data_2019712
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.1436
_cell_length_b                   7.1436
_cell_length_c                   22.2130
_exptl_crystal_F_000             1038.00
_reflns_d_resolution_high        0.7714
_cod_data_source_file            qs3044au116sup3.hkl
_cod_data_source_block           au116
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' au118 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            805.47
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 2 0 105790.95 92286.02 3408.09 o
0 3 0 402364.66 415253.16 8195.71 o
-2 4 0 46749.00 46899.84 2563.19 o
-4 5 0 25318.74 28413.71 1040.63 o
-1 5 0 25861.54 27290.87 601.94 o
-3 6 0 118691.58 106677.96 7244.61 o
0 6 0 69205.95 84066.27 2448.69 o
-5 7 0 7373.14 8460.45 600.71 o
-2 7 0 7043.75 6335.80 239.47 o
-7 8 0 2814.87 2731.85 280.34 o
-4 8 0 5420.35 5821.57 529.74 o
-1 8 0 3122.53 3053.00 140.48 o
-6 9 0 15500.84 15281.01 2114.61 o
-3 9 0 15484.18 15113.75 478.22 o
-1 1 1 7926.61 7140.47 483.76 o
-3 2 1 10176.52 9348.89 613.09 o
0 2 1 537.00 607.70 104.80 o
-5 3 1 962.11 812.34 118.08 o
-2 3 1 188.29 145.48 177.78 o
1 3 1 183.36 294.31 98.35 o
-7 4 1 411.87 393.23 60.13 o
-4 4 1 5371.61 5879.86 211.09 o
-1 4 1 14721.21 15105.31 1025.42 o
2 4 1 9791.36 10709.18 307.74 o
-9 5 1 2279.59 2612.09 425.59 o
-6 5 1 3684.94 4593.98 228.14 o
-3 5 1 878.76 887.20 101.45 o
0 5 1 219.92 183.58 125.12 o
3 5 1 607.98 614.14 85.43 o
-8 6 1 678.85 491.45 85.75 o
-5 6 1 1045.06 963.84 88.80 o
-2 6 1 582.11 576.92 72.36 o
1 6 1 68.81 84.84 92.53 o
-7 7 1 1724.63 1886.73 120.83 o
-4 7 1 6232.06 7317.77 547.58 o
-1 7 1 7221.46 7288.97 1212.06 o
-6 8 1 243.48 289.64 65.69 o
-3 8 1 18.37 35.58 66.50 o
0 8 1 233.72 252.17 68.30 o
-5 9 1 405.38 424.25 56.12 o
0 1 2 7152.33 7255.34 449.32 o
-2 2 2 17.74 64.41 111.40 o
1 2 2 5568.09 6796.70 264.54 o
-4 3 2 1368.58 1315.56 127.56 o
-1 3 2 29.95 84.05 83.85 o
2 3 2 1994.27 2194.54 122.64 o
-6 4 2 7197.84 7382.55 310.39 o
-3 4 2 12099.69 14276.71 456.80 o
0 4 2 6382.76 6155.97 290.10 o
3 4 2 1093.47 1247.56 90.43 o
-8 5 2 1526.88 1520.39 128.11 o
-5 5 2 1709.42 1803.72 156.67 o
-2 5 2 4.62 -11.43 73.77 o
1 5 2 2057.26 2178.89 101.45 o
4 5 2 1867.04 2169.45 86.80 o
-7 6 2 131.86 214.90 133.14 o
-4 6 2 8.78 45.59 71.20 o
-1 6 2 702.20 558.20 76.60 o
2 6 2 982.55 946.38 73.15 o
-6 7 2 5802.46 6190.94 269.38 o
-3 7 2 5429.54 4955.21 446.94 o
0 7 2 1741.20 1573.20 288.96 o
-8 8 2 861.82 1118.19 126.42 o
-5 8 2 429.29 615.69 128.07 o
-2 8 2 33.94 28.61 81.62 o
-4 9 2 121.55 175.02 95.29 o
1 1 3 485341.19 423735.28 10117.13 o
-1 2 3 354994.50 426665.09 7760.12 o
2 2 3 165829.89 160323.67 4746.30 o
-3 3 3 1.54 459.88 160.35 o
0 3 3 1.04 194.40 122.18 o
3 3 3 61.60 474.16 211.91 o
-5 4 3 120864.66 127802.59 3796.98 o
-2 4 3 225716.56 250435.52 4539.87 o
1 4 3 121613.23 140191.44 2783.28 o
4 4 3 23547.92 28339.53 1162.73 o
-7 5 3 30282.05 29881.47 1004.25 o
-4 5 3 88116.41 92459.95 4585.28 o
-1 5 3 87597.72 85140.87 2488.32 o
2 5 3 29954.39 33420.52 791.17 o
-9 6 3 88.87 123.52 49.39 o
-6 6 3 24.75 22.68 83.39 o
-3 6 3 4.10 69.95 109.59 o
0 6 3 3.40 92.85 111.17 o
3 6 3 57.58 78.20 49.82 o
-5 7 3 41232.33 44413.84 3006.59 o
-2 7 3 41719.70 37303.20 1145.91 o
1 7 3 14855.88 15058.16 1624.70 o
