#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215285.hkl $
#------------------------------------------------------------------------------
#
# 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_2215285_Fobs
loop_
_publ_author_name
'Siero\'n, Les\/law'
_publ_section_title
;
 Bis(2-aminopyrimidin-1-ium) dichromate(VI)
;
_journal_coeditor_code           WK2074
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2336
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.429
_cell_angle_beta                 91.277
_cell_angle_gamma                108.319
_cell_length_a                   5.4580
_cell_length_b                   7.6080
_cell_length_c                   18.6840
_exptl_crystal_F_000             412.00
_reflns_d_resolution_high        0.7696
_[local]_cod_data_source_file    wk2074Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     t017639
_shelx_refln_list_code           4
_shelx_f_calc_maximum            123.83
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
1 0 0 9062.34 8665.28 111.71 o
2 0 0 36.08 18.49 0.44 o
3 0 0 188.65 208.15 1.56 o
4 0 0 0.00 0.47 0.14 o
5 0 0 133.83 131.43 1.69 o
6 0 0 150.77 148.88 2.00 o
-6 1 0 0.82 0.46 0.31 o
-5 1 0 736.85 745.96 5.74 o
-4 1 0 300.17 318.09 2.28 o
-3 1 0 736.06 804.45 5.27 o
-2 1 0 349.45 471.16 2.98 o
-1 1 0 6980.48 6789.15 120.05 o
0 1 0 41.06 53.79 1.03 o
1 1 0 281.54 257.49 1.79 o
2 1 0 29.35 36.50 0.63 o
3 1 0 24.35 26.99 0.42 o
4 1 0 99.96 98.87 1.12 o
5 1 0 132.21 130.12 1.61 o
6 1 0 153.42 149.84 2.07 o
-7 2 0 26.84 32.54 1.21 o
-6 2 0 605.91 614.37 6.13 o
-5 2 0 94.13 98.64 1.30 o
-4 2 0 359.25 386.33 3.48 o
-3 2 0 100.33 97.45 1.39 o
-2 2 0 2.30 8.02 0.22 o
-1 2 0 983.59 1059.87 6.98 o
0 2 0 3707.43 3849.55 31.74 o
1 2 0 780.36 627.60 3.71 o
2 2 0 742.70 644.45 4.62 o
3 2 0 696.92 688.13 4.50 o
4 2 0 105.69 96.23 1.15 o
5 2 0 83.17 86.41 1.30 o
6 2 0 3.24 3.90 0.59 o
-7 3 0 164.03 162.68 2.86 o
-6 3 0 1.25 1.50 0.36 o
-5 3 0 2.45 3.34 0.30 o
-4 3 0 363.41 374.19 2.60 o
-3 3 0 234.84 260.59 1.74 o
-2 3 0 174.41 205.88 1.46 o
-1 3 0 1109.90 1104.29 7.29 o
0 3 0 4574.62 4472.84 27.39 o
1 3 0 993.48 951.42 5.58 o
2 3 0 655.97 626.82 4.09 o
3 3 0 45.11 46.88 0.71 o
4 3 0 2.11 2.50 0.26 o
5 3 0 4.26 2.89 0.34 o
-7 4 0 33.97 32.61 1.21 o
