data_2105919
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.3449
_cell_length_b                   12.0874
_cell_length_c                   12.7581
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.7197
_cod_data_source_file            xk5015cmpd_5_19.0_kbarsup47.hkl
_cod_data_source_block           cmpd_5_19.0_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' S3PDI2 in P2(1)2(1)2(1) I19 19.0 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            310.39
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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 35248.88 32532.02 656.38 o
4 0 0 416.96 474.17 146.08 o
6 0 0 441.38 729.80 229.51 o
8 0 0 436.91 766.52 287.32 o
10 0 0 0.80 136.62 296.86 o
1 1 0 90.45 151.43 34.80 o
2 1 0 4.28 44.09 28.67 o
3 1 0 1201.35 1270.00 149.47 o
4 1 0 18166.48 18665.78 544.19 o
5 1 0 3125.76 3326.74 263.71 o
6 1 0 1064.73 1046.13 186.28 o
7 1 0 5663.45 5952.31 501.56 o
8 1 0 1901.36 2416.28 356.71 o
9 1 0 1591.56 1575.82 419.03 o
10 1 0 0.41 -179.96 362.47 o
2 2 0 36911.82 37637.04 1138.53 o
3 2 0 19911.51 19266.18 640.37 o
4 2 0 16308.25 16165.95 480.47 o
5 2 0 3061.06 3497.57 274.04 o
6 2 0 8124.42 8811.24 474.98 o
7 2 0 181.86 280.59 141.85 o
8 2 0 1507.82 1128.45 365.57 o
9 2 0 84.27 27.33 219.48 o
10 2 0 58.35 -17.34 405.09 o
2 3 0 293.78 364.96 213.75 o
3 3 0 4815.03 5609.41 448.84 o
4 3 0 6905.14 6793.28 609.74 o
5 3 0 4.98 65.03 125.52 o
6 3 0 387.73 473.21 158.97 o
7 3 0 44.42 -34.10 132.16 o
8 3 0 7583.15 8024.50 823.00 o
9 3 0 653.30 611.78 430.77 o
4 4 0 28836.60 32795.99 2275.91 o
6 4 0 941.67 1089.26 642.28 o
7 4 0 129.96 -195.98 166.27 o
8 4 0 852.96 932.80 395.08 o
9 4 0 1403.08 2228.69 846.51 o
1 0 1 18914.30 17764.93 310.17 o
2 0 1 831.87 651.18 96.39 o
3 0 1 15413.50 15761.92 564.94 o
4 0 1 5816.89 5687.27 281.85 o
5 0 1 1895.78 1826.22 197.41 o
6 0 1 7338.29 7748.96 408.50 o
7 0 1 1984.89 2282.18 292.48 o
8 0 1 2655.96 3108.85 367.94 o
9 0 1 962.26 221.73 259.51 o
10 0 1 0.32 8.11 249.16 o
-10 1 1 449.93 642.60 445.81 o
-9 1 1 36.23 216.39 186.57 o
-8 1 1 2564.42 2347.16 353.42 o
-7 1 1 7603.20 8338.93 660.25 o
-6 1 1 1105.22 1095.71 165.92 o
-5 1 1 21992.78 22235.14 627.38 o
-4 1 1 19988.87 19653.52 602.14 o
-3 1 1 5479.65 5944.01 235.55 o
-2 1 1 10505.07 10544.90 229.98 o
-1 1 1 25358.57 22522.99 423.84 o
0 1 1 17969.38 16043.12 354.64 o
1 1 1 24304.35 23095.61 313.59 o
2 1 1 10553.35 10687.47 204.58 o
3 1 1 5725.33 6212.86 278.74 o
