#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:39:43 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181270 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234852.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_2234852_Fobs
loop_
_publ_author_name
'Shirvan, Sadif A.'
'Haydari Dezfuli, Sara'
_publ_section_title
;
catena-Poly[[[aqua(pyrazine-2-carboxamide-\k^2^N^1^,O)zinc]-\m-pyrazine-2-carboxamide-\k^3^N^1^,O:N^4^]
dinitrate]
;
_journal_coeditor_code XU5508
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m627
_journal_page_last m628
_journal_volume 68
_journal_year 2012
_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 97.664
_cell_angle_gamma 90.000
_cell_length_a 10.4889
_cell_length_b 15.7477
_cell_length_c 9.9332
_exptl_crystal_F_000 304.00
_reflns_d_resolution_high 0.8107
_cod_data_source_file xu5508Isup2.hkl
_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' KHC240 KHAVASI/SBU/05.01.91'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 319.64
_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
2 0 0 29883.25 29295.17 1178.34 o
3 0 0 401.60 271.34 133.35 o
4 0 0 1130.93 1191.21 164.12 o
5 0 0 2623.00 2925.61 116.58 o
6 0 0 6474.72 7237.46 139.72 o
7 0 0 1158.60 1050.17 189.96 o
8 0 0 4596.41 4793.96 280.39 o
9 0 0 1160.99 1183.94 360.17 o
10 0 0 2032.00 1813.65 111.81 o
11 0 0 2308.97 2175.40 147.27 o
12 0 0 24.92 115.13 207.01 o
1 1 0 7974.10 8085.70 274.39 o
2 1 0 6122.96 6435.56 193.35 o
3 1 0 886.32 1000.56 101.80 o
4 1 0 602.71 523.25 84.72 o
5 1 0 8148.96 8093.53 224.22 o
6 1 0 2654.80 2721.68 79.08 o
7 1 0 1642.86 1661.32 68.26 o
8 1 0 144.74 233.89 86.49 o
9 1 0 4324.10 4230.40 158.51 o
10 1 0 2763.72 2713.97 151.42 o
11 1 0 183.75 362.27 97.05 o
12 1 0 326.96 338.25 252.02 o
0 2 0 3343.25 3527.58 159.71 o
1 2 0 3241.50 3125.24 126.17 o
2 2 0 60.15 154.03 139.67 o
3 2 0 8292.06 7847.25 347.84 o
4 2 0 2502.78 2810.19 116.20 o
5 2 0 2252.15 2323.04 84.99 o
6 2 0 3320.78 3413.27 98.96 o
7 2 0 3.21 178.56 129.72 o
8 2 0 5.56 21.80 101.15 o
9 2 0 4.00 59.30 87.56 o
10 2 0 753.49 680.30 106.42 o
11 2 0 743.89 690.30 99.00 o
12 2 0 13.43 91.21 142.98 o
1 3 0 6775.67 7139.03 135.11 o
2 3 0 7337.10 7554.83 151.97 o
3 3 0 1868.53 1811.75 121.96 o
4 3 0 37.99 35.56 89.08 o
5 3 0 10547.65 10266.39 175.11 o
6 3 0 2067.63 2026.40 97.87 o
7 3 0 1197.10 1241.30 183.40 o
8 3 0 2131.23 2251.45 185.69 o
9 3 0 41.77 170.52 150.01 o
10 3 0 2901.11 2700.75 110.05 o
