data_2019758
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.5046
_cell_length_b                   11.1534
_cell_length_c                   17.5193
_exptl_crystal_F_000             1184.00
_reflns_d_resolution_high        0.8230
_cod_data_source_file            fg3326IIIsup9.hkl
_cod_data_source_block           III
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 051013RAL_MW_MDPV_0m in P2( New: P212121'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            375.47
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
4 0 0 26820.79 21631.14 455.21 o
6 0 0 88958.24 91234.28 1490.89 o
8 0 0 15732.23 14693.16 256.86 o
10 0 0 195.36 136.07 56.60 o
1 1 0 48898.09 53997.40 944.04 o
2 1 0 6827.02 7518.81 132.88 o
3 1 0 1871.85 938.72 34.31 o
4 1 0 5721.68 5707.88 83.55 o
5 1 0 38143.51 37548.88 400.55 o
6 1 0 3783.46 4404.34 83.83 o
7 1 0 45821.38 45248.25 625.99 o
8 1 0 681.02 874.50 50.23 o
9 1 0 4024.21 4188.78 98.88 o
10 1 0 68.27 15.29 34.25 o
11 1 0 6470.93 5980.54 389.41 o
12 1 0 1246.51 1807.82 214.22 o
0 2 0 43195.84 44273.07 688.93 o
1 2 0 493.00 676.21 17.61 o
2 2 0 27777.76 26069.12 400.66 o
3 2 0 313.03 408.48 24.39 o
4 2 0 15250.19 14151.83 167.08 o
5 2 0 2951.47 2608.42 47.80 o
6 2 0 20305.67 19682.24 208.86 o
7 2 0 2401.69 2293.20 65.75 o
8 2 0 5829.36 5813.25 110.16 o
9 2 0 5839.28 5710.64 149.13 o
10 2 0 2148.70 2942.70 204.49 o
11 2 0 3244.56 3826.88 466.52 o
12 2 0 1571.76 2637.20 233.97 o
1 3 0 8271.48 8161.80 128.68 o
2 3 0 329.53 81.94 16.97 o
3 3 0 6505.90 6276.82 89.81 o
4 3 0 9141.12 10083.69 124.46 o
5 3 0 2273.60 2182.13 52.24 o
6 3 0 3055.23 3041.77 64.70 o
7 3 0 650.97 628.16 51.34 o
8 3 0 3076.40 2877.04 97.01 o
9 3 0 1055.67 1220.65 77.21 o
10 3 0 5896.75 6656.42 235.03 o
11 3 0 796.45 1200.10 192.95 o
12 3 0 1608.32 2240.82 226.38 o
0 4 0 571.13 637.54 41.56 o
1 4 0 1482.42 985.22 37.88 o
2 4 0 539.89 602.18 22.30 o
3 4 0 6976.08 6832.09 95.52 o
4 4 0 1088.53 1151.38 36.97 o
5 4 0 6089.28 6677.89 102.57 o
6 4 0 9.56 73.40 15.29 o
7 4 0 1101.88 914.31 60.36 o
8 4 0 13.81 132.61 27.91 o
9 4 0 14655.35 14707.03 274.45 o
10 4 0 95.45 67.08 60.22 o
11 4 0 7533.65 7993.99 624.15 o
1 5 0 3384.37 2888.56 53.55 o
2 5 0 105.65 34.16 10.15 o
3 5 0 54251.58 55538.00 508.90 o
4 5 0 7118.73 7724.93 112.00 o
5 5 0 6280.88 6036.93 95.24 o
6 5 0 370.94 292.16 30.59 o
7 5 0 1333.53 1506.19 63.17 o
8 5 0 2841.30 2776.57 100.52 o
9 5 0 7308.07 7524.42 181.14 o
