   0  -2  -2 29605.4 811.540   5
   0   2   2 29842.2 819.017   5
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   0   2  -2 28309.7 919.079   2
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   0   2   2 29333.7 906.382  17
   0   2   2 27019.6 687.491   8
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   0  -2  -3 3136.10 161.520   4
   0  -2   3 3364.60 286.451   1
   0   2   3 3385.34 202.006   1
   0   2  -3 2970.91 291.492   2
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   0   2   3 3000.36 280.028  17
   0   2   3 2700.99 246.383  18
   0   2  -3 3299.85 282.377  17
   0  -2  -3 3195.67 157.129   8
   0   2   3 3207.89 253.378   7
   0   2  -3 3213.27 275.408  15
   0   2   3 3452.71 243.552  15
   0  -2  -3 2937.00 276.490  12
   0   2   3 3087.23 158.017   8
   0   2  -3 2841.05 271.229  10
   0   2   3 3152.26 287.795  11
   0   2  -4 38948.9 1053.37   5
   0  -2   4 38019.8 1287.30   3
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   0   2   4 42772.3 938.004   1
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   0  -2  -5 5147.93 391.033   5
   0   2  -5 5396.13 347.478   5
   0  -2   5 5142.99 458.890   3
   0   2   5 5440.08 214.564   1
   0  -2   5 5711.85 389.894   1
   0  -2   5 4679.38 326.602  21
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   0  -2   5 5500.64 420.393  16
   0   2   5 5200.75 368.126   6
   0   2   5 5618.01 389.698   7
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   0  -2  -5 5539.52 411.375  12
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   0   2  -5 4679.17 394.109  10
   0  -2  -6 15883.1 760.593   5
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   0  -2   6 16166.3 679.643  21
   0   2   6 15219.8 691.438  18
   0  -2   6 15699.0 778.946  16
   0   2   6 15643.0 699.310   6
   0   2   6 17060.4 754.939   7
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   0   2  -6 15700.5 735.520  12
   0   2   6 15926.0 792.665  11
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   0   2  -6 18521.5 834.929  10
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   0  -2   7 7155.01 588.713   3
   0  -2   7 7210.70 470.794   4
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   0  -2   7 7173.97 463.523   1
   0   2   7 7022.15 552.938   3
   0  -2   7 7674.55 478.124  21
   0   2   7 6544.70 457.823  18
   0  -2   7 7588.45 553.567  16
   0   2   7 6582.96 457.472   6
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   0   2   7 7050.66 321.413  16
   0   2   7 7366.85 363.765  15
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   0   2  -7 6302.60 488.845  12
   0   2   7 7043.37 552.683  11
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   0  -2  -7 6946.30 347.183   8
   0  -2   8 24464.7 1196.57   3
   0  -2  -8 23322.6 1078.17   5
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   0  -2   8 23462.4 940.762   4
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   0   2   8 24749.8 753.721  16
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   0   2  -8 24516.8 1062.41  12
   0   2   8 24842.2 1134.05  11
   0  -2  -8 22334.8 1067.78  12
   0   2  -8 23736.4 1095.96  10
   0  -2  -8 24777.8 793.872   8
   0   2  -9 989.824 226.636   5
   0  -2   9 894.624 203.883   4
   0  -2  -9 1318.98 283.318   5
   0   2   9 1465.63 298.272   3
   0  -2   9 1265.56 299.383   3
   0  -2   9 1175.91 241.669  21
   0   2  -9 1183.78 288.029  20
   0   2   9 1381.73 241.523  18
   0   2   9 1402.64 240.993   6
   0  -2   9 1061.55 265.863  16
   0   2  -9 1215.95 269.196  12
   0  -2  -9 1354.30 289.765  12
   0   2  -9 1371.50 294.415  10
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   0   2 -10 10863.5 736.641   5
   0  -2 -10 12096.5 832.589   5
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   0  -2  10 11498.1 888.542   3
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   0   2 -10 10510.1 783.138  20
   0  -2  10 10540.6 750.708  16
   0   2  10 10753.1 672.976  18
   0   2  10 9709.98 640.985   6
   0  -2 -10 11563.3 817.834  12
   0   2 -10 10611.0 758.954  12
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   1   1   6 59052.0 1199.88  15
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   1   1   7 1832.89 276.175   3
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   1   1   7 1194.12 200.682   6
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   1   1   7 2063.08 124.886  15
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   1   1   7 2553.69 349.993  11
   1  -1   7 1726.12 284.527  11
   1  -1   8 11114.4 765.124   3
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   2   6   8 3429.95 534.449  11
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   2   8   4 6221.50 740.547  15
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   2   8   5 1242.86 357.353  15
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   3   1 -15 225.383 253.519  10
   3  -1 -15 439.298 276.160  10
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   3   1 -14 12490.6 993.911   5
   3  -1 -14 13272.9 1026.85   5
   3   1 -14 11420.5 964.174  20
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   3   1 -14 10962.3 947.604  12
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   3  -1 -14 10534.7 927.145  12
   3  -1 -14 11079.2 924.640  10
   3   1 -14 10418.7 895.676   8
   3   1 -14 11123.2 928.197  10
   3  -1 -13 645.701 276.455   5
   3   1 -13 542.910 274.315   5
   3   1 -13 204.529 188.526  20
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   3   1 -13 186.247 208.346   8
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   3  -1 -13 511.769 223.405  12
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   3   1 -13 261.611 221.762  12
   3  -1 -13 728.386 272.717  10
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   3   1 -13 651.109 277.793  10
   3   1 -12 4231.42 519.866   5
   3  -1 -12 4280.77 538.740   5
   3  -1 -12 4450.31 549.991  20
   3   1 -12 4123.83 538.013  20
   3   1 -12 2881.19 447.216   8
   3  -1 -12 3656.31 423.106   8
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   3  -1 -12 3691.92 494.194  12
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   3   1 -12 3578.95 484.745  12
   3   1 -12 3503.06 473.964  10
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   3   1 -11 17.3981 193.559   5
   3  -1 -11 258.668 179.765   5
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   3   1 -11-25.7388 182.096  20
   3  -1 -11 233.417 169.261  20
   3  -1 -11 136.650 135.969   8
   3   1 -11 260.621 193.905   8
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   3   1 -11 524.682 232.635  12
   3  -1 -11 294.652 195.468  12
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   3   1 -11 555.486 213.031  10
   3  -1 -10 30678.1 1311.58   5
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   3   1 -10 30443.1 1277.57   5
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   3  -1 -10 31081.2 1336.57  20
   3   1 -10 29877.4 1335.71  20
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   3   1 -10 28991.3 1282.46  12
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   3  -1 -10 29003.9 1276.68  12
   3  -1 -10 28539.2 1140.22   8
   3   1 -10 28979.2 1289.73   8
   3   1 -10 30322.6 1266.24  10
   3   1  -9 1241.93 268.179   5
   3  -1  -9 486.668 203.474   5
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   3   1  -9 709.871 230.352  20
   3  -1  -9 789.359 253.677  20
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   3  -1  -9 977.636 214.252   8
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   3   1  -9 1085.92 260.705  12
   3  -1  -9 347.473 196.901  12
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   3   1  -9 947.693 221.854  10
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   3  -1  -8 15330.4 776.513   5
   3   1  -8 14849.3 755.018   5
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  -3   1   8 13246.0 479.076   1
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   3   1  -8 13487.3 773.195  20
   3  -1  -8 14438.5 769.957  20
  -3   1   8 13638.1 558.390  18
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   3   1  -8 12804.0 724.500  12
   3  -1  -8 13319.5 734.543  12
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   3  -1  -8 14126.5 669.777   8
   3   1  -8 13713.9 711.605  10
   3   1  -7 2412.50 289.983   5
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   3  -1  -7 1766.97 268.040   5
