#------------------------------------------------------------------------------
#$Date: 2016-09-30 04:31:37 +0300 (Fri, 30 Sep 2016) $
#$Revision: 186846 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020593.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_2020593
_cell_angle_alpha                90.000
_cell_angle_beta                 104.815
_cell_angle_gamma                90.000
_cell_length_a                   13.5600
_cell_length_b                   7.9833
_cell_length_c                   15.8057
_exptl_crystal_F_000             944.00
_reflns_d_resolution_high        0.8002
_cod_data_source_file            sk3638Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' CHI7c in P21/n #  14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            316.31
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
2 0 0 64164.88 65178.26 1324.87 o
4 0 0 143.70 138.20 10.76 o
6 0 0 40256.95 41811.36 295.08 o
8 0 0 41450.48 42470.93 489.07 o
10 0 0 2539.19 2553.46 90.04 o
12 0 0 1852.01 2023.65 89.98 o
14 0 0 7827.37 7765.70 144.69 o
16 0 0 3790.23 3816.80 134.79 o
1 1 0 60792.17 59894.48 403.00 o
2 1 0 76791.81 79112.08 299.82 o
3 1 0 20561.18 20806.12 87.20 o
4 1 0 42776.37 42178.72 223.84 o
5 1 0 792.59 825.88 16.29 o
6 1 0 13526.67 14052.83 95.45 o
7 1 0 17428.46 17291.03 151.19 o
8 1 0 830.07 900.67 19.53 o
9 1 0 8387.21 8305.78 94.27 o
10 1 0 8403.82 8144.60 92.93 o
11 1 0 40.83 40.78 7.95 o
12 1 0 2724.34 2718.27 55.00 o
13 1 0 3054.65 3076.08 66.49 o
14 1 0 259.01 240.18 23.73 o
15 1 0 2933.37 2990.56 73.12 o
16 1 0 1421.59 1407.97 65.33 o
0 2 0 16394.95 16545.97 81.72 o
1 2 0 17994.66 18886.65 71.07 o
2 2 0 6795.72 7252.86 42.83 o
3 2 0 84377.05 86999.41 295.63 o
4 2 0 756.20 787.23 11.30 o
5 2 0 52486.91 54018.11 231.07 o
6 2 0 393.58 310.18 12.61 o
7 2 0 8801.48 9147.38 71.87 o
8 2 0 1432.83 1428.44 26.96 o
9 2 0 6827.72 6793.36 68.16 o
10 2 0 9.71 6.91 8.59 o
11 2 0 14753.48 14919.84 186.73 o
12 2 0 7.46 -1.42 14.21 o
13 2 0 3055.65 3062.09 62.74 o
14 2 0 108.30 38.13 19.43 o
15 2 0 439.41 435.00 34.39 o
16 2 0 102.40 93.15 23.72 o
1 3 0 57588.16 58221.27 182.45 o
2 3 0 13279.66 13244.30 59.97 o
3 3 0 4661.53 4960.06 34.18 o
4 3 0 46457.68 47413.61 244.08 o
5 3 0 3799.26 3691.74 45.72 o
6 3 0 6660.50 6827.85 62.20 o
7 3 0 23265.75 23199.31 173.75 o
8 3 0 51.84 61.18 6.59 o
9 3 0 9337.11 9001.10 147.55 o
10 3 0 2602.71 2598.01 62.38 o
11 3 0 3.21 -22.92 26.42 o