4 1 1 20018.77 19976.03 566.73 o
5 1 1 23066.18 22369.73 1348.93 o
6 1 1 1070.56 820.95 198.45 o
7 1 1 7448.87 8457.64 597.46 o
8 1 1 2650.67 2695.26 313.74 o
9 1 1 38.46 95.15 248.88 o
10 1 1 497.68 -88.55 397.54 o
-10 2 1 5.43 259.59 448.33 o
-9 2 1 763.15 921.11 308.86 o
-8 2 1 312.07 147.42 175.57 o
-7 2 1 1772.71 1996.01 279.40 o
-6 2 1 871.77 1126.42 215.90 o
-5 2 1 1742.81 1962.01 321.22 o
-4 2 1 11631.26 11033.94 459.53 o
-3 2 1 16171.27 16142.50 880.45 o
-2 2 1 769.55 743.21 73.09 o
-1 2 1 5368.67 5136.57 313.57 o
0 2 1 33326.29 31432.65 635.86 o
1 2 1 4973.79 4861.97 223.31 o
2 2 1 932.61 859.30 156.15 o
3 2 1 16685.83 17633.23 533.70 o
4 2 1 12095.15 12801.53 379.10 o
5 2 1 1698.56 1604.71 192.03 o
6 2 1 727.14 841.94 171.73 o
7 2 1 1782.24 1886.81 296.43 o
8 2 1 356.21 297.05 178.22 o
9 2 1 728.95 675.14 492.55 o
-9 3 1 1198.14 344.21 261.83 o
-8 3 1 141.65 207.26 170.55 o
-7 3 1 909.81 713.58 284.62 o
-6 3 1 1791.67 1938.35 312.67 o
-5 3 1 4513.53 5407.69 455.05 o
-4 3 1 2796.83 2884.31 348.92 o
-3 3 1 31128.58 33194.85 1026.10 o
-2 3 1 11412.85 10604.16 927.07 o
-1 3 1 96344.27 80627.97 6536.95 o
0 3 1 4660.83 3310.78 494.48 o
3 3 1 31322.35 33097.53 1911.67 o
4 3 1 2718.56 2771.22 304.28 o
5 3 1 4465.13 4752.79 367.15 o
6 3 1 1778.40 1793.51 262.10 o
7 3 1 851.86 233.92 745.98 o
8 3 1 153.63 249.66 216.95 o
9 3 1 1111.10 1516.86 716.94 o
-9 4 1 228.49 829.43 585.60 o
-8 4 1 782.71 302.49 226.02 o
-7 4 1 1547.01 1085.17 270.17 o
-6 4 1 4083.62 3501.99 482.79 o
-5 4 1 1015.85 1145.99 264.51 o
-4 4 1 10105.56 9789.39 711.34 o
-3 4 1 2774.96 3462.77 360.22 o
-2 4 1 10700.70 12293.26 1177.99 o
5 4 1 1048.47 1326.82 520.77 o
6 4 1 4108.54 4668.04 562.44 o
7 4 1 1628.45 1647.91 379.92 o
8 4 1 746.48 2531.02 849.14 o
-9 5 1 567.21 1511.55 735.59 o
-8 5 1 1816.05 2581.37 871.84 o
-7 5 1 1875.66 2562.44 821.78 o
-6 5 1 663.05 388.21 246.82 o
-5 5 1 14400.74 13908.04 1443.64 o
-4 5 1 8992.48 10417.90 1336.50 o
6 5 1 604.32 766.01 436.17 o
7 5 1 1980.13 2607.46 842.08 o
2 0 2 86700.23 88465.35 1212.19 o
3 0 2 9696.75 10711.50 273.22 o
4 0 2 1111.55 961.08 79.04 o
5 0 2 1617.39 1919.70 193.36 o
6 0 2 356.61 384.82 126.50 o
7 0 2 1693.07 1478.80 261.18 o
8 0 2 1320.25 1049.50 307.30 o
9 0 2 655.46 271.13 263.85 o
10 0 2 912.83 437.97 380.83 o
-10 1 2 373.20 526.31 417.63 o
-9 1 2 97.31 314.71 248.32 o
-7 1 2 1313.22 1518.47 244.41 o
-6 1 2 250.18 294.67 121.83 o
-5 1 2 12473.89 13666.31 700.90 o