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  -3   1   7 2108.97 306.259   3
  -3   1   7 1917.17 163.805   1
  -3  -1   7 2031.06 222.911   1
  -3  -1   7 1905.89 264.483  21
   3   1  -7 1457.97 264.353  20
   3  -1  -7 1840.73 288.213  20
  -3   1   7 2108.04 198.562  18
  -3   1   7 1510.97 261.710   7
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   3  -1  -7 2323.87 254.185   8
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   3   1  -7 1481.07 259.506  12
   3  -1  -7 2058.90 277.323  12
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   3   1  -7 1881.36 255.156  10
  -3   1   7 1804.41 255.085  11
  -3   1   6 60142.3 1185.30   4
   3   1  -6 59903.6 1596.26   5
  -3  -1   6 58051.7 1648.48   3
  -3   1   6 61377.5 1655.12   3
   3  -1  -6 60141.9 1611.41   5
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   3   1  -6 57579.2 1677.13  20
   3  -1  -6 58772.7 1644.51  20
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   3  -1  -6 59409.4 1378.27  18
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   3   1  -5 1906.38 218.792   5
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   3  -1  -5 1948.43 216.668   5
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   3   1  -5 1974.82 245.306  20
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   3  -1  -5 2185.61 248.548  20
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   3   1  -2 51704.5 973.504  17
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   3  -1  -2 50391.8 1041.46  13
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   3  -1  -2 51770.7 1070.63  12
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   3  -1  -2 50055.5 1079.21  10
   3   1  -2 48527.6 1103.76  10
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   3   1  -1 1201.32 101.143   2
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   3   1  -1 1084.47 127.105   1
   3  -1  -1 1276.35 132.594   2
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   3   1  -1 1398.23 148.736   9
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   3  -1  -1 1144.24 109.642  10
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   3   1   0 6479.99 275.564   1
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   3  -1   0 6066.98 299.253   2
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   3   1   0 5924.76 288.284  19
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   3  -1   0 5884.52 229.917  19
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   3   1   0 5979.48 285.722  18
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   3   1   0 6068.35 284.447   6
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   3  -1   1 7024.51 359.620   3
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   3   1   1 7782.84 280.832   1
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   3   1   1 7534.45 358.967  19
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   3  -1   1 7625.63 344.243  16
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   3   1   1 7440.34 351.003  18
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   3   1   1 7955.53 360.605   6
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   3   1   1 6999.21 323.849  11
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   3  -1   1 7365.29 237.460  12
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   3   1   1 7289.84 279.543  13
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   3  -1   1 7843.89 336.508  10
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  -3  -1  -2 111925. 2250.63   4
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   3  -1   2 119786. 2336.51   5
   3  -1   2 114399. 2504.80   3
   3  -1   2 117635. 2397.12   4
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   3   1   2 119402. 2201.63   1
   3  -1   2 116475. 2208.68  21
   3   1   2 115333. 2342.23  20
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   3   1   2 115764. 2454.52  18
   3  -1   2 115543. 2447.88  16
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   3   1   2 117239. 2459.24   6
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   3  -1   2 116531. 2282.84  15
   3   1   2 114302. 2294.67  16
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   3  -1   2 115231. 2490.09  11
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   3  -1   2 122095. 2293.61  12
   3   1   2 118480. 2461.36  11
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   3  -1   3 2826.32 226.398   4
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   3   1   3 3132.49 263.663   3
   3  -1   3 2395.61 252.180   3
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   3   1   3 2983.56 264.029  18
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   3   1   3 2577.37 245.370   6
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   3  -1   3 2932.58 256.123  16
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   3   1   3 2699.86 191.903  16
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   3  -1   3 3103.80 290.268  11
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   3   1   3 2797.71 262.974  11
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   3   1   4 24069.2 848.359  18
   3  -1   4 24890.7 872.754  16
   3   1   4 22280.7 824.229   6
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   3  -1   4 24712.7 634.543  15
   3   1   4 25550.6 733.209  16
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   3   1   4 24358.9 894.124  11
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   3  -1   4 22815.7 893.572  11
   3   1   4 24610.8 880.046   3
   3  -1   4 24226.2 776.900   4
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   3  -1   4 24554.5 918.458   3
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   3  -1   5 485.948 125.234   4
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   3   1   5 578.964 80.9825   4
   3   1   5 534.048 187.974   3
   3  -1   5 621.928 182.707   3
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   3   1   5 562.070 151.743  18
   3   1   5 523.240 149.995   6
   3  -1   5 352.541 117.762  16
   3   1   5 491.757 107.968  16
   3  -1   5 609.750 81.3118  15
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   3  -1   5 601.099 192.966  11
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   3   1   5 783.083 214.757  11
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   3  -1   6 39410.0 1415.85   3
   3   1   6 41347.0 932.468   4
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  -3   1  -6 38863.7 1275.37   5
   3  -1   6 40566.8 1159.95   4
   3   1   6 40304.4 1375.90   3
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   3   1   6 39687.2 1284.15  18
   3  -1   6 40076.6 1312.95  16
   3   1   6 40757.3 1297.98   6
   3  -1   6 40509.3 924.852  15
   3   1   6 41630.2 1158.80  16
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   3  -1   6 40421.0 1407.83  11
  -3   1  -6 39832.8 1263.18  12
   3   1   6 40221.2 1388.38  11
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   3   1   7 1917.07 140.401   4
   3  -1   7 1877.35 218.615   4
   3  -1   7 2118.27 351.836   3
   3   1   7 2060.83 317.799   3
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   3   1   7 2162.38 280.838  18
   3   1   7 2156.33 275.394   6
   3  -1   7 2149.94 300.373  16
   3   1   7 2084.00 232.719  16
  -3   1  -7 2042.04 274.013  12
   3  -1   7 2359.11 351.712  11
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   3   1   7 1594.16 292.452  11
  -3   1  -7 2255.47 329.847  10
  -3   1  -8 6147.45 510.567   5
   3  -1   8 5434.10 382.279   4
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   3   1   8 4960.82 512.463   3
   3  -1   8 5543.77 557.225   3
  -3   1  -8 5814.41 487.304  20
  -3  -1  -8 5502.48 474.811  20
   3   1   8 6452.72 506.548  18
   3   1   8 6182.58 496.044   6
   3  -1   8 5151.84 471.103  16
   3   1   8 6212.54 431.700  16
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   3  -1   8 5489.62 535.973  11
   3   1   8 5044.74 524.384  11
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   3  -1   9 1178.68 191.937   4
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   3  -1   9 771.867 221.571   3
   3   1   9 1152.92 293.539   3
  -3  -1  -9 811.293 214.106  20
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   3   1   9 1151.51 251.723  18
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   3   1   9 1002.70 218.679   6
   3   1   9 816.300 179.854  16
   3  -1   9 1059.09 249.590  16