12 3 0 3213.69 3286.41 77.33 o
13 3 0 4351.76 4258.58 86.20 o
14 3 0 34.77 14.03 31.16 o
15 3 0 3672.14 3758.44 95.71 o
0 4 0 35775.59 35318.59 216.45 o
1 4 0 271.06 250.36 7.23 o
2 4 0 36277.25 36839.18 163.63 o
3 4 0 2448.28 2288.66 27.48 o
4 4 0 283.70 391.18 15.26 o
5 4 0 514.47 496.47 36.75 o
6 4 0 12842.30 12892.23 120.40 o
7 4 0 91.04 82.15 10.74 o
8 4 0 13273.42 13439.64 154.08 o
9 4 0 1221.27 1172.80 41.54 o
10 4 0 2309.10 2278.36 60.31 o
11 4 0 1388.02 1337.93 53.86 o
12 4 0 1614.41 1661.25 57.16 o
13 4 0 258.39 243.60 26.48 o
14 4 0 4718.40 4696.62 104.05 o
15 4 0 2.37 -25.81 25.81 o
1 5 0 10208.26 10303.09 71.99 o
2 5 0 14990.70 15096.13 102.54 o
3 5 0 4141.02 4101.63 54.18 o
4 5 0 25994.70 26248.31 163.78 o
5 5 0 1540.94 1535.33 40.35 o
6 5 0 4438.82 4447.65 85.21 o
7 5 0 2600.30 2669.43 55.02 o
8 5 0 730.32 740.43 31.00 o
9 5 0 908.22 835.85 34.21 o
10 5 0 7126.68 7215.96 114.18 o
11 5 0 2.87 -7.35 18.70 o
12 5 0 5282.47 5192.41 116.78 o
13 5 0 482.93 525.66 42.14 o
14 5 0 338.43 244.75 45.41 o
0 6 0 1147.93 1120.78 38.99 o
1 6 0 3797.76 3551.30 66.09 o
2 6 0 1297.91 1255.81 24.53 o
3 6 0 19034.93 18783.43 223.45 o
4 6 0 1057.52 1015.31 25.16 o
5 6 0 15168.62 15376.00 177.06 o
6 6 0 2728.82 2797.66 60.01 o
7 6 0 131.66 114.37 14.56 o
8 6 0 1628.24 1648.00 51.59 o
9 6 0 3101.56 3190.67 77.55 o
10 6 0 112.05 107.06 21.18 o
11 6 0 4822.35 5127.71 115.90 o
12 6 0 321.70 358.48 47.18 o
13 6 0 1365.11 1253.83 62.55 o
1 7 0 11031.64 11103.54 122.36 o
2 7 0 561.87 542.73 26.38 o
3 7 0 1223.69 1107.87 31.54 o
4 7 0 1283.08 1293.64 36.58 o
5 7 0 4259.99 4364.11 71.68 o
6 7 0 747.07 730.59 30.82 o
7 7 0 8433.38 8513.45 129.33 o
8 7 0 8.52 38.56 20.06 o
9 7 0 3267.00 3429.22 85.05 o
10 7 0 53.84 27.48 23.50 o
11 7 0 12.31 1.80 23.08 o
0 8 0 9358.60 9416.89 305.40 o
1 8 0 354.39 313.78 23.33 o
2 8 0 3957.94 4081.18 76.49 o
3 8 0 1893.84 1906.55 52.18 o
4 8 0 11.32 8.21 15.63 o
5 8 0 1291.67 1278.20 49.54 o
6 8 0 3947.43 3962.55 88.86 o
7 8 0 121.23 75.35 27.77 o
8 8 0 3219.92 3342.68 86.25 o
9 8 0 932.78 947.69 48.29 o
1 9 0 426.67 451.37 29.13 o
2 9 0 3245.57 3237.28 82.95 o
3 9 0 137.92 192.59 25.36 o
4 9 0 5173.71 5282.70 120.66 o
5 9 0 40.20 29.95 27.01 o
6 9 0 1166.64 1170.25 52.67 o
7 9 0 66.84 40.41 24.42 o
-15 0 1 5821.22 5986.10 131.80 o
-13 0 1 316.02 279.90 32.25 o
-11 0 1 8151.79 8192.46 200.96 o
-9 0 1 26227.40 26166.24 309.44 o
-7 0 1 22674.81 22052.59 221.34 o
-5 0 1 159.65 231.42 13.00 o