10 5 0 8096.78 9013.08 360.47 o
11 5 0 3819.28 4655.91 260.59 o
0 6 0 21691.99 20219.46 302.45 o
1 6 0 62.89 149.96 17.24 o
2 6 0 42663.68 42888.59 443.32 o
3 6 0 1194.55 1334.87 39.51 o
4 6 0 44231.86 44232.88 525.18 o
5 6 0 424.06 483.18 45.94 o
6 6 0 7397.82 7244.67 124.11 o
7 6 0 732.77 823.64 58.37 o
8 6 0 10003.21 10243.66 194.99 o
9 6 0 1666.82 1962.80 171.24 o
10 6 0 8535.83 10755.52 372.38 o
1 7 0 36234.90 33991.88 404.08 o
2 7 0 1428.38 1576.11 50.64 o
3 7 0 27205.04 24241.78 292.43 o
4 7 0 16.13 16.11 18.05 o
5 7 0 27478.99 27507.93 310.64 o
6 7 0 23.19 71.37 19.22 o
7 7 0 14729.14 14748.11 209.68 o
8 7 0 14.72 16.68 38.10 o
9 7 0 6428.81 7463.21 370.55 o
10 7 0 374.39 802.04 282.59 o
0 8 0 70095.98 68054.22 1078.08 o
1 8 0 14.79 50.61 17.51 o
2 8 0 18540.69 16582.28 208.52 o
3 8 0 160.77 188.19 21.96 o
4 8 0 7936.46 7613.91 127.09 o
5 8 0 310.80 425.55 46.43 o
6 8 0 25982.37 25765.76 344.46 o
7 8 0 685.98 980.69 66.63 o
8 8 0 6985.06 7816.53 188.84 o
9 8 0 3.87 19.75 63.81 o
1 9 0 26704.05 25265.19 292.51 o
2 9 0 83.96 202.65 28.76 o
3 9 0 1023.17 1037.59 46.10 o
4 9 0 1824.36 1609.89 69.70 o
5 9 0 10676.56 10678.67 183.57 o
6 9 0 4292.95 4248.26 101.44 o
7 9 0 13443.77 14534.83 311.19 o
8 9 0 426.40 501.87 63.38 o
9 9 0 399.17 876.49 144.33 o
0 10 0 7385.17 6816.44 203.16 o
1 10 0 17.34 136.75 21.94 o
2 10 0 4025.58 3956.63 90.23 o
3 10 0 19.95 24.58 19.86 o
4 10 0 1808.39 2068.02 136.07 o
5 10 0 3191.39 3045.05 107.31 o
6 10 0 4152.99 4013.27 128.72 o
7 10 0 2654.23 2741.17 98.11 o
8 10 0 373.28 656.59 82.70 o
1 11 0 70.13 251.53 30.62 o
2 11 0 8.59 51.85 30.98 o
3 11 0 18.52 45.38 40.78 o
4 11 0 2657.54 2822.87 122.61 o
5 11 0 47.57 74.99 30.75 o
6 11 0 3275.27 3661.48 161.05 o
0 12 0 3122.98 3163.08 116.06 o
1 12 0 670.83 559.61 78.45 o
2 12 0 3920.17 3735.22 160.02 o
3 12 0 519.11 562.46 78.52 o
4 12 0 2661.03 2740.50 192.95 o
5 12 0 2421.90 1895.94 145.85 o
3 13 0 11585.22 10611.74 296.63 o
1 0 1 9.94 363.60 13.17 o
2 0 1 4940.63 4475.84 71.09 o
3 0 1 3824.40 4133.91 92.80 o
4 0 1 1155.08 1295.48 49.54 o
5 0 1 4077.10 2971.80 214.21 o
6 0 1 2143.48 2379.59 71.81 o
7 0 1 12686.19 12652.02 352.09 o
8 0 1 109.62 146.02 24.67 o
9 0 1 786.45 645.51 46.47 o
10 0 1 488.05 357.38 122.82 o
11 0 1 2363.33 1665.18 246.75 o
12 0 1 373.09 949.41 192.95 o
-12 1 1 5359.36 5675.50 364.63 o
-11 1 1 812.98 845.51 222.50 o
-10 1 1 1382.08 1467.14 106.61 o
-9 1 1 645.20 717.77 64.54 o