-4 1 2 3374.38 3056.14 215.43 o
-3 1 2 1756.25 3740.06 437.72 o
-2 1 2 4921.27 4761.47 195.61 o
-1 1 2 38532.59 38056.90 404.74 o
0 1 2 16915.01 16605.77 561.53 o
1 1 2 38044.11 38334.48 711.55 o
2 1 2 4844.50 4780.70 274.24 o
3 1 2 1888.73 4328.95 847.71 o
4 1 2 3753.68 3577.60 184.15 o
5 1 2 12471.62 13252.78 528.60 o
6 1 2 226.26 438.00 149.97 o
7 1 2 1396.80 1699.39 256.09 o
8 1 2 55.12 82.74 145.59 o
9 1 2 87.53 -45.63 244.57 o
-9 2 2 752.32 809.06 422.01 o
-8 2 2 2819.49 3098.52 408.99 o
-7 2 2 2144.32 2193.92 321.50 o
-6 2 2 11782.21 12092.07 730.69 o
-5 2 2 4688.44 5270.33 436.42 o
-4 2 2 29069.73 29971.76 750.58 o
-3 2 2 15031.63 14809.71 369.50 o
-2 2 2 18888.96 18601.02 363.67 o
-1 2 2 5262.18 5394.38 223.77 o
0 2 2 11525.19 11519.21 277.05 o
1 2 2 5450.11 5695.92 260.28 o
2 2 2 17263.05 17358.66 390.54 o
3 2 2 15293.88 14996.03 375.76 o
4 2 2 29091.31 30899.93 781.17 o
6 2 2 11664.42 12757.22 759.44 o
7 2 2 2250.71 1929.63 269.59 o
8 2 2 2700.40 2099.99 597.62 o
9 2 2 766.31 125.64 376.61 o
-9 3 2 225.23 1080.35 643.19 o
-8 3 2 1569.91 1016.42 291.92 o
-7 3 2 345.60 953.13 236.15 o
-6 3 2 2789.53 3279.66 398.41 o
-5 3 2 943.14 1065.69 245.49 o
-4 3 2 8068.35 8047.90 404.99 o
-3 3 2 5597.78 5118.04 320.45 o
-2 3 2 26978.06 27585.70 575.67 o
-1 3 2 11871.64 11678.29 485.47 o
0 3 2 12701.33 14311.94 489.62 o
1 3 2 11310.10 11182.48 591.14 o
2 3 2 26336.61 27973.53 800.76 o
3 3 2 5618.56 5643.43 558.30 o
4 3 2 7786.01 8240.20 461.05 o
5 3 2 921.34 955.75 205.69 o
6 3 2 2667.38 2894.84 582.56 o
7 3 2 393.74 1138.81 316.59 o
8 3 2 1573.41 1480.40 469.03 o
-9 4 2 1271.24 693.75 387.25 o
-8 4 2 943.92 859.71 380.00 o
-7 4 2 3203.60 2961.35 599.59 o
-6 4 2 5406.69 5687.77 602.63 o
-5 4 2 272.22 532.72 197.00 o
-4 4 2 6411.23 6632.20 530.18 o
-3 4 2 18437.36 20407.73 952.19 o
-2 4 2 13589.89 13239.37 857.69 o
-1 4 2 4525.11 4381.08 482.90 o
0 4 2 24741.83 23733.45 1304.09 o
1 4 2 4014.45 3456.41 506.04 o
4 4 2 6585.95 7103.38 730.90 o
5 4 2 322.93 629.35 164.17 o
6 4 2 5588.28 7108.62 830.13 o
-9 5 2 155.64 606.11 544.59 o
-8 5 2 552.41 524.17 483.14 o
-7 5 2 816.17 954.77 381.66 o
-6 5 2 473.32 250.53 187.68 o
-5 5 2 4668.45 5467.84 559.29 o
-4 5 2 15981.26 16901.01 1635.94 o
-3 5 2 1678.24 1628.87 298.00 o
-2 5 2 6088.24 6703.95 891.71 o
5 5 2 4350.05 5258.03 587.95 o
6 5 2 486.46 948.71 505.87 o
7 5 2 874.06 1115.90 582.13 o
-8 6 2 1077.68 1428.86 710.18 o
-7 6 2 140.29 240.93 383.80 o
-6 6 2 995.97 1513.35 638.95 o
