#------------------------------------------------------------------------------
#$Date: 2019-08-09 06:58:48 +0300 (Fri, 09 Aug 2019) $
#$Revision: 217478 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021742.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_2021742
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   18.1367
_cell_length_b                   18.1367
_cell_length_c                   8.7103
_exptl_crystal_F_000             1567.67
_reflns_d_resolution_high        0.7776
_cod_data_source_file            jx3043Isup2.hkl
_cod_data_source_block           I
_shelx_title
' 20171112a_I -4 R             20171112a_1_0m.res'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            430.48
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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 1 0 1410.70 1041.05 16.30 o
0 2 0 133201.97 123276.69 1405.94 o
2 2 0 19456.96 20166.29 174.11 o
-1 3 0 289.64 354.04 17.01 o
1 3 0 8744.71 8527.99 83.80 o
3 3 0 17491.31 16992.48 155.99 o
-2 4 0 9707.43 9151.25 95.70 o
0 4 0 17375.19 17443.27 279.21 o
2 4 0 74426.27 71299.21 642.41 o
4 4 0 4637.16 4062.16 62.89 o
-3 5 0 12209.31 12461.72 127.52 o
-1 5 0 23926.39 24384.22 223.64 o
1 5 0 227.89 192.07 20.45 o
3 5 0 216.53 161.84 19.00 o
5 5 0 4878.77 5329.58 73.23 o
-4 6 0 67724.72 65670.79 601.66 o
-2 6 0 77907.77 77294.22 708.68 o
0 6 0 17160.92 16684.95 285.53 o
2 6 0 3206.73 3202.43 54.53 o
4 6 0 564.69 630.15 29.65 o
6 6 0 16356.11 15806.54 164.97 o
-5 7 0 2569.69 2587.72 55.65 o
-3 7 0 1230.50 1191.17 40.01 o
-1 7 0 7001.21 6938.70 90.52 o
1 7 0 375.57 340.60 24.97 o
3 7 0 1441.95 1221.28 40.39 o
5 7 0 1120.19 1160.43 40.56 o
7 7 0 14925.89 15263.71 166.92 o
-6 8 0 25862.47 25101.35 247.33 o
-4 8 0 36876.82 35056.56 322.68 o
-2 8 0 8129.95 7260.51 97.91 o
0 8 0 19084.03 18148.76 323.95 o
2 8 0 19186.26 18939.88 191.28 o
4 8 0 12480.86 12350.51 139.50 o
6 8 0 65954.27 63727.89 556.83 o
8 8 0 23096.74 21916.35 227.33 o
-7 9 0 4262.37 3870.78 76.19 o
-5 9 0 1535.30 1405.13 72.69 o
-3 9 0 63.62 68.35 25.19 o
-1 9 0 862.61 964.73 40.76 o
1 9 0 3394.80 3495.10 66.28 o
3 9 0 2160.41 2013.47 54.34 o
5 9 0 631.78 683.53 37.17 o
7 9 0 931.44 877.45 42.83 o
9 9 0 188.04 242.44 32.37 o
-8 10 0 3296.24 3343.36 75.12 o
-6 10 0 14751.11 14330.58 166.73 o
-4 10 0 83548.96 79946.27 995.56 o
-2 10 0 117990.33 115288.80 1323.50 o
0 10 0 21646.69 19512.10 702.15 o
2 10 0 60012.73 57870.84 513.13 o
4 10 0 42236.24 42436.82 391.49 o
6 10 0 23991.86 22688.42 235.74 o
8 10 0 9527.00 9073.24 126.87 o