11 3 0 140.44 99.46 97.83 o
12 3 0 787.58 836.31 120.09 o
0 4 0 1016.23 1289.69 133.51 o
1 4 0 3771.74 3718.48 112.29 o
2 4 0 1224.70 1186.09 125.78 o
3 4 0 203.33 248.37 106.84 o
4 4 0 14784.39 14252.77 176.99 o
5 4 0 2446.20 2697.15 141.84 o
6 4 0 2917.04 2995.25 92.24 o
7 4 0 859.75 849.76 99.86 o
8 4 0 65.53 116.55 89.14 o
9 4 0 550.28 542.47 72.11 o
10 4 0 875.49 857.82 95.29 o
11 4 0 865.73 832.58 87.49 o
12 4 0 1.84 171.93 106.59 o
1 5 0 3357.00 3471.50 106.72 o
2 5 0 27.77 4.26 111.91 o
3 5 0 179.26 301.85 79.89 o
4 5 0 974.94 714.91 105.36 o
5 5 0 2258.68 2611.72 84.34 o
6 5 0 379.10 500.22 87.08 o
7 5 0 328.10 448.50 78.14 o
8 5 0 212.84 200.68 119.00 o
9 5 0 0.73 71.64 77.57 o
10 5 0 4.76 0.00 76.01 o
11 5 0 102.77 3.46 115.50 o
12 5 0 45.70 208.38 104.10 o
0 6 0 415.32 420.12 95.59 o
1 6 0 11.14 24.00 93.28 o
2 6 0 1186.12 1168.36 82.92 o
3 6 0 1266.92 1142.85 102.90 o
4 6 0 1988.24 1610.92 246.57 o
5 6 0 1056.97 1025.91 104.26 o
6 6 0 4346.49 4172.13 198.75 o
7 6 0 2521.13 2441.83 107.99 o
8 6 0 727.06 908.66 122.63 o
9 6 0 4384.21 4345.51 99.31 o
10 6 0 692.11 847.18 110.67 o
11 6 0 1186.08 1189.07 215.89 o
12 6 0 34.73 163.98 148.46 o
1 7 0 7683.01 7421.92 98.30 o
2 7 0 1529.28 1485.48 70.41 o
3 7 0 1875.72 1784.61 93.82 o
4 7 0 225.34 339.93 86.41 o
5 7 0 372.48 374.45 99.23 o
6 7 0 1054.33 1010.32 90.39 o
7 7 0 55.47 143.30 93.38 o
8 7 0 192.81 212.42 79.51 o
9 7 0 29.39 216.22 105.01 o
10 7 0 621.25 754.32 95.37 o
11 7 0 25.77 117.89 90.28 o
0 8 0 401.70 352.62 87.31 o
1 8 0 0.69 20.10 75.91 o
2 8 0 1351.98 1418.48 84.94 o
3 8 0 275.74 253.07 86.68 o
4 8 0 1088.56 1119.20 81.05 o
5 8 0 0.74 75.44 169.57 o
6 8 0 895.82 912.62 144.74 o
7 8 0 38.94 21.47 89.54 o
8 8 0 29.44 75.18 88.85 o
9 8 0 1234.43 1306.97 115.42 o
10 8 0 17.42 261.68 112.17 o
11 8 0 9.25 141.93 95.17 o
1 9 0 9438.16 9533.73 325.85 o
2 9 0 1.33 33.68 77.21 o
3 9 0 4839.99 4740.95 110.64 o
4 9 0 2809.60 2677.55 162.35 o
5 9 0 1675.16 1528.22 158.68 o
6 9 0 2005.82 1818.64 151.64 o
7 9 0 2091.89 2198.24 90.98 o
8 9 0 639.29 559.20 69.50 o
9 9 0 372.17 350.16 77.20 o
10 9 0 2401.50 1867.41 247.46 o
11 9 0 312.85 494.09 96.07 o
0 10 0 16100.76 15708.82 332.01 o
1 10 0 47.02 149.31 78.40 o
2 10 0 3887.12 3800.46 124.71 o
3 10 0 235.48 355.49 88.93 o
4 10 0 1744.21 1833.19 118.93 o
5 10 0 54.24 170.45 147.85 o
6 10 0 1703.81 1595.12 110.28 o
7 10 0 159.86 172.48 74.99 o
8 10 0 1579.36 1543.48 85.98 o
9 10 0 134.80 284.91 78.92 o
10 10 0 416.13 322.86 91.61 o