-7 8 3 10458.83 12005.15 866.81 o
-4 8 3 16442.56 14451.95 1693.97 o
-1 8 3 10164.56 8500.96 299.76 o
-6 9 3 2.81 70.25 68.50 o
-3 9 3 12.11 6.98 89.23 o
-1 1 4 187.49 219.81 78.49 o
-3 2 4 2332.19 2235.53 146.01 o
0 2 4 4904.05 5084.53 200.83 o
-5 3 4 2292.87 2169.52 220.58 o
-2 3 4 69.68 143.25 89.73 o
1 3 4 4067.91 4634.68 210.06 o
-7 4 4 2968.61 3593.10 347.41 o
-4 4 4 2675.42 2786.18 168.47 o
-1 4 4 114.96 176.00 73.33 o
2 4 4 389.79 501.58 76.64 o
-9 5 4 378.07 404.40 66.12 o
-6 5 4 2287.95 2549.47 198.42 o
-3 5 4 6543.00 6364.57 269.33 o
0 5 4 6288.19 5516.38 203.32 o
3 5 4 2046.40 2154.58 75.88 o
-8 6 4 374.99 421.42 121.68 o
-5 6 4 23.80 40.02 65.99 o
-2 6 4 1991.25 1830.09 89.26 o
1 6 4 2756.29 2368.58 251.79 o
-7 7 4 1110.03 1446.48 135.41 o
-4 7 4 557.62 475.20 116.52 o
-1 7 4 14.98 26.78 53.89 o
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-3 8 4 3398.50 2797.66 136.35 o
-5 9 4 473.79 499.21 119.08 o
0 1 5 667.00 828.60 108.73 o
-2 2 5 1174.07 1113.06 137.63 o
1 2 5 1946.71 2040.21 129.00 o
-4 3 5 6316.11 5153.84 202.20 o
-1 3 5 1617.54 1864.45 183.50 o
2 3 5 294.51 413.28 94.50 o
-6 4 5 1066.20 1173.28 139.61 o
-3 4 5 44.22 49.74 114.67 o
0 4 5 2208.05 2253.63 203.54 o
3 4 5 3635.62 4056.10 406.74 o
-8 5 5 813.92 1009.23 144.36 o
-5 5 5 2385.39 2461.93 118.78 o
-2 5 5 3316.33 3042.05 435.06 o
1 5 5 1859.00 1837.41 119.60 o
4 5 5 491.84 594.74 69.88 o
-7 6 5 4105.33 4435.11 930.79 o
-4 6 5 3988.89 3783.55 157.22 o
-1 6 5 532.19 581.67 66.24 o
2 6 5 84.83 120.51 49.31 o
-6 7 5 174.17 253.31 90.98 o
-3 7 5 110.68 97.35 79.92 o
0 7 5 981.73 1008.92 80.04 o
-5 8 5 1565.22 1596.44 277.13 o
-2 8 5 1184.36 964.31 81.99 o
-4 9 5 819.43 661.59 77.09 o
0 0 6 648784.63 677133.31 20007.39 o
1 1 6 67688.40 72238.68 3882.01 o
-1 2 6 133722.73 134952.67 7698.80 o
2 2 6 63657.95 60602.34 1324.24 o
-3 3 6 291019.25 279714.91 4487.74 o
0 3 6 291124.88 261105.03 5646.11 o
3 3 6 89640.25 104368.63 2175.00 o
-5 4 6 19285.02 20600.02 433.52 o
-2 4 6 32766.45 34568.90 879.05 o
1 4 6 18870.54 19189.81 961.77 o
4 4 6 4633.20 5503.35 133.43 o
-7 5 6 10361.30 12616.33 1436.17 o
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-1 5 6 35604.98 34391.43 1603.88 o
2 5 6 10771.24 11641.20 600.64 o
-6 6 6 52101.40 57346.00 4648.13 o
-3 6 6 88581.88 87858.00 2211.01 o
0 6 6 52278.32 51222.30 3794.97 o
-5 7 6 5883.14 7115.89 496.98 o
-2 7 6 5622.95 5375.09 295.92 o
1 7 6 2478.01 2400.79 282.82 o
-7 8 6 3978.00 5391.85 188.01 o
-4 8 6 7385.46 6126.37 543.68 o
-1 8 6 4358.15 4138.87 177.39 o
-1 1 7 2347.23 2327.24 154.71 o
-3 2 7 7256.89 6535.94 172.01 o
0 2 7 215.44 193.03 73.14 o
-5 3 7 1089.78 1122.07 98.10 o
-2 3 7 888.22 931.58 97.88 o
1 3 7 117.65 152.54 67.64 o
-7 4 7 9.82 65.39 65.13 o
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-1 4 7 9007.07 8103.05 340.59 o
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-3 5 7 1164.46 1118.40 142.30 o
0 5 7 78.81 110.75 62.60 o
3 5 7 505.17 521.75 53.74 o
-8 6 7 808.46 1044.56 94.09 o
-5 6 7 1632.92 1764.89 125.45 o
-2 6 7 1451.59 1190.58 80.52 o
1 6 7 453.04 349.93 59.22 o
-7 7 7 711.36 930.92 104.32 o
-4 7 7 3584.87 3700.64 170.14 o
-1 7 7 5035.40 4302.92 175.18 o
-6 8 7 451.34 497.11 62.94 o
-3 8 7 9.75 33.66 56.59 o
0 1 8 4007.27 3706.08 246.59 o
