#------------------------------------------------------------------------------
#$Date: 2020-08-07 06:25:20 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255164 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/88/1558815.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_1558815
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.5345
_cell_length_b                   10.5450
_cell_length_c                   11.2166
_exptl_crystal_F_000             1044.00
_reflns_d_resolution_high        0.7290
_cod_data_source_file            wm4134Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' 1_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            356.04
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
2 0 0 126761.69 134124.17 459.11 o
4 0 0 14097.45 14470.50 361.39 o
6 0 0 4142.20 4387.93 214.10 o
8 0 0 367.58 417.29 57.35 o
10 0 0 31.24 273.38 72.45 o
12 0 0 162.87 168.45 96.22 o
14 0 0 3654.07 3106.44 154.09 o
1 1 0 607.20 807.45 58.56 o
2 1 0 171.13 238.04 26.58 o
3 1 0 774.24 852.35 28.29 o
4 1 0 4934.01 5093.86 104.34 o
5 1 0 27788.68 28283.16 519.71 o
6 1 0 379.33 436.53 34.72 o
7 1 0 15726.62 15879.33 267.91 o
8 1 0 1358.11 1403.38 53.48 o
9 1 0 42597.89 40927.32 1090.27 o
10 1 0 12912.04 13051.37 126.59 o
11 1 0 23486.97 23310.21 90.55 o
12 1 0 759.41 782.64 59.77 o
13 1 0 3896.15 3758.08 145.75 o
14 1 0 807.61 847.27 68.08 o
0 2 0 64551.19 67437.64 2298.50 o
1 2 0 92167.30 92624.20 1288.88 o
2 2 0 29117.07 28497.45 430.87 o
3 2 0 4033.29 3911.31 43.26 o
4 2 0 10505.43 10665.22 298.96 o
5 2 0 24553.35 24899.31 609.71 o
6 2 0 8270.49 8501.58 224.23 o
7 2 0 4507.47 4660.31 63.66 o
8 2 0 285.94 374.72 43.30 o
9 2 0 16.26 69.34 39.78 o
10 2 0 243.01 301.10 35.77 o
11 2 0 114.21 83.92 67.32 o
12 2 0 146.11 141.00 75.85 o
13 2 0 1872.80 1928.81 100.15 o
14 2 0 433.08 376.36 64.72 o
1 3 0 12.12 216.22 21.82 o
2 3 0 4693.88 4881.08 64.09 o
3 3 0 30358.53 30233.44 365.15 o
4 3 0 18852.82 18903.99 250.21 o
5 3 0 651.99 727.72 34.79 o
6 3 0 26410.58 27493.77 813.98 o
7 3 0 4771.46 4945.98 109.57 o
8 3 0 18182.87 18432.57 318.20 o
9 3 0 1257.49 1347.56 39.44 o
10 3 0 42132.25 40649.55 729.11 o
11 3 0 1324.82 1297.21 49.90 o
12 3 0 24830.86 24824.90 421.12 o
13 3 0 535.39 620.11 60.11 o
14 3 0 9618.49 8959.74 533.09 o
0 4 0 2949.95 3356.35 154.62 o
1 4 0 77189.47 74682.59 1280.33 o
2 4 0 3280.45 3246.92 85.58 o
3 4 0 77322.83 75408.41 981.94 o
4 4 0 73.75 190.99 36.78 o
5 4 0 20921.70 20979.74 397.29 o