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   3  -1   9 992.440 292.304  11
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   3   1   9 1148.90 268.721  11
   3  -1  10 20215.1 1204.79   3
  -3  -1 -10 19686.3 1114.36   5
   3   1  10 20156.0 1164.61   3
  -3   1 -10 19407.6 1059.72   5
  -3  -1 -10 18717.7 1006.04  20
  -3   1 -10 19435.7 1032.56  20
   3  -1  10 19064.2 1021.52  16
   3   1  10 18536.6 969.647  18
   3   1  10 18838.9 979.426   6
   3   1  10 21372.0 929.774  16
   3   1  10 19966.3 1174.75  11
  -3  -1 -10 20314.3 1107.41  12
  -3   1 -10 19021.6 1039.64  12
   3  -1  10 19112.1 1143.67  11
  -3   1 -10 20415.8 1155.94  10
  -3  -1 -11 271.771 208.841   5
  -3   1 -11 494.570 262.550   5
   3   1  11 108.366 229.423   3
   3  -1  11 435.643 263.244   3
  -3   1 -11 534.416 243.106  20
   3   1  11 126.410 127.008  18
   3   1  11 10.7517 141.609   6
   3  -1  11 220.833 160.478  16
   3  -1  11-99.9026 156.326  11
  -3   1 -11 472.531 213.238  12
  -3  -1 -11 133.976 174.434  12
   3   1  11 162.281 193.986  11
  -3   1 -11 111.019 242.396  10
  -3   1 -12 4412.12 567.595   5
  -3  -1 -12 4442.42 598.330   5
   3  -1  12 3845.86 585.989   3
   3   1  12 4247.81 608.421   3
  -3   1 -12 4191.00 523.360  20
   3   1  12 3747.96 469.344  18
   3  -1  12 4884.71 544.598  16
   3   1  12 4198.57 604.734  11
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   4   4 -11 773.591 273.981  10
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   4  -4 -10 18643.0 1044.07   5
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   4   4 -10 19360.0 1129.95   2
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   4  -4   9 388.625 207.454   4
   4   4   9 192.791 185.711   3
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   4   6  -6 14902.6 978.197   2
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   4   6  -5 491.307 251.557  10
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   4   6  -4 3225.40 434.717   2
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   4  -6  -3-179.492 142.575   4
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   4   6  -2 25353.5 1242.61   2
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   5   1 -15 210.555 251.989   8
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   5   1  -6 59071.9 1591.48   5
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   5   1  -4 33707.0 981.740  19
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   5   1  -4 33069.6 896.299  14
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   5   1  -4 32773.9 1023.67   8
   5   1  -4 33484.0 876.728  10
   5  -1  -3 4038.74 242.711   4
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   5   1  -3 4401.39 243.330   3
   5  -1  -3 4462.99 248.614   5
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   5  -1  -3 4684.32 267.115   2
   5   1  -3 4674.39 203.631   2
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   5   3  -8 24759.7 1073.01   2
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   6   4   1 2451.38 199.708   8
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   6  -4   2 32367.3 1258.58   4
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   7   1 -16 2447.23 469.812   8
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   7   1 -15 655.417 299.494   5
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   7   1 -15 457.821 331.199  20
   7   1 -15 129.441 194.063   8
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   7   1 -14 11746.7 942.825   5
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   7   1 -14 13693.2 1054.45  20
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   7   1 -14 10834.5 927.885  12
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   7   1 -14 10199.9 820.985  10
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   7  -1 -13 407.601 226.044  12
   7   1 -13 212.254 148.309  14
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   7   1 -13 821.319 330.375  12
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   7   1 -13 318.221 177.888  10
   7  -1 -13 164.574 144.172  10
   7   1 -12 3617.36 477.542   5
   7  -1 -12 3551.74 464.860   5
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   7   1 -12 2911.30 464.431  20
   7  -1 -12 3748.52 501.970  20
   7   1 -12 3407.00 491.712   8
   7  -1 -12 3389.11 438.379   8
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   7  -1 -12 4146.97 421.325  13
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   7   1 -12 4395.74 528.363  12
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   7   1   6 41702.2 1335.66  16
   7   1   6 38342.3 1496.55  11
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   7  -1   6 41969.4 1576.07  11
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   7   1   7 307.633 185.724   3
   7  -1   7 256.673 149.516   3
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   7   1   7 198.902 159.805  18
   7   1   7 513.894 222.571   6
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   7   7  -5 96.8066 157.782   2
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   7   7  -4 15775.2 1004.49   2
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   7  -7  -4 12008.0 1038.68   9
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   7   7  -3 1919.28 383.422  18
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   7  -7  -3 953.258 265.519   4
   7  -7  -3 667.100 300.788   9
   7   7  -2 6800.65 668.649   2
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   7   7  -2 6277.04 674.852   6
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   7   7  -1 949.107 324.392  18
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   7  -7  -1 975.299 338.546   9
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   7  -7   0 14303.8 990.836   4
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   7   7   0 14410.0 1048.00  18
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   7  -7   1 425.568 222.299   4
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   7   7   1 784.086 287.277  18
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   7  -7   1 571.686 220.677  16
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   7   7   1 881.601 310.917  11
   7   7   2 6752.45 729.823   6
   7  -7   2 6197.42 672.952   4
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   7   7   2 6816.58 746.621  18
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   8   2   4 36379.6 1265.86   3
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   8   2   6 11116.2 740.263   3
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   8   2   7 2528.22 390.642   3
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   8   2   7 1791.25 329.692  18
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   8  -2   8 13507.0 792.997   4
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   8   2   8 12579.3 880.679  18
   8   2   8 14781.8 951.787   6
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   8   2   9 625.186 249.349   3
   8   2   9 784.654 283.675  11
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   8  -2  10 5889.99 740.926   3
   8   2  10 5421.93 667.180   3
   8   2  10 4866.58 646.383  11
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   8   2  10 4895.77 588.877  18
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   8   2  11 467.768 237.370  18
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   8   2  11 518.622 250.767   6
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   8  -2  11 1604.10 417.050   3
   8   2  11 791.490 294.115   3
   8  -4 -14 9245.49 863.607   5
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   8   4 -14 11543.6 948.428  19
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   8   4 -14 9202.97 868.010  10
   8  -4 -13 301.457 192.300   5
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   8   4 -13 379.092 257.462  20
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   8   4 -13 4.61831 233.267   8
   8  -4 -13 280.951 201.138  12
   8   4 -13 562.248 257.991  10
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   8  -4 -12 6309.41 633.947   5
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   8   4 -12 7438.03 685.241   2
   8   4 -12 5348.92 707.851  20
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   8   4 -12 6638.66 650.340  19
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   8   4 -12 7031.45 768.412   8
   8  -4 -12 5677.68 625.525  12
