data_2019628
_cell_angle_alpha                84.483
_cell_angle_beta                 89.670
_cell_angle_gamma                86.338
_cell_length_a                   3.9850
_cell_length_b                   5.5113
_cell_length_c                   26.8877
_exptl_crystal_F_000             276.00
_reflns_d_resolution_high        0.7307
_cod_data_source_file            wq3065IIsup3.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title
;
LES3990mk in P-1 #2
;
_shelx_refln_list_code           4
_shelx_f_calc_maximum            157.05
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
1 0 0 278.59 307.79 3.21 o
2 0 0 6.53 14.72 0.39 o
3 0 0 14.84 17.60 0.52 o
4 0 0 89.94 92.02 2.36 o
5 0 0 88.73 89.66 4.41 o
-4 1 0 31.40 34.59 1.41 o
-3 1 0 53.53 56.78 1.76 o
-2 1 0 521.58 544.78 4.06 o
-1 1 0 98.51 90.49 0.91 o
0 1 0 301.23 326.51 5.33 o
1 1 0 669.71 693.02 4.68 o
2 1 0 33.93 38.42 0.83 o
3 1 0 250.41 250.46 2.04 o
4 1 0 39.65 43.29 1.88 o
5 1 0 3.95 3.55 1.35 o
-4 2 0 8.12 11.41 1.66 o
-3 2 0 486.42 480.85 16.35 o
-2 2 0 2.49 3.37 0.43 o
-1 2 0 1235.26 1290.74 9.17 o
0 2 0 91.80 91.40 0.92 o
1 2 0 40.34 51.09 1.14 o
2 2 0 27.09 32.43 0.63 o
3 2 0 6.45 5.87 0.45 o
4 2 0 92.87 93.71 7.78 o
5 2 0 22.17 24.90 2.36 o
-4 3 0 139.88 131.82 5.07 o
-3 3 0 358.46 360.96 4.06 o
-2 3 0 12.73 18.85 0.93 o
-1 3 0 343.91 338.02 2.22 o
0 3 0 3.00 0.85 0.20 o
1 3 0 0.64 1.46 0.23 o
2 3 0 47.06 53.83 1.34 o
3 3 0 26.51 29.68 1.17 o
4 3 0 54.38 60.18 6.23 o
5 3 0 35.14 33.82 2.57 o
-3 4 0 95.12 104.14 4.19 o
-2 4 0 88.48 91.90 2.87 o
-1 4 0 469.73 447.12 3.16 o
0 4 0 393.90 415.04 2.67 o
1 4 0 99.95 109.32 1.63 o
2 4 0 518.30 532.10 5.98 o
3 4 0 38.45 36.35 2.17 o
4 4 0 3.25 5.32 0.78 o
-3 5 0 3.43 4.77 0.87 o
-2 5 0 189.07 201.05 4.89 o
-1 5 0 413.92 419.77 3.33 o
0 5 0 4.21 5.26 0.43 o
1 5 0 10.48 9.50 1.86 o
2 5 0 84.12 85.13 2.40 o
3 5 0 52.32 53.92 2.73 o
4 5 0 11.91 14.71 1.84 o
-2 6 0 227.13 245.71 7.82 o
-1 6 0 11.38 12.83 0.90 o
0 6 0 47.26 49.89 1.95 o
1 6 0 114.97 125.31 3.07 o
2 6 0 15.22 17.18 1.57 o
-1 7 0 16.64 17.68 1.14 o
0 7 0 8.12 9.80 1.02 o
1 7 0 56.35 59.52 2.33 o
-1 -7 1 372.76 367.19 6.06 o
0 -7 1 1.18 0.23 0.60 o
1 -7 1 51.86 56.37 1.90 o
-3 -6 1 59.89 59.04 3.07 o
-2 -6 1 51.55 52.47 2.09 o
-1 -6 1 3.61 5.70 0.78 o
0 -6 1 94.06 100.56 2.78 o