-6 4 0 2.13 1.77 0.42 o
-5 4 0 15.45 15.85 0.49 o
-4 4 0 695.71 721.70 5.10 o
-3 4 0 1559.19 1612.16 10.63 o
-2 4 0 20.07 18.09 0.37 o
-1 4 0 3329.11 3492.69 20.13 o
0 4 0 2104.67 2181.20 12.43 o
1 4 0 1113.02 1185.91 6.97 o
2 4 0 14.66 12.06 0.36 o
3 4 0 173.94 175.61 1.71 o
4 4 0 2.31 2.15 0.28 o
5 4 0 10.38 9.52 0.53 o
-6 5 0 168.78 174.51 2.96 o
-5 5 0 593.77 593.64 6.13 o
-4 5 0 1489.40 1502.60 11.89 o
-3 5 0 188.34 204.38 1.93 o
-2 5 0 82.36 99.34 3.05 o
-1 5 0 64.23 73.36 0.81 o
0 5 0 492.85 532.71 3.33 o
1 5 0 1315.57 1321.59 7.80 o
2 5 0 968.24 962.47 6.69 o
3 5 0 174.06 171.55 2.11 o
4 5 0 12.16 14.67 0.55 o
-6 6 0 84.32 94.04 1.80 o
-5 6 0 232.72 240.89 3.12 o
-4 6 0 64.47 62.43 1.26 o
-3 6 0 227.60 217.00 2.36 o
-2 6 0 253.29 244.75 2.54 o
-1 6 0 8.71 7.73 0.39 o
0 6 0 707.51 716.63 6.31 o
1 6 0 887.63 908.83 7.75 o
2 6 0 563.96 542.83 4.50 o
3 6 0 122.95 120.21 1.60 o
-6 7 0 0.01 0.00 0.37 o
-5 7 0 4.57 4.26 0.48 o
-4 7 0 323.15 298.26 4.24 o
-3 7 0 173.23 188.02 2.23 o
-2 7 0 152.99 162.40 1.98 o
-1 7 0 10.84 11.93 0.89 o
0 7 0 4.86 4.23 0.42 o
1 7 0 3.53 5.53 0.48 o
2 7 0 2.00 2.67 0.41 o
3 7 0 20.74 21.21 1.28 o
-5 8 0 163.43 163.01 2.94 o
-4 8 0 191.30 204.76 2.88 o
-3 8 0 96.96 101.70 1.58 o
-2 8 0 46.33 50.14 1.06 o
-1 8 0 4.46 3.75 0.48 o
0 8 0 3.23 3.68 0.53 o
1 8 0 15.58 13.98 0.83 o
-4 9 0 5.61 5.13 0.65 o
-3 9 0 9.24 10.19 0.64 o
-2 9 0 119.36 109.53 1.86 o
-1 9 0 5.53 5.94 0.67 o
0 9 0 1.40 2.38 1.03 o
0 -9 1 158.98 157.68 2.93 o
1 -9 1 475.75 477.42 6.26 o
2 -9 1 195.86 200.28 2.84 o
3 -9 1 0.17 1.16 0.49 o
4 -9 1 4.94 5.13 0.63 o
-2 -8 1 1.10 0.47 0.57 o
-1 -8 1 53.68 52.22 1.51 o
0 -8 1 409.13 392.67 5.26 o
1 -8 1 0.08 0.36 0.27 o
2 -8 1 175.79 165.35 2.11 o
3 -8 1 222.15 209.51 4.03 o
4 -8 1 54.67 59.37 1.58 o
5 -8 1 4.70 4.63 0.61 o
-3 -7 1 23.30 21.29 0.89 o
-2 -7 1 1.19 0.85 0.35 o
-1 -7 1 109.78 109.32 1.82 o
0 -7 1 91.74 99.69 2.03 o
1 -7 1 177.85 185.15 2.17 o
2 -7 1 331.69 319.97 3.24 o
3 -7 1 44.51 47.18 0.99 o
4 -7 1 121.60 109.54 1.61 o
5 -7 1 3.34 3.91 0.57 o
6 -7 1 3.13 2.75 0.52 o
-3 -6 1 2.48 2.08 0.32 o
-2 -6 1 25.31 23.65 0.63 o
-1 -6 1 98.30 94.57 1.19 o
0 -6 1 745.91 766.94 8.82 o
1 -6 1 1284.36 1290.32 10.53 o
2 -6 1 252.91 263.66 4.75 o
3 -6 1 198.07 191.82 2.16 o