   8   4 -12 5588.78 624.143  10
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   8  -4 -11 332.191 193.721   5
   8   4 -11 245.490 167.575   2
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   8   4 -11 378.293 282.341  20
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   8   4 -11 286.671 242.845   8
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   8  -4 -11 67.4555 147.903  12
   8   4 -11 225.903 192.311  10
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   8  -4 -10 17591.0 973.716   5
   8   4 -10 18352.5 995.446   2
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   8   4 -10 20045.8 1049.24  19
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   8   4 -10 19461.2 1199.28   8
   8   4 -10 18866.4 1069.55  10
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   8   4  -9 1758.08 293.737   2
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   8   4  -9 1751.05 301.556  19
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   8   4  -8 10093.2 649.831   2
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   8   4  -8 9561.82 650.894  19
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   8  -4  -8 9439.26 620.630   8
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   8   4  -8 10257.8 716.348  10
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   8  -4  -6 35198.4 1149.68  19
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   8   4  -6 34975.7 1272.43  19
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   8  -4  -6 35865.9 1285.01   8
   8   4  -6 37514.5 1109.63  14
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   8  -4  -6 34992.2 1419.13   9
   8   4  -6 33406.7 1311.48  10
   8  -4  -5 1530.25 228.382   4
   8  -4  -5 1739.03 187.837   5
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   8   4  -5 2260.83 272.698   2
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   8   4   2 32360.7 1345.50   6
   8  -4   2 33010.6 1018.90  14
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   8   4   2 32013.5 1267.48  11
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   8   4   6 18529.9 1065.30   3
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   8   4   6 15472.3 1013.94   6
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   8   4   6 17461.1 1071.02  11
   8  -4   6 17576.1 1013.13   4
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   8   4   7 238.975 176.360   3
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   8  -4   7 233.784 172.866   4
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   8   4   8 1766.67 368.298   3
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   8   4   8 2230.53 432.458   6
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   8  -4   8 2840.77 433.018   4
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   8   4   9 729.425 258.463   3
   8   4   9 948.909 322.583  11
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   8   4  10 7307.20 773.300   6
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   8   6  -6 22350.4 1127.21   2
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   8  -6  -5 96.4165 130.603   4
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   8   6  -3 476.684 253.541   6
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   8   6  -3 568.026 277.257  18
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   8  -6  -2 22285.4 1116.68   4
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   8  -6   0 6191.64 613.842   4
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   8   6   1-129.777 195.034  18
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   8   6   1 160.831 158.347  11
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   8   6   2 20386.2 1218.45  18
   8   6   2 20541.6 1225.20   6
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   8  -6   2 22374.6 1187.93  16
   8   6   2 21464.9 1197.85  11
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   8   6   3 193.060 203.812  18
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   8   6   4 5317.09 622.600  11
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   8   6   4 4879.96 616.196  18
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   8   6   4 3314.66 527.394   6
   8  -6   4 4229.77 559.781  16
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   8  -6   4 4253.69 559.551   4
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   8   6   5 213.562 224.156  11
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   8   6   5 270.256 218.731  18
   8   6   5 443.669 267.629   6
   8  -6   5 520.588 241.028  16
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   8  -6   5 342.491 208.735   4
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   8  -6   6 9957.54 901.004  16
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   8   6   6 13018.0 1030.93  11
   8   6   6 10807.4 950.269   6
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   8  -6   6 11158.5 935.714   4
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   8  -8  -3 867.585 261.703   4
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   8  -8  -2 6040.21 670.656   4
   8  -8  -2 6529.72 813.376   9
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   8  -8  -1 675.178 295.827   4
   8  -8  -1 754.943 337.225   9
   8   8  -1 593.752 286.220  11
   8  -8   0 6273.21 800.670   9
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   9   1 -16 3212.99 550.181   8
   9  -1 -15 78.9788 193.664   5
   9  -1 -15-92.5576 256.676  20
   9   1 -15 185.661 275.162  20
   9   1 -15 567.095 263.750   8
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   9   1 -15 149.490 217.984  12
   9  -1 -15 383.288 309.175  12
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   9  -1 -14 11463.7 934.071   5
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   9   1 -14 13876.8 1077.54  20
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   9  -1 -14 14653.9 1086.58  20
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   9  -1 -14 13836.5 1028.39  12
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   9  -1 -14 13792.8 970.390   8
   9  -1 -13 68.6311 167.384   5
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   9   1 -10 37362.3 1532.35  20
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   9  -1 -10 37414.3 1513.72  20
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   9  -1 -10 38058.6 1244.95  10
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   9   1  -9 420.505 219.945   8
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   9   1  -8 10787.5 701.610   8
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   9   1  -6 43857.5 1085.67  10
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   9  -1  -4 12277.9 475.412   2
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   9  -1  -2 64826.4 1692.94  13
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   9   1  -1 2391.75 311.409  19
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   9   1  -1 2061.88 233.731  18
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   9   1  -1 2502.40 329.969  14
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   9  -1   0 22003.2 836.491   4
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   9   1   0 22042.6 838.008  18
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   9   1   0 20109.3 808.116   6
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   9  -1   0 22560.1 872.253   8
   9  -1   0 21764.9 901.738  14
   9  -1   0 22569.7 877.118  16
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   9   1   0 20699.5 932.459  14
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   9   1   0 21254.6 706.638  11
   9   1   0 21965.8 831.886  13
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   9  -1   1 829.955 176.170   4
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   9  -1   1 1202.50 205.351  19
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   9   1   1 948.876 87.7683  20
   9   1   1 832.723 197.138  18
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   9  -1   1 1463.59 241.168  18
   9   1   1 1066.76 207.250   6
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   9   1   1 1140.32 162.566   8
   9  -1   1 758.474 181.947  14
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   9  -1   1 1014.35 201.158  16
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   9   1   1 684.616 156.978  13
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   9   1   2 51996.6 1395.59   3