-3 0 1 21369.68 22057.71 219.53 o
3 0 1 346.23 331.02 9.81 o
5 0 1 48172.12 48392.50 314.83 o
7 0 1 32309.78 32759.42 265.22 o
9 0 1 435.42 391.88 20.82 o
11 0 1 4606.51 4457.18 77.74 o
13 0 1 11656.39 11533.30 173.56 o
15 0 1 4962.12 4951.25 135.08 o
-16 1 1 1788.24 1842.86 68.99 o
-15 1 1 1029.97 987.48 43.07 o
-14 1 1 1719.66 1771.78 57.16 o
-13 1 1 7389.40 7447.83 134.28 o
-12 1 1 168.92 152.47 15.22 o
-11 1 1 9626.20 9495.75 95.36 o
-10 1 1 9598.53 9451.21 92.14 o
-9 1 1 137.53 139.68 14.81 o
-8 1 1 16417.81 16442.62 138.60 o
-7 1 1 11870.44 11911.66 120.55 o
-6 1 1 4310.12 4656.08 52.97 o
-5 1 1 33647.75 34096.32 151.04 o
-4 1 1 8587.76 9030.04 55.03 o
-3 1 1 55134.07 58271.80 237.48 o
-2 1 1 54033.37 56477.96 242.27 o
-1 1 1 3615.82 3738.08 32.30 o
0 1 1 22779.71 24816.00 154.86 o
1 1 1 20231.07 21184.20 99.64 o
2 1 1 628.22 558.96 7.68 o
3 1 1 29555.64 30232.93 112.71 o
4 1 1 7911.19 8340.34 44.20 o
5 1 1 15762.91 16655.78 83.35 o
6 1 1 16525.19 16753.27 99.67 o
7 1 1 3801.97 4005.80 45.56 o
8 1 1 4485.31 4169.14 51.12 o
9 1 1 11017.59 10892.98 103.69 o
10 1 1 196.90 202.15 15.82 o
11 1 1 6092.14 6107.28 76.34 o
12 1 1 3733.19 3707.38 62.03 o
13 1 1 290.59 303.36 23.31 o
14 1 1 3117.19 3123.12 67.84 o
15 1 1 2019.13 1940.70 55.90 o
16 1 1 326.16 401.88 35.96 o
-16 2 1 26.33 4.40 21.04 o
-15 2 1 384.21 298.55 27.61 o
-14 2 1 4209.62 4210.88 89.54 o
-13 2 1 8.02 14.99 14.57 o
-12 2 1 13838.47 13763.56 137.51 o
-11 2 1 335.25 329.07 21.89 o
-10 2 1 6428.46 6415.28 75.57 o
-9 2 1 690.56 686.20 21.89 o
-8 2 1 3998.99 3989.81 47.15 o
-7 2 1 324.89 363.53 11.80 o
-6 2 1 43161.33 42909.00 222.55 o
-5 2 1 592.47 553.53 17.05 o
-4 2 1 77133.48 76540.55 279.96 o
-3 2 1 682.23 788.75 11.66 o
-2 2 1 1009.59 928.31 11.31 o
-1 2 1 10701.58 11610.97 48.75 o
0 2 1 24908.94 24907.06 84.19 o
1 2 1 8434.44 8225.46 40.39 o
2 2 1 56409.27 56612.23 202.46 o
3 2 1 52.50 66.95 4.24 o
4 2 1 39470.14 39374.07 151.24 o
5 2 1 2410.81 2501.81 27.41 o
7 2 1 935.98 988.60 24.39 o
8 2 1 12630.85 12532.71 108.94 o
9 2 1 262.46 246.74 17.26 o
10 2 1 15260.44 14921.74 151.44 o
11 2 1 377.07 385.65 25.48 o
12 2 1 2934.60 2919.47 66.50 o
13 2 1 609.97 582.89 29.84 o
14 2 1 891.18 993.37 44.23 o
15 2 1 344.15 366.87 28.36 o
-15 3 1 84.17 26.72 20.67 o
-14 3 1 2654.83 2577.86 68.97 o
-13 3 1 1626.30 1576.09 55.86 o
-12 3 1 241.03 198.83 21.79 o
-11 3 1 1713.37 1715.60 53.24 o
-10 3 1 11229.98 11161.54 118.53 o
-9 3 1 26.25 22.22 8.73 o