-2 2 8 91.10 140.18 63.08 o
1 2 8 5766.97 6043.25 177.56 o
-4 3 8 445.71 484.60 59.64 o
-1 3 8 20.27 26.31 72.34 o
2 3 8 892.67 933.81 71.76 o
-6 4 8 6936.17 7584.99 161.94 o
-3 4 8 9306.68 8955.48 463.96 o
0 4 8 3566.65 3402.18 213.89 o
3 4 8 320.34 370.56 56.09 o
-8 5 8 772.64 881.41 62.27 o
-5 5 8 535.58 662.64 82.54 o
-2 5 8 311.45 336.66 81.75 o
1 5 8 2747.99 2985.50 230.07 o
-7 6 8 1.81 56.83 76.36 o
-4 6 8 67.22 89.70 114.27 o
-1 6 8 467.99 456.20 74.17 o
2 6 8 553.62 531.11 61.89 o
-6 7 8 4809.49 5102.64 213.06 o
-3 7 8 3669.50 2962.85 238.45 o
0 7 8 837.42 736.99 142.74 o
-5 8 8 80.03 128.10 69.71 o
-2 8 8 207.49 211.44 69.51 o
0 0 9 1397.40 1351.78 236.20 o
1 1 9 334907.34 349235.22 8692.76 o
-1 2 9 165726.11 155132.45 8614.30 o
2 2 9 87160.20 83576.08 1750.64 o
-3 3 9 476.87 1022.22 261.72 o
0 3 9 515.12 512.66 75.68 o
3 3 9 10.27 30.94 67.21 o
-5 4 9 98212.16 99868.32 1613.77 o
-2 4 9 175847.34 173002.02 2928.52 o
1 4 9 98907.04 88894.12 1554.14 o
4 4 9 20355.96 22307.37 784.39 o
-7 5 9 17373.45 21375.55 454.02 o
-4 5 9 47757.30 50414.32 3792.22 o
-1 5 9 47479.48 42704.00 1848.07 o
2 5 9 17195.67 18079.48 880.17 o
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-3 6 9 122.14 14.37 100.84 o
0 6 9 23.79 64.85 80.54 o
-8 7 9 12434.07 14694.96 634.30 o
-5 7 9 34324.81 39290.65 1244.12 o
-2 7 9 34801.35 30465.66 906.11 o
1 7 9 12897.72 11247.11 1086.91 o
-7 8 9 6046.34 6927.94 251.09 o
-4 8 9 9233.40 7561.41 514.35 o
-1 8 9 5888.82 5145.56 198.58 o
-1 1 10 511.51 450.96 77.62 o
-3 2 10 3617.42 3364.05 153.79 o
0 2 10 8227.51 8218.60 373.15 o
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1 3 10 524.82 638.41 84.55 o
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-4 4 10 703.40 694.89 68.45 o
-1 4 10 19.99 26.43 87.78 o
2 4 10 567.98 630.92 61.07 o
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0 5 10 7975.69 8008.31 376.84 o
3 5 10 3005.72 3137.04 94.61 o
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-5 6 10 572.69 709.16 75.32 o
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1 6 10 813.26 756.12 61.72 o
-7 7 10 581.70 695.83 62.62 o
-4 7 10 253.89 313.43 100.39 o
-1 7 10 1.55 -8.75 63.95 o
-6 8 10 2274.89 2425.88 229.17 o
-3 8 10 3644.98 2568.87 95.24 o
0 1 11 539.89 550.17 68.85 o
-2 2 11 4922.52 4596.06 416.82 o
1 2 11 3761.83 3717.41 119.62 o
-4 3 11 804.34 682.44 76.01 o
-1 3 11 245.85 332.57 55.57 o
2 3 11 2748.71 2942.34 112.17 o
-6 4 11 1299.65 1385.00 70.37 o
-3 4 11 642.55 611.92 61.13 o
0 4 11 175.09 158.57 67.01 o
3 4 11 1056.47 1130.70 68.42 o
-8 5 11 1972.58 2428.48 102.67 o
-5 5 11 4737.12 4773.46 141.16 o
-2 5 11 4922.62 3890.64 134.25 o
1 5 11 2105.43 2082.51 182.83 o
-7 6 11 1227.94 1650.58 85.55 o
-4 6 11 489.62 556.18 80.46 o
-1 6 11 141.42 106.62 49.47 o
2 6 11 804.05 836.83 142.18 o
-6 7 11 292.16 433.33 88.38 o
-3 7 11 4.97 37.44 48.56 o
0 7 11 244.38 279.95 64.86 o
-5 8 11 2131.84 1955.45 105.67 o
-2 8 11 1332.04 1171.35 101.50 o
0 0 12 240377.22 287836.81 8372.16 o
1 1 12 35017.75 35683.00 463.41 o
-1 2 12 112697.23 102956.20 6087.65 o
2 2 12 60690.99 55343.42 1604.68 o
-3 3 12 127667.20 109692.45 5001.87 o
0 3 12 127760.76 117022.41 5233.52 o
3 3 12 42392.64 42482.30 739.15 o
-5 4 12 12644.41 11857.70 257.65 o