   9  -1   2 53328.7 1512.49   4
   9  -1   2 54510.2 1533.50   3
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   9   1   2 52243.3 1164.48  20
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   9  -1   2 52092.7 1549.01  18
   9   1   2 49770.9 1557.43  18
   9  -1   2 53442.7 1563.98   6
   9   1   2 52842.2 1585.34   6
   9  -1   2 51189.5 1571.04  16
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   9  -1   2 52301.2 1603.89  14
   9   1   2 52394.9 1494.72  11
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   9  -1   2 50941.4 1548.17  11
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   9  -1   3 2384.19 274.612   4
   9  -1   3 2773.08 324.348   3
   9   1   3 2127.90 261.521   3
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   9   1   3 2399.54 190.783  20
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   9  -1   3 2500.94 316.303  18
   9   1   3 2626.28 336.821  18
   9   1   3 1841.51 284.928   6
   9  -1   3 2598.13 326.989   6
  -9  -1  -3 2069.52 177.105  15
  -9   1  -3 2171.97 192.780  15
   9  -1   3 2147.04 309.505  16
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   9  -1   3 2302.37 301.254  11
  -9   1  -3 2021.55 198.906  12
  -9   1  -3 2371.91 186.977   9
   9   1   3 2413.64 298.416  11
  -9   1  -3 2102.82 294.613  10
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  -9   1  -4 3795.23 367.001   5
  -9  -1  -4 3273.45 392.784   5
   9  -1   4 4767.27 397.928   4
  -9  -1  -4 3766.28 270.369   1
   9  -1   4 4255.42 424.742   3
   9   1   4 3490.47 354.164   3
  -9   1  -4 3915.09 275.519  20
   9  -1   4 4342.42 432.586  18
   9   1   4 3630.82 402.393  18
   9  -1   4 3535.60 401.807   6
   9   1   4 4051.10 433.359   6
  -9   1  -4 3885.78 248.997  15
   9  -1   4 4501.58 441.480  16
  -9  -1  -4 4137.53 166.691  15
  -9   1  -4 4350.79 325.713  12
  -9  -1  -4 4262.54 394.111  12
   9  -1   4 4250.37 429.945  11
   9   1   4 3922.51 411.825  11
  -9   1  -4 4044.79 410.672  10
  -9  -1  -4 4641.97 302.809   9
  -9   1  -5 222.623 148.531   5
  -9  -1  -5 130.965 142.675   5
   9  -1   5 16.0501 104.994   4
  -9  -1  -5 227.091 79.6446   1
   9  -1   5 167.155 160.809   3
   9   1   5 46.1505 117.402   3
  -9   1  -5 147.074 90.6305  20
   9   1   5 17.8468 140.456  18
   9   1   5 251.365 175.857   6
   9   1   5 174.662 135.283  16
   9  -1   5 286.354 196.524  16
   9  -1   5-95.1299 184.666  11
  -9  -1  -5 313.889 156.131  12
  -9   1  -5 352.859 140.796  12
   9   1   5 104.992 133.488  11
  -9   1  -5 276.284 180.141  10
   9  -1   6 20109.8 893.259   4
  -9   1  -6 18019.9 929.438   5
  -9  -1  -6 18493.8 1022.70   5
   9   1   6 17559.4 958.281   3
   9  -1   6 19342.9 1041.28   3
  -9   1  -6 18655.7 760.235  20
   9   1   6 17422.0 976.711  18
   9   1   6 19356.7 1021.28   6
   9   1   6 19987.4 919.332  16
   9  -1   6 19911.5 1006.86  16
   9   1   6 17248.2 990.731  11
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  -9  -1  -6 19003.1 950.499  12
   9  -1   6 19595.1 1064.85  11
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   9  -1   7 482.075 229.564   3
   9   1   7 656.798 226.351   3
   9   1   7 1039.41 278.609  11
  -9   1  -7 1318.62 324.666  10
   9   1   7 386.039 193.312  18
   9   1   7 1028.13 268.597   6
   9   1   7 1518.38 274.359  16
   9  -1   7 1145.59 298.656  16
   9  -1   7 1399.00 337.754  11
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  -9   1  -7 967.416 226.883  12
  -9   1  -7 1709.58 305.649   5
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   9  -1   7 920.314 213.490   4
   9  -1   8 5564.23 637.036   3
   9   1   8 5314.75 587.977   3
   9   1   8 5095.68 586.811  11
  -9   1  -8 6144.98 658.346  10
   9   1   8 5299.22 567.623  18
   9   1   8 5853.88 598.552   6
   9   1   8 5585.82 512.176  16
   9  -1   8 5633.75 577.025  16
  -9   1  -8 6363.66 549.095  12
   9  -1   8 5037.21 602.334  11
  -9  -1  -8 5251.55 555.690  12
  -9   1  -8 4875.68 527.836   5
  -9  -1  -8 6021.07 629.984   5
   9  -1   8 7165.90 536.368   4
   9  -1   9 1223.16 331.898   3
   9   1   9 399.163 193.900   3
   9   1   9 596.249 236.089  11
  -9   1  -9 608.899 253.764  10
   9   1   9 859.465 268.627  18
   9   1   9 1031.46 286.750   6
   9  -1   9 295.214 189.589  16
  -9  -1  -9 1431.17 330.470  12
  -9   1  -9 584.637 182.837  12
   9  -1   9 431.596 212.991  11
  -9   1  -9 1002.18 287.546   5
  -9  -1  -9 987.184 299.612   5
  -9   1 -10 12485.6 1041.43  10
   9   1  10 13573.4 987.719  18
   9   1  10 12860.1 973.707   6
   9  -1  10 14010.2 985.480  16
  -9  -1 -10 12322.8 938.267  12
   9  -1  10 13085.6 1079.30  11
   9   1  10 12674.9 1051.42  11
   9   1  10 13473.1 1048.05   3
  -9  -1 -10 14600.1 1090.00   5
  -9   1 -10 14112.2 1005.79   5
   9  -1  10 12721.6 1060.27   3
  -9   1 -11 125.099 213.772   5
   9   1  11-37.1177 199.739  18
   9  -1  11 51.8627 156.103  16
  -9  -1 -11 447.190 239.974  12
   9   1  11 395.141 220.431   6
   9  -1  11 21.0078 229.660   3
   9   1  11 384.626 278.635   3
  -9   3  15-31.8892 163.663  11
   9  -3 -14 8382.20 800.524   5
  -9  -3  14 7143.19 754.007  21
   9   3 -14 6587.06 800.713  20
   9   3 -14 7735.54 785.200  19
  -9  -3  14 8809.43 867.502   3
  -9   3  14 8046.78 830.933   3
  -9   3  14 6191.97 745.528   7
   9   3 -14 7036.50 809.586   8
   9  -3 -14 8058.28 799.988  12
   9  -3 -14 7105.14 774.155  14
   9   3 -14 7026.13 705.074  10
  -9   3  14 7435.72 749.519  11
   9  -3 -13 1703.14 351.621   5
  -9  -3  13 1115.60 328.323   3
  -9   3  13 1502.00 356.159   3
  -9  -3  13 1533.74 335.499   1
  -9  -3  13 2586.66 447.183  21
   9   3 -13 1078.35 380.853  20
   9   3 -13 1703.11 355.338  19
  -9   3  13 748.587 295.621   7
   9   3 -13 1387.01 411.862   8
   9  -3 -13 1521.33 353.076  12
   9   3 -13 1371.40 325.019  10
  -9   3  13 1814.85 361.043  11
  -9   3  12 11989.3 914.905   3
  -9  -3  12 12382.2 940.244   3
   9  -3 -12 11617.9 863.911   5
  -9  -3  12 12860.3 899.763   1
   9   3 -12 13612.6 866.866   2
   9   3 -12 13249.8 922.786  19
   9   3 -12 12634.4 1016.63  20
  -9  -3  12 12392.2 922.457  21
  -9   3  12 12842.1 991.039   7
  -9   3  12 12548.1 794.459  15
   9  -3 -12 11621.4 861.091  12
  -9   3  12 13769.1 917.337  11
   9   3 -12 15239.3 1093.39   8
   9   3 -12 11522.6 823.217  10
   9  -3 -11 1353.00 285.095   5
  -9   3  11 1729.58 333.152   3
  -9  -3  11 1651.81 329.143   3
   9   3 -11 1861.45 310.419   2
  -9  -3  11 1384.41 325.677   1
  -9  -3  11 1978.17 381.622  21
   9   3 -11 1219.53 312.867  20
   9   3 -11 1775.97 347.146  19
   9   3 -11 1989.19 410.033   8
  -9   3  11 1881.63 362.740   7
   9  -3 -11 1848.73 309.723   8
  -9   3  11 1655.73 291.587  15
   9  -3 -11 1755.28 318.146  12
   9   3 -11 1412.16 290.255  10
  -9   3  11 1682.14 315.356  11
  -9  -3  10 10124.5 758.074   3
   9  -3 -10 8840.10 663.108   5
  -9   3  10 10278.5 625.657   1
  -9  -3  10 8911.66 711.257   1
   9   3 -10 9958.61 651.829   2
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   9   3 -10 10431.5 742.059  19
   9   3 -10 8197.77 751.929  20
  -9   3  10 9642.33 780.586   7
   9  -3 -10 9529.86 660.914   8
  -9   3  10 9025.98 640.195  15
   9  -3 -10 9085.36 671.390  12
  -9   3  10 9311.46 688.835  11
   9   3 -10 9362.21 788.849   8
   9   3 -10 8829.26 652.192  10
   9  -3  -9 922.630 227.637   5
   9   3  -9 1384.85 236.915   2
  -9   3   9 1277.34 229.677   1
  -9  -3   9 1187.84 287.674   1
  -9  -3   9 952.706 255.019  21
  -9   3   9 1158.35 300.015  17
   9   3  -9 952.878 224.121  19
   9   3  -9 1003.10 292.404   8
   9  -3  -9 810.559 206.152   8
  -9   3   9 1274.19 285.637   7
   9   3  -9 1024.62 189.559  14
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   9  -3  -9 904.737 251.163  14
   9  -3  -9 888.831 202.208  12
   9   3  -9 1180.52 246.249  10
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   9  -3  -8 15616.9 790.801   5
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   9   3  -8 18281.0 796.308   2
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   9   3  -8 17697.5 901.965  19
  -9   3   8 15943.1 898.533  17
  -9   3   8 17765.4 700.940  18
  -9   3   8 17049.7 973.394   7
   9  -3  -8 16317.7 842.667   8
  -9   3   8 16862.3 682.012   6
   9   3  -8 18044.6 784.160  14
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   9  -3  -8 16692.9 913.871  14
   9  -3  -8 16426.0 814.966  12
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   9  -3  -8 17852.5 662.237  13