1 -6 1 4.21 4.19 0.63 o
2 -6 1 20.63 20.10 1.21 o
-4 -5 1 32.49 29.90 2.50 o
-3 -5 1 28.35 26.35 1.96 o
-2 -5 1 100.54 108.97 2.76 o
-1 -5 1 11.54 11.76 0.91 o
0 -5 1 15.75 16.91 0.74 o
1 -5 1 89.28 91.22 1.44 o
2 -5 1 243.17 259.69 3.74 o
3 -5 1 153.98 154.25 3.83 o
-4 -4 1 2.98 5.98 1.26 o
-3 -4 1 35.33 34.84 2.17 o
-2 -4 1 306.05 287.06 12.46 o
-1 -4 1 259.55 293.64 4.98 o
0 -4 1 295.20 310.94 2.25 o
1 -4 1 153.81 144.33 1.65 o
2 -4 1 94.28 100.27 1.77 o
3 -4 1 194.26 197.85 5.79 o
-5 -3 1 1.43 4.65 1.26 o
-4 -3 1 177.42 183.93 5.57 o
-3 -3 1 40.26 41.92 1.36 o
-2 -3 1 30.92 32.31 0.69 o
-1 -3 1 212.14 245.91 2.08 o
0 -3 1 19.23 16.94 0.43 o
1 -3 1 1134.44 1123.42 8.04 o
2 -3 1 343.96 335.11 4.89 o
3 -3 1 373.27 361.80 4.86 o
4 -3 1 0.04 4.72 1.44 o
-5 -2 1 7.72 8.37 1.54 o
-4 -2 1 40.48 46.73 1.76 o
-3 -2 1 39.77 36.49 1.08 o
-2 -2 1 636.91 663.29 5.06 o
-1 -2 1 99.91 107.01 1.16 o
0 -2 1 9.07 11.76 0.32 o
1 -2 1 19.43 19.73 1.45 o
2 -2 1 349.26 352.05 3.11 o
3 -2 1 1.10 4.14 0.91 o
4 -2 1 199.77 199.56 5.95 o
-5 -1 1 91.32 84.84 4.39 o
-4 -1 1 1.80 4.85 0.66 o
-3 -1 1 32.63 30.29 0.68 o
-2 -1 1 10.33 11.73 0.40 o
-1 -1 1 439.67 472.07 4.01 o
0 -1 1 301.92 311.60 1.84 o
1 -1 1 1002.15 1007.54 5.30 o
2 -1 1 174.84 184.89 1.72 o
3 -1 1 15.82 12.23 0.64 o
4 -1 1 120.68 124.49 2.66 o
-5 0 1 112.69 117.37 5.00 o
-4 0 1 56.94 52.83 2.94 o
-3 0 1 318.53 355.89 2.48 o
-2 0 1 10.98 12.65 0.60 o
-1 0 1 1196.24 1226.05 13.65 o
1 0 1 6849.04 6765.90 27.27 o
2 0 1 288.66 277.89 3.21 o
3 0 1 64.48 62.55 0.99 o
4 0 1 3.75 4.66 0.43 o
5 0 1 132.50 125.05 5.29 o
-4 1 1 188.71 194.22 5.68 o
-3 1 1 79.46 75.80 1.68 o
-2 1 1 683.80 697.69 7.04 o
-1 1 1 391.10 396.23 2.59 o
0 1 1 4681.21 4671.34 16.19 o
1 1 1 160.62 208.53 5.25 o
2 1 1 143.77 176.71 1.90 o
3 1 1 14.85 15.29 0.57 o
4 1 1 254.40 266.39 3.07 o
5 1 1 0.03 0.79 1.07 o
-4 2 1 19.20 17.95 1.94 o
-3 2 1 149.24 136.53 9.58 o
-2 2 1 7.56 6.02 0.67 o
-1 2 1 1460.01 1580.90 11.43 o
0 2 1 1034.88 1098.85 4.97 o
1 2 1 690.56 717.36 5.19 o
2 2 1 385.35 402.72 3.63 o
3 2 1 16.83 16.06 0.67 o
4 2 1 9.48 12.47 0.95 o
-4 3 1 3.23 6.87 1.54 o
-3 3 1 475.92 487.31 4.80 o
-2 3 1 214.43 227.76 5.62 o
-1 3 1 130.99 142.80 1.30 o
0 3 1 98.49 95.41 1.12 o
1 3 1 2.83 1.48 0.23 o
2 3 1 104.57 113.66 1.71 o
