#------------------------------------------------------------------------------
#$Date: 2016-04-02 20:32:22 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180747 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/68/2006865.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_2006865_Fobs
loop_
_publ_author_name
'Corzo-Su\'arez, R.'
'Garc\'ia-Granda, S.'
'D\'iaz, I.'
'Fern\'andez-Herrero, V.'
'Mart\'inez, J. L.'
_publ_section_title
;
 Redetermination of Bis(2-aminopyrimidinium) Tetrabromocopper(II) at
 200 and 100K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1786
_journal_page_last               1789
_journal_volume                  53
_journal_year                    1997
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.553
_cell_angle_gamma                90.000
_cell_length_a                   7.2871
_cell_length_b                   13.7791
_cell_length_c                   7.4146
_exptl_crystal_F_000             542.00
_reflns_d_resolution_high        0.6201
_cod_data_source_file            na1316Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' SHELXL on I'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            233.26
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 12809.98 12381.06 123.48 o
2 0 0 16331.89 16473.53 483.74 o
3 0 0 4196.85 4389.49 240.08 o
4 0 0 8128.39 7503.19 464.01 o
5 0 0 8086.20 7962.13 400.77 o
6 0 0 556.45 529.71 49.33 o
7 0 0 1104.61 1000.66 53.27 o
8 0 0 1227.13 1101.33 66.89 o
9 0 0 723.70 759.40 74.57 o
10 0 0 369.19 344.53 141.26 o
11 0 0 844.86 779.53 271.02 o
1 1 0 40.56 113.64 5.23 o
2 1 0 1586.55 1706.76 27.21 o
3 1 0 1427.98 1551.90 29.65 o
4 1 0 260.58 309.80 45.18 o
5 1 0 322.04 336.43 22.21 o
6 1 0 2.23 -53.32 53.32 o
7 1 0 2.15 -3.39 70.27 o
8 1 0 455.92 503.03 46.00 o
9 1 0 33.49 7.07 73.91 o
10 1 0 45.23 42.13 122.03 o
11 1 0 336.34 186.98 153.53 o
0 2 0 19820.93 18623.34 157.11 o
1 2 0 7531.19 8019.77 126.61 o
2 2 0 11447.83 11753.74 92.05 o
3 2 0 420.37 458.25 13.81 o
4 2 0 5585.51 5072.17 140.40 o
5 2 0 2709.50 2385.29 36.00 o
6 2 0 505.47 470.06 27.28 o
7 2 0 1846.89 1593.84 44.93 o
8 2 0 392.80 412.53 49.11 o
9 2 0 352.03 186.24 111.83 o
10 2 0 210.06 261.67 79.24 o
11 2 0 669.84 651.40 103.33 o
1 3 0 37371.40 38322.48 2221.97 o
2 3 0 5126.35 5540.24 97.40 o
3 3 0 8870.79 9010.43 230.66 o
4 3 0 4582.05 4860.45 106.73 o
5 3 0 120.03 188.30 27.79 o
6 3 0 221.30 207.23 34.00 o
7 3 0 79.21 83.34 106.73 o