   9   3  -8 16606.3 976.300   8
   9   3  -8 17260.5 847.617  10
   9  -3  -7 2613.33 265.343   4
   9  -3  -7 2978.96 304.624   5
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   9   3  -7 3259.16 298.397   2
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   9   3  -7 2742.22 345.928  19
   9  -3  -7 2902.17 328.900  19
   9   3  -7 2946.08 177.886  17
   9   3  -7 3457.71 443.173   8
  -9   3   7 2975.37 401.375   7
   9  -3  -7 2522.65 325.393   8
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   9   3  -7 2712.45 298.738  14
   9  -3  -7 3396.60 272.251  13
   9  -3  -7 3059.32 377.040  14
   9  -3  -7 3046.72 318.825  12
   9   3  -7 2726.85 316.888  10
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   9  -3  -6 12910.5 621.563   4
   9   3  -6 13167.2 584.380   2
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   9  -3  -6 12409.6 638.697  19
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   9   3  -6 11761.6 688.614  19
   9   3  -6 13490.1 635.790  18
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   9   3  -6 14532.3 391.264  17
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   9  -3  -6 13034.9 730.650   8
   9   3  -6 14128.5 682.335  14
   9  -3  -6 12934.2 729.736  14
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   9  -3  -6 13245.7 622.820  12
   9   3  -6 13499.3 789.577   8
   9   3  -6 12644.5 670.747  10
   9  -3  -5 2284.19 257.435   4
   9   3  -5 2099.52 254.742   6
  -9   3   5 1485.55 261.882   2
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   9   3  -5 1978.17 203.065   2
   9   3  -5 1937.11 287.916  19
  -9  -3   5 2247.10 375.893  21
   9   3  -5 2017.43 251.350  18
   9   3  -5 2176.04 126.078  17
  -9   3   5 2139.63 318.512  17
   9  -3  -5 2632.39 267.853  19
   9   3  -5 1489.00 271.016   8
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   9  -3  -5 2302.20 304.922   8
  -9   3   5 1808.82 280.033  15
   9   3  -5 1806.69 246.179  14
   9   3  -5 2321.74 320.785  13
   9  -3  -5 1702.10 260.950  14
   9  -3  -5 1932.89 206.271  12
   9   3  -5 2264.35 274.822  10
   9  -3  -4 28447.2 1002.28   4
  -9   3   4 26571.2 1071.11   2
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   9   3  -4 27036.2 841.592   2
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   9   3  -4 28897.0 1098.11  19
   9  -3  -4 28466.8 932.879  19
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   9   3  -4 26093.5 973.476  18
  -9  -3   4 26443.6 708.762  17
   9   3  -4 27846.9 993.548   6
  -9   3   4 25567.0 1131.02   7
   9  -3  -4 27637.1 1086.19   8
   9   3  -4 26670.8 1025.14  14
   9  -3  -4 27312.3 1031.80  14
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   9  -3  -4 28775.8 823.573  12
   9   3  -4 28083.8 1080.94  13
   9   3  -4 27630.7 1005.75  10
   9   3  -4 28806.2 1075.15   8
   9  -3  -4 27859.2 1052.04   9
   9  -3  -3 11458.3 604.308   4
  -9   3   3 10423.2 372.502   5
   9   3  -3 10426.9 469.989   2
  -9   3   3 10020.8 622.764   2
  -9  -3   3 10662.6 669.845   1
   9   3  -3 10555.9 633.696  19
   9  -3  -3 11530.9 523.481  19
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  -9   3   3 9736.78 644.478  17
  -9  -3   3 9652.25 404.550  17
   9   3  -3 10783.4 597.406  18
   9   3  -3 10548.8 411.426   7
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   9  -3  -3 9878.18 629.833   8
   9   3  -3 10487.6 584.700   6
   9  -3  -3 10407.6 577.689  14
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   9   3  -3 9785.17 598.288  14
   9  -3  -3 11050.2 395.401  12
   9   3  -3 10236.8 604.716  13
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   9  -3  -3 10678.1 591.969   9
   9   3  -3 11223.0 602.693   8
   9  -3  -2 34188.5 1167.53   4
  -9   3   2 31621.5 728.891   5
  -9   3   2 31364.7 1207.56   2
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   9   3  -2 30075.1 1182.81  19
   9  -3  -2 34109.5 992.440  19
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   9  -3  -2 32652.9 830.843  21
  -9   3   2 33397.8 1280.87  17
   9   3  -2 30741.1 1130.65  18
   9   3  -2 34185.0 716.524   7
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   9  -3  -2 31881.9 1220.97   8
   9   3  -2 32698.2 1154.35   6
   9  -3  -2 32000.8 1114.15  16
   9  -3  -2 31627.0 1096.38  14
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   9   3  -2 33531.0 1027.17  11
   9  -3  -2 34678.2 739.760  12
   9   3  -2 31217.1 1119.02  13
   9   3  -2 32376.7 1061.99   8
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   9  -3  -2 34508.0 1138.40   9
   9  -3  -1 2255.44 286.004   4
   9   3  -1 2703.97 333.793   6
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  -9   3   1 2386.13 329.226   2
   9  -3  -1 2472.28 224.775  19
   9   3  -1 1624.89 278.979  19
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   9  -3  -1 2380.41 124.567  21
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   9   3  -1 2411.46 303.001  18
   9   3  -1 2753.39 259.051   8
   9  -3  -1 2618.64 313.427  16
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   9  -3  -1 2877.39 299.356  14
   9   3  -1 2160.95 268.826  13
   9   3  -1 2591.13 259.086  11
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   9  -3  -1 2335.54 268.447   9
   9  -3   0 36699.1 1259.37   4
  -9   3   0 36078.4 759.494   5
  -9  -3   0 34989.1 1209.42   1
  -9   3   0 33749.5 1326.37   2
   9  -3   0 35676.7 1024.55  19
   9   3   0 33818.9 1281.99  19
  -9  -3   0 34560.0 1385.88  21
   9   3   0 32701.9 1239.03  18
  -9   3   0 33823.9 1348.90  17
   9   3   0 33826.0 1253.63   6
   9  -3   0 33317.4 1143.07  14
   9  -3   0 33810.7 1237.03  16
  -9   3   0 34031.4 1210.06  15
   9   3   0 35853.1 1152.71  11
   9   3   0 33604.3 1124.37  13
   9  -3   0 33731.3 1138.24   9
  -9  -3   0 34589.4 1228.00   9
   9   3   0 34960.4 985.146   8
  -9   3   0 34323.3 1214.14  10
   9  -3   1 3399.71 368.310   4
  -9   3  -1 3274.82 188.715   5
  -9  -3  -1 3001.62 321.784   1
  -9   3  -1 3200.62 407.149   2
   9   3   1 2914.36 359.330  19
   9   3   1 2907.77 367.198  18
  -9   3  -1 3516.77 431.317  17
   9   3   1 3217.20 218.990   8
   9   3   1 3004.20 356.110   6
  -9   3  -1 3126.89 334.159  15
   9  -3   1 3181.06 320.012  14
   9  -3   1 3306.76 386.364  16
   9  -3   1 3397.08 133.077  12
   9   3   1 3733.27 324.032  13
  -9   3  -1 3217.87 357.461  10
   9   3   1 3389.36 337.800  11
  -9  -3  -1 3060.91 338.122   9
  -9  -3  -2 16907.0 740.794   1
  -9   3  -2 15881.1 939.809   2
  -9  -3  -2 16866.6 796.138   9
  -9   3  -2 16029.1 849.008  10
  -9   3  -2 16208.6 956.236  17
   9   3   2 17692.6 911.475  18
   9   3   2 16265.7 877.975   6
  -9   3  -2 16348.4 781.918  15
   9  -3   2 16884.0 879.036  16
   9  -3   2 16629.9 748.209  14
  -9  -3  -2 16160.5 895.594  12
   9   3   2 16652.5 721.372  13
   9   3   2 17275.3 829.839  11
  -9   3  -2 16887.3 559.339   5
   9  -3   2 16083.7 832.343   4
  -9  -3  -2 15340.2 893.552   5
  -9   3  -3 1987.32 343.170   2
  -9  -3  -3 2047.60 251.023   1
  -9   3  -3 2109.03 324.707  10
   9   3   3 1995.23 299.536  11
  -9  -3  -3 1905.79 271.558   9
   9   3   3 1881.17 316.438  18
  -9   3  -3 2110.04 396.419  17
   9   3   3 1962.76 339.421   6
  -9   3  -3 2568.10 295.942  15
   9  -3   3 2904.78 386.525  16
  -9  -3  -3 1806.15 324.824  12
  -9   3  -3 2087.85 202.076   5
  -9  -3  -3 1678.76 336.875   5
   9  -3   3 1994.17 296.210   4
   9   3   4 19348.7 934.160   3
  -9   3  -4 19472.5 1116.66   2
  -9  -3  -4 18440.9 879.015   9
  -9   3  -4 19439.1 1020.86  10
   9   3   4 18065.5 995.453  18
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   9   7  -7 1272.44 343.490  18
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   9   7  -6 3717.80 523.643  18
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   9   7  -5 276.527 149.206  13
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   9   7  -4 12273.4 862.469  13
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   9   7  -3 1745.34 380.823  18
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   9   7  -3 2139.66 414.975   6
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   9   7  -2 6399.63 698.829  18
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   9   7  -2 7099.59 734.273   6
   9  -7  -2 7480.78 688.660   4
   9  -7  -2 8233.82 830.220   9
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   9   7  -1 726.984 281.790  18