1 11 0 56.00 98.91 74.25 o
2 11 0 670.23 615.30 80.46 o
3 11 0 0.71 84.06 86.89 o
4 11 0 191.21 141.75 88.64 o
5 11 0 259.09 208.50 80.37 o
6 11 0 167.88 286.32 88.58 o
7 11 0 452.74 503.44 123.24 o
8 11 0 3.63 83.41 109.46 o
9 11 0 921.52 1020.64 100.04 o
10 11 0 48.68 71.96 84.47 o
0 12 0 2736.34 2704.05 195.18 o
1 12 0 111.32 273.81 89.96 o
2 12 0 3320.71 3213.46 95.01 o
3 12 0 851.81 972.32 179.41 o
4 12 0 3632.37 3567.32 109.96 o
5 12 0 612.35 858.33 133.64 o
6 12 0 414.06 393.01 81.60 o
7 12 0 9.43 53.47 86.98 o
8 12 0 88.89 153.41 88.52 o
9 12 0 180.88 464.58 149.20 o
10 12 0 28.29 196.22 108.28 o
1 13 0 465.97 600.87 83.64 o
2 13 0 561.60 668.40 82.94 o
3 13 0 1509.58 1307.56 80.96 o
4 13 0 141.25 278.97 185.43 o
5 13 0 1465.85 1378.01 94.11 o
6 13 0 745.41 751.87 95.74 o
7 13 0 362.67 433.93 167.73 o
8 13 0 1308.70 1346.25 102.58 o
9 13 0 282.72 269.73 75.81 o
0 14 0 54.72 92.21 199.46 o
1 14 0 241.68 303.72 81.15 o
2 14 0 7.20 9.70 89.56 o
3 14 0 114.02 123.85 121.86 o
4 14 0 891.28 1012.23 93.54 o
5 14 0 10.07 83.43 82.99 o
6 14 0 214.75 323.05 168.76 o
7 14 0 1.69 300.06 103.99 o
8 14 0 1.63 235.01 106.63 o
1 15 0 1249.13 1232.06 125.13 o
2 15 0 76.59 235.57 94.61 o
3 15 0 639.94 590.55 163.26 o
4 15 0 623.61 718.65 77.82 o
5 15 0 16.36 206.11 87.48 o
6 15 0 55.50 56.36 101.95 o
7 15 0 268.35 408.20 139.50 o
8 15 0 527.15 832.27 159.97 o
0 16 0 947.21 1218.23 137.42 o
1 16 0 17.88 150.74 79.29 o
2 16 0 663.58 647.97 119.58 o
3 16 0 324.62 247.97 96.94 o
4 16 0 16.62 185.85 99.32 o
5 16 0 65.05 127.30 116.69 o
6 16 0 12.96 164.38 169.29 o
7 16 0 393.44 513.38 108.78 o
1 17 0 0.95 45.01 82.66 o
2 17 0 23.60 126.09 80.67 o
3 17 0 203.37 374.02 102.08 o
4 17 0 120.97 220.07 102.04 o
5 17 0 278.57 171.27 106.01 o
6 17 0 57.93 214.56 181.38 o
0 18 0 72.08 12.95 146.41 o
1 18 0 47.93 48.43 93.27 o
2 18 0 534.29 443.22 155.59 o
3 18 0 151.28 234.95 105.60 o
4 18 0 1256.82 1205.35 194.30 o
1 19 0 295.18 383.39 81.98 o
2 19 0 3.00 0.00 108.49 o
-12 1 1 3.55 75.01 103.71 o
-11 1 1 677.35 802.17 110.20 o
-10 1 1 33.92 335.82 170.14 o
-9 1 1 1056.04 993.43 81.40 o
-8 1 1 26.17 169.00 90.46 o
-7 1 1 193.28 90.83 75.29 o
-6 1 1 680.67 754.46 69.38 o
-5 1 1 15494.31 15931.77 294.88 o
-4 1 1 679.32 787.76 77.71 o
-3 1 1 12036.63 12085.14 314.13 o
-2 1 1 11706.93 12030.14 163.99 o
-1 1 1 9718.82 9895.39 176.06 o
0 1 1 5158.78 5340.27 170.79 o
1 1 1 8391.54 9102.49 202.95 o
2 1 1 650.05 624.31 120.40 o