-5 6 2 80.24 90.63 180.00 o
-4 6 2 2270.09 2714.13 723.46 o
-3 6 2 5024.44 6271.46 1006.37 o
6 6 2 1019.47 1796.49 689.74 o
7 6 2 126.40 115.07 328.36 o
2 0 3 4982.62 5118.11 687.04 o
3 0 3 10310.41 10195.74 580.64 o
4 0 3 5756.58 5258.81 303.08 o
5 0 3 12320.96 11386.31 714.08 o
6 0 3 537.48 303.46 123.53 o
7 0 3 4177.45 4593.19 586.92 o
8 0 3 220.87 340.78 234.96 o
9 0 3 3626.33 5046.87 912.44 o
10 0 3 17.09 3755.03 1096.65 o
-9 1 3 779.23 269.73 431.57 o
-8 1 3 643.22 860.03 239.21 o
-7 1 3 455.54 418.81 175.62 o
-6 1 3 1754.20 1739.05 341.48 o
-5 1 3 8447.76 9085.06 669.58 o
-4 1 3 171.61 101.18 61.51 o
-3 1 3 51090.63 48093.64 860.58 o
-2 1 3 39733.47 37919.45 858.48 o
-1 1 3 10602.05 10856.75 520.06 o
0 1 3 6707.91 5736.73 601.12 o
1 1 3 10465.79 11267.18 835.39 o
2 1 3 39076.47 39507.97 1291.14 o
3 1 3 51020.60 48570.09 1303.15 o
4 1 3 78.92 173.68 62.16 o
5 1 3 8511.46 8013.42 479.55 o
6 1 3 1703.13 1517.26 238.03 o
7 1 3 494.29 270.80 240.78 o
8 1 3 577.82 358.64 332.32 o
9 1 3 689.71 1065.31 675.37 o
-9 2 3 291.50 381.83 325.58 o
-8 2 3 647.17 910.47 335.72 o
-7 2 3 1782.21 1775.93 332.05 o
-6 2 3 15159.45 15762.70 906.50 o
-5 2 3 3210.67 3228.86 345.94 o
-4 2 3 4402.62 4575.83 266.63 o
-3 2 3 13780.66 13473.64 376.38 o
-2 2 3 17650.07 16999.66 361.18 o
-1 2 3 9450.37 9001.74 346.90 o
0 2 3 4270.68 4372.98 236.98 o
1 2 3 9304.50 9296.57 416.75 o
2 2 3 17188.65 17186.42 409.54 o
3 2 3 14203.65 13989.71 417.22 o
4 2 3 4231.71 4360.88 277.74 o
5 2 3 3169.21 3269.65 320.96 o
6 2 3 15226.53 14879.84 1157.99 o
7 2 3 1844.67 1618.32 326.06 o
8 2 3 596.46 1460.10 378.84 o
-9 3 3 124.90 281.79 431.25 o
-8 3 3 1444.74 1413.78 547.95 o
-7 3 3 1382.69 1128.89 279.59 o
-6 3 3 456.43 160.75 166.42 o
-5 3 3 159.62 20.23 105.74 o
-4 3 3 4616.76 4210.74 273.70 o
-3 3 3 346.29 426.40 77.58 o
-2 3 3 3424.07 3088.77 178.85 o
-1 3 3 91260.27 89410.66 1319.30 o
0 3 3 1269.16 1207.31 91.07 o
1 3 3 90806.42 88545.08 1779.89 o
2 3 3 3340.94 2644.89 238.84 o
3 3 3 213.98 229.06 82.76 o
4 3 3 4590.76 4474.59 339.49 o
5 3 3 132.99 36.27 128.53 o
6 3 3 538.07 -88.36 646.59 o
7 3 3 1348.60 1104.39 393.52 o
8 3 3 1408.90 2597.06 1214.02 o
-9 4 3 184.95 -749.41 404.63 o
-8 4 3 853.83 469.14 458.58 o
-7 4 3 364.95 301.35 262.67 o
-6 4 3 3378.22 3867.52 504.90 o
-5 4 3 12196.18 12563.74 804.39 o
-4 4 3 2072.15 2099.17 277.26 o
-3 4 3 2853.61 2959.65 218.04 o
-2 4 3 3473.82 3225.92 171.46 o
-1 4 3 6641.94 6859.24 362.73 o