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   9  -7  -1 849.452 338.708   9
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   9   7  -1 939.821 286.645  11
   9   7  -1 297.855 202.939   6
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  13   1 -16 3067.47 520.347  13
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  13  -1 -15 725.673 308.669  20
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  13  -1 -15 698.149 298.676   8
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 -13   1  14 13787.8 980.451   3
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  13   1 -13 771.932 240.256  14
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  13  -1 -13 470.011 201.969  13
  13   1 -13 297.533 207.905  13
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 -13   1  13 665.451 246.499   3
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 -13   1   3 996.548 155.649   2
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  13  -1  -2 49743.4 1570.36   4
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 -13   1   2 45472.2 1351.44   2
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  13   1  -2 49533.1 1063.16  20
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  13   1  -1 1924.17 125.675   3
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 -13   1   1 1838.20 161.663  21
  13  -1  -1 2603.20 350.689  19
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  13   1  -1 1813.77 249.954   8
  13  -1  -1 1747.63 279.033   8
  13   1  -1 1991.49 372.152  14
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  13   1  -1 1977.52 306.795  13
  13   1  -1 1692.43 192.227  11
 -13   1   1 1834.77 216.100  10
  13   1   0 12824.1 486.901   3
  13  -1   0 12763.9 737.451   4
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 -13   1   0 13136.0 439.675  21
  13   1   0 13057.4 736.434  18
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  13   1   0 12134.9 712.478   6
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  13   1   0 12718.4 659.317   8
  13  -1   0 12533.3 804.410  14
 -13   1   0 13873.4 660.584  15
  13   1   0 12491.3 840.762  14
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  13   1   0 12510.3 733.066  13
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 -13   1   0 11757.7 599.370  10
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 -13   1  -1 305.873 189.328   2
  13   1   1 377.901 109.708   3
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  13  -1   1 1176.34 261.232  19
  13   1   1 352.009 211.691  19
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  24   0  -2 6653.04 820.056  14
  24   0  -1 253.159 260.639  19
 -24   0   1-201.484 203.825   5
 -24   0   1-8.93951 172.172   1
 -24   0   0 11238.9 961.603   5
 -24   2  11 566.330 238.379   7
  24  -2 -11 1102.81 317.417  13
 -24  -2  11 447.220 249.798  21
  24  -2 -11 857.315 313.434  19
  24   2 -10 6347.44 782.834  14
 -24   2  10 5532.84 683.448   7
  24  -2 -10 5171.44 645.040  13
 -24  -2  10 6208.43 727.172  21
  24  -2 -10 6340.66 761.793  19
  24   2  -9 501.503 317.809  14
 -24   2   9 122.069 173.270   7
  24   2  -9 249.935 212.686   8
  24  -2  -9 544.179 238.773  13
 -24  -2   9 137.789 208.401  21
  24  -2  -9 672.912 324.827  19
  24   2  -8 12315.4 1072.79  19
  24  -2  -8 10677.6 955.133  19
 -24  -2   8 9415.43 866.596  21
  24   2  -8 9144.75 927.989  14
  24  -2  -8 10649.0 1016.41  14
 -24   2   8 10629.5 934.520  15
 -24   2   8 9331.06 861.987   7
  24   2  -8 10312.0 932.365   8
  24  -2  -8 8524.27 895.459   8
  24   2  -8 9370.62 905.179  13
 -24  -2   8 11295.5 1015.30   1
 -24   2   8 10959.6 1002.00   1
 -24  -2   7 1014.43 311.963  21
  24   2  -7 1111.55 369.669  19
  24  -2  -7 584.836 262.150  19
 -24   2   7 763.411 317.935  15
  24   2  -7 725.763 290.989  14
  24  -2  -7 853.765 341.582  14
 -24   2   7 641.285 283.497   7
  24   2  -7 250.490 212.903   8
  24  -2  -7 316.111 236.381   8
  24   2  -7 755.274 309.369  13
 -24  -2   7 513.457 267.066   1
 -24   2   7 157.151 226.572   1
 -24  -2   6 6391.84 682.799  21
  24  -2  -6 6906.73 758.624  19
  24   2  -6 7915.79 856.676  19
  24   2  -6 7399.01 856.069  14
 -24   2   6 5827.22 677.524  15
  24  -2  -6 6994.09 812.823  14
 -24   2   6 6651.69 706.801   7
  24   2  -6 6360.02 700.463   8
  24  -2  -6 5153.06 695.245   8
  24   2  -6 6597.74 753.670  13
 -24   2   6 6334.49 742.215   1
 -24  -2   6 7631.10 819.062   1
  24  -2  -5 1133.21 317.102  19
  24   2  -5 577.250 285.691  19
  24   2  -5 522.717 300.432  14
 -24   2   5 531.521 256.553  15
  24  -2  -5 315.659 301.680  14
 -24   2   5 599.730 255.587   7
  24   2  -5-54.2747 194.033   8
  24  -2  -5 622.163 272.046   8
  24   2  -5 263.647 195.939  13
 -24   2   5 466.371 283.166   1
 -24  -2   5 590.723 255.634   1
  24  -2  -4 9665.75 879.311  19
  24   2  -4 10840.8 1011.77  19
  24  -2  -4 10822.2 977.000   8
  24  -2  -4 9063.26 939.099  14
 -24   2   4 10493.7 884.403  15
  24   2  -4 12351.0 1109.01  14
  24   2  -4 8345.97 841.417  13
 -24  -2   4 9431.10 883.838   1
 -24   2   4 8807.59 868.965   1
  24  -2  -3 372.239 216.649  19
  24   2  -3 243.066 191.953  18
  24   2  -3 454.960 186.408   6
  24  -2  -3 592.273 317.914  14
 -24   2   3 597.775 272.712  15
  24   2  -3 628.148 288.260  13
 -24   2   3 428.471 249.459   1
 -24  -2   3 132.955 175.963   1
  24   2  -2 5149.51 618.702  18
  24   2  -2 4634.15 596.659   6
  24  -2  -2 5627.41 736.094  14
  24  -2  -2 5738.83 686.530  19
 -24  -2   2 5013.59 636.277   1
 -24   2   2 4741.46 630.669   1
  24  -2  -1-327.568 283.047  14
 -24   2   1 377.169 196.285   1
  24   2  -1-25.9751 151.261  18
  24   2  -1 83.5672 149.724   6
 -25  -1  11 639.353 262.168  21
 -25  -1  10 12406.1 978.798  21
  25   1  -9 764.921 340.447   8
  25  -1  -9 86.1176 189.216  13
  25  -1  -9 281.738 201.120  19
 -25   1   8 5309.83 670.408  15
  25   1  -8 5581.33 742.668  14
  25   1  -8 5819.23 728.172   8
  25  -1  -8 5637.35 724.193   8
  25  -1  -8 4892.72 643.931  13
  25  -1  -8 5870.88 737.753  19
  25   1  -7-138.402 288.195  19
  25  -1  -7-144.514 197.144  19
 -25   1   7 3.33358 177.706  15
  25   1  -7-131.912 287.600  14
  25  -1  -7-30.7131 286.238  14
  25   1  -7-161.118 234.404   8
  25  -1  -7 168.926 235.233   8
  25  -1  -7 217.606 283.667  13
 -25   1   7-315.221 223.142   1
 -25  -1   7 435.670 296.319   1
  25  -1  -6 10699.9 988.950  19
  25   1  -6 12401.1 1094.20  19
  25   1  -6 13527.4 1159.45  14
  25  -1  -6 12544.6 1115.93  14
 -25   1   6 14152.0 1051.23  15
  25   1  -6 12623.9 1024.53   8
  25  -1  -6 11709.7 1019.19   8
  25   1  -6 10916.4 979.252  13
 -25  -1   6 12793.7 1090.22   1
 -25   1   6 13008.5 1074.96   1
  25   1  -5-36.3685 211.024   8
  25  -1  -5 58.3132 173.911   8
 -25  -1   5-341.541 198.443   1
 -25   1   5 224.241 207.181   1
  25  -1  -5 335.558 195.523  19
  25   1  -5-0.78866 194.460  19
 -25   1   5-153.596 241.943  15
  25  -1  -5 151.690 210.444  14
  25   1  -4 3399.70 520.059   8
  25  -1  -4 4265.05 616.464   8
 -25   1   4 3376.80 500.737  15
  25  -1  -4 4764.41 711.451  14
 -25  -1   4 3428.32 547.267   1
 -25   1   4 3780.50 583.239   1
  25  -1  -4 3036.59 512.765  19
  25   1  -3 721.172 252.048   6
  25  -1  -3 1084.12 372.059   8
  25   1  -3 466.119 214.179  18
 -25  -1   3 889.033 312.299   1
 -25   1   3 587.780 248.402   1
  25  -1  -3 972.917 346.007  19
  25   1  -2 8757.13 810.169   6
  25   1  -2 8653.11 811.085  18
 -25  -1   2 9323.61 870.022   1
 -25   1   2 10748.3 947.635   1
 -25  -1   2 7348.64 825.603   5
 -25   1   1-235.994 220.083   1
 -25  -3   8 8144.66 864.449  21
  25   3  -8 7599.41 819.920   8
 -25  -3   7-32.4154 162.717  21
 -25   3   7 18.5924 198.195   7
  25   3  -7 12.4222 149.027   8
 -25  -3   6 5146.13 669.331  21
 -25   3   6 6685.66 777.273   7
 -25   3   5 668.228 288.948   7
 -25   3   4 5928.44 709.186  15
  26   0  -6 3697.87 587.571   8
 -26   0   6 3736.54 549.759  15
  26   0  -5 365.208 265.543   8
 -26   0   5 72.1588 178.606  15
  26   0  -4 7176.95 789.288   8
 -26   0   4 8562.20 791.374  15
  26   0  -3-147.613 212.968   8
 -26   0   3-272.375 270.076   5
  26  -2  -7 196.170 196.525  19
  26   2  -7 665.217 290.070   8
  26  -2  -6 4561.19 647.620  19
  26   2  -6 3987.09 573.795   8
  26  -2  -5-127.645 253.863  19
 -26   2   4 5343.66 653.012  15
   0   0   0    0.00    0.00   0
TITL unsmart in Cc
REM Cc (#9 with fixed user cell (not necessary: std = user cell)!)