4 -6 1 29.53 29.86 0.82 o
5 -6 1 62.25 60.24 1.31 o
6 -6 1 41.02 41.94 1.18 o
-4 -5 1 149.67 149.52 2.14 o
-3 -5 1 41.60 42.60 0.77 o
-2 -5 1 250.76 257.27 2.21 o
-1 -5 1 593.01 632.92 4.20 o
0 -5 1 1680.34 1755.89 10.79 o
1 -5 1 0.26 0.89 0.13 o
2 -5 1 43.03 48.24 0.71 o
3 -5 1 674.34 709.82 5.43 o
4 -5 1 129.14 132.75 1.68 o
5 -5 1 75.47 72.57 1.39 o
6 -5 1 79.24 84.69 1.62 o
-5 -4 1 213.19 225.83 2.55 o
-4 -4 1 408.05 396.08 3.31 o
-3 -4 1 1264.88 1214.64 8.31 o
-2 -4 1 25.39 25.25 0.48 o
-1 -4 1 488.79 493.67 3.10 o
0 -4 1 32.88 27.73 0.59 o
1 -4 1 139.06 114.17 0.93 o
2 -4 1 4980.16 4949.67 42.00 o
3 -4 1 4698.01 4716.21 27.00 o
4 -4 1 863.97 857.18 5.95 o
5 -4 1 24.27 24.50 0.63 o
6 -4 1 7.23 7.41 0.52 o
7 -4 1 2.15 2.51 1.05 o
-5 -3 1 15.66 13.21 0.55 o
-4 -3 1 221.84 208.46 1.98 o
-3 -3 1 14.12 11.68 0.36 o
-2 -3 1 247.27 230.33 1.74 o
-1 -3 1 14.93 22.46 0.31 o
0 -3 1 17.55 35.31 0.71 o
1 -3 1 132.63 85.30 1.01 o
2 -3 1 1587.71 1578.60 9.02 o
3 -3 1 614.08 522.58 3.21 o
4 -3 1 149.41 154.39 1.29 o
5 -3 1 12.47 12.10 0.45 o
6 -3 1 58.66 57.42 1.21 o
7 -3 1 23.42 23.08 1.35 o
-6 -2 1 68.56 71.08 1.83 o
-5 -2 1 39.13 42.62 0.88 o
-4 -2 1 78.85 79.68 1.11 o
-3 -2 1 1051.95 1045.59 7.40 o
-2 -2 1 1257.92 1271.40 7.80 o
-1 -2 1 105.86 87.66 0.67 o
0 -2 1 163.33 174.68 1.26 o
1 -2 1 1245.23 1312.92 8.63 o
2 -2 1 106.89 136.35 1.00 o
3 -2 1 393.53 382.68 2.57 o
4 -2 1 594.11 594.74 4.20 o
5 -2 1 189.65 202.05 1.98 o
6 -2 1 94.39 97.06 1.89 o
7 -2 1 36.22 35.34 1.26 o
-6 -1 1 27.55 27.32 0.83 o
-5 -1 1 254.38 248.47 2.69 o
-4 -1 1 2295.49 2302.46 14.06 o
-3 -1 1 956.42 892.11 5.64 o
-2 -1 1 3.49 1.38 0.11 o
-1 -1 1 14.09 8.67 0.19 o
0 -1 1 47.67 36.76 0.54 o
1 -1 1 90.14 85.92 0.72 o
2 -1 1 5496.50 5424.88 33.08 o
3 -1 1 2981.57 2856.42 17.23 o
4 -1 1 1158.28 1182.64 7.39 o
5 -1 1 3.50 3.60 0.33 o
6 -1 1 15.66 14.16 0.58 o
-6 0 1 2.09 2.12 0.43 o
-5 0 1 366.51 358.47 3.46 o
-4 0 1 245.81 238.95 1.97 o
-3 0 1 90.31 94.83 0.79 o
-2 0 1 887.51 924.10 5.36 o
-1 0 1 0.86 0.62 0.22 o
0 0 1 12.25 0.00 0.01 o
1 0 1 3590.28 3699.82 22.62 o
2 0 1 3334.02 3196.50 18.55 o
3 0 1 3232.83 3244.47 18.69 o
4 0 1 37.89 39.77 0.57 o
5 0 1 1.19 0.72 0.25 o
6 0 1 4.84 5.22 0.44 o
-6 1 1 70.05 67.46 1.19 o
-5 1 1 30.98 34.59 0.93 o