10 10 0 1076.21 1042.66 89.02 o
-9 11 0 2970.22 2861.14 126.33 o
-7 11 0 436.17 470.57 40.00 o
-5 11 0 260.27 350.61 80.12 o
-3 11 0 68.69 59.90 26.21 o
-1 11 0 262.08 277.39 31.08 o
1 11 0 12.22 37.28 21.87 o
3 11 0 1260.36 1361.92 52.68 o
5 11 0 247.53 221.86 31.60 o
7 11 0 853.79 855.17 55.23 o
9 11 0 19076.20 18785.82 509.45 o
11 11 0 55.29 106.22 65.47 o
-10 12 0 1952.60 1633.33 111.54 o
-8 12 0 10481.73 10058.38 226.05 o
-6 12 0 20610.62 19837.98 336.03 o
-4 12 0 18881.95 18810.59 212.77 o
-2 12 0 14516.17 14337.78 172.74 o
0 12 0 1097.15 1102.15 56.48 o
2 12 0 15529.22 14821.52 190.00 o
4 12 0 16039.53 15716.94 184.98 o
6 12 0 5491.04 4944.94 107.02 o
8 12 0 27827.96 27537.59 469.20 o
10 12 0 4311.87 4402.76 208.39 o
12 12 0 6488.55 6210.05 189.24 o
-11 13 0 96.19 52.03 69.06 o
-9 13 0 233.92 204.28 69.21 o
-7 13 0 2000.95 1872.61 146.68 o
-5 13 0 1083.73 1086.65 76.36 o
-3 13 0 1669.86 1647.12 62.05 o
-1 13 0 2086.57 1970.07 65.07 o
1 13 0 1342.67 1315.67 68.44 o
3 13 0 5556.96 5416.89 99.70 o
5 13 0 397.18 295.35 57.87 o
7 13 0 175.72 194.67 37.27 o
9 13 0 1058.67 967.02 93.10 o
11 13 0 129.78 149.43 70.37 o
13 13 0 36.00 -28.01 70.35 o
-12 14 0 5524.56 5273.04 185.63 o
-10 14 0 1241.15 1005.55 100.73 o
-8 14 0 4131.78 4135.37 156.86 o
-6 14 0 60.14 -9.35 93.88 o
-4 14 0 651.34 659.83 61.64 o
-2 14 0 16418.22 16591.65 200.23 o
0 14 0 10118.91 10136.06 145.49 o
2 14 0 5403.69 5451.43 103.79 o
4 14 0 27666.81 27076.86 288.00 o
6 14 0 25021.96 24748.93 393.19 o
8 14 0 13035.62 12147.15 499.15 o
10 14 0 1289.87 1355.56 110.26 o
12 14 0 5355.67 5162.46 182.18 o
14 14 0 7551.27 7671.20 230.54 o
-13 15 0 2574.21 2413.89 151.29 o
-11 15 0 6.03 37.35 74.23 o
-9 15 0 2759.28 3252.96 150.11 o
-7 15 0 826.59 850.98 94.30 o
-5 15 0 211.40 251.13 68.89 o
-3 15 0 7.67 9.56 42.54 o
-1 15 0 3252.18 3131.26 83.77 o
1 15 0 18.57 85.91 29.61 o
3 15 0 6558.05 6839.35 121.30 o
5 15 0 39.65 -0.60 35.53 o
7 15 0 47.97 73.75 60.52 o
9 15 0 2922.75 2435.78 132.15 o
11 15 0 1233.22 1345.54 170.71 o
13 15 0 23.68 -71.79 73.12 o
15 15 0 656.85 736.45 108.70 o
-14 16 0 593.99 412.62 98.04 o
-12 16 0 8171.67 8189.76 242.70 o
-10 16 0 8437.88 7948.40 237.89 o
-8 16 0 2626.14 2592.78 143.09 o
-6 16 0 13174.23 12717.44 275.47 o
-4 16 0 6807.28 7025.48 194.16 o
-2 16 0 2972.41 3085.81 177.16 o
0 16 0 544.61 529.83 47.94 o
2 16 0 1543.61 1560.15 68.28 o
4 16 0 2430.50 2494.04 80.88 o
6 16 0 788.66 783.98 119.14 o
8 16 0 1053.50 1267.88 104.59 o
10 16 0 1186.57 1365.69 117.08 o
12 16 0 3413.15 3188.58 160.62 o
14 16 0 5308.20 5253.79 203.10 o