-8 3 1 18415.84 18113.61 116.75 o
-7 3 1 4328.19 4389.18 48.37 o
-6 3 1 9137.25 9382.69 74.70 o
-5 3 1 14181.26 14387.39 94.11 o
-4 3 1 5883.59 6006.18 51.70 o
-3 3 1 4953.17 5232.01 37.31 o
-2 3 1 53621.02 53658.66 189.24 o
-1 3 1 5.92 15.70 2.81 o
0 3 1 31432.43 31411.13 111.31 o
1 3 1 26255.87 27774.85 100.37 o
2 3 1 1489.16 1493.05 16.80 o
3 3 1 17880.35 18571.16 96.22 o
4 3 1 10651.41 10704.31 77.77 o
5 3 1 207.11 157.91 10.13 o
6 3 1 24356.47 24199.84 156.60 o
7 3 1 296.03 278.56 11.73 o
8 3 1 4810.44 4776.08 58.61 o
9 3 1 4064.61 4390.48 78.27 o
10 3 1 335.45 321.44 24.42 o
11 3 1 1728.46 1731.66 53.78 o
12 3 1 5725.98 5901.72 99.61 o
13 3 1 34.31 29.56 17.57 o
14 3 1 5647.91 5749.47 115.06 o
15 3 1 793.03 729.79 44.74 o
-15 4 1 3283.64 3237.77 100.80 o
-14 4 1 233.25 253.96 29.17 o
-13 4 1 736.70 773.11 44.62 o
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-11 4 1 4017.27 3979.87 83.47 o
-10 4 1 601.08 677.37 33.93 o
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-7 4 1 18982.46 18886.46 165.35 o
-6 4 1 457.50 490.86 14.97 o
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-4 4 1 9963.15 10067.16 72.62 o
-3 4 1 39452.30 39707.25 170.43 o
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0 4 1 2362.60 2544.52 26.43 o
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2 4 1 1666.41 1836.67 21.89 o
3 4 1 5335.30 5578.39 47.45 o
4 4 1 1495.04 1600.39 24.35 o
5 4 1 20178.93 20691.98 133.87 o
6 4 1 546.77 637.05 22.89 o
7 4 1 14634.16 14591.08 127.36 o
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9 4 1 1109.63 1033.25 39.39 o
10 4 1 970.20 939.21 39.89 o
11 4 1 2830.55 2747.48 70.24 o
12 4 1 406.64 409.11 30.82 o
13 4 1 6483.50 6707.09 121.62 o
14 4 1 0.29 14.65 20.65 o
-14 5 1 187.48 62.38 27.12 o
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-12 5 1 113.72 118.86 24.50 o
-11 5 1 5116.75 5290.87 112.27 o
-10 5 1 2241.83 2287.67 57.76 o
-9 5 1 67.78 43.32 16.49 o
-8 5 1 3768.59 3820.57 68.58 o
-7 5 1 9351.68 9115.55 107.24 o
-6 5 1 27.67 29.43 10.63 o
-5 5 1 27747.26 27339.44 217.04 o
-4 5 1 1410.12 1371.66 29.69 o
-3 5 1 10300.42 10126.65 73.30 o
-2 5 1 3270.91 3112.38 35.27 o
-1 5 1 512.42 525.92 14.23 o
0 5 1 7969.00 7792.12 61.16 o
1 5 1 21115.58 20791.12 115.02 o
2 5 1 964.31 940.66 18.81 o
3 5 1 24568.60 24442.62 128.91 o
4 5 1 581.90 649.62 20.62 o
5 5 1 1569.82 1540.27 31.64 o
6 5 1 2610.49 2619.90 55.96 o
7 5 1 2233.44 2321.19 57.82 o
