#------------------------------------------------------------------------------
#$Date: 2021-03-27 07:57:33 +0200 (Sat, 27 Mar 2021) $
#$Revision: 263389 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108799.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_2108799
_cell_angle_alpha                90
_cell_angle_beta                 96.698(4)
_cell_angle_gamma                90
_cell_length_a                   19.2616(7)
_cell_length_b                   7.0663(2)
_cell_length_c                   5.3735(2)
_exptl_crystal_F_000             731
_reflns_d_resolution_high        0.4740
_cod_data_source_file            ra508325-40sup4.hkl
_cod_data_source_block           25-40
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            318.08
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x+1/2, -y+1/2, -z'
'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
4 0 0 155.16 86.05 21.43 o
6 0 0 53897.10 60424.80 2307.46 o
8 0 0 1190.07 1631.71 98.44 o
10 0 0 3159.96 3910.02 164.50 o
12 0 0 3211.55 4559.29 188.60 o
14 0 0 30720.60 33068.90 493.66 o
16 0 0 108.05 124.30 36.04 o
18 0 0 5474.71 5460.15 125.25 o
20 0 0 2866.78 3511.16 111.88 o
22 0 0 2288.46 2199.10 149.23 o
24 0 0 711.24 623.76 89.30 o
26 0 0 415.06 406.41 109.49 o
28 0 0 5968.74 6947.18 441.31 o
3 1 0 1362.45 2191.60 79.64 o
5 1 0 8905.40 8756.03 141.53 o
7 1 0 16588.70 16866.60 294.79 o
9 1 0 14220.60 13916.30 335.52 o
11 1 0 1009.57 950.19 70.79 o
13 1 0 66.67 83.24 33.26 o
15 1 0 845.81 841.37 50.29 o
17 1 0 114.97 164.18 21.99 o
19 1 0 623.08 690.94 37.82 o
21 1 0 961.09 1045.07 53.54 o
23 1 0 3092.01 3452.88 103.31 o
25 1 0 544.46 648.55 79.59 o
27 1 0 32.49 75.63 52.15 <
0 2 0 4041.99 3204.84 110.11 o
2 2 0 2762.41 3117.43 122.97 o
4 2 0 9408.98 8895.79 132.82 o
6 2 0 2446.41 3651.09 126.53 o
8 2 0 28.50 59.95 19.95 o
10 2 0 2209.47 1806.08 96.19 o
12 2 0 2022.14 2017.47 67.69 o
14 2 0 3768.96 3289.54 106.25 o
16 2 0 4265.88 4025.21 103.57 o
18 2 0 2152.38 2197.41 64.42 o
20 2 0 0.88 28.34 22.50 <
22 2 0 1266.48 1140.28 69.71 o
24 2 0 130.85 299.36 49.90 o
26 2 0 127.95 92.20 45.08 o
28 2 0 24.72 -32.39 57.01 <
1 3 0 410.12 433.23 25.85 o
3 3 0 2339.08 2857.72 20.05 o
5 3 0 25442.00 26701.00 1050.76 o
7 3 0 15763.70 15072.80 209.14 o
9 3 0 5120.19 4631.41 116.02 o
11 3 0 6199.57 6274.92 109.74 o
13 3 0 2633.66 2645.89 78.92 o
15 3 0 2426.01 2367.71 81.77 o
17 3 0 3679.74 3735.18 94.82 o
19 3 0 23.77 -2.24 24.68 <
21 3 0 5626.67 5838.39 139.60 o
23 3 0 7907.56 8496.50 157.35 o
25 3 0 91.47 65.57 38.84 <
27 3 0 318.77 278.00 61.03 o
0 4 0 93251.60 101176.00 3885.16 o
2 4 0 56.97 62.40 16.31 o
4 4 0 1318.27 1491.54 34.30 o
6 4 0 10624.10 11384.90 449.31 o
8 4 0 1876.50 2184.67 29.97 o
10 4 0 113.55 145.31 17.91 o
12 4 0 183.26 290.40 30.75 o