-8 1 1 6724.18 6912.31 117.05 o
-7 1 1 13198.13 13516.35 182.78 o
-6 1 1 11947.96 12017.47 209.13 o
-5 1 1 10639.11 10911.59 139.13 o
-4 1 1 5135.82 4448.54 77.54 o
-3 1 1 750.31 696.44 26.82 o
-2 1 1 5490.11 6695.95 116.31 o
-1 1 1 18516.99 19792.62 252.04 o
0 1 1 5496.53 4489.15 64.53 o
1 1 1 18749.61 20071.55 253.94 o
2 1 1 5430.92 6424.82 120.17 o
3 1 1 693.03 650.84 26.59 o
4 1 1 5164.34 4788.61 80.47 o
5 1 1 10648.78 10646.00 130.29 o
6 1 1 11843.33 11982.23 189.99 o
7 1 1 13210.54 13814.71 185.48 o
8 1 1 6713.58 6784.63 113.77 o
9 1 1 638.17 824.95 82.30 o
10 1 1 1414.63 1615.94 118.91 o
11 1 1 802.34 1362.66 208.14 o
12 1 1 5348.51 6477.70 390.46 o
-12 2 1 3529.82 4609.11 312.98 o
-11 2 1 2250.09 2061.08 180.68 o
-10 2 1 3950.01 3949.52 145.62 o
-9 2 1 1129.06 1470.01 159.14 o
-8 2 1 10576.58 10363.76 168.30 o
-7 2 1 3050.19 3349.21 81.18 o
-6 2 1 19948.84 18225.06 250.37 o
-5 2 1 1483.03 1349.78 36.87 o
-4 2 1 26950.12 24011.35 286.47 o
-3 2 1 8577.23 9459.95 299.30 o
-2 2 1 58412.12 57458.30 1201.90 o
-1 2 1 94.26 104.44 13.08 o
0 2 1 78575.94 79985.08 851.65 o
1 2 1 96.51 91.64 11.94 o
2 2 1 58510.71 56977.14 1132.07 o
3 2 1 8644.85 10160.85 373.23 o
4 2 1 26986.90 23972.42 264.96 o
5 2 1 1473.61 1356.56 38.99 o
6 2 1 20091.90 18591.25 232.59 o
7 2 1 3007.22 3319.46 73.78 o
8 2 1 10671.16 10419.87 197.71 o
9 2 1 1153.16 1452.32 70.63 o
10 2 1 3915.40 4077.80 180.65 o
11 2 1 2258.17 2946.14 222.01 o
12 2 1 3536.73 4563.53 314.50 o
-11 3 1 6009.93 7492.17 378.84 o
-10 3 1 183.43 198.13 54.63 o
-9 3 1 19460.41 19935.52 375.77 o
-8 3 1 492.35 669.94 64.98 o
-7 3 1 14304.18 13331.25 251.49 o
-6 3 1 1490.90 1638.04 60.85 o
-5 3 1 29855.36 28077.45 278.58 o
-4 3 1 1356.92 1350.46 51.41 o
-3 3 1 71977.26 73361.08 773.48 o
-2 3 1 1012.33 1164.42 32.31 o
-1 3 1 38811.41 35602.70 439.62 o
0 3 1 1647.11 1486.07 31.14 o
1 3 1 38932.70 36187.36 424.48 o
2 3 1 1025.55 1203.37 29.11 o
3 3 1 71973.86 74505.22 727.33 o
4 3 1 1360.02 1452.57 56.57 o
5 3 1 29822.09 27974.26 333.44 o
6 3 1 1476.80 1606.61 52.48 o
7 3 1 14431.59 13935.37 217.42 o
8 3 1 480.93 637.28 52.44 o
9 3 1 19446.84 20166.96 297.71 o
10 3 1 172.50 316.05 251.72 o
11 3 1 5967.33 6833.39 1113.50 o
12 3 1 540.77 987.39 168.64 o
-11 4 1 173.68 99.40 107.11 o
-10 4 1 20449.89 22352.96 551.78 o
-9 4 1 499.12 604.13 89.00 o
-8 4 1 13304.62 13803.20 256.55 o
-7 4 1 506.82 497.05 47.89 o
-6 4 1 4134.85 3423.06 110.85 o
-5 4 1 48.50 52.82 14.06 o