-2 4 12 19680.94 19457.51 570.32 o
1 4 12 12373.08 10542.40 259.70 o
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-7 5 12 11351.35 13231.94 289.36 o
-4 5 12 34839.17 35794.69 2162.00 o
-1 5 12 35402.09 27422.46 1036.28 o
2 5 12 11741.05 11971.67 897.26 o
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-3 6 12 41265.90 38079.50 1096.16 o
0 6 12 24977.80 21081.39 605.25 o
-5 7 12 4375.48 4786.49 205.21 o
-2 7 12 4190.67 3446.72 114.28 o
-4 8 12 7786.48 6522.00 547.68 o
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-3 2 13 992.34 982.92 71.06 o
0 2 13 481.40 510.26 66.02 o
-5 3 13 2277.50 2171.91 93.78 o
-2 3 13 3646.68 3776.36 227.03 o
1 3 13 2310.83 1987.00 80.79 o
-7 4 13 531.51 616.23 60.63 o
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-1 4 13 1280.87 1099.67 67.46 o
2 4 13 2315.49 1993.28 95.60 o
-6 5 13 1189.77 1361.25 71.70 o
-3 5 13 110.00 113.31 46.76 o
0 5 13 422.90 393.11 54.26 o
3 5 13 715.60 780.80 93.19 o
-5 6 13 2800.55 2985.70 93.90 o
-2 6 13 3179.06 2672.06 251.05 o
1 6 13 1454.95 1220.91 106.58 o
-7 7 13 1.81 42.55 57.74 o
-4 7 13 519.83 537.51 55.02 o
-1 7 13 1429.03 1185.30 176.77 o
-3 8 13 5.78 17.39 66.12 o
0 1 14 11.71 45.59 54.57 o
-2 2 14 377.68 317.28 89.85 o
1 2 14 837.51 912.83 72.33 o
-4 3 14 415.05 388.36 56.43 o
-1 3 14 1175.34 1215.50 71.32 o
2 3 14 1464.57 1339.29 102.32 o
-6 4 14 2239.88 1994.70 91.13 o
-3 4 14 1727.11 1693.20 147.07 o
0 4 14 98.23 93.34 57.18 o
3 4 14 121.37 94.02 73.57 o
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-2 5 14 0.36 54.46 56.78 o
1 5 14 824.43 739.04 122.73 o
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-4 6 14 841.02 807.43 96.03 o
-1 6 14 1010.42 823.58 55.83 o
-6 7 14 1545.04 1579.01 63.93 o
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0 7 14 13.26 7.23 57.52 o
-5 8 14 140.81 303.76 70.55 o
0 0 15 7564.21 8305.29 276.99 o
1 1 15 137656.27 135159.16 2764.81 o
-1 2 15 72423.21 69604.38 4741.02 o
2 2 15 42239.95 38871.98 1595.64 o
-3 3 15 3776.71 3242.43 313.12 o
0 3 15 3858.96 3652.25 143.20 o
3 3 15 869.74 863.18 131.71 o
-5 4 15 45067.09 38303.28 779.59 o
-2 4 15 77831.88 75880.98 4720.26 o
1 4 15 45466.66 36282.67 1816.14 o
-7 5 15 9876.72 10847.00 608.91 o
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-1 5 15 24360.29 21511.70 509.25 o
2 5 15 9779.99 8438.86 202.66 o
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-3 6 15 1230.24 1202.70 68.15 o
0 6 15 611.97 580.44 59.36 o
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-2 3 16 396.42 570.20 117.55 o
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-1 4 16 205.74 182.79 47.29 o
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0 5 16 3385.07 2821.60 277.61 o
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1 6 16 494.33 467.62 64.59 o
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0 1 17 173.22 269.89 64.51 o
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1 2 17 1106.73 1170.98 75.40 o
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-1 3 17 258.18 304.46 58.05 o
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0 4 17 130.57 152.40 54.30 o
3 4 17 504.85 635.27 90.23 o
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1 5 17 590.52 543.26 132.41 o
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-1 6 17 210.27 204.95 54.27 o