14 4 0 23026.50 23388.20 215.89 o
16 4 0 241.62 242.80 34.58 o
18 4 0 2170.30 2199.49 78.87 o
20 4 0 3197.40 3257.49 100.78 o
22 4 0 690.13 617.07 59.38 o
24 4 0 191.77 174.71 44.52 o
26 4 0 19.38 -44.24 38.75 <
1 5 0 2680.03 2821.93 48.88 o
3 5 0 507.46 654.44 23.94 o
5 5 0 1475.76 1322.29 43.98 o
7 5 0 2964.45 2795.44 67.58 o
9 5 0 6748.03 6834.99 96.24 o
11 5 0 4488.82 4320.13 99.91 o
13 5 0 650.82 670.03 43.45 o
15 5 0 4023.01 4189.28 100.02 o
17 5 0 146.34 160.28 27.39 o
19 5 0 875.50 943.76 53.46 o
21 5 0 52.81 45.21 33.43 <
23 5 0 864.98 1042.43 67.41 o
25 5 0 1010.55 1047.19 71.94 o
0 6 0 19665.10 18825.70 294.24 o
2 6 0 3849.63 3971.06 63.53 o
4 6 0 200.05 161.27 19.06 o
6 6 0 1075.12 950.43 44.63 o
8 6 0 1707.48 1707.47 55.81 o
10 6 0 18.32 27.45 17.54 <
12 6 0 30.13 35.70 22.30 <
14 6 0 1266.49 1316.01 64.04 o
16 6 0 1134.89 1172.17 64.82 o
18 6 0 1674.26 1617.69 73.34 o
20 6 0 53.68 46.68 32.71 <
22 6 0 40.75 68.38 43.18 <
1 7 0 1356.02 1465.17 42.70 o
3 7 0 469.54 521.05 34.29 o
5 7 0 4896.92 4990.72 92.58 o
7 7 0 10138.50 10435.50 118.35 o
9 7 0 3871.22 4018.00 85.76 o
11 7 0 2184.59 2359.78 73.22 o
13 7 0 1777.00 1787.55 71.93 o
15 7 0 1110.02 1008.15 59.84 o
17 7 0 1827.42 1633.27 74.26 o
19 7 0 16.07 43.44 30.66 <
21 7 0 3919.99 4211.66 124.78 o
0 8 0 6394.95 6638.49 161.45 o
2 8 0 28.08 37.96 22.97 <
4 8 0 2248.57 2251.70 67.70 o
6 8 0 662.78 742.17 41.50 o
8 8 0 1838.37 1802.30 69.27 o
10 8 0 829.83 921.16 51.88 o
12 8 0 16.16 -2.04 30.14 <
14 8 0 6174.35 6262.91 136.83 o
16 8 0 500.48 574.49 52.67 o
18 8 0 681.73 727.26 57.39 o
1 9 0 1811.40 1756.07 71.70 o
3 9 0 296.83 377.56 38.30 o
5 9 0 2141.98 2224.84 71.30 o
7 9 0 184.26 296.36 36.59 o
9 9 0 1090.08 1085.57 60.67 o
11 9 0 96.14 109.61 31.29 o
13 9 0 216.96 173.80 39.36 o
15 9 0 737.33 701.48 58.89 o
0 10 0 10526.40 11172.80 231.86 o
2 10 0 1116.88 1169.58 64.93 o
4 10 0 252.55 221.34 35.24 o
6 10 0 1087.05 1138.27 65.13 o
8 10 0 130.89 104.91 35.50 o
-28 0 1 636.27 379.34 122.06 o
-26 0 1 232.60 269.94 113.27 o
-24 0 1 13.51 34.65 46.58 <
-22 0 1 1694.81 1738.37 80.39 o
-20 0 1 4963.58 4467.06 138.67 o
-18 0 1 1459.49 1317.40 66.23 o
-16 0 1 116.11 153.66 25.14 o
-14 0 1 942.99 895.31 68.87 o
-12 0 1 1004.24 915.45 64.48 o
-10 0 1 3542.26 3806.31 102.96 o
-8 0 1 9725.35 8563.34 209.35 o
-6 0 1 8761.26 9367.65 69.88 o
-4 0 1 2474.57 1525.85 74.14 o
-2 0 1 274.29 213.51 24.53 o
0 0 1 583.87 355.99 24.03 o
2 0 1 721.06 380.78 31.43 o
4 0 1 2653.91 2643.75 76.20 o
6 0 1 12382.10 10719.40 266.95 o
8 0 1 7171.40 8129.42 118.51 o
10 0 1 2295.79 1762.78 90.12 o
12 0 1 834.05 870.68 59.39 o
14 0 1 1061.03 897.46 70.23 o
16 0 1 234.75 295.45 82.00 o
18 0 1 2659.13 2415.55 134.62 o
20 0 1 4243.05 4429.38 307.58 o
22 0 1 527.21 625.93 134.24 o