CELL 0.71073  18.871863   6.078399  11.404976  90.0000 114.5952  90.0000
ZERR    5.00   0.000323   0.000084   0.000198   0.0000   0.0021   0.0000
LATT -7
SYMM  x,-y, z+1/2
SFAC C H N O Br Au
UNIT 40.00 90.00 10.00 10.00 5.00 5.00
REM  CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:99.9
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              37512
_shelx_res_file
;
TITL rostock_pgj in C2/c
    shelx.res
    created by SHELXL-2019/3 at 15:20:23 on 11-Oct-2023
CELL 0.71073  18.871863   6.078399  11.404976  90.0000 114.5952  90.0000
ZERR    4.00   0.0006   0.00017   0.0004   0.0000   0.004   0.0000
LATT  7
SYMM  x,-y, z+1/2
SFAC C H N O Br Au
UNIT 32 72 8 8 4 4
L.S. 8
FMAP 2
PLAN 10
TEMP -173
SIZE 0.08 0.05 0.05
ACTA 60
BOND $H
CONF
SHEL 999 0.71
EQIV $1 -x+1, -y, -z+1
EQIV $2 x, y+1, z
EQIV $3 -x+1/2, y-1/2, -z+1/2
EQIV $4 -x+1/2, -y+3/2, -z+1
EQIV $5 1-x,1-y,1-z
EQIV $6 1-x, y, 1.5-z
EQIV $7 x, -1+y, z
EQIV $8 x, -y, 0.5+z
HTAB N11 Br1
HTAB C12 Br1_$1
HTAB C16 Br1_$2
HTAB C13 O14_$3
HTAB C15 O14_$4
RTAB DIST Au1 Br1_$2
RTAB DIST Au1 Br1_$1
RTAB TORS C12 N11 N11_$5 C12_$5
RTAB TORS C16 N11 N11_$5 C12_$5
RTAB ANGL H01 Br1 H01_$6
RTAB ANGL Au1_$7 Br1 Au1_$8
RTAB ANGL Br1_$1 Au1 Br1_$2
WGHT    0.006400    1.529000
EXTI    0.000233
FVAR       0.83334
AU1   6    0.500000    0.500000    0.500000    10.50000    0.01062    0.01299 =
         0.01400    0.00242    0.00659    0.00095
BR1   5    0.500000   -0.094572    0.750000    10.50000    0.01822    0.01134 =
         0.01438    0.00000    0.00487    0.00000
N11   3    0.422689    0.295701    0.531793    11.00000    0.01314    0.01106 =
         0.01421    0.00365    0.00698    0.00358
H01   2    0.450683    0.183074    0.577974    11.00000   -1.20000
C12   1    0.360122    0.204033    0.412213    11.00000    0.01747    0.01295 =
         0.01647   -0.00398    0.00793   -0.00272
AFIX  23
H12A  2    0.330978    0.088952    0.435159    11.00000   -1.20000
H12B  2    0.383632    0.135900    0.357941    11.00000   -1.20000
AFIX   0
C13   1    0.305290    0.385573    0.338191    11.00000    0.01733    0.01804 =
         0.01112   -0.00172    0.00618   -0.00052
AFIX  23
H13A  2    0.334174    0.494886    0.310626    11.00000   -1.20000
H13B  2    0.263473    0.323130    0.259703    11.00000   -1.20000
AFIX   0
O14   4    0.271085    0.493272    0.413198    11.00000    0.01206    0.02163 =
         0.01463    0.00056    0.00488    0.00318
C15   1    0.330361    0.579979    0.529212    11.00000    0.01541    0.01623 =
         0.01253   -0.00064    0.00571    0.00264
AFIX  23
H15A  2    0.305701    0.652157    0.580629    11.00000   -1.20000
H15B  2    0.360713    0.692559    0.507110    11.00000   -1.20000
AFIX   0
C16   1    0.384556    0.401083    0.608689    11.00000    0.01199    0.01731 =
         0.01098    0.00118    0.00597    0.00108
AFIX  23
H16A  2    0.424643    0.464628    0.688740    11.00000   -1.20000
H16B  2    0.354807    0.289658    0.632976    11.00000   -1.20000
AFIX   0
HKLF 4
REM  rostock_pgj in C2/c
REM wR2 = 0.0256, GooF = S = 1.079, Restrained GooF = 1.079 for all data
REM R1 = 0.0151 for 1601 Fo > 4sig(Fo) and 0.0188 for all 1739 data
REM 70 parameters refined using 0 restraints
END
WGHT      0.0064      1.5291
REM Highest difference peak  0.579,  deepest hole -0.645,  1-sigma level  0.126
Q1    1   0.4495  0.3840  0.5175  11.00000  0.05    0.58
Q2    1   0.5213 -0.1910  0.7655  11.00000  0.05    0.50
Q3    1   0.3315  0.3024  0.3816  11.00000  0.05    0.49
Q4    1   0.3940  0.3369  0.4025  11.00000  0.05    0.49
Q5    1   0.3582  0.4834  0.5654  11.00000  0.05    0.48
Q6    1   0.5411  0.3398  0.5012  11.00000  0.05    0.46
Q7    1   0.4080  0.5297  0.6413  11.00000  0.05    0.45
Q8    1   0.2839  0.5772  0.4552  11.00000  0.05    0.42
Q9    1   0.1913  0.4349  0.3158  11.00000  0.05    0.42
Q10   1   0.5519  0.4460  0.5401  11.00000  0.05    0.42
;
_shelx_res_checksum              7148
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
Au Au1 0.500000 0.500000 0.500000 0.01205(4) Uani d 1 . .
Br Br1 0.500000 -0.09457(5) 0.750000 0.01529(7) Uani d 1 . .
N N11 0.42269(10) 0.2957(3) 0.53179(17) 0.0124(4) Uani d 1 . .
H H01 0.4507(13) 0.183(4) 0.578(2) 0.015 Uiso d 1 . .
C C12 0.36012(12) 0.2040(4) 0.4122(2) 0.0153(4) Uani d 1 . .
H H12A 0.330978 0.088952 0.435159 0.018 Uiso calc 1 . .
H H12B 0.383632 0.135900 0.357941 0.018 Uiso calc 1 . .
C C13 0.30529(12) 0.3856(4) 0.33819(19) 0.0154(4) Uani d 1 . .
H H13A 0.334174 0.494886 0.310626 0.018 Uiso calc 1 . .
H H13B 0.263473 0.323130 0.259703 0.018 Uiso calc 1 . .
O O14 0.27109(9) 0.4933(3) 0.41320(14) 0.0163(3) Uani d 1 . .
C C15 0.33036(12) 0.5800(4) 0.52921(19) 0.0148(4) Uani d 1 . .
H H15A 0.305701 0.652157 0.580629 0.018 Uiso calc 1 . .
H H15B 0.360713 0.692559 0.507110 0.018 Uiso calc 1 . .
C C16 0.38456(11) 0.4011(4) 0.60869(19) 0.0130(4) Uani d 1 . .
H H16A 0.424643 0.464628 0.688740 0.016 Uiso calc 1 . .
H H16B 0.354807 0.289658 0.632976 0.016 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
Au1 0.01062(6) 0.01299(6) 0.01400(6) 0.00095(5) 0.00659(4) 0.00242(5)
Br1 0.01822(15) 0.01134(14) 0.01438(14) 0.000 0.00487(12) 0.000
N11 0.0131(9) 0.0111(9) 0.0142(9) 0.0036(7) 0.0070(7) 0.0036(7)
C12 0.0175(11) 0.0129(11) 0.0165(10) -0.0027(9) 0.0079(9) -0.0040(9)
C13 0.0173(11) 0.0180(12) 0.0111(10) -0.0005(9) 0.0062(8) -0.0017(9)
O14 0.0121(7) 0.0216(8) 0.0146(7) 0.0032(7) 0.0049(6) 0.0006(7)
C15 0.0154(10) 0.0162(10) 0.0125(10) 0.0026(9) 0.0057(8) -0.0006(9)
C16 0.0120(10) 0.0173(11) 0.0110(9) 0.0011(9) 0.0060(8) 0.0012(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
N11 Au1 N11 5_666 . 180.00(7) y
C16 N11 C12 . . 107.83(16) y
C16 N11 Au1 . . 113.28(14) y
C12 N11 Au1 . . 114.42(13) y
C16 N11 H01 . . 107.2(15) ?
C12 N11 H01 . . 107.6(16) ?
Au1 N11 H01 . . 106.2(15) ?
N11 C12 C13 . . 109.65(18) ?
N11 C12 H12A . . 109.7 ?
C13 C12 H12A . . 109.7 ?
N11 C12 H12B . . 109.7 ?
C13 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
O14 C13 C12 . . 112.10(17) ?
O14 C13 H13A . . 109.2 ?
C12 C13 H13A . . 109.2 ?
O14 C13 H13B . . 109.2 ?
C12 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C13 O14 C15 . . 110.40(15) y
O14 C15 C16 . . 111.31(19) ?
O14 C15 H15A . . 109.4 ?
C16 C15 H15A . . 109.4 ?
O14 C15 H15B . . 109.4 ?
C16 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
N11 C16 C15 . . 109.18(16) ?
N11 C16 H16A . . 109.8 ?
C15 C16 H16A . . 109.8 ?
N11 C16 H16B . . 109.8 ?
C15 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.3 ?
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
Au1 N11 5_666 2.0598(18) ?
Au1 N11 . 2.0598(18) y
N11 C16 . 1.491(3) y
N11 C12 . 1.491(3) y
N11 H01 . 0.89(2) ?
C12 C13 . 1.508(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 O14 . 1.427(2) y
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
O14 C15 . 1.431(3) y
C15 C16 . 1.509(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
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
N11 H01 Br1 . 0.89(2) 2.46(2) 3.3056(18) 159.0(19) yes
C12 H12B Br1 5_656 0.99 2.94 3.860(2) 154.7 yes
C16 H16A Br1 1_565 0.99 2.98 3.717(2) 132.4 yes
C13 H13B O14 8_546 0.99 2.70 3.542(3) 143.7 yes
C15 H15A O14 7_566 0.99 2.61 3.446(3) 141.6 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
C16 N11 C12 C13 . . . . 58.0(2) ?
Au1 N11 C12 C13 . . . . -68.99(18) y
N11 C12 C13 O14 . . . . -58.0(2) ?
C12 C13 O14 C15 . . . . 57.3(2) ?
C13 O14 C15 C16 . . . . -58.2(2) ?
C12 N11 C16 C15 . . . . -59.1(2) ?
Au1 N11 C16 C15 . . . . 68.54(19) y
O14 C15 C16 N11 . . . . 60.1(2) ?

_cod_database_fobs_code 2022947