3 3 1 283.12 285.86 3.22 o
4 3 1 12.10 15.98 1.09 o
5 3 1 17.75 19.73 2.06 o
-3 4 1 1.81 5.61 1.59 o
-2 4 1 5.42 13.71 1.63 o
-1 4 1 245.47 241.30 2.00 o
0 4 1 609.87 621.75 4.08 o
1 4 1 155.42 165.71 1.80 o
2 4 1 9.53 10.64 0.56 o
3 4 1 41.75 40.76 2.04 o
4 4 1 24.73 30.19 2.57 o
-3 5 1 0.02 2.54 0.70 o
-2 5 1 67.58 66.57 1.84 o
-1 5 1 344.10 347.42 3.47 o
0 5 1 10.42 11.36 0.58 o
1 5 1 34.34 34.27 2.20 o
2 5 1 80.97 85.11 2.36 o
3 5 1 96.87 94.40 2.68 o
4 5 1 11.40 13.45 1.74 o
-2 6 1 231.66 245.45 4.09 o
-1 6 1 127.71 134.92 2.70 o
0 6 1 156.56 160.48 5.26 o
1 6 1 56.45 61.99 2.11 o
2 6 1 22.94 23.02 1.36 o
-1 7 1 3.97 2.64 0.66 o
0 7 1 0.93 1.81 0.66 o
1 7 1 24.63 24.53 1.50 o
-1 -7 2 132.69 136.50 4.95 o
0 -7 2 30.74 30.57 1.74 o
1 -7 2 2.07 2.54 0.62 o
-3 -6 2 16.07 18.00 1.86 o
-2 -6 2 186.81 190.09 4.05 o
-1 -6 2 17.24 18.10 1.36 o
0 -6 2 29.81 34.86 2.94 o
1 -6 2 0.36 0.50 0.63 o
2 -6 2 4.20 3.31 0.95 o
-4 -5 2 20.15 17.08 1.33 o
-3 -5 2 1.68 2.44 0.85 o
-2 -5 2 168.68 166.74 3.48 o
-1 -5 2 121.07 121.75 2.81 o
0 -5 2 193.60 204.26 2.58 o
1 -5 2 282.52 275.57 2.62 o
2 -5 2 11.18 14.26 0.99 o
3 -5 2 269.88 281.46 5.06 o
-4 -4 2 64.70 61.65 4.04 o
-3 -4 2 31.70 28.22 2.06 o
-2 -4 2 93.28 91.72 2.21 o
-1 -4 2 191.79 197.81 2.30 o
0 -4 2 61.36 68.92 1.05 o
1 -4 2 19.01 20.60 0.64 o
2 -4 2 764.03 758.63 7.06 o
3 -4 2 63.36 71.62 3.57 o
-5 -3 2 1.43 2.42 1.05 o
-4 -3 2 103.93 111.85 6.51 o
-3 -3 2 47.99 48.18 2.46 o
-2 -3 2 28.34 27.74 0.96 o
-1 -3 2 541.53 589.89 4.51 o
0 -3 2 587.61 666.44 3.38 o
1 -3 2 351.28 358.44 3.32 o
2 -3 2 402.46 390.06 3.57 o
3 -3 2 201.86 216.84 4.81 o
4 -3 2 0.05 0.01 1.06 o
-5 -2 2 0.93 2.53 1.15 o
-4 -2 2 60.79 61.63 2.49 o
-3 -2 2 55.41 56.17 3.82 o
-2 -2 2 334.68 348.86 2.89 o
-1 -2 2 381.39 401.28 4.40 o
0 -2 2 25.16 25.16 0.46 o
1 -2 2 20.30 10.90 0.48 o
2 -2 2 120.87 130.02 1.45 o
3 -2 2 7.93 10.83 0.49 o
4 -2 2 2.78 13.22 1.93 o
-5 -1 2 108.67 105.13 4.60 o
-4 -1 2 93.66 100.74 2.08 o
-3 -1 2 57.21 52.14 0.96 o
-2 -1 2 53.53 57.02 0.72 o
-1 -1 2 273.53 289.76 3.03 o
0 -1 2 1550.19 1565.17 5.75 o
1 -1 2 104.59 107.11 1.49 o
2 -1 2 1225.70 1246.37 12.57 o
3 -1 2 0.94 2.88 0.63 o
4 -1 2 68.89 72.96 2.03 o
-5 0 2 64.36 63.84 3.73 o
-4 0 2 29.33 31.80 2.27 o
-3 0 2 484.19 476.68 4.07 o
-2 0 2 586.65 599.96 5.70 o