8 3 0 511.57 483.80 57.63 o
9 3 0 561.72 539.95 77.17 o
10 3 0 828.82 864.29 99.04 o
11 3 0 663.59 590.03 91.36 o
0 4 0 11635.46 12138.60 211.67 o
1 4 0 7376.15 7771.41 639.80 o
2 4 0 2960.89 3438.00 112.71 o
3 4 0 141.78 105.25 27.22 o
4 4 0 1587.08 1712.44 42.78 o
5 4 0 429.95 423.14 33.33 o
6 4 0 1383.92 1412.15 52.14 o
7 4 0 1125.33 1221.72 59.93 o
8 4 0 193.94 51.58 221.24 o
9 4 0 3.98 23.83 158.61 o
10 4 0 0.54 -130.19 178.60 o
11 4 0 126.80 68.45 204.28 o
1 5 0 54411.39 52476.28 2877.31 o
2 5 0 3846.58 4231.99 200.91 o
3 5 0 10283.23 10678.79 370.43 o
4 5 0 4554.45 4515.00 87.58 o
5 5 0 242.50 275.86 35.80 o
6 5 0 948.76 949.99 67.42 o
7 5 0 49.29 135.85 104.34 o
8 5 0 1218.91 1159.49 75.15 o
9 5 0 246.60 379.79 137.08 o
10 5 0 944.76 917.78 278.34 o
11 5 0 858.33 1002.15 326.33 o
0 6 0 897.59 969.57 43.65 o
1 6 0 192.07 233.86 25.56 o
2 6 0 4260.39 4314.89 159.50 o
3 6 0 3732.81 3937.60 78.64 o
4 6 0 96.29 226.11 76.99 o
5 6 0 1510.44 1510.29 48.96 o
6 6 0 853.55 864.74 50.08 o
7 6 0 5.64 -13.32 109.39 o
8 6 0 2.82 -71.37 129.26 o
9 6 0 435.33 490.99 71.04 o
10 6 0 826.56 625.20 115.25 o
11 6 0 3.04 67.70 205.35 o
1 7 0 8264.00 8430.19 186.86 o
2 7 0 3375.79 3704.14 119.59 o
3 7 0 2154.56 2133.68 58.45 o
4 7 0 1895.04 1995.02 51.93 o
5 7 0 12.46 36.11 88.50 o
6 7 0 740.24 761.54 52.39 o
7 7 0 42.19 104.43 114.08 o
8 7 0 408.94 381.11 176.54 o
9 7 0 185.22 174.41 160.98 o
10 7 0 528.46 736.70 294.04 o
0 8 0 11298.64 11421.66 314.22 o
1 8 0 79.12 49.94 81.17 o
2 8 0 25612.61 26409.24 1715.06 o
3 8 0 5826.09 5921.65 126.07 o
4 8 0 219.15 252.93 38.43 o
5 8 0 176.42 121.83 92.19 o
6 8 0 936.29 937.69 71.75 o
7 8 0 26.48 181.96 113.88 o
8 8 0 1.75 -70.27 239.18 o
9 8 0 1374.64 1388.39 89.95 o
10 8 0 731.95 781.09 109.72 o
1 9 0 11.14 50.20 80.69 o
2 9 0 153.76 122.88 76.09 o
3 9 0 0.89 70.06 91.49 o
4 9 0 123.29 174.52 76.99 o
5 9 0 303.11 220.37 117.20 o
6 9 0 30.45 -26.12 112.67 o
7 9 0 144.63 255.99 68.31 o
8 9 0 112.14 -77.63 151.12 o
9 9 0 110.08 337.11 169.04 o
10 9 0 47.68 -28.18 124.50 o
0 10 0 18182.20 16710.19 436.80 o
1 10 0 4.74 87.63 81.00 o
2 10 0 14714.73 14247.69 947.45 o
3 10 0 6695.23 6515.60 281.48 o
4 10 0 64.15 11.70 95.73 o
5 10 0 86.67 133.96 53.03 o
6 10 0 156.01 232.30 57.23 o
7 10 0 2.54 -46.06 80.49 o
8 10 0 0.14 -15.93 145.61 o
9 10 0 1267.03 1332.17 105.59 o
10 10 0 781.71 1001.61 124.51 o
1 11 0 1885.08 1748.02 62.66 o
2 11 0 313.85 490.18 46.44 o
3 11 0 1913.97 1884.59 101.50 o