6 4 0 645.82 687.75 31.30 o
7 4 0 126.78 290.95 35.86 o
8 4 0 179.17 252.01 49.99 o
9 4 0 477.93 527.99 47.60 o
10 4 0 186.29 197.24 42.11 o
11 4 0 1671.08 1731.85 83.24 o
12 4 0 16.75 39.68 36.36 o
13 4 0 1204.88 1186.67 53.46 o
1 5 0 718.33 1198.48 63.99 o
2 5 0 3628.20 3833.41 114.91 o
3 5 0 19043.25 18905.18 182.82 o
4 5 0 1151.29 1431.52 92.31 o
5 5 0 19275.01 19571.36 284.33 o
6 5 0 9122.67 9242.49 94.07 o
7 5 0 6562.72 6791.69 185.39 o
8 5 0 5507.66 5623.36 140.49 o
9 5 0 2196.01 2354.07 53.28 o
10 5 0 12297.64 12570.93 239.77 o
11 5 0 5097.40 5036.28 158.16 o
12 5 0 4870.83 4851.34 163.05 o
13 5 0 4454.58 4166.38 185.53 o
0 6 0 70931.45 68932.79 1178.56 o
1 6 0 12047.40 11933.54 200.97 o
2 6 0 52826.50 52412.55 773.20 o
3 6 0 657.94 721.80 44.27 o
4 6 0 19534.07 19320.14 229.51 o
5 6 0 1101.80 1219.60 36.21 o
6 6 0 7074.81 7165.13 117.79 o
7 6 0 1298.63 1416.62 36.92 o
8 6 0 1716.43 1865.84 40.51 o
9 6 0 2105.71 2066.10 38.28 o
10 6 0 87.89 147.65 42.97 o
11 6 0 2760.00 2744.77 90.44 o
12 6 0 748.11 766.72 44.82 o
13 6 0 1014.03 895.47 65.06 o
1 7 0 248.36 658.53 76.65 o
2 7 0 37.05 156.21 29.72 o
3 7 0 4066.47 4268.36 81.23 o
4 7 0 4111.89 4109.29 102.38 o
5 7 0 11764.08 11685.05 139.88 o
6 7 0 15.89 28.29 34.94 o
7 7 0 20010.67 19830.63 190.06 o
8 7 0 15.37 74.22 36.69 o
9 7 0 31539.59 31752.00 240.15 o
10 7 0 257.11 277.08 36.36 o
11 7 0 14940.70 14915.74 310.73 o
12 7 0 277.17 291.92 45.51 o
0 8 0 26420.20 25479.31 590.72 o
1 8 0 7377.15 7175.82 91.14 o
2 8 0 12000.96 11891.58 198.95 o
3 8 0 386.70 458.67 35.45 o
4 8 0 6638.80 6628.35 196.34 o
5 8 0 2122.40 2115.25 49.40 o
6 8 0 3140.79 3201.65 104.12 o
7 8 0 6733.31 6713.74 79.88 o
8 8 0 543.21 714.05 42.74 o
9 8 0 4.18 93.89 40.94 o
10 8 0 268.69 239.00 37.43 o
11 8 0 126.55 152.84 40.92 o
12 8 0 592.30 565.10 64.63 o
1 9 0 100.84 164.10 37.68 o
2 9 0 5553.93 5518.92 116.02 o
3 9 0 5719.48 5895.74 103.38 o
4 9 0 20685.21 20587.49 306.09 o
5 9 0 81.38 92.33 34.44 o
6 9 0 8000.22 7986.47 129.05 o
7 9 0 7063.39 6882.49 127.85 o
8 9 0 11170.12 10926.06 255.52 o
9 9 0 4137.41 4053.22 116.78 o
10 9 0 6080.98 5846.01 185.36 o
11 9 0 1034.65 913.65 52.35 o
0 10 0 34.57 33.81 105.54 o
1 10 0 20966.35 20736.91 137.79 o
2 10 0 1238.48 1266.72 42.33 o
3 10 0 25518.85 25778.98 669.45 o
4 10 0 848.69 967.41 47.30 o
5 10 0 9733.17 9447.70 232.47 o
6 10 0 3997.30 4151.40 108.19 o
7 10 0 3861.73 3857.46 63.46 o
8 10 0 11.44 -2.99 37.58 o
9 10 0 35.53 57.73 35.55 o
10 10 0 7.77 51.02 54.96 o