-4 4 1 93842.97 93019.57 1532.93 o
-3 4 1 1620.85 1842.73 74.82 o
-2 4 1 86060.60 88430.30 912.67 o
-1 4 1 219.53 220.87 23.46 o
0 4 1 4312.69 2008.48 49.68 o
1 4 1 227.86 239.92 27.33 o
2 4 1 86038.95 88441.80 789.17 o
3 4 1 1618.63 1890.23 45.69 o
4 4 1 93623.48 95540.16 861.01 o
5 4 1 52.23 79.43 14.48 o
6 4 1 4099.99 3297.91 71.56 o
7 4 1 507.89 543.66 47.38 o
8 4 1 13307.92 13946.34 224.71 o
9 4 1 513.91 624.08 78.86 o
10 4 1 20433.99 22539.48 518.19 o
11 4 1 172.85 77.48 178.52 o
-11 5 1 4762.98 6039.69 290.27 o
-10 5 1 2189.16 2269.44 191.86 o
-9 5 1 19293.39 19453.06 487.83 o
-8 5 1 2717.71 2575.88 144.98 o
-7 5 1 4709.45 4842.09 110.94 o
-6 5 1 49.93 82.33 20.71 o
-5 5 1 17062.12 15711.91 210.75 o
-4 5 1 1912.08 2159.44 53.30 o
-3 5 1 78974.78 81110.25 796.90 o
-2 5 1 3683.62 3409.16 59.59 o
-1 5 1 11715.51 9736.07 121.85 o
0 5 1 352.50 351.53 22.93 o
1 5 1 11567.22 9575.31 111.80 o
2 5 1 3671.15 3448.18 58.37 o
3 5 1 78985.91 81745.47 806.72 o
4 5 1 1890.73 2216.12 51.16 o
5 5 1 16980.80 15581.20 225.90 o
6 5 1 46.93 26.13 16.65 o
7 5 1 4755.29 4684.20 101.13 o
8 5 1 2710.77 2544.34 98.85 o
9 5 1 19181.30 19467.12 338.07 o
10 5 1 2204.67 2387.78 153.78 o
11 5 1 4772.74 6200.59 356.28 o
-10 6 1 2929.23 3812.31 221.37 o
-9 6 1 4800.48 5275.54 187.41 o
-8 6 1 3987.03 3957.52 146.43 o
-7 6 1 2082.81 2281.35 111.62 o
-6 6 1 3830.73 3823.24 76.45 o
-5 6 1 950.34 935.48 41.98 o
-4 6 1 11385.02 11278.39 150.27 o
-3 6 1 1435.76 1836.54 62.66 o
-2 6 1 16809.74 17131.54 217.34 o
-1 6 1 74.45 170.65 19.09 o
0 6 1 10350.96 9938.90 125.35 o
1 6 1 77.21 175.58 19.60 o
2 6 1 16936.86 16784.92 235.02 o
3 6 1 1401.62 1573.82 46.89 o
4 6 1 11346.50 11427.72 209.36 o
5 6 1 919.10 981.20 52.36 o
6 6 1 3873.08 3795.64 80.98 o
7 6 1 2124.51 2137.29 119.47 o
8 6 1 3969.08 4105.51 137.56 o
9 6 1 4780.93 5110.42 264.66 o
10 6 1 2953.78 3571.78 333.28 o
-10 7 1 2419.90 3138.16 370.71 o
-9 7 1 188.24 635.44 115.60 o
-8 7 1 5799.20 5905.57 152.61 o
-7 7 1 973.63 1069.51 59.36 o
-6 7 1 5247.03 5519.24 98.61 o
-5 7 1 265.97 301.70 27.94 o
-4 7 1 1882.42 1836.79 75.43 o
-3 7 1 330.81 349.82 26.91 o
-2 7 1 5169.65 5250.18 91.30 o
-1 7 1 421.97 508.71 33.64 o
0 7 1 1638.53 1982.53 49.33 o
1 7 1 411.48 521.62 27.36 o
2 7 1 5164.83 5289.09 137.05 o
3 7 1 324.90 364.15 43.43 o
4 7 1 1876.88 1649.34 55.66 o
5 7 1 257.72 374.14 39.47 o
6 7 1 5302.42 5503.85 109.08 o
7 7 1 943.89 963.25 73.95 o
8 7 1 5862.68 5837.32 197.18 o