-13 17 0 115.02 42.25 99.15 o
-11 17 0 70.15 100.99 98.64 o
-9 17 0 7.63 37.32 76.56 o
-7 17 0 489.45 346.89 84.72 o
-5 17 0 1947.40 1972.11 127.97 o
-3 17 0 1095.67 1206.49 101.24 o
-1 17 0 57.25 -36.74 56.07 o
1 17 0 48.30 56.26 28.67 o
3 17 0 96.98 107.89 39.19 o
5 17 0 1982.39 2003.83 117.95 o
7 17 0 57.29 117.23 159.45 o
9 17 0 0.61 -35.62 66.76 o
11 17 0 735.47 822.33 106.71 o
13 17 0 1805.16 1428.27 131.40 o
-12 18 0 2946.26 2630.03 167.87 o
-10 18 0 6936.15 6974.04 227.13 o
-8 18 0 5134.89 5227.08 237.10 o
-6 18 0 6144.36 6605.92 206.09 o
-4 18 0 1979.71 1799.95 165.75 o
-2 18 0 2791.78 3061.66 179.66 o
0 18 0 3250.45 3576.04 143.71 o
2 18 0 4197.12 4408.18 128.40 o
4 18 0 5597.28 6130.96 180.10 o
6 18 0 773.63 783.12 89.92 o
8 18 0 3271.30 3493.29 154.09 o
10 18 0 3122.81 3210.86 161.06 o
12 18 0 876.23 755.58 110.59 o
-11 19 0 30.42 -82.14 82.14 o
-9 19 0 199.35 169.92 85.95 o
-7 19 0 68.03 -29.24 74.62 o
-5 19 0 502.30 623.07 93.30 o
-3 19 0 9.14 -66.89 66.89 o
-1 19 0 1633.70 1661.08 117.89 o
1 19 0 271.78 216.15 69.97 o
3 19 0 22.71 -27.78 82.75 o
5 19 0 988.30 1076.94 101.43 o
7 19 0 204.19 202.72 74.89 o
9 19 0 11.66 -46.86 71.40 o
11 19 0 191.94 137.03 87.96 o
-8 20 0 566.40 329.25 94.99 o
-6 20 0 1819.36 2023.62 141.05 o
-4 20 0 9063.02 9126.09 246.41 o
-2 20 0 13389.49 13932.59 304.00 o
0 20 0 9263.37 10457.31 254.17 o
4 20 0 6200.61 6008.98 299.44 o
6 20 0 987.99 1136.79 107.21 o
8 20 0 645.08 596.62 97.23 o
10 20 0 597.19 711.78 108.98 o
-7 21 0 87.95 43.33 82.68 o
-5 21 0 13.20 -65.22 74.37 o
-3 21 0 363.62 250.44 86.06 o
-1 21 0 137.73 60.18 75.36 o
7 21 0 212.47 227.04 88.41 o
9 21 0 145.87 169.10 90.91 o
-4 22 0 283.21 171.05 113.14 o
-2 22 0 501.08 363.18 93.44 o
-3 23 0 141.03 150.03 99.07 o
1 0 1 4659.01 5048.25 56.61 o
3 0 1 25840.96 27136.92 216.14 o
5 0 1 12481.73 12785.53 118.55 o
7 0 1 2760.91 3028.67 55.48 o
9 0 1 2334.40 2390.83 56.23 o
11 0 1 434.73 432.57 34.66 o
13 0 1 4918.87 4859.77 109.66 o
15 0 1 6339.56 6497.24 115.38 o
17 0 1 665.47 684.72 66.40 o
19 0 1 1052.80 1076.76 101.78 o
21 0 1 157.87 229.98 143.27 o
-20 1 1 1438.14 1432.89 205.78 o
-18 1 1 941.48 942.15 77.14 o
-16 1 1 775.51 906.66 61.83 o
-14 1 1 354.57 360.69 41.35 o
-12 1 1 16401.97 15813.57 184.05 o
-10 1 1 3757.13 3624.39 77.74 o
-8 1 1 8672.63 8764.92 108.56 o
-6 1 1 1003.56 1078.28 42.77 o
-4 1 1 7231.38 7279.60 163.69 o
-2 1 1 358.39 395.34 18.62 o
0 1 1 4556.68 4919.02 55.19 o
2 1 1 21414.62 22633.24 216.37 o
4 1 1 45492.19 46801.90 364.93 o
6 1 1 54368.16 55112.72 435.71 o
8 1 1 1252.39 1337.37 56.23 o