1 11 0 96.23 266.23 68.10 o
2 11 0 3171.30 3198.41 58.29 o
3 11 0 5179.97 5223.55 120.88 o
4 11 0 4473.04 4730.90 141.24 o
5 11 0 1408.67 1584.02 86.12 o
6 11 0 11020.94 11359.50 136.10 o
7 11 0 197.08 141.30 57.44 o
8 11 0 7855.33 7965.99 163.43 o
9 11 0 180.87 160.11 56.50 o
0 12 0 371.12 513.04 92.31 o
1 12 0 506.46 547.36 44.02 o
2 12 0 6076.13 6327.24 78.28 o
3 12 0 5252.47 5378.93 72.08 o
4 12 0 8261.09 8592.06 205.14 o
5 12 0 894.30 919.61 80.78 o
6 12 0 4712.78 4983.68 102.07 o
7 12 0 279.76 325.87 57.90 o
8 12 0 1782.15 1784.58 62.28 o
1 13 0 585.66 696.23 46.67 o
2 13 0 22.38 -20.05 58.87 o
3 13 0 3426.65 3507.72 63.64 o
4 13 0 7.44 68.10 59.19 o
5 13 0 4537.24 4629.69 116.71 o
6 13 0 7.91 -2.01 61.19 o
0 14 0 2492.65 2434.25 96.56 o
1 14 0 287.43 277.24 53.40 o
2 14 0 5772.90 5765.58 70.40 o
3 14 0 793.19 769.27 62.28 o
1 0 1 34.32 306.23 19.02 o
2 0 1 26126.07 24777.38 1100.67 o
3 0 1 19.85 57.59 20.22 o
4 0 1 28978.10 28269.17 541.89 o
5 0 1 311.82 401.17 40.54 o
6 0 1 54531.61 54283.48 1338.41 o
7 0 1 1361.81 1358.34 42.13 o
8 0 1 25404.93 24927.24 838.49 o
9 0 1 3686.38 3791.94 97.50 o
10 0 1 13273.05 13306.17 275.49 o
11 0 1 782.77 766.37 51.96 o
12 0 1 1192.59 1293.44 66.00 o
13 0 1 1.68 -9.15 53.66 o
14 0 1 3634.04 3594.71 185.39 o
-14 1 1 665.25 614.23 76.05 o
-13 1 1 2767.29 2774.53 76.34 o
-12 1 1 1501.24 1342.31 112.44 o
-11 1 1 2232.00 2355.25 80.16 o
-10 1 1 502.86 576.66 128.12 o
-9 1 1 4157.28 4241.37 51.41 o
-8 1 1 3815.20 3731.24 74.99 o
-7 1 1 8618.91 8269.67 262.22 o
-6 1 1 12713.77 12319.37 260.13 o
-5 1 1 41243.46 40666.71 824.39 o
-4 1 1 26853.42 26840.07 516.56 o
-3 1 1 28025.92 28572.39 670.23 o
-2 1 1 15438.07 15495.04 195.92 o
-1 1 1 51925.18 50404.55 2739.77 o
0 1 1 14767.88 16192.81 340.04 o
1 1 1 52622.59 53390.95 1390.89 o
2 1 1 14808.80 15565.24 316.95 o
3 1 1 26661.27 26714.17 557.54 o
4 1 1 25490.39 25470.86 586.98 o
5 1 1 39031.64 39250.20 564.54 o
6 1 1 13476.54 13523.55 217.20 o
7 1 1 9589.59 9552.46 131.98 o
8 1 1 4058.83 3881.76 96.04 o
9 1 1 4298.90 4372.72 40.17 o
10 1 1 362.32 505.93 53.90 o
11 1 1 2246.89 2248.00 74.19 o
12 1 1 1348.00 1388.72 54.83 o
13 1 1 2944.27 2931.91 75.10 o
14 1 1 592.03 631.05 65.59 o
-14 2 1 2413.54 2202.16 90.67 o
-13 2 1 4258.71 4135.14 91.93 o
-12 2 1 1376.53 1473.58 87.19 o
-11 2 1 8790.79 8671.93 126.96 o
-10 2 1 9884.47 9625.14 154.66 o
-9 2 1 21723.49 20626.35 662.58 o
-8 2 1 7022.75 6596.27 218.71 o
-7 2 1 21117.00 21136.10 811.22 o
-6 2 1 36350.75 35739.92 589.58 o