8 5 1 2632.71 2641.73 58.27 o
9 5 1 9800.59 10057.56 133.74 o
10 5 1 25.96 9.92 18.00 o
11 5 1 4891.48 4895.58 97.88 o
12 5 1 1275.29 1280.42 52.03 o
13 5 1 29.24 30.86 23.05 o
-13 6 1 275.67 341.67 37.22 o
-12 6 1 4140.93 4236.46 109.19 o
-11 6 1 400.83 396.42 38.62 o
-10 6 1 1464.70 1500.18 56.17 o
-9 6 1 1601.84 1590.92 51.39 o
-8 6 1 1656.77 1551.35 48.36 o
-7 6 1 883.82 840.81 37.68 o
-6 6 1 18032.35 18168.50 155.35 o
-5 6 1 27.48 23.17 15.97 o
-4 6 1 11118.87 11263.36 92.19 o
-3 6 1 1777.50 1745.20 26.42 o
-2 6 1 2988.84 3026.63 37.33 o
-1 6 1 2016.78 1912.71 36.67 o
0 6 1 3158.42 3285.03 44.03 o
1 6 1 1821.02 1735.64 32.88 o
2 6 1 18802.73 18671.68 211.62 o
3 6 1 259.81 260.95 12.58 o
4 6 1 9167.66 9202.65 86.88 o
5 6 1 974.35 950.30 35.28 o
6 6 1 549.04 549.41 27.79 o
7 6 1 2378.30 2418.37 62.98 o
8 6 1 3799.22 3827.77 74.93 o
9 6 1 242.11 235.84 25.30 o
10 6 1 6423.06 6487.89 157.09 o
11 6 1 240.28 270.04 30.24 o
12 6 1 920.10 1012.08 55.31 o
-11 7 1 202.98 122.31 26.36 o
-10 7 1 3602.37 3649.60 90.70 o
-9 7 1 2.78 33.79 18.95 o
-8 7 1 8007.80 8017.84 118.86 o
-7 7 1 906.33 894.68 37.89 o
-6 7 1 1254.49 1254.14 42.92 o
-5 7 1 2360.33 2298.84 54.76 o
-4 7 1 3315.07 3362.34 67.37 o
-3 7 1 1975.56 1895.45 43.32 o
-2 7 1 11706.84 11721.36 127.24 o
-1 7 1 2.61 -0.78 13.85 o
0 7 1 12303.74 12256.03 122.87 o
1 7 1 1922.65 1757.65 45.42 o
2 7 1 579.32 649.32 36.31 o
3 7 1 1576.64 1530.82 37.19 o
4 7 1 4195.92 4212.33 72.28 o
5 7 1 326.71 302.48 20.22 o
6 7 1 7331.82 7463.96 145.65 o
7 7 1 117.29 62.90 18.78 o
8 7 1 2974.86 2999.61 77.11 o
9 7 1 196.87 170.75 23.84 o
10 7 1 112.11 107.70 22.32 o
11 7 1 71.06 65.00 32.51 o
-9 8 1 3299.20 3233.82 111.99 o
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-7 8 1 2416.59 2454.49 71.81 o
-6 8 1 1847.52 1848.76 65.50 o
-5 8 1 13.12 -4.45 16.82 o
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-3 8 1 3789.58 3755.96 73.50 o
-2 8 1 291.09 245.83 21.57 o
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1 8 1 2640.61 2582.45 59.71 o
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3 8 1 171.56 136.46 19.47 o
4 8 1 685.96 676.07 33.56 o
5 8 1 4063.42 4144.77 84.02 o
6 8 1 9.67 11.46 19.36 o
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8 8 1 836.22 899.63 46.54 o
9 8 1 175.24 139.94 29.06 o
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-6 9 1 7.23 -23.25 23.25 o
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-3 9 1 2504.96 2554.25 81.73 o