-1 0 2 243.19 211.62 4.94 o
1 0 2 258.11 244.26 2.48 o
2 0 2 224.63 226.73 1.43 o
3 0 2 337.76 342.59 2.37 o
4 0 2 30.97 27.87 0.84 o
-4 1 2 155.16 160.20 5.13 o
-3 1 2 20.52 23.61 0.95 o
-2 1 2 66.23 68.71 1.33 o
-1 1 2 162.63 157.09 1.43 o
0 1 2 131.26 137.33 1.23 o
1 1 2 24666.26 24707.91 167.13 o
2 1 2 369.92 438.77 3.78 o
3 1 2 14.27 18.55 0.60 o
4 1 2 26.02 30.43 1.02 o
5 1 2 74.89 73.77 4.02 o
-4 2 2 21.75 25.43 2.26 o
-3 2 2 95.81 101.34 3.62 o
-2 2 2 17.09 26.26 0.87 o
-1 2 2 76.05 92.12 3.05 o
0 2 2 400.43 402.53 2.25 o
1 2 2 0.76 3.38 0.25 o
2 2 2 248.38 254.51 2.05 o
3 2 2 6.11 7.61 0.50 o
4 2 2 73.61 70.34 1.59 o
-4 3 2 135.57 133.76 5.10 o
-3 3 2 9.38 11.75 1.26 o
-2 3 2 983.04 962.40 12.66 o
-1 3 2 28.68 29.55 0.56 o
0 3 2 150.62 170.70 1.53 o
1 3 2 54.36 52.48 0.79 o
2 3 2 0.01 0.94 0.22 o
3 3 2 18.14 20.62 0.88 o
4 3 2 12.86 14.55 0.84 o
5 3 2 42.72 41.84 2.83 o
-3 4 2 73.24 75.81 3.64 o
-2 4 2 889.44 838.54 8.99 o
-1 4 2 201.86 204.12 1.80 o
0 4 2 570.29 583.37 3.70 o
1 4 2 2.84 3.95 0.33 o
2 4 2 34.69 36.23 1.03 o
3 4 2 3.95 4.30 0.45 o
4 4 2 9.53 10.63 1.02 o
-3 5 2 0.09 0.95 0.89 o
-2 5 2 177.49 176.17 3.36 o
-1 5 2 7.00 10.25 0.51 o
0 5 2 504.52 503.60 3.97 o
1 5 2 217.80 224.41 4.06 o
2 5 2 3.63 4.75 0.85 o
3 5 2 232.66 227.31 8.45 o
4 5 2 12.71 13.51 1.79 o
-2 6 2 10.76 11.13 1.63 o
-1 6 2 264.73 289.14 4.00 o
0 6 2 158.38 174.15 3.58 o
1 6 2 2.15 2.75 0.62 o
2 6 2 1.68 2.88 0.81 o
-1 7 2 112.05 116.69 2.71 o
0 7 2 3.67 3.81 0.75 o
1 7 2 0.08 1.26 0.86 o
-1 -7 3 10.93 17.38 1.89 o
0 -7 3 60.55 60.62 1.97 o
1 -7 3 1.74 1.44 0.76 o
-3 -6 3 7.69 7.67 1.38 o
-2 -6 3 0.07 1.94 0.73 o
-1 -6 3 25.97 25.07 1.44 o
0 -6 3 470.27 474.12 6.60 o
1 -6 3 0.99 0.68 0.55 o
2 -6 3 63.90 66.90 2.05 o
-4 -5 3 1.05 0.66 0.54 o
-3 -5 3 2.53 2.21 0.87 o
-2 -5 3 126.50 120.47 4.77 o
-1 -5 3 29.49 30.86 1.47 o
0 -5 3 50.85 59.53 1.30 o
1 -5 3 101.86 105.18 1.56 o
2 -5 3 20.79 19.92 1.09 o
3 -5 3 57.43 54.84 2.25 o
-4 -4 3 57.57 57.44 2.97 o
-3 -4 3 87.11 88.47 3.53 o
-2 -4 3 118.55 109.92 2.63 o
-1 -4 3 91.74 90.54 1.99 o
0 -4 3 4.83 5.26 0.32 o
1 -4 3 34.19 36.15 0.96 o
2 -4 3 52.75 55.95 1.66 o
3 -4 3 272.45 296.74 7.24 o
-5 -3 3 0.71 0.74 0.92 o
-4 -3 3 109.82 112.55 4.16 o
-3 -3 3 3.69 4.83 0.95 o
-2 -3 3 151.67 149.54 3.97 o
-1 -3 3 1239.39 1274.66 7.73 o