10 1 1 1711.10 1815.78 84.29 o
12 1 1 910.42 1053.22 49.14 o
14 1 1 5203.45 5221.14 108.01 o
16 1 1 21.30 94.21 61.48 o
18 1 1 2630.93 2909.86 134.59 o
20 1 1 1264.76 1344.61 113.95 o
22 1 1 554.54 500.05 176.61 o
-19 2 1 255.65 367.75 92.54 o
-17 2 1 484.42 505.19 61.05 o
-15 2 1 4758.31 4936.27 103.16 o
-13 2 1 279.93 228.65 34.94 o
-11 2 1 9934.05 9719.79 142.49 o
-9 2 1 234.35 234.52 33.01 o
-7 2 1 15160.71 15112.47 190.44 o
-5 2 1 407.87 471.96 31.53 o
-3 2 1 14911.54 15834.80 145.07 o
-1 2 1 21346.18 22129.38 240.68 o
1 2 1 355.02 400.28 33.51 o
3 2 1 46923.17 48554.29 451.71 o
5 2 1 58252.70 58454.40 455.79 o
7 2 1 2342.35 2451.08 46.22 o
9 2 1 7614.24 7587.40 100.23 o
11 2 1 3789.44 3881.76 109.36 o
13 2 1 688.52 669.84 42.48 o
15 2 1 463.23 594.89 93.97 o
17 2 1 486.11 512.61 64.76 o
19 2 1 564.28 468.21 84.19 o
21 2 1 164.77 159.02 109.77 o
-20 3 1 701.40 849.50 164.10 o
-18 3 1 717.74 815.82 134.34 o
-16 3 1 1003.95 1044.02 103.21 o
-14 3 1 51.60 39.70 32.53 o
-12 3 1 6271.95 6162.69 109.80 o
-10 3 1 9208.15 9075.88 120.29 o
-8 3 1 4280.58 4128.63 69.68 o
-6 3 1 3917.94 3980.82 61.25 o
-4 3 1 9439.38 9539.15 99.18 o
-2 3 1 47087.16 48028.59 577.77 o
0 3 1 25743.83 26997.77 256.99 o
2 3 1 15014.88 16033.54 149.21 o
4 3 1 15502.60 16238.59 175.53 o
6 3 1 298.89 405.67 30.35 o
8 3 1 17416.51 17631.79 167.33 o
10 3 1 3212.84 3298.19 62.33 o
12 3 1 4946.76 5053.60 106.92 o
14 3 1 3931.23 3798.99 114.91 o
16 3 1 366.96 362.40 57.67 o
18 3 1 445.52 394.94 79.13 o
20 3 1 109.82 -68.57 68.57 o
22 3 1 288.69 -85.34 104.06 o
-21 4 1 555.78 673.68 162.72 o
-19 4 1 85.72 159.54 117.27 o
-17 4 1 154.03 67.57 45.09 o
-15 4 1 196.78 162.34 50.48 o
-13 4 1 1366.29 1390.99 58.88 o
-11 4 1 5073.41 5193.42 90.88 o
-9 4 1 10354.51 10714.89 129.62 o
-7 4 1 13240.41 12948.25 140.51 o
-5 4 1 8718.97 8882.59 98.87 o
-3 4 1 15397.03 16229.75 196.71 o
-1 4 1 45623.33 46886.57 435.39 o
1 4 1 7224.99 7271.49 155.94 o
3 4 1 9438.79 9676.79 103.57 o
5 4 1 6093.69 6542.58 82.03 o
7 4 1 2765.50 2830.29 67.27 o
9 4 1 2498.96 2616.75 62.83 o
11 4 1 7092.68 6784.42 102.42 o
13 4 1 2797.96 2509.62 97.24 o
15 4 1 228.78 235.72 52.36 o
17 4 1 1755.47 1886.15 120.17 o
19 4 1 177.98 23.86 71.56 o
21 4 1 31.38 -61.45 75.01 o
-20 5 1 470.99 468.11 145.85 o
-18 5 1 963.09 1078.25 101.53 o
-16 5 1 215.47 176.82 53.97 o
-14 5 1 3615.80 3555.28 116.54 o
-12 5 1 172.83 215.46 33.24 o
-10 5 1 989.96 1026.00 44.87 o
-8 5 1 8498.73 8665.80 109.41 o
-6 5 1 14941.26 14582.10 151.18 o
-4 5 1 6118.92 6664.42 103.40 o
-2 5 1 58384.99 58218.74 540.49 o