0 4 3 26112.65 24371.71 1060.36 o
1 4 3 6395.50 6277.70 519.62 o
2 4 3 3452.56 3581.18 332.87 o
3 4 3 2764.49 2650.31 218.15 o
4 4 3 2013.42 2363.26 268.61 o
5 4 3 12241.98 13757.18 833.44 o
6 4 3 3453.38 3983.93 918.60 o
7 4 3 417.04 487.39 422.03 o
-9 5 3 74.57 -403.97 338.36 o
-8 5 3 9.37 274.62 414.25 o
-7 5 3 7234.46 8979.63 1476.87 o
-6 5 3 2421.82 2659.30 781.57 o
-5 5 3 13273.61 13857.10 865.61 o
-4 5 3 335.37 234.83 126.68 o
-3 5 3 2752.11 2528.21 383.53 o
-2 5 3 14362.54 14278.83 561.32 o
-1 5 3 8187.08 8706.57 613.12 o
0 5 3 95.43 186.92 86.39 o
1 5 3 8263.72 7765.91 758.15 o
2 5 3 14104.51 13432.02 1146.94 o
4 5 3 250.35 273.41 140.46 o
5 5 3 12846.57 13898.08 1029.45 o
6 5 3 2450.87 2969.90 828.00 o
7 5 3 7142.27 8659.00 1474.88 o
-8 6 3 60.76 68.46 359.89 o
-7 6 3 1202.61 1099.65 524.28 o
-6 6 3 1545.19 1710.28 463.04 o
-5 6 3 1517.86 1828.98 449.65 o
-4 6 3 6064.97 7921.82 615.59 o
-3 6 3 9884.66 10692.06 730.70 o
-2 6 3 3936.20 4031.62 706.32 o
-1 6 3 3713.77 3724.65 437.27 o
0 6 3 18752.21 17366.42 1339.84 o
4 6 3 6134.80 7730.60 1058.59 o
5 6 3 1553.73 2112.65 442.41 o
6 6 3 1544.23 1754.47 677.73 o
-7 7 3 167.20 189.72 381.38 o
-6 7 3 236.09 671.72 485.86 o
-5 7 3 4002.98 5115.68 1062.75 o
-3 7 3 16141.26 18085.84 1701.94 o
6 7 3 244.25 1063.68 569.28 o
7 7 3 219.46 626.86 504.47 o
3 0 4 12983.66 12614.31 842.31 o
4 0 4 11766.97 13241.70 999.91 o
5 0 4 483.31 359.96 171.89 o
6 0 4 6242.34 6580.12 677.15 o
7 0 4 191.44 114.43 145.38 o
8 0 4 3.93 -129.53 372.21 o
9 0 4 336.47 60.26 329.09 o
-9 1 4 267.66 78.55 540.43 o
-8 1 4 586.67 602.65 232.51 o
-7 1 4 960.36 500.01 234.28 o
-6 1 4 1694.38 1412.37 383.16 o
-5 1 4 2295.91 2458.23 365.23 o
-4 1 4 3852.67 4327.24 345.48 o
-3 1 4 8076.03 8699.14 452.13 o
-2 1 4 36504.06 38498.62 1072.76 o
-1 1 4 42270.46 50207.31 1470.53 o
0 1 4 215.44 98.57 191.79 o
1 1 4 42474.16 55249.30 2342.36 o
2 1 4 37083.04 46134.50 2081.83 o
3 1 4 7876.69 8729.23 860.36 o
4 1 4 3761.80 3867.16 442.66 o
5 1 4 2335.80 2706.90 297.37 o
6 1 4 1631.77 1492.45 288.41 o
7 1 4 885.45 1282.92 423.65 o
8 1 4 571.74 859.42 579.25 o
-9 2 4 1953.01 514.30 1221.34 o
-8 2 4 994.37 253.33 586.12 o
-7 2 4 3358.14 3354.98 444.04 o
-6 2 4 6166.25 9622.26 1172.08 o
-5 2 4 2865.41 3485.15 367.18 o
-4 2 4 10478.85 10406.05 463.70 o
-3 2 4 1056.15 1176.16 147.99 o
-2 2 4 39261.21 36187.29 673.42 o
-1 2 4 15602.45 15144.10 510.18 o
0 2 4 5071.07 4485.30 239.65 o
1 2 4 14649.44 14668.85 766.89 o