3 1 1 2323.28 2269.08 102.72 o
4 1 1 3452.17 3517.77 113.86 o
5 1 1 2493.67 2521.30 95.49 o
6 1 1 687.00 533.25 130.12 o
7 1 1 544.64 565.22 101.32 o
8 1 1 212.12 145.64 145.38 o
9 1 1 7.49 162.04 137.76 o
10 1 1 1355.32 1396.54 83.16 o
11 1 1 243.39 284.79 179.31 o
12 1 1 1011.01 1033.42 752.02 o
-12 2 1 822.27 828.01 102.94 o
-11 2 1 398.65 454.30 96.84 o
-10 2 1 1459.38 1465.12 107.93 o
-9 2 1 114.41 121.42 72.63 o
-8 2 1 1904.30 2040.59 192.92 o
-7 2 1 301.64 379.99 84.96 o
-6 2 1 6198.66 5950.31 126.26 o
-5 2 1 1977.74 2167.96 91.67 o
-4 2 1 17450.35 17735.60 175.93 o
-3 2 1 2737.82 2813.11 111.17 o
-2 2 1 593.31 748.45 123.42 o
-1 2 1 584.29 545.43 125.25 o
0 2 1 1911.29 1916.81 147.02 o
1 2 1 5575.98 5587.99 136.96 o
2 2 1 1921.85 2114.60 180.29 o
3 2 1 759.74 822.48 118.58 o
4 2 1 48.40 11.60 88.96 o
5 2 1 13292.40 13839.36 207.31 o
6 2 1 5.20 0.00 76.12 o
7 2 1 5680.51 5484.88 181.68 o
8 2 1 278.83 301.14 85.57 o
9 2 1 1140.42 1264.92 102.37 o
10 2 1 129.92 25.99 120.42 o
11 2 1 788.45 884.92 120.71 o
12 2 1 198.61 322.52 123.27 o
-12 3 1 30.36 204.43 102.98 o
-11 3 1 7.92 81.30 112.31 o
-10 3 1 4.89 0.00 167.21 o
-9 3 1 973.10 927.46 104.23 o
-8 3 1 106.85 235.74 99.11 o
-7 3 1 31.54 28.10 134.78 o
-6 3 1 987.75 1099.56 101.67 o
-5 3 1 1700.94 1680.58 92.81 o
-4 3 1 405.05 424.44 73.47 o
-3 3 1 1613.13 1532.05 118.34 o
-2 3 1 3550.10 3460.32 149.60 o
-1 3 1 473.36 595.27 126.93 o
0 3 1 2560.84 2781.29 152.61 o
1 3 1 707.99 818.31 111.09 o
2 3 1 3299.28 3356.76 175.72 o
3 3 1 214.48 189.06 95.69 o
4 3 1 1.48 95.16 89.18 o
5 3 1 0.88 0.00 86.51 o
6 3 1 261.21 392.45 85.81 o
7 3 1 72.73 258.22 76.43 o
8 3 1 245.52 279.64 88.65 o
9 3 1 66.72 0.00 72.29 o
10 3 1 45.54 121.12 106.51 o
11 3 1 65.21 46.65 106.80 o
12 3 1 3.66 166.37 104.34 o
-12 4 1 273.28 297.38 116.42 o
-11 4 1 359.50 264.27 114.35 o
-10 4 1 805.39 769.69 94.38 o
-9 4 1 121.34 181.23 88.78 o
-8 4 1 148.88 156.29 90.62 o
-7 4 1 436.49 541.49 88.31 o
-6 4 1 533.22 500.82 99.42 o
-5 4 1 10.40 105.11 87.85 o
-4 4 1 6026.00 5981.42 146.31 o
-3 4 1 1791.50 1792.81 153.53 o
-2 4 1 446.72 412.55 106.84 o
-1 4 1 24592.41 25131.80 254.94 o
0 4 1 119.32 208.01 104.84 o
1 4 1 3600.69 3318.79 131.35 o
2 4 1 7528.05 7669.56 129.44 o
3 4 1 1876.45 1790.73 113.91 o
4 4 1 183.55 247.01 121.05 o
5 4 1 6462.98 6438.79 115.73 o
6 4 1 166.91 287.09 98.76 o
7 4 1 678.94 627.50 117.18 o
8 4 1 111.31 225.77 138.40 o
9 4 1 150.69 88.28 79.52 o
10 4 1 5.96 205.07 92.40 o