-5 2 1 27570.77 27586.28 752.64 o
-4 2 1 28110.59 27515.79 243.38 o
-3 2 1 11818.00 11552.86 168.52 o
-2 2 1 2442.08 2286.63 39.56 o
-1 2 1 3330.95 3339.88 47.24 o
0 2 1 54.25 121.83 22.36 o
1 2 1 3128.21 3181.13 42.88 o
2 2 1 2810.82 2741.03 46.25 o
3 2 1 13402.86 13804.22 216.04 o
4 2 1 28852.95 29162.05 632.11 o
5 2 1 30130.72 30352.17 1074.00 o
6 2 1 34433.68 34179.15 769.48 o
7 2 1 21936.21 22253.57 463.34 o
8 2 1 6551.55 6461.63 166.25 o
9 2 1 20001.02 19931.90 382.67 o
10 2 1 10229.41 10137.53 148.78 o
11 2 1 9829.43 9941.54 144.38 o
12 2 1 1404.83 1461.60 95.32 o
13 2 1 3645.19 3639.53 105.90 o
14 2 1 2467.19 2505.76 117.90 o
-14 3 1 5819.40 5426.62 205.76 o
-13 3 1 847.34 848.48 85.33 o
-12 3 1 3895.78 3992.14 163.27 o
-11 3 1 103.55 117.62 47.92 o
-10 3 1 708.60 813.57 71.98 o
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-1 3 1 19762.02 20495.51 269.83 o
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2 3 1 12408.34 12345.91 227.06 o
3 3 1 3564.19 3735.22 52.37 o
4 3 1 52481.69 51341.56 626.18 o
5 3 1 4928.24 5172.70 99.48 o
6 3 1 34280.36 35062.00 904.53 o
7 3 1 836.28 891.54 26.94 o
8 3 1 1793.08 1837.32 37.58 o
9 3 1 2718.75 2751.85 44.26 o
10 3 1 682.24 781.76 53.55 o
11 3 1 98.82 172.93 44.07 o
12 3 1 4673.73 4671.24 323.05 o
13 3 1 1063.78 1056.32 65.18 o
14 3 1 5954.30 5765.44 241.59 o
-13 4 1 3848.64 3708.50 133.05 o
-12 4 1 1539.38 1630.83 74.89 o
-11 4 1 9325.25 8868.57 236.65 o
-10 4 1 4362.20 4267.36 129.07 o
-9 4 1 11857.83 11799.02 216.49 o
-8 4 1 6937.66 7154.12 221.48 o
-7 4 1 11474.48 11590.07 367.02 o
-6 4 1 3483.15 3511.31 98.00 o
-5 4 1 55492.26 54749.56 1547.75 o
-4 4 1 6599.01 6832.84 76.50 o
-3 4 1 20434.73 20134.73 197.53 o
-2 4 1 1601.23 1713.33 75.30 o
-1 4 1 5174.38 5331.37 156.47 o
0 4 1 122.36 296.33 37.92 o
1 4 1 4608.30 4724.41 82.95 o
2 4 1 2056.17 2035.67 39.51 o
3 4 1 20426.47 20366.05 395.51 o
4 4 1 6127.46 6188.67 82.39 o
5 4 1 53015.86 52431.74 780.36 o
6 4 1 3557.03 3606.08 45.03 o
7 4 1 12505.99 12620.16 318.05 o
8 4 1 6161.51 6362.94 166.16 o
9 4 1 13155.72 13309.86 197.10 o
10 4 1 4782.82 4815.18 61.84 o
11 4 1 8823.83 8869.13 130.98 o
12 4 1 1850.28 1891.27 66.56 o
13 4 1 3573.40 3358.34 107.81 o
-13 5 1 1335.40 1310.86 56.59 o
-12 5 1 2768.01 2628.81 118.26 o
-11 5 1 60.85 59.13 37.40 o
-10 5 1 829.18 911.13 39.66 o
-9 5 1 1938.84 2003.25 54.73 o
-8 5 1 4669.62 4942.45 151.41 o
-7 5 1 3692.48 3723.38 162.33 o
-6 5 1 13274.53 13109.66 266.54 o
-5 5 1 17988.86 18163.49 314.89 o