4 11 0 2.43 6.13 103.74 o
5 11 0 811.49 782.82 60.88 o
6 11 0 1.27 103.96 115.74 o
7 11 0 67.48 150.28 141.89 o
8 11 0 264.32 301.68 165.55 o
9 11 0 162.52 254.42 184.28 o
10 11 0 18.48 -59.95 245.76 o
0 12 0 244.18 327.67 69.66 o
1 12 0 12.95 -53.59 195.98 o
2 12 0 3584.36 3733.61 272.07 o
3 12 0 2272.37 2354.73 156.06 o
4 12 0 62.60 -36.46 104.80 o
5 12 0 60.79 53.66 121.97 o
6 12 0 0.41 -89.98 130.89 o
7 12 0 57.81 85.81 153.76 o
8 12 0 219.43 -76.05 170.82 o
9 12 0 619.76 554.81 133.62 o
1 13 0 10915.97 10231.79 288.81 o
2 13 0 917.38 826.50 136.78 o
3 13 0 2055.28 2111.79 114.95 o
4 13 0 1198.90 1171.06 70.82 o
5 13 0 243.47 184.74 76.28 o
6 13 0 47.86 -145.47 145.47 o
7 13 0 28.58 184.86 152.81 o
8 13 0 256.13 212.92 99.41 o
9 13 0 301.03 232.39 136.50 o
0 14 0 26.58 152.48 186.86 o
1 14 0 153.72 206.37 76.09 o
2 14 0 31.89 118.89 124.51 o
3 14 0 926.96 1047.60 109.13 o
4 14 0 1048.61 1142.26 76.21 o
5 14 0 30.86 -5.22 176.24 o
6 14 0 56.82 110.40 150.69 o
7 14 0 48.83 147.01 166.14 o
8 14 0 289.98 404.78 149.34 o
1 15 0 4639.23 4402.75 162.64 o
2 15 0 794.02 632.00 72.92 o
3 15 0 1217.73 1190.88 178.04 o
4 15 0 468.59 528.89 205.10 o
5 15 0 14.12 -76.58 156.69 o
6 15 0 52.38 -95.15 162.43 o
7 15 0 9.35 -114.67 171.66 o
8 15 0 367.99 83.78 432.91 o
0 16 0 2689.12 2637.84 154.27 o
1 16 0 289.08 275.56 85.98 o
2 16 0 475.18 474.55 86.25 o
3 16 0 11.47 -20.90 151.75 o
4 16 0 1095.01 1160.00 88.35 o
5 16 0 33.52 55.77 97.07 o
6 16 0 30.61 287.15 157.54 o
7 16 0 168.82 195.60 397.93 o
8 16 0 225.01 292.59 133.04 o
1 17 0 386.23 172.67 180.95 o
2 17 0 528.21 600.46 107.63 o
3 17 0 12.03 -160.81 170.49 o
4 17 0 127.06 -66.45 177.94 o
5 17 0 34.71 -173.74 183.23 o
6 17 0 43.54 208.66 139.47 o
7 17 0 196.61 41.62 211.98 o
0 18 0 4790.21 4546.18 203.60 o
1 18 0 316.69 264.58 136.18 o
2 18 0 1271.38 1152.11 96.27 o
3 18 0 56.18 39.21 175.09 o
4 18 0 553.47 628.06 79.73 o
5 18 0 579.05 953.72 202.70 o
6 18 0 3.28 -88.96 197.40 o
1 19 0 11.44 223.01 181.99 o
2 19 0 12.94 19.99 113.84 o
3 19 0 148.70 30.90 194.61 o
4 19 0 39.26 66.27 197.22 o
5 19 0 223.36 315.82 107.31 o
6 19 0 50.20 206.59 286.42 o
0 20 0 1515.92 1350.46 158.75 o
1 20 0 181.96 268.21 196.34 o
2 20 0 335.76 307.78 212.37 o
3 20 0 167.29 156.21 212.36 o
4 20 0 107.65 -219.90 219.90 o
5 20 0 59.00 -43.34 397.33 o
1 21 0 464.40 3.21 343.82 o
2 21 0 12.15 -96.65 197.77 o
3 21 0 395.91 304.40 222.85 o
0 22 0 136.05 -23.92 368.93 o