11 4 1 768.69 750.15 88.62 o
12 4 1 123.92 221.94 106.26 o
-12 5 1 322.22 389.23 108.81 o
-11 5 1 931.07 827.33 120.19 o
-10 5 1 525.42 547.71 107.95 o
-9 5 1 860.84 870.18 104.76 o
-8 5 1 1092.05 1149.40 80.55 o
-7 5 1 3891.45 3973.93 317.22 o
-6 5 1 6.68 95.07 97.93 o
-5 5 1 5166.29 4881.05 197.52 o
-4 5 1 829.32 746.38 107.35 o
-3 5 1 52.98 73.02 91.77 o
-2 5 1 636.16 609.20 96.92 o
-1 5 1 578.02 490.20 91.53 o
0 5 1 7435.79 7492.91 117.68 o
1 5 1 14.79 0.00 76.19 o
2 5 1 1659.44 1634.88 98.66 o
3 5 1 86.77 202.58 88.44 o
4 5 1 6670.79 6795.32 295.27 o
5 5 1 253.30 83.84 123.66 o
6 5 1 7202.56 7194.55 330.34 o
7 5 1 40.04 139.79 86.62 o
8 5 1 1200.55 1297.86 103.68 o
9 5 1 1249.83 1178.74 75.63 o
10 5 1 471.19 420.08 83.86 o
11 5 1 232.17 165.74 88.75 o
12 5 1 494.58 477.62 160.45 o
-12 6 1 66.49 147.99 212.76 o
-11 6 1 170.57 194.44 187.73 o
-10 6 1 186.39 205.19 86.91 o
-9 6 1 68.23 348.06 119.92 o
-8 6 1 231.89 73.31 99.10 o
-7 6 1 19.02 89.13 77.35 o
-6 6 1 4.33 121.67 86.71 o
-5 6 1 129.50 225.05 87.37 o
-4 6 1 414.03 462.96 102.21 o
-3 6 1 642.82 639.71 90.44 o
-2 6 1 50.03 76.80 72.75 o
-1 6 1 245.79 257.89 83.81 o
0 6 1 37.97 42.84 84.11 o
1 6 1 60.02 114.45 69.41 o
2 6 1 582.02 519.70 88.19 o
3 6 1 269.41 326.56 87.86 o
4 6 1 83.34 76.63 87.64 o
5 6 1 27.58 109.57 98.59 o
6 6 1 9.75 0.00 69.40 o
7 6 1 197.63 244.39 71.25 o
8 6 1 55.45 0.00 120.18 o
9 6 1 7.39 131.16 103.37 o
10 6 1 62.19 219.92 83.17 o
11 6 1 38.30 161.39 100.25 o
12 6 1 63.69 183.40 108.98 o
-12 7 1 234.59 304.30 132.53 o
-11 7 1 1262.42 1105.06 90.29 o
-10 7 1 499.74 557.42 84.94 o
-9 7 1 2409.23 2553.62 130.87 o
-8 7 1 26.88 5.68 79.95 o
-7 7 1 1950.28 1876.28 124.18 o
-6 7 1 98.97 75.06 86.59 o
-5 7 1 2257.45 2121.70 85.43 o
-4 7 1 4.27 169.36 101.31 o
-3 7 1 468.94 459.69 81.50 o
-2 7 1 4378.74 4212.88 92.00 o
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0 7 1 1244.91 1224.62 77.25 o
1 7 1 4029.05 3988.72 88.71 o
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3 7 1 2832.03 2678.10 110.20 o
4 7 1 6060.19 6127.85 135.04 o
5 7 1 4.42 0.00 84.70 o
6 7 1 6932.09 6973.36 282.97 o
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8 7 1 1399.12 1215.10 104.47 o
9 7 1 46.14 122.16 105.53 o
10 7 1 1198.33 1217.15 98.33 o
11 7 1 61.73 114.88 90.39 o
-11 8 1 46.45 73.17 105.38 o
-10 8 1 331.53 369.01 103.57 o
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-8 8 1 722.19 711.81 82.18 o