24 0 1 269.48 343.95 115.61 o
26 0 1 66.20 145.46 62.78 o
28 0 1 647.80 622.75 168.81 o
-27 1 1 406.63 452.38 71.55 o
-25 1 1 2114.94 2257.35 107.20 o
-23 1 1 191.14 346.19 42.78 o
-21 1 1 1375.67 1371.32 60.33 o
-19 1 1 1699.27 1620.74 57.57 o
-17 1 1 1457.89 1401.98 46.49 o
-15 1 1 37.54 50.87 16.81 o
-13 1 1 3983.11 3758.10 85.29 o
-11 1 1 12263.20 11353.10 209.00 o
-9 1 1 2754.56 2392.65 81.30 o
-7 1 1 5064.10 5512.12 54.12 o
-5 1 1 17452.10 19045.20 728.64 o
-3 1 1 12802.40 13138.60 522.25 o
-1 1 1 2207.68 3004.42 110.88 o
1 1 1 2293.74 2184.08 39.90 o
3 1 1 12786.20 13076.20 521.75 o
5 1 1 18343.80 19056.60 750.87 o
7 1 1 235.51 309.02 19.12 o
9 1 1 6945.66 6297.44 129.65 o
11 1 1 11433.90 10137.70 241.57 o
13 1 1 279.03 213.84 31.80 o
15 1 1 861.28 814.71 62.57 o
17 1 1 973.71 926.24 71.98 o
19 1 1 3070.29 3086.45 133.18 o
21 1 1 177.28 148.50 44.97 o
23 1 1 940.21 1089.53 124.92 o
25 1 1 1763.43 1958.47 133.57 o
27 1 1 34.85 217.40 65.78 o
-28 2 1 20.39 -10.82 40.29 <
-26 2 1 5830.98 5477.64 166.02 o
-24 2 1 450.37 356.77 45.83 o
-22 2 1 165.15 195.96 32.35 o
-20 2 1 295.80 252.06 32.02 o
-18 2 1 12497.30 12333.00 165.68 o
-16 2 1 981.53 832.76 46.35 o
-14 2 1 168.44 241.60 24.34 o
-12 2 1 57877.10 59094.80 2352.01 o
-10 2 1 1671.03 2287.04 24.13 o
-8 2 1 3652.70 3942.27 69.66 o
-6 2 1 1459.70 2155.81 11.19 o
-4 2 1 23298.70 22791.40 225.81 o
-2 2 1 15564.40 15456.50 147.66 o
0 2 1 352.13 622.37 17.37 o
2 2 1 80098.10 85581.30 3286.30 o
4 2 1 4506.31 7234.48 232.34 o
6 2 1 14220.20 15605.90 603.57 o
8 2 1 10098.40 11844.10 446.61 o
10 2 1 28933.50 28741.50 356.55 o
12 2 1 10103.60 9646.44 194.03 o
14 2 1 300.47 337.08 29.83 o
16 2 1 14561.70 14008.20 246.35 o
18 2 1 956.76 946.14 75.86 o
20 2 1 2008.25 1791.21 103.56 o
22 2 1 4659.77 4528.13 180.96 o
24 2 1 3842.23 4031.18 149.38 o
26 2 1 762.31 795.97 95.62 o
-27 3 1 1682.50 1774.42 92.75 o
-25 3 1 383.98 461.30 52.55 o
-23 3 1 69.94 32.43 34.11 <
-21 3 1 255.86 241.49 33.86 o
-19 3 1 258.30 217.76 33.36 o
-17 3 1 765.77 714.52 46.51 o
-15 3 1 1070.07 891.56 54.67 o
-13 3 1 10933.40 10412.30 178.55 o
-11 3 1 845.47 719.34 40.41 o
-9 3 1 914.65 817.81 35.25 o
-7 3 1 2780.11 3072.18 84.65 o
-5 3 1 4906.79 4893.19 82.69 o
-3 3 1 2461.12 2115.18 71.38 o
-1 3 1 1883.90 1618.78 59.99 o
1 3 1 6122.66 5706.82 132.84 o
3 3 1 538.90 388.78 25.92 o
5 3 1 12414.30 13070.60 47.13 o
7 3 1 112.46 101.85 17.77 o
9 3 1 84.40 43.49 12.88 o
11 3 1 6569.14 6313.17 136.23 o
13 3 1 4639.16 4117.93 125.65 o
15 3 1 1472.56 1352.56 68.15 o
17 3 1 64.91 22.94 25.91 <
19 3 1 958.21 953.17 81.26 o
21 3 1 6.29 18.13 29.99 <
23 3 1 143.69 58.59 43.37 <
25 3 1 1734.11 1936.52 113.06 o
-26 4 1 9.63 3.36 39.95 <
-24 4 1 12.15 64.13 38.62 <
-22 4 1 394.77 480.07 46.83 o
-20 4 1 3366.70 3151.64 108.64 o