-4 1 1 583.78 581.88 4.10 o
-3 1 1 1737.71 1633.64 9.90 o
-2 1 1 8406.29 8128.32 49.05 o
-1 1 1 4200.95 4466.36 31.59 o
0 1 1 4.96 3.04 0.16 o
1 1 1 2882.72 2979.84 18.45 o
2 1 1 143.68 150.68 1.07 o
3 1 1 499.89 478.44 3.21 o
4 1 1 461.94 438.95 3.36 o
5 1 1 20.06 19.74 0.59 o
6 1 1 25.49 24.84 0.82 o
-7 2 1 5.27 4.63 0.60 o
-6 2 1 55.40 52.81 1.04 o
-5 2 1 105.79 111.16 1.29 o
-4 2 1 886.90 866.77 5.50 o
-3 2 1 2157.25 2072.00 12.49 o
-2 2 1 5523.00 5432.47 33.31 o
-1 2 1 8334.57 8404.58 106.25 o
0 2 1 51.75 47.58 0.41 o
1 2 1 159.29 183.19 1.23 o
2 2 1 33.74 51.59 0.51 o
3 2 1 2627.31 2567.13 16.63 o
4 2 1 925.31 926.45 6.52 o
5 2 1 287.10 283.82 2.82 o
6 2 1 52.70 54.68 1.41 o
-7 3 1 203.06 200.19 3.54 o
-6 3 1 147.17 148.70 2.15 o
-5 3 1 75.12 79.06 1.18 o
-4 3 1 3.71 3.66 0.23 o
-3 3 1 55.18 57.27 0.60 o
-2 3 1 752.73 738.44 4.65 o
-1 3 1 43.90 22.39 0.34 o
0 3 1 259.96 230.61 1.50 o
1 3 1 470.54 497.15 3.06 o
2 3 1 1033.14 989.61 6.23 o
3 3 1 363.43 363.11 2.87 o
4 3 1 56.56 61.70 0.93 o
5 3 1 0.15 0.17 0.23 o
-7 4 1 2.60 1.91 0.51 o
-6 4 1 4.90 5.82 0.61 o
-5 4 1 274.44 268.82 2.53 o
-4 4 1 218.21 200.28 1.92 o
-3 4 1 2467.21 2443.54 15.89 o
-2 4 1 2264.39 2148.84 15.89 o
-1 4 1 3119.15 3129.23 19.08 o
0 4 1 629.05 589.33 3.58 o
1 4 1 471.64 504.45 3.17 o
2 4 1 27.21 28.24 0.53 o
3 4 1 82.58 77.92 1.02 o
4 4 1 65.17 59.55 0.97 o
5 4 1 80.90 73.79 1.29 o
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-5 5 1 0.03 0.24 0.26 o
-4 5 1 580.16 563.73 5.02 o
-3 5 1 751.64 739.38 6.77 o
-2 5 1 1279.69 1288.89 9.37 o
-1 5 1 576.70 571.57 4.12 o
0 5 1 153.19 153.95 1.20 o
1 5 1 74.66 69.15 0.78 o
2 5 1 10.62 11.90 0.39 o
3 5 1 237.43 230.93 2.18 o
4 5 1 228.67 208.79 2.17 o
-6 6 1 124.08 124.05 2.13 o
-5 6 1 20.86 19.47 0.77 o
-4 6 1 1.01 0.20 0.27 o
-3 6 1 109.46 103.37 1.43 o
-2 6 1 15.66 18.00 0.55 o
-1 6 1 132.44 133.90 1.72 o
0 6 1 719.41 721.85 5.14 o
1 6 1 204.14 201.74 2.01 o
2 6 1 1.68 2.83 0.54 o
3 6 1 48.72 47.77 0.97 o
-6 7 1 16.48 13.23 0.76 o
-5 7 1 24.77 21.14 0.85 o
-4 7 1 0.93 1.94 0.37 o
-3 7 1 97.40 94.71 1.43 o
-2 7 1 456.14 470.57 4.44 o
-1 7 1 1168.18 1201.16 12.74 o
0 7 1 269.05 276.76 3.48 o
1 7 1 3.35 3.50 0.42 o
2 7 1 21.18 19.72 0.80 o
-5 8 1 7.65 9.48 0.82 o
-4 8 1 16.73 14.97 0.82 o