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-6 8 1 5235.68 5213.11 138.36 o
-5 8 1 3.15 38.06 79.30 o
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-3 8 1 231.98 224.92 87.83 o
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-1 8 1 2181.82 2156.62 92.60 o
0 8 1 6978.47 7335.22 173.17 o
1 8 1 10681.25 11209.13 281.40 o
2 8 1 2760.70 2563.38 364.74 o
3 8 1 3692.98 3567.20 88.05 o
4 8 1 149.13 81.00 142.84 o
5 8 1 4040.96 4078.37 94.46 o
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8 8 1 14.54 228.39 87.08 o
9 8 1 1192.66 1259.78 108.27 o
10 8 1 90.23 39.40 97.27 o
11 8 1 917.80 940.24 152.17 o
-11 9 1 99.49 535.16 127.11 o
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-7 9 1 113.24 206.62 73.98 o
-6 9 1 81.89 211.78 89.12 o
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-4 9 1 676.04 817.13 119.13 o
-3 9 1 597.22 612.91 103.01 o
-2 9 1 1.07 77.41 72.09 o
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0 9 1 306.46 264.53 75.65 o
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3 9 1 2.26 114.22 86.47 o
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5 9 1 9.97 0.00 101.50 o
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7 9 1 602.48 685.20 80.26 o
8 9 1 164.00 273.84 74.72 o
9 9 1 12.39 0.00 84.55 o
10 9 1 12.94 0.00 87.46 o
11 9 1 0.10 231.25 87.98 o
-11 10 1 68.03 160.41 97.67 o
-10 10 1 530.91 538.95 101.80 o
-9 10 1 186.87 307.47 98.56 o
-8 10 1 1687.57 1474.90 86.66 o
-7 10 1 193.39 201.69 84.60 o
-6 10 1 2834.58 2537.01 129.01 o
-5 10 1 120.67 50.60 88.60 o
-4 10 1 2211.42 2228.09 110.14 o
-3 10 1 1170.02 1327.34 92.77 o
-2 10 1 2025.68 1925.20 84.80 o
-1 10 1 761.65 724.84 78.52 o
0 10 1 2417.50 2471.81 78.58 o
1 10 1 640.87 608.72 79.76 o
2 10 1 1717.81 1633.48 90.55 o
3 10 1 852.34 838.35 91.18 o
4 10 1 54.39 162.87 87.88 o
5 10 1 5406.66 5198.58 93.03 o
6 10 1 226.62 200.93 126.03 o
7 10 1 662.38 670.30 104.76 o
8 10 1 301.21 404.29 71.79 o
9 10 1 1444.62 1440.69 83.47 o
10 10 1 421.49 311.08 93.00 o
-10 11 1 45.54 164.84 112.25 o
-9 11 1 892.29 912.04 98.72 o
-8 11 1 1.42 31.63 83.84 o
-7 11 1 1652.27 1651.45 140.58 o
-6 11 1 397.47 537.32 103.01 o
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-4 11 1 1575.23 1549.81 93.69 o
-3 11 1 5365.38 5291.88 143.44 o
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0 11 1 4128.89 4340.05 82.15 o
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2 11 1 4781.62 4446.74 97.69 o
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