9 7 1 181.75 213.74 71.15 o
10 7 1 2381.24 2925.13 211.35 o
-9 8 1 1934.35 1960.64 171.89 o
-8 8 1 487.78 821.46 207.19 o
-7 8 1 5591.42 5412.39 124.53 o
-6 8 1 1545.84 1852.53 67.60 o
-5 8 1 596.40 568.05 48.13 o
-4 8 1 1338.04 1441.49 53.31 o
-3 8 1 399.47 523.75 43.01 o
-2 8 1 3081.65 2811.94 67.28 o
-1 8 1 605.30 738.41 42.23 o
0 8 1 5104.88 4992.87 96.19 o
1 8 1 601.13 707.12 42.11 o
2 8 1 3113.36 2906.39 82.16 o
3 8 1 383.69 402.07 38.31 o
4 8 1 1362.07 1416.14 51.30 o
5 8 1 610.38 679.14 46.48 o
6 8 1 1559.42 1803.52 67.62 o
7 8 1 5619.95 5368.78 136.93 o
8 8 1 474.76 693.33 166.29 o
9 8 1 1916.11 2142.15 130.33 o
-9 9 1 1245.29 1540.42 167.12 o
-8 9 1 2228.28 2209.20 96.98 o
-7 9 1 13628.54 14181.61 307.62 o
-6 9 1 1823.88 1837.71 83.35 o
-5 9 1 8333.02 8618.94 163.65 o
-4 9 1 49.72 115.56 24.16 o
-3 9 1 1546.71 1630.39 65.84 o
-2 9 1 651.11 768.46 36.79 o
-1 9 1 18100.23 17179.14 191.59 o
0 9 1 1400.99 1340.56 51.77 o
1 9 1 18127.82 17096.14 227.73 o
2 9 1 656.67 845.29 39.88 o
3 9 1 1568.81 1571.51 56.16 o
4 9 1 54.70 105.87 20.08 o
5 9 1 8374.36 8128.30 143.81 o
6 9 1 1800.80 2131.25 112.06 o
7 9 1 13628.64 14643.23 311.37 o
8 9 1 2227.58 2194.42 111.63 o
9 9 1 1236.83 1469.01 174.72 o
-8 10 1 6538.25 7105.63 369.11 o
-7 10 1 1911.50 1692.68 131.67 o
-6 10 1 16859.35 17528.96 352.70 o
-5 10 1 68.49 92.87 30.33 o
-4 10 1 4699.45 4893.52 133.23 o
-3 10 1 455.11 549.87 63.25 o
-2 10 1 9861.05 9699.26 161.25 o
-1 10 1 857.15 825.93 49.91 o
0 10 1 36217.43 33133.60 439.05 o
1 10 1 844.53 824.59 45.75 o
2 10 1 9895.96 9321.78 164.38 o
3 10 1 445.91 440.41 41.52 o
4 10 1 4700.74 4600.96 118.64 o
5 10 1 65.78 82.01 31.76 o
6 10 1 16909.29 16979.02 405.78 o
7 10 1 1897.09 2073.85 133.97 o
8 10 1 6556.09 8596.82 372.23 o
-6 11 1 25.48 41.53 30.91 o
-5 11 1 10495.43 10454.14 267.09 o
-4 11 1 429.36 377.13 66.94 o
-3 11 1 11869.98 11972.36 277.79 o
-2 11 1 728.92 686.52 71.46 o
-1 11 1 20460.66 18218.95 428.38 o
0 11 1 317.50 261.10 32.44 o
1 11 1 20356.76 18752.41 550.19 o
2 11 1 737.09 783.27 52.57 o
3 11 1 11899.18 11883.80 494.39 o
4 11 1 432.74 372.89 75.46 o
5 11 1 10484.45 9924.22 745.14 o
6 11 1 27.22 53.48 47.86 o
7 11 1 9193.44 9787.95 417.81 o
-5 12 1 71.58 0.00 39.50 o
-4 12 1 11022.22 10856.35 319.71 o
-3 12 1 193.52 179.42 87.36 o
-2 12 1 12653.28 11907.49 347.42 o
-1 12 1 455.97 377.98 55.75 o
0 12 1 4831.58 5193.10 119.07 o
1 12 1 450.67 502.35 50.15 o
2 12 1 12641.50 11961.08 366.91 o