2 2 4 39292.73 36552.96 1214.15 o
3 2 4 909.50 1082.45 143.21 o
4 2 4 10404.95 10845.16 475.13 o
5 2 4 2699.70 2537.94 249.03 o
6 2 4 6402.08 7255.14 698.95 o
7 2 4 3260.18 3358.36 904.56 o
8 2 4 1067.21 1132.15 616.11 o
-9 3 4 391.25 53.73 550.65 o
-8 3 4 355.27 118.80 351.05 o
-7 3 4 2273.58 2769.30 582.00 o
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-5 3 4 2430.53 2652.85 389.04 o
-4 3 4 1692.26 1892.34 192.77 o
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-2 3 4 36639.16 35485.07 780.89 o
-1 3 4 249.03 222.65 64.32 o
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1 3 4 248.85 144.71 53.33 o
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3 3 4 2352.27 2767.13 225.52 o
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5 3 4 2372.43 2190.70 252.15 o
7 3 4 2288.82 2596.06 569.12 o
8 3 4 325.64 229.20 388.22 o
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-7 4 4 1213.12 777.28 357.03 o
-6 4 4 12030.22 14241.75 1699.09 o
-5 4 4 1595.20 1791.74 311.72 o
-4 4 4 3293.49 3197.63 251.17 o
-3 4 4 11899.82 11269.02 413.00 o
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0 4 4 49825.93 45115.31 944.19 o
1 4 4 14686.41 14804.68 495.33 o
2 4 4 7973.35 7926.06 395.18 o
3 4 4 11920.81 11128.75 411.19 o
4 4 4 3403.45 3409.58 278.03 o
5 4 4 1525.64 2105.15 448.09 o
6 4 4 11976.59 14283.44 1734.67 o
7 4 4 1116.34 1282.60 611.32 o
8 4 4 506.25 633.03 516.99 o
-9 5 4 568.17 536.87 537.71 o
-8 5 4 1450.36 1660.45 743.27 o
-7 5 4 349.18 300.69 267.80 o
-6 5 4 917.80 705.75 321.52 o
-5 5 4 3029.97 2903.59 534.39 o
-4 5 4 4515.22 4339.72 323.18 o
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-1 5 4 27104.23 26308.25 1211.79 o
0 5 4 2749.13 2975.83 405.51 o
1 5 4 27102.05 26117.61 792.13 o
2 5 4 1062.09 959.73 245.46 o
3 5 4 1490.47 1545.63 203.34 o
4 5 4 4472.76 4303.38 395.45 o
5 5 4 3040.27 3059.99 430.96 o
6 5 4 925.27 958.13 358.20 o
-8 6 4 1200.97 1132.80 572.99 o
-7 6 4 630.62 705.47 362.86 o
-6 6 4 314.04 265.02 256.99 o
-5 6 4 3471.95 4170.98 656.01 o
-4 6 4 1681.71 1950.21 338.75 o
-3 6 4 375.43 347.87 133.84 o
-2 6 4 11021.56 9536.06 324.38 o
-1 6 4 12234.66 11848.17 642.02 o
0 6 4 24033.86 24002.75 835.90 o
1 6 4 12324.78 9799.78 1010.09 o
2 6 4 10768.50 10762.99 1138.52 o
3 6 4 419.37 659.55 324.44 o
4 6 4 1635.20 1707.51 387.12 o
5 6 4 3441.97 3570.66 581.37 o
7 6 4 692.79 641.77 491.42 o
-8 7 4 738.13 -14.93 361.35 o
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