-2 9 1 355.41 291.50 24.19 o
-1 9 1 21.78 -1.12 16.15 o
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2 9 1 125.53 102.62 20.71 o
3 9 1 4790.63 5002.03 114.47 o
4 9 1 14.51 -20.07 20.07 o
5 9 1 680.06 723.83 55.06 o
6 9 1 48.68 29.34 19.75 o
-16 0 2 6200.96 6135.86 233.19 o
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10 0 2 10023.33 10154.30 181.52 o
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0 1 2 42641.31 43951.50 165.73 o
1 1 2 11036.17 10709.42 46.10 o
2 1 2 31358.54 31580.71 110.18 o
3 1 2 6923.12 6789.69 34.70 o
4 1 2 437.89 466.67 8.14 o
5 1 2 13688.71 13115.33 66.23 o
6 1 2 11765.66 12157.07 71.54 o
7 1 2 3106.58 2996.69 32.20 o
8 1 2 12783.90 12374.62 94.02 o
9 1 2 1576.74 1577.93 31.62 o
10 1 2 7205.88 7164.24 94.64 o
11 1 2 8815.96 8675.08 86.28 o
12 1 2 160.29 144.16 13.77 o
13 1 2 6498.16 6609.87 91.43 o
14 1 2 2811.62 2883.95 65.05 o
15 1 2 598.56 583.31 39.57 o
-16 2 2 267.87 308.13 28.62 o
-15 2 2 4688.32 4641.97 115.11 o
-14 2 2 6.17 8.00 18.08 o
-13 2 2 12046.11 12135.06 140.55 o
-12 2 2 228.41 194.52 17.22 o
-11 2 2 3791.00 3759.28 59.35 o
-10 2 2 39.66 30.99 16.22 o
-9 2 2 5496.91 5532.82 83.60 o
-8 2 2 645.13 604.38 23.34 o
-7 2 2 46553.93 46568.31 279.13 o
-6 2 2 0.61 12.03 7.56 o
-5 2 2 50552.51 51381.00 300.11 o
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-3 2 2 9244.39 9315.28 48.70 o
-2 2 2 79.13 50.60 3.69 o
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0 2 2 1807.80 1658.69 13.05 o
1 2 2 26274.00 26598.94 101.11 o
2 2 2 258.08 219.65 5.92 o
3 2 2 20108.52 19754.55 85.27 o
4 2 2 1721.31 1739.87 17.16 o
5 2 2 386.41 444.07 13.21 o
6 2 2 62.26 46.53 6.65 o
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9 2 2 21870.02 21963.67 180.76 o
10 2 2 55.24 47.82 16.84 o
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-3 4 18 166.13 103.22 21.51 o
-7 0 19 1937.27 1946.78 108.28 o
-5 0 19 34.00 -23.39 34.78 o
-3 0 19 2113.95 2225.07 115.31 o
-1 0 19 4355.58 4969.87 281.55 o
-8 1 19 1429.69 1343.37 57.23 o
-7 1 19 693.86 687.78 42.93 o
-6 1 19 215.42 253.65 34.99 o
-5 1 19 1996.93 1993.62 78.80 o
-4 1 19 384.68 412.81 54.19 o
-3 1 19 832.24 997.44 63.96 o
-2 1 19 1486.88 1460.45 65.76 o
-1 1 19 22.93 32.87 22.09 o
0 1 19 1264.66 1328.57 58.26 o
-7 2 19 11.40 25.07 25.25 o
-6 2 19 2900.29 3005.29 98.41 o
-5 2 19 29.17 109.34 29.93 o
-4 2 19 2727.69 2898.20 96.99 o
-3 2 19 15.92 3.24 24.80 o
-2 2 19 258.34 263.02 29.61 o