-3 8 1 164.78 156.80 2.49 o
-2 8 1 240.77 248.63 3.06 o
-1 8 1 95.72 98.48 1.77 o
0 8 1 1.78 2.01 0.46 o
1 8 1 16.21 14.84 0.86 o
-4 9 1 22.34 25.62 1.57 o
-3 9 1 0.91 1.15 0.36 o
-2 9 1 2.34 3.17 0.61 o
-1 9 1 94.31 87.39 2.05 o
0 9 1 142.54 146.78 4.92 o
0 -9 2 69.52 72.47 1.87 o
1 -9 2 0.12 3.00 0.69 o
2 -9 2 199.53 195.77 2.79 o
3 -9 2 236.55 241.74 3.23 o
4 -9 2 55.46 56.05 1.62 o
-2 -8 2 192.81 187.74 3.90 o
-1 -8 2 318.81 307.79 4.46 o
0 -8 2 474.67 458.24 8.21 o
1 -8 2 16.91 15.64 0.61 o
2 -8 2 32.58 29.71 0.81 o
3 -8 2 1.14 1.60 0.36 o
4 -8 2 252.29 236.62 3.10 o
5 -8 2 272.90 272.81 4.11 o
-3 -7 2 105.69 108.94 1.95 o
-2 -7 2 66.59 68.79 1.63 o
-1 -7 2 152.67 143.46 2.11 o
0 -7 2 28.48 32.38 0.79 o
1 -7 2 28.51 28.74 0.73 o
2 -7 2 29.64 32.51 0.78 o
3 -7 2 304.66 295.04 3.08 o
4 -7 2 325.79 330.74 3.81 o
5 -7 2 173.80 180.59 3.57 o
6 -7 2 16.97 19.61 1.21 o
-3 -6 2 8.38 6.68 0.47 o
-2 -6 2 137.26 134.91 1.79 o
-1 -6 2 350.16 368.40 3.53 o
0 -6 2 487.67 512.80 4.18 o
1 -6 2 5.26 5.01 0.31 o
2 -6 2 6.62 6.88 0.54 o
3 -6 2 237.00 235.77 2.50 o
4 -6 2 32.58 33.04 0.88 o
5 -6 2 20.41 25.10 1.08 o
6 -6 2 78.55 76.36 1.79 o
-4 -5 2 23.04 22.29 0.64 o
-3 -5 2 181.67 185.98 1.84 o
-2 -5 2 707.18 712.67 5.10 o
-1 -5 2 1606.59 1578.93 9.75 o
0 -5 2 583.32 589.35 3.89 o
1 -5 2 240.53 227.11 1.68 o
2 -5 2 278.70 275.04 2.39 o
3 -5 2 42.33 41.07 0.78 o
4 -5 2 184.41 198.05 2.20 o
5 -5 2 440.46 438.31 4.74 o
6 -5 2 247.64 262.99 3.35 o
-5 -4 2 1.77 2.64 0.39 o
-4 -4 2 1.70 1.95 0.41 o
-3 -4 2 165.78 158.69 1.59 o
-2 -4 2 305.97 305.85 2.26 o
-1 -4 2 584.85 610.99 3.75 o
0 -4 2 7.66 7.45 0.31 o
1 -4 2 552.30 548.24 3.75 o
2 -4 2 138.21 144.79 3.00 o
3 -4 2 38.00 33.25 0.56 o
4 -4 2 453.31 463.28 3.44 o
5 -4 2 270.31 280.14 2.57 o
6 -4 2 251.92 256.07 3.58 o
7 -4 2 33.49 40.13 2.47 o
-5 -3 2 65.57 62.85 1.13 o
-4 -3 2 6.75 8.58 0.41 o
-3 -3 2 33.98 31.39 0.57 o
-2 -3 2 417.97 452.11 3.05 o
-1 -3 2 236.23 178.22 1.25 o
0 -3 2 3573.96 3478.83 21.41 o
1 -3 2 7313.23 7652.38 66.02 o
2 -3 2 1700.67 1811.82 10.37 o
3 -3 2 2000.12 2133.85 12.85 o
4 -3 2 218.38 233.35 1.91 o
5 -3 2 16.68 20.35 0.52 o
6 -3 2 180.15 176.52 2.36 o
7 -3 2 67.93 68.60 1.72 o
-6 -2 2 31.91 33.99 1.09 o
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-4 -2 2 32.77 31.52 0.60 o