0 5 1 12375.64 12837.26 142.16 o
2 5 1 415.50 434.83 24.27 o
4 5 1 8671.17 8996.37 102.74 o
6 5 1 2027.78 2033.52 46.89 o
8 5 1 8450.11 8595.26 127.10 o
10 5 1 5686.71 5600.01 82.70 o
12 5 1 3688.59 3398.53 107.71 o
14 5 1 594.64 713.88 76.87 o
16 5 1 973.32 996.47 101.52 o
18 5 1 166.31 110.91 71.03 o
20 5 1 34.33 -37.04 73.04 o
22 5 1 213.44 187.07 103.06 o
-21 6 1 623.77 425.64 162.32 o
-19 6 1 183.19 168.44 74.85 o
-17 6 1 458.49 533.82 120.54 o
-15 6 1 891.70 941.51 78.39 o
-13 6 1 3884.93 3853.26 123.72 o
-11 6 1 1692.62 1843.02 59.13 o
-9 6 1 4235.75 4379.71 80.80 o
-7 6 1 1309.96 1394.11 42.28 o
-5 6 1 2002.03 1970.36 43.49 o
-3 6 1 311.43 361.21 25.64 o
-1 6 1 54451.29 55118.44 515.34 o
1 6 1 1004.17 1184.40 38.36 o
3 6 1 3924.62 4015.30 69.96 o
5 6 1 14916.20 14844.42 155.28 o
7 6 1 9724.15 9844.13 119.87 o
9 6 1 568.28 511.13 42.75 o
11 6 1 10462.22 10430.82 159.98 o
13 6 1 1686.45 1591.42 75.56 o
15 6 1 1596.64 1788.12 116.25 o
17 6 1 2172.47 2259.43 136.52 o
19 6 1 581.02 498.94 94.69 o
21 6 1 147.08 48.64 80.87 o
-22 7 1 8.17 -29.96 136.92 o
-20 7 1 9.23 -72.87 78.99 o
-18 7 1 1287.61 1407.26 114.73 o
-16 7 1 3181.01 3219.01 140.72 o
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-12 7 1 540.34 634.95 74.81 o
-10 7 1 1801.45 1851.49 75.37 o
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2 7 1 15187.76 15329.25 176.79 o
4 7 1 13222.53 12994.86 143.42 o
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10 7 1 3256.47 3219.10 106.73 o
12 7 1 1297.98 1284.07 69.79 o
14 7 1 628.78 560.73 66.32 o
16 7 1 655.92 662.93 91.73 o
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20 7 1 130.28 -29.33 76.67 o
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-17 8 1 1246.09 1140.70 105.76 o
-15 8 1 2037.72 2188.27 223.65 o
-13 8 1 2366.54 2413.54 149.16 o
-11 8 1 1245.03 1060.20 70.64 o
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-7 8 1 2292.44 2371.44 65.68 o
-5 8 1 8479.10 8390.26 143.01 o
-3 8 1 17487.95 17671.68 200.44 o
-1 8 1 1270.76 1376.24 55.12 o
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3 8 1 4266.68 4208.06 72.42 o
5 8 1 8501.63 8596.53 111.56 o
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9 8 1 12662.74 12387.73 173.85 o
11 8 1 4228.70 4324.68 103.74 o
13 8 1 414.79 389.98 52.16 o
15 8 1 239.22 273.12 74.28 o
17 8 1 520.66 426.35 90.78 o
19 8 1 449.74 173.03 86.10 o
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0 9 1 2313.97 2271.07 57.90 o
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4 9 1 10383.17 10676.75 132.01 o