3 12 1 189.99 192.52 69.89 o
4 12 1 10982.95 10464.88 354.76 o
5 12 1 72.84 27.35 37.98 o
-3 13 1 8573.54 7571.31 226.89 o
-2 13 1 450.18 462.76 57.51 o
0 13 1 6.22 10.64 33.42 o
1 13 1 1030.13 1151.48 97.24 o
0 0 2 140976.88 150866.22 3212.40 o
1 0 2 14804.60 15849.66 314.33 o
2 0 2 67597.58 58178.57 792.53 o
3 0 2 1039.92 1043.41 110.52 o
4 0 2 10836.28 8075.16 123.11 o
5 0 2 3306.94 3282.57 78.54 o
6 0 2 78691.28 78654.90 1471.22 o
7 0 2 1451.31 1409.22 51.58 o
8 0 2 20220.22 19041.94 218.83 o
9 0 2 94.55 84.48 24.18 o
10 0 2 2054.43 2678.21 253.96 o
11 0 2 109.81 23.08 78.24 o
12 0 2 8009.80 9474.98 505.93 o
-11 1 2 5810.29 6224.13 415.30 o
-10 1 2 908.10 956.51 188.79 o
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-5 1 2 38228.61 36157.70 348.00 o
-4 1 2 414.61 406.96 24.37 o
-3 1 2 14751.28 10829.62 157.48 o
-2 1 2 581.91 525.24 20.85 o
-1 1 2 49903.56 52654.01 603.15 o
0 1 2 1927.89 2439.21 44.45 o
1 1 2 49776.99 52166.58 607.18 o
2 1 2 560.92 511.11 36.10 o
3 1 2 14987.00 11470.13 267.82 o
4 1 2 431.75 543.58 32.73 o
5 1 2 38130.19 36252.15 470.38 o
6 1 2 1975.91 1924.94 53.99 o
7 1 2 34789.00 34063.60 376.35 o
8 1 2 1028.17 1012.01 49.39 o
9 1 2 8572.43 8573.85 161.73 o
10 1 2 906.48 665.24 278.68 o
11 1 2 5808.63 7009.01 1049.76 o
12 1 2 879.16 1578.40 186.87 o
-11 2 2 2913.49 3297.27 206.95 o
-10 2 2 7107.01 7133.54 262.93 o
-9 2 2 3169.34 3242.41 117.42 o
-8 2 2 8382.51 8175.28 133.27 o
-7 2 2 6702.82 7047.91 113.94 o
-6 2 2 13291.74 12978.56 179.59 o
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-1 2 2 7085.15 8354.63 116.82 o
0 2 2 51824.16 51875.55 683.78 o
1 2 2 6990.11 8121.89 126.10 o
2 2 2 41491.78 38719.50 405.10 o
3 2 2 10352.56 12675.00 427.33 o
4 2 2 28995.31 28005.38 273.77 o
5 2 2 454.96 570.13 48.05 o
6 2 2 13345.81 13074.46 162.33 o
7 2 2 6618.16 6840.45 109.23 o
8 2 2 8383.12 8246.87 124.03 o
9 2 2 3192.54 3216.71 124.92 o
10 2 2 7036.30 7382.16 264.24 o
11 2 2 2942.31 3653.79 248.08 o
12 2 2 1683.57 3182.63 255.24 o
-11 3 2 1047.14 1675.55 249.17 o
-10 3 2 9320.03 9208.03 240.98 o
-9 3 2 3128.29 3314.44 127.93 o
-8 3 2 2303.18 2197.97 121.65 o
-7 3 2 356.87 511.08 48.07 o
-6 3 2 8490.93 8579.50 167.31 o
-5 3 2 1599.94 1470.83 47.43 o
-4 3 2 5027.87 6203.89 86.17 o
-3 3 2 7125.37 7445.19 103.71 o
-2 3 2 267.81 476.72 24.98 o
-1 3 2 1424.52 1502.41 35.89 o
0 3 2 27156.75 34589.92 485.93 o
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