-4 5 1 35273.78 35085.90 513.37 o
-3 5 1 21661.30 21904.98 620.20 o
-2 5 1 20088.62 20601.06 745.30 o
-1 5 1 43271.63 42495.91 685.00 o
0 5 1 22992.53 23000.38 324.73 o
1 5 1 44050.16 43008.82 381.20 o
2 5 1 16707.03 16641.47 200.42 o
3 5 1 20690.65 20077.30 261.69 o
4 5 1 37992.06 38212.52 281.36 o
5 5 1 18184.79 18144.86 263.89 o
6 5 1 14171.57 14011.75 215.28 o
7 5 1 2949.51 3003.91 83.26 o
8 5 1 4233.48 4294.39 56.27 o
9 5 1 1665.24 1664.80 36.21 o
10 5 1 771.19 837.63 72.17 o
11 5 1 129.02 151.57 43.22 o
12 5 1 3111.26 3253.75 101.65 o
13 5 1 1336.32 1238.90 47.39 o
-13 6 1 1461.42 1283.14 84.19 o
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-11 6 1 133.89 120.16 41.02 o
-10 6 1 13226.84 13439.79 189.87 o
-9 6 1 191.77 202.64 42.36 o
-8 6 1 18234.37 18543.81 340.13 o
-7 6 1 2663.49 2856.67 60.59 o
-6 6 1 18904.88 19052.67 536.21 o
-5 6 1 8086.09 8137.73 166.23 o
-4 6 1 15313.79 15796.83 325.57 o
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-2 6 1 6644.34 6733.38 112.59 o
-1 6 1 20204.51 19927.17 361.69 o
0 6 1 3291.44 3837.90 222.05 o
1 6 1 21357.59 20983.55 188.18 o
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3 6 1 14293.88 13993.79 195.90 o
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6 6 1 16652.27 16660.00 304.45 o
7 6 1 2726.58 2804.28 65.46 o
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9 6 1 517.54 515.28 43.03 o
10 6 1 13574.31 13418.51 248.27 o
11 6 1 195.22 207.13 42.14 o
12 6 1 4620.87 4649.96 108.48 o
13 6 1 1460.35 1310.18 60.92 o
-12 7 1 295.84 286.12 34.49 o
-11 7 1 1748.80 1821.91 42.96 o
-10 7 1 10.61 -0.25 39.77 o
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-6 7 1 1017.30 1123.54 32.71 o
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0 7 1 5443.46 5529.08 79.49 o
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5 9 1 2024.27 1970.85 61.75 o
6 9 1 1464.77 1508.95 74.51 o
7 9 1 1677.31 1672.32 44.17 o
8 9 1 247.80 353.24 41.83 o
9 9 1 1707.71 1695.44 101.06 o
10 9 1 297.98 269.77 42.74 o
11 9 1 131.67 217.89 72.70 o
-10 10 1 46.81 14.11 60.62 o
-9 10 1 6494.40 6773.54 99.41 o
-8 10 1 455.54 612.96 66.23 o
-7 10 1 9632.22 9919.14 177.25 o
-6 10 1 624.04 693.84 49.66 o
-5 10 1 5785.82 5931.45 120.65 o
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-3 10 1 4359.85 4447.36 55.50 o
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0 10 1 226.16 357.07 40.07 o
1 10 1 767.05 829.60 59.73 o
2 10 1 174.82 205.09 35.42 o