-3 -2 2 3.47 2.95 0.19 o
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1 -2 2 4241.59 4127.80 27.02 o
2 -2 2 685.43 783.42 4.83 o
3 -2 2 8.37 5.97 0.20 o
4 -2 2 39.60 46.24 0.69 o
5 -2 2 576.07 600.15 4.78 o
6 -2 2 407.73 423.38 4.57 o
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-5 -1 2 89.50 88.20 1.36 o
-4 -1 2 183.89 193.22 1.62 o
-3 -1 2 386.94 372.34 2.58 o
-2 -1 2 1.15 2.88 0.24 o
-1 -1 2 4109.18 4037.44 28.89 o
0 -1 2 1623.58 1506.26 14.20 o
1 -1 2 2818.66 2791.99 19.92 o
2 -1 2 181.08 256.69 1.73 o
3 -1 2 84.89 117.96 0.99 o
4 -1 2 6.63 6.96 0.42 o
5 -1 2 108.78 112.73 1.50 o
6 -1 2 57.04 62.93 1.17 o
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-5 0 2 10.03 10.95 0.49 o
-4 0 2 168.06 165.20 1.49 o
-3 0 2 631.75 698.68 4.43 o
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1 0 2 2446.64 2463.44 17.58 o
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3 0 2 60.43 52.47 0.57 o
4 0 2 0.46 0.00 0.18 o
5 0 2 0.66 0.64 0.32 o
6 0 2 0.03 0.00 0.25 o
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-5 1 2 1.68 1.87 0.24 o
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-3 1 2 704.91 757.02 4.75 o
-2 1 2 933.58 1212.75 9.96 o
-1 1 2 1287.72 1306.76 10.34 o
0 1 2 4896.94 5190.29 39.92 o
2 1 2 151.93 134.82 0.99 o
3 1 2 95.63 93.67 0.89 o
4 1 2 436.29 426.25 3.29 o
5 1 2 72.76 71.54 1.03 o
6 1 2 143.92 139.66 1.99 o
-7 2 2 10.35 12.73 1.38 o
-6 2 2 1.73 2.47 0.35 o
-5 2 2 4.66 6.41 0.76 o
-4 2 2 591.77 618.25 4.34 o
-3 2 2 1397.04 1526.62 10.50 o
-2 2 2 153.96 151.76 1.19 o
-1 2 2 9331.75 9362.05 98.58 o
0 2 2 810.33 917.37 5.31 o
1 2 2 749.88 764.97 4.50 o
2 2 2 441.84 430.76 2.97 o
3 2 2 170.48 158.40 1.48 o
4 2 2 85.08 86.59 1.09 o
5 2 2 9.93 11.83 0.47 o
6 2 2 66.46 72.89 1.64 o
-7 3 2 180.87 184.57 3.13 o
-6 3 2 400.05 407.89 4.44 o
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-4 3 2 350.45 347.46 2.69 o
-3 3 2 298.23 312.29 2.03 o
-2 3 2 321.83 356.81 2.59 o
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0 3 2 831.91 756.04 4.45 o
1 3 2 3642.35 3464.40 20.04 o
2 3 2 1339.74 1313.31 8.18 o
3 3 2 1.43 1.35 0.20 o
4 3 2 0.15 0.61 0.27 o
5 3 2 5.44 5.94 0.39 o
-7 4 2 81.57 83.06 1.68 o
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