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10 9 1 3894.01 3728.17 96.06 o
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14 9 1 784.37 742.04 90.07 o
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18 9 1 22.85 -19.04 79.46 o
20 9 1 18.80 -21.22 94.62 o
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-11 10 1 2225.38 2139.34 96.41 o
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-7 10 1 3260.61 3326.88 101.51 o
-5 10 1 5680.04 5539.83 101.44 o
-3 10 1 3222.86 3270.44 87.04 o
-1 10 1 1705.07 1722.34 54.29 o
1 10 1 3757.68 3780.97 74.47 o
3 10 1 9211.82 9366.96 123.53 o
5 10 1 992.19 958.82 45.17 o
7 10 1 1803.03 1835.35 66.52 o
9 10 1 1212.07 1159.70 68.98 o
11 10 1 603.39 605.80 56.48 o
13 10 1 447.45 498.59 92.17 o
15 10 1 2535.59 2538.66 145.65 o
17 10 1 103.80 -42.20 85.72 o
19 10 1 222.03 289.54 92.69 o
-20 11 1 62.92 94.06 168.87 o
-18 11 1 46.32 165.19 83.72 o
-16 11 1 579.83 700.63 96.67 o
-14 11 1 582.44 552.70 87.00 o
-12 11 1 713.63 758.47 128.12 o
-10 11 1 614.50 530.00 62.14 o
-8 11 1 4234.81 4188.14 195.54 o
-6 11 1 10434.00 10285.51 181.55 o
-4 11 1 7111.68 6817.08 115.93 o
-2 11 1 3788.12 3508.58 154.69 o
0 11 1 435.94 471.10 36.86 o
2 11 1 9928.45 9713.42 144.04 o
4 11 1 5096.91 5225.93 99.60 o
6 11 1 1686.22 1690.87 64.34 o
8 11 1 1255.72 1153.51 64.04 o
10 11 1 2224.59 2130.20 82.31 o
12 11 1 2592.17 2410.22 132.67 o
14 11 1 865.40 762.05 98.89 o
16 11 1 1111.60 920.69 120.52 o
18 11 1 221.72 271.36 94.03 o
-19 12 1 391.69 163.87 171.84 o
-17 12 1 344.68 314.97 90.58 o
-15 12 1 310.60 381.23 87.35 o
-13 12 1 295.02 302.59 79.35 o
-11 12 1 2567.03 2677.90 135.35 o
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-5 5 10 4392.49 4405.43 313.92 o
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-1 5 10 2260.21 2324.86 219.68 o
1 5 10 7633.26 7356.09 398.99 o
3 5 10 7440.84 7429.41 224.23 o
5 5 10 4324.62 4412.99 223.95 o
-8 6 10 82.53 303.41 130.77 o
-4 6 10 538.14 314.91 140.49 o
-2 6 10 769.07 761.05 143.96 o
0 6 10 388.04 287.27 77.18 o
2 6 10 578.67 602.05 107.43 o
4 6 10 1007.03 1100.06 115.89 o
-3 7 10 390.90 369.68 149.42 o
-1 7 10 2951.95 2892.15 155.94 o
1 7 10 3873.50 4137.63 189.64 o
3 7 10 1325.55 1355.77 129.85 o
5 7 10 2770.08 3118.82 360.26 o
-2 8 10 418.34 277.32 112.02 o
0 8 10 191.37 227.66 79.89 o
2 8 10 671.76 538.65 96.88 o
4 8 10 241.23 171.07 95.28 o
6 8 10 84.40 267.09 97.47 o
-3 9 10 816.84 571.13 113.35 o
-1 9 10 263.73 178.12 87.98 o
-3 2 11 44.11 143.86 128.78 o
-2 3 11 433.06 421.08 155.18 o
-1 4 11 142.92 87.51 132.55 o