1 22 0 165.54 65.30 426.04 o
-11 1 1 20.52 -106.21 415.87 o
-10 1 1 573.73 261.54 188.35 o
-9 1 1 2753.90 2530.77 127.51 o
-8 1 1 1.48 86.56 110.86 o
-7 1 1 5697.45 4912.02 98.88 o
-6 1 1 7.58 7.39 73.04 o
-5 1 1 23546.56 20484.72 298.37 o
-4 1 1 16443.61 14991.81 203.92 o
-3 1 1 1448.90 1401.89 30.75 o
-2 1 1 4162.07 4273.19 76.29 o
-1 1 1 4272.25 4620.38 368.93 o
0 1 1 4664.45 5185.26 573.73 o
1 1 1 1470.15 1793.37 65.48 o
2 1 1 15606.85 16269.64 310.04 o
3 1 1 14713.77 15267.80 197.02 o
4 1 1 1423.85 1575.40 56.66 o
5 1 1 8102.71 8024.86 163.27 o
6 1 1 1720.40 1722.08 59.87 o
7 1 1 11987.72 10886.70 217.60 o
8 1 1 1173.79 1212.54 71.85 o
9 1 1 846.34 879.41 78.40 o
10 1 1 95.19 -45.05 188.54 o
11 1 1 372.58 221.59 256.67 o
-11 2 1 5.70 -216.27 216.27 o
-10 2 1 302.18 124.83 82.56 o
-9 2 1 144.55 56.02 143.23 o
-8 2 1 1882.86 1864.19 95.07 o
-7 2 1 95.66 49.12 93.58 o
-6 2 1 4927.35 4239.35 90.59 o
-5 2 1 2204.84 2008.62 45.94 o
-4 2 1 6521.00 6038.95 119.29 o
-3 2 1 6308.86 6278.37 129.46 o
-2 2 1 1105.93 1079.39 24.07 o
-1 2 1 2256.25 2347.17 147.39 o
0 2 1 51.10 26.93 27.95 o
1 2 1 215.20 343.95 16.02 o
2 2 1 1132.92 1208.23 26.42 o
3 2 1 2416.53 2559.54 53.49 o
4 2 1 4461.78 4249.43 118.39 o
5 2 1 522.86 504.90 34.56 o
6 2 1 5556.27 5380.65 111.81 o
7 2 1 180.73 150.10 113.88 o
8 2 1 2100.63 1816.18 119.74 o
9 2 1 206.68 99.11 97.34 o
10 2 1 231.64 299.53 179.90 o
11 2 1 47.31 109.02 300.32 o
-11 3 1 0.50 -211.07 301.66 o
-10 3 1 354.28 148.29 259.81 o
-9 3 1 1117.39 1205.76 109.13 o
-8 3 1 64.15 45.44 156.96 o
-7 3 1 676.38 592.27 78.33 o
-6 3 1 3.63 -31.09 49.33 o
-5 3 1 8798.70 7933.84 224.53 o
-4 3 1 9453.19 9238.86 232.90 o
-3 3 1 4.14 -40.96 55.31 o
-2 3 1 115.10 203.00 22.72 o
-1 3 1 2276.62 2301.79 69.66 o
0 3 1 4805.56 4684.01 111.82 o
1 3 1 3957.62 4218.21 114.51 o
2 3 1 9167.80 9513.62 189.55 o
3 3 1 6677.24 7004.34 186.56 o
4 3 1 18.10 -64.28 81.92 o
5 3 1 978.94 896.02 63.38 o
6 3 1 621.33 616.48 63.68 o
7 3 1 5152.34 4771.61 146.80 o
8 3 1 1040.63 1186.03 105.54 o
9 3 1 104.16 -28.70 224.83 o
10 3 1 0.98 -171.31 291.50 o
11 3 1 42.04 238.88 308.54 o
-11 4 1 37.21 368.63 289.70 o
-10 4 1 228.74 99.56 247.25 o
-9 4 1 292.97 299.27 77.43 o
-8 4 1 4700.03 3950.33 157.26 o
-7 4 1 18.89 0.00 140.52 o
-6 4 1 13699.07 12493.48 326.18 o
-5 4 1 2872.93 2785.23 84.91 o
-4 4 1 11015.38 10431.46 276.85 o
-3 4 1 11015.06 10848.83 225.72 o
-2 4 1 2974.51 3058.49 87.00 o