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0 0 18 79070.00 95906.78 2214.65 o
1 1 18 9980.09 10637.19 287.29 o
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0 3 18 45561.48 44948.04 1121.81 o
3 3 18 16637.16 16392.99 459.97 o
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1 4 18 4195.53 3641.05 130.97 o
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-1 5 18 19405.76 17693.08 447.11 o
2 5 18 6905.67 5882.68 418.09 o
-6 6 18 9975.91 10753.65 264.68 o
-3 6 18 15930.74 15123.30 502.72 o
0 6 18 10070.61 7647.57 448.03 o
-5 7 18 1650.49 1551.10 147.54 o
-2 7 18 1563.27 1268.27 57.77 o
-1 1 19 821.46 904.27 60.75 o
-3 2 19 58.29 73.84 45.35 o
0 2 19 652.63 696.50 64.48 o
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-2 3 19 2892.95 2804.28 111.26 o
1 3 19 2415.22 2038.47 132.72 o
-4 4 19 450.60 432.24 52.09 o
-1 4 19 44.45 71.77 52.11 o
2 4 19 562.26 555.92 66.75 o
-6 5 19 369.75 304.82 71.06 o
-3 5 19 7.16 11.12 50.92 o
0 5 19 289.66 286.04 56.22 o
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-2 6 19 2392.92 2078.81 156.89 o
0 1 20 520.23 568.14 57.69 o
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1 2 20 1.69 36.46 43.89 o
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0 4 20 241.89 222.61 47.33 o
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1 5 20 115.67 142.05 66.54 o
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1 1 21 38926.84 43116.38 1194.96 o
-1 2 21 27173.00 30167.36 500.47 o
2 2 21 17063.90 16052.91 410.12 o
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0 3 21 5250.66 5252.35 136.68 o
3 3 21 1607.59 1416.15 85.89 o
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1 4 21 13923.94 13987.48 1477.11 o
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-1 1 22 535.36 595.82 46.53 o
-3 2 22 96.49 153.10 46.68 o
0 2 22 76.42 123.77 57.57 o
-5 3 22 353.28 365.88 84.10 o
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1 3 22 773.97 766.84 52.01 o
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-1 4 22 906.35 950.05 57.20 o
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0 5 22 546.83 457.20 55.72 o
0 1 23 153.16 189.70 44.16 o
-2 2 23 89.63 124.11 60.85 o
1 2 23 3.15 22.64 59.33 o
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-1 3 23 17.91 28.19 50.73 o
2 3 23 250.03 272.95 72.81 o
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0 4 23 432.69 480.65 54.83 o
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1 1 24 717.76 1113.46 169.16 o
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2 2 24 9361.54 10695.72 303.19 o
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0 3 24 16010.03 17394.10 319.56 o
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-1 1 25 70.96 95.31 38.23 o
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0 2 25 12.30 64.98 45.24 o
-2 3 25 486.81 589.86 53.06 o
1 3 25 562.26 562.31 66.81 o
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0 1 26 113.82 85.11 39.15 o
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1 2 26 12.88 63.47 44.61 o
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0 0 27 3884.12 4521.67 177.02 o
1 1 27 10161.94 11452.58 371.29 o
-1 2 27 6307.79 6681.61 223.22 o
-1 1 28 339.30 385.83 39.55 o