0 -3 3 102.14 115.34 1.23 o
1 -3 3 936.49 993.34 6.04 o
2 -3 3 273.34 259.88 3.39 o
3 -3 3 20.18 24.05 1.38 o
4 -3 3 243.50 234.50 6.83 o
-5 -2 3 4.71 3.78 1.23 o
-4 -2 3 3.61 4.03 0.63 o
-3 -2 3 346.65 330.28 6.41 o
-2 -2 3 1.03 1.45 0.36 o
-1 -2 3 96.42 98.07 1.28 o
0 -2 3 151.42 167.29 1.30 o
1 -2 3 0.26 0.40 0.27 o
2 -2 3 870.38 870.03 4.15 o
3 -2 3 235.13 226.11 2.37 o
4 -2 3 603.95 606.87 11.11 o
-5 -1 3 84.33 81.00 4.09 o
-4 -1 3 42.41 44.26 1.35 o
-3 -1 3 135.20 139.14 1.63 o
-2 -1 3 46.77 38.65 0.71 o
-1 -1 3 563.00 570.22 2.59 o
0 -1 3 11.66 8.83 0.25 o
1 -1 3 139.88 146.09 1.55 o
2 -1 3 126.10 128.30 2.72 o
3 -1 3 234.24 218.78 3.69 o
4 -1 3 56.67 62.06 1.93 o
-5 0 3 40.34 41.56 3.06 o
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-3 0 3 30.13 43.22 0.75 o
-2 0 3 361.09 346.44 5.43 o
-1 0 3 0.70 0.12 0.16 o
0 0 3 16.87 20.60 0.61 o
1 0 3 778.46 786.52 8.15 o
2 0 3 426.38 403.81 2.96 o
3 0 3 111.95 109.52 1.41 o
4 0 3 3.62 2.95 0.41 o
-4 1 3 261.41 264.51 6.65 o
-3 1 3 208.30 210.04 5.06 o
-2 1 3 90.74 108.59 2.44 o
-1 1 3 30.11 31.99 1.08 o
0 1 3 1411.02 1492.04 5.77 o
1 1 3 8779.48 9137.37 76.14 o
2 1 3 1619.79 1654.87 8.99 o
3 1 3 27.58 25.83 0.72 o
4 1 3 12.32 12.99 1.05 o
5 1 3 5.36 8.36 2.16 o
-4 2 3 2.37 2.87 1.28 o
-3 2 3 228.78 226.23 5.57 o
-2 2 3 480.38 506.87 3.42 o
-1 2 3 2314.71 2495.49 24.19 o
0 2 3 54.07 51.23 0.57 o
1 2 3 498.83 497.37 2.88 o
2 2 3 3.88 12.69 2.43 o
3 2 3 45.37 48.84 1.13 o
4 2 3 12.66 13.48 0.73 o
-4 3 3 123.88 128.15 4.98 o
-3 3 3 40.76 37.28 3.77 o
-2 3 3 4.16 12.18 1.66 o
-1 3 3 0.84 -0.03 0.16 o
0 3 3 1824.83 1944.28 8.51 o
1 3 3 375.76 381.96 2.90 o
2 3 3 226.70 238.79 4.37 o
3 3 3 80.49 80.31 1.47 o
4 3 3 0.01 0.76 0.44 o
5 3 3 11.97 14.00 1.66 o
-3 4 3 35.41 34.70 1.58 o
-2 4 3 192.30 208.77 3.46 o
-1 4 3 453.14 439.32 3.96 o
0 4 3 79.76 83.75 1.19 o
1 4 3 143.47 142.71 1.63 o
2 4 3 8.27 9.51 0.97 o
3 4 3 53.43 53.91 2.26 o
4 4 3 62.82 60.37 5.31 o
-3 5 3 20.55 21.59 1.94 o
-2 5 3 21.71 19.76 1.21 o
-1 5 3 32.14 39.89 1.04 o
0 5 3 133.52 131.60 2.03 o
1 5 3 305.17 316.96 5.00 o
2 5 3 170.67 170.27 4.23 o
3 5 3 26.79 29.15 1.46 o
4 5 3 33.41 32.71 2.68 o
-2 6 3 1.99 1.49 0.72 o
-1 6 3 48.66 48.43 1.59 o
0 6 3 374.39 400.16 5.60 o
1 6 3 1.65 2.93 0.81 o
2 6 3 4.09 4.96 0.89 o