-1 4 1 6072.25 6570.23 143.51 o
0 4 1 0.21 192.54 21.53 o
1 4 1 1299.84 1585.45 48.43 o
2 4 1 2080.91 2334.38 68.46 o
3 4 1 5283.29 5327.10 156.96 o
4 4 1 10269.53 10189.29 280.44 o
5 4 1 1931.25 1986.97 73.25 o
6 4 1 11226.88 11247.96 307.34 o
7 4 1 4.51 162.04 145.90 o
8 4 1 3723.54 3586.18 145.30 o
9 4 1 450.51 496.59 85.81 o
10 4 1 633.92 480.45 293.29 o
11 4 1 110.29 229.01 152.18 o
-11 5 1 230.89 116.60 297.48 o
-10 5 1 142.54 211.67 88.20 o
-9 5 1 12.90 14.35 216.76 o
-8 5 1 143.41 119.89 167.72 o
-7 5 1 629.87 614.99 78.33 o
-6 5 1 985.21 1007.24 68.17 o
-5 5 1 224.57 142.91 105.84 o
-4 5 1 733.91 697.20 45.14 o
-3 5 1 2476.51 2394.77 70.26 o
-2 5 1 1316.35 1220.71 40.36 o
-1 5 1 252.78 228.42 24.81 o
0 5 1 1481.27 1756.47 52.32 o
1 5 1 2890.48 3152.67 101.35 o
2 5 1 1004.38 1057.77 35.58 o
3 5 1 98.42 93.58 73.55 o
4 5 1 813.68 886.45 52.02 o
5 5 1 1527.05 1600.70 67.87 o
6 5 1 463.44 -68.46 153.37 o
7 5 1 0.01 -160.25 160.25 o
8 5 1 102.07 -73.85 185.66 o
9 5 1 379.29 191.64 253.23 o
10 5 1 95.35 360.26 133.94 o
11 5 1 18.38 256.22 150.08 o
-11 6 1 8.51 -297.48 297.48 o
-10 6 1 168.69 376.11 243.06 o
-9 6 1 338.75 280.14 208.09 o
-8 6 1 3178.34 2736.50 155.17 o
-7 6 1 25.41 105.24 140.52 o
-6 6 1 7072.70 6082.30 207.79 o
-5 6 1 1832.72 1730.45 73.85 o
-4 6 1 7970.66 7739.81 220.04 o
-3 6 1 8632.55 8407.12 245.46 o
-2 6 1 406.23 421.25 38.57 o
-1 6 1 2164.82 2286.54 66.97 o
0 6 1 20.02 92.98 78.03 o
1 6 1 1226.67 1247.91 40.66 o
2 6 1 611.80 673.59 36.18 o
3 6 1 5302.10 5567.17 174.00 o
4 6 1 6885.12 6997.46 205.39 o
5 6 1 1995.16 1880.54 71.75 o
6 6 1 9576.48 9312.11 265.19 o
7 6 1 125.85 111.52 64.28 o
8 6 1 2808.48 2663.85 136.63 o
9 6 1 319.75 397.33 102.25 o
10 6 1 341.11 531.57 115.10 o
-11 7 1 281.76 482.84 311.53 o
-10 7 1 0.24 -272.36 272.36 o
-9 7 1 337.35 425.14 93.88 o
-8 7 1 277.82 91.49 210.18 o
-7 7 1 5714.29 5352.81 156.66 o
-6 7 1 1817.19 2032.42 90.29 o
-5 7 1 2983.58 2851.30 92.68 o
-4 7 1 900.49 1007.24 57.40 o
-3 7 1 8612.92 8559.29 217.95 o
-2 7 1 9462.58 10167.17 260.11 o
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0 7 1 797.30 849.68 49.63 o
1 7 1 4920.36 4634.38 136.33 o
2 7 1 103.50 107.03 72.05 o
3 7 1 331.80 382.39 38.87 o
4 7 1 3552.20 3539.24 108.53 o
5 7 1 8907.49 8413.40 228.42 o
6 7 1 353.27 154.27 150.68 o
7 7 1 1498.22 1258.68 94.48 o
8 7 1 1.49 -127.96 196.72 o
9 7 1 1639.78 1552.57 131.85 o
10 7 1 287.03 88.20 292.40 o
-10 8 1 12.36 180.28 240.37 o