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6 10 1 681.16 654.03 41.80 o
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8 10 1 425.59 406.91 41.09 o
9 10 1 6476.33 6189.86 248.15 o
10 10 1 49.50 65.21 41.70 o
-9 11 1 263.81 242.53 70.74 o
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3 7 13 53.59 27.04 44.26 o
0 0 14 20.58 79.00 60.07 o
1 0 14 454.26 420.52 44.53 o
2 0 14 473.42 488.99 48.10 o
3 0 14 1290.07 1245.86 70.91 o
4 0 14 207.81 208.21 38.69 o
5 0 14 1833.71 1800.19 72.85 o
-5 1 14 455.71 376.80 47.00 o
-4 1 14 4168.84 4209.74 244.67 o
-3 1 14 2062.94 2144.22 128.15 o
-2 1 14 8779.96 8311.94 375.63 o
-1 1 14 2140.16 2091.64 108.58 o
0 1 14 4805.58 4996.14 194.78 o
1 1 14 1631.04 1750.41 53.76 o
2 1 14 9107.21 9202.81 426.91 o
3 1 14 2051.91 2195.85 96.79 o
4 1 14 4153.93 4198.73 205.47 o
5 1 14 476.69 529.69 53.56 o
-5 2 14 2134.47 1772.00 122.76 o
-4 2 14 1031.05 1108.81 83.91 o
-3 2 14 649.81 736.59 50.94 o
-2 2 14 2204.75 2388.38 135.42 o
-1 2 14 196.25 155.84 45.01 o
0 2 14 1107.49 1159.89 64.78 o
1 2 14 214.46 272.42 52.07 o
2 2 14 1954.32 1930.06 68.04 o
3 2 14 728.98 889.25 64.46 o
4 2 14 1307.70 1450.12 89.76 o
5 2 14 2416.55 2489.62 122.05 o
-5 3 14 4760.65 3775.28 360.01 o
-4 3 14 121.70 55.01 64.47 o
-3 3 14 10319.21 9096.67 489.91 o
-2 3 14 297.00 368.38 44.57 o
-1 3 14 7547.11 8173.90 426.97 o
0 3 14 437.65 365.31 95.62 o
1 3 14 6919.46 6730.08 222.36 o
2 3 14 393.73 371.89 45.51 o
3 3 14 10280.92 10618.73 318.71 o
4 3 14 71.23 79.70 45.17 o
5 3 14 4315.71 4707.87 129.31 o
-4 4 14 3955.45 3167.73 226.93 o
-3 4 14 182.47 187.89 57.14 o
-2 4 14 289.29 326.42 74.13 o
-1 4 14 14.65 15.52 37.20 o
0 4 14 1016.69 1168.99 43.02 o
1 4 14 17.62 92.99 46.33 o
2 4 14 351.28 400.85 46.64 o
3 4 14 182.30 254.01 45.48 o
4 4 14 4257.74 4272.87 147.28 o
-3 5 14 2915.07 2619.82 179.03 o
-2 5 14 3336.61 2923.52 273.79 o
-1 5 14 3218.45 2939.99 180.68 o
0 5 14 2331.59 2134.23 127.87 o
1 5 14 3212.26 3302.95 132.81 o
2 5 14 3812.33 3501.26 154.79 o
3 5 14 2575.66 2502.54 126.02 o
0 6 14 221.40 106.72 155.44 o
1 0 15 10872.65 10448.93 393.68 o
2 0 15 1276.72 1237.25 66.68 o
3 0 15 5208.48 5303.72 288.52 o
-2 1 15 1563.60 1407.03 53.99 o
-1 1 15 487.04 418.94 48.50 o
0 1 15 734.58 673.20 42.11 o
1 1 15 405.39 459.02 50.68 o
2 1 15 1360.07 1338.10 66.68 o
-2 2 15 4687.32 4258.01 227.67 o
-1 2 15 2315.72 2353.39 138.19 o
0 2 15 6319.83 5710.39 226.54 o
1 2 15 3056.75 2953.81 134.11 o
2 2 15 4117.28 3912.34 190.91 o
0 3 15 4.86 62.21 97.48 o