-1 7 3 261.73 275.16 5.05 o
0 7 3 55.51 56.63 2.21 o
1 7 3 91.65 96.94 4.31 o
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0 -7 4 60.55 64.15 2.03 o
1 -7 4 11.51 12.21 1.80 o
-3 -6 4 0.34 2.43 1.01 o
-2 -6 4 63.39 66.15 2.40 o
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0 -6 4 424.96 421.52 6.83 o
1 -6 4 44.84 43.69 1.59 o
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-4 -5 4 0.00 -0.13 0.56 o
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0 -5 4 1.84 0.77 0.49 o
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3 -5 4 2.89 1.65 0.65 o
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-3 -4 4 67.71 65.56 3.10 o
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0 -4 4 173.69 172.46 2.13 o
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2 -4 4 327.62 316.36 6.17 o
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-4 -3 4 207.12 195.52 6.32 o
-3 -3 4 84.11 82.80 3.32 o
-2 -3 4 29.20 25.35 1.23 o
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0 -3 4 889.21 993.54 5.60 o
1 -3 4 18.03 22.23 0.79 o
2 -3 4 2.25 1.78 0.39 o
3 -3 4 560.40 535.32 5.62 o
4 -3 4 50.50 51.81 3.24 o
-5 -2 4 0.01 1.13 0.91 o
-4 -2 4 3.08 3.07 0.59 o
-3 -2 4 435.88 421.91 5.16 o
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-1 -2 4 25.20 28.41 0.63 o
0 -2 4 155.21 151.11 1.39 o
1 -2 4 375.33 403.86 2.62 o
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3 -2 4 327.47 319.30 2.78 o
4 -2 4 46.78 56.77 3.26 o
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-3 -1 4 65.80 63.82 0.96 o
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0 -1 4 2036.74 1968.51 10.44 o
1 -1 4 22.20 15.80 0.38 o
2 -1 4 21.87 29.07 0.58 o
3 -1 4 161.66 160.75 2.01 o
4 -1 4 4.86 8.28 0.71 o
-5 0 4 10.57 10.07 1.68 o
-4 0 4 251.70 252.55 6.37 o
-3 0 4 84.64 77.49 2.12 o
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0 0 4 1143.93 1113.78 5.15 o
1 0 4 3429.54 3435.64 21.20 o
2 0 4 65.18 51.43 0.82 o
3 0 4 291.13 303.78 2.51 o
4 0 4 0.01 0.82 0.36 o
-4 1 4 152.22 154.01 4.99 o
-3 1 4 16.52 26.07 1.12 o
-2 1 4 1355.27 1427.06 13.06 o
-1 1 4 590.79 598.64 18.95 o
0 1 4 562.95 537.52 2.43 o
1 1 4 851.34 923.45 4.63 o
2 1 4 1767.28 1804.71 12.48 o
3 1 4 224.59 226.47 2.19 o
4 1 4 77.54 79.79 1.56 o
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