-9 8 1 166.99 -110.92 225.43 o
-8 8 1 390.87 191.64 207.49 o
-7 8 1 1.05 -58.90 160.85 o
-6 8 1 1646.02 1730.16 88.79 o
-5 8 1 1338.71 1440.45 78.03 o
-4 8 1 937.61 896.02 63.38 o
-3 8 1 2123.24 2208.81 78.03 o
-2 8 1 17.53 -90.29 90.29 o
-1 8 1 749.25 872.40 53.22 o
0 8 1 1031.81 1086.17 68.17 o
1 8 1 585.73 567.75 50.23 o
2 8 1 27.34 -26.91 86.40 o
3 8 1 1221.57 1238.94 60.69 o
4 8 1 747.37 658.34 53.82 o
5 8 1 208.55 269.08 54.41 o
6 8 1 1305.29 1152.24 90.89 o
7 8 1 84.84 70.26 55.61 o
8 8 1 411.98 536.06 83.71 o
9 8 1 95.94 153.97 240.37 o
10 8 1 12.74 395.24 262.80 o
-10 9 1 0.89 -241.57 272.36 o
-9 9 1 466.01 65.77 260.41 o
-8 9 1 519.59 516.33 105.84 o
-7 9 1 7734.94 7590.92 242.77 o
-6 9 1 998.86 853.27 90.89 o
-5 9 1 4919.85 4755.16 130.95 o
-4 9 1 1409.37 1408.16 70.86 o
-3 9 1 7000.23 7389.11 224.53 o
-2 9 1 9291.67 9625.43 252.33 o
-1 9 1 20.54 14.95 104.94 o
0 9 1 50.09 -81.02 124.37 o
1 9 1 897.22 854.76 58.90 o
2 9 1 511.93 445.47 55.01 o
3 9 1 1137.98 1168.68 61.59 o
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5 9 1 10518.90 11205.80 329.47 o
6 9 1 23.29 -10.17 144.10 o
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10 9 1 498.99 202.70 284.62 o
-10 10 1 186.69 90.89 144.70 o
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-8 10 1 64.02 -224.53 224.53 o
-7 10 1 1.30 78.93 203.90 o
-6 10 1 543.91 550.71 86.40 o
-5 10 1 402.74 101.95 166.83 o
-4 10 1 230.83 136.93 145.60 o
-3 10 1 4.39 150.38 110.32 o
-2 10 1 760.99 846.09 62.49 o
-1 10 1 12.94 -34.08 124.07 o
0 10 1 469.96 426.93 69.96 o
1 10 1 13.90 -38.57 133.34 o
2 10 1 951.30 959.11 66.07 o
3 10 1 1.62 -110.62 110.62 o
4 10 1 769.99 769.86 63.38 o
5 10 1 92.29 -110.92 148.59 o
6 10 1 247.02 229.91 78.93 o
7 10 1 3.45 71.45 87.90 o
8 10 1 416.87 454.14 112.11 o
9 10 1 19.39 146.20 277.15 o
10 10 1 47.92 131.85 306.45 o
-10 11 1 15.21 -309.44 309.44 o
-9 11 1 142.37 -17.64 223.03 o
-8 11 1 370.48 270.87 243.36 o
-7 11 1 3573.94 3629.83 162.04 o
-6 11 1 879.03 930.10 104.94 o
-5 11 1 1854.29 1898.48 98.36 o
-4 11 1 1292.17 1306.51 84.61 o
-3 11 1 2820.65 3146.39 106.43 o
-2 11 1 5687.50 6491.60 194.93 o
-1 11 1 1685.64 1823.44 95.67 o
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1 11 1 603.67 564.76 63.68 o
2 11 1 453.19 190.45 143.21 o
3 11 1 138.79 58.00 136.33 o
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6 11 1 67.53 272.36 177.89 o
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