-18 4 1 1220.48 1275.00 67.50 o
-16 4 1 13.99 -8.74 24.10 <
-14 4 1 534.78 529.99 39.11 o
-12 4 1 2062.81 1912.35 70.07 o
-10 4 1 1247.48 1241.17 46.81 o
-8 4 1 3907.22 3386.71 94.32 o
-6 4 1 4410.62 4418.83 71.01 o
-4 4 1 1752.53 1209.48 52.73 o
-2 4 1 705.00 865.03 30.16 o
0 4 1 2.21 30.80 12.46 o
2 4 1 2298.39 1810.47 65.18 o
4 4 1 1181.33 1184.35 36.23 o
6 4 1 6029.20 5396.93 122.18 o
8 4 1 1867.19 1886.56 44.80 o
10 4 1 1897.44 1719.48 60.84 o
12 4 1 1727.64 1683.00 64.49 o
14 4 1 286.25 272.59 35.86 o
16 4 1 382.27 364.11 43.01 o
18 4 1 2218.82 2072.12 101.95 o
20 4 1 2421.68 2448.51 117.69 o
22 4 1 59.84 30.18 38.96 <
24 4 1 34.35 6.39 38.04 <
-25 5 1 2885.61 3032.78 123.86 o
-23 5 1 778.03 760.58 66.81 o
-21 5 1 1676.30 1562.66 81.03 o
-19 5 1 2641.48 2514.16 97.12 o
-17 5 1 1014.37 945.17 54.30 o
-15 5 1 364.15 411.90 37.29 o
-13 5 1 305.16 280.74 30.04 o
-11 5 1 12867.10 12216.50 202.56 o
-9 5 1 3322.01 3208.14 77.66 o
-7 5 1 2893.00 2788.84 69.58 o
-5 5 1 12841.80 12634.30 134.01 o
-3 5 1 6892.87 6629.21 100.11 o
-1 5 1 3809.41 3992.35 51.53 o
1 5 1 74.35 46.46 13.50 o
3 5 1 11916.90 11602.90 138.33 o
5 5 1 10312.00 9965.11 128.76 o
7 5 1 123.44 131.90 16.30 o
9 5 1 9871.82 9420.55 146.59 o
11 5 1 6929.97 6416.67 132.15 o
13 5 1 507.97 514.61 36.09 o
15 5 1 89.73 59.42 24.48 o
17 5 1 1475.05 1348.22 67.72 o
19 5 1 3675.20 3533.20 122.37 o
21 5 1 223.61 197.75 43.95 o
23 5 1 2635.27 2698.45 105.70 o
-22 6 1 164.92 225.37 44.84 o
-20 6 1 152.71 214.51 41.46 o
-18 6 1 6169.81 6287.60 131.24 o
-16 6 1 8.72 44.06 27.03 <
-14 6 1 5.11 33.98 25.81 <
-12 6 1 12604.70 12372.10 187.18 o
-10 6 1 39.61 77.58 25.25 o
-8 6 1 2287.60 2243.87 62.29 o
-6 6 1 352.41 435.96 27.47 o
-4 6 1 10233.80 10112.60 120.16 o
-2 6 1 274.71 292.93 21.34 o
0 6 1 996.85 1048.97 34.02 o
2 6 1 14580.40 15067.20 24.64 o
4 6 1 118.82 164.10 16.80 o
6 6 1 3986.15 3713.53 89.18 o
8 6 1 861.69 1022.93 37.62 o
10 6 1 9230.10 9065.55 133.66 o
12 6 1 1090.40 1097.09 48.03 o
14 6 1 1046.43 938.63 58.72 o
16 6 1 5709.07 5749.50 134.40 o
18 6 1 423.93 564.05 54.29 o
20 6 1 1505.77 1556.61 85.40 o
22 6 1 1139.47 902.58 72.44 o
-21 7 1 159.65 184.78 43.71 o
-19 7 1 13.29 21.80 33.22 <
-17 7 1 289.70 318.72 42.17 o
-15 7 1 713.46 790.00 58.14 o
-13 7 1 6335.08 6013.70 143.21 o
-11 7 1 20.08 27.37 26.32 <
-9 7 1 175.10 189.71 25.19 o
-7 7 1 880.74 851.19 42.71 o
-5 7 1 105.23 70.45 21.87 o
-3 7 1 1209.37 1095.34 47.38 o
-1 7 1 1764.89 1648.17 53.25 o
1 7 1 4039.44 3824.62 83.75 o
3 7 1 99.92 123.33 21.04 o
5 7 1 2337.74 2339.45 63.60 o
7 7 1 102.99 124.75 23.42 o
9 7 1 388.69 367.33 33.59 o
11 7 1 2602.27 2692.75 70.84 o
13 7 1 2732.25 2761.62 80.89 o
15 7 1 1227.94 1159.79 69.53 o
17 7 1 60.15 35.72 33.05 <
19 7 1 343.39 269.52 48.95 o
-18 8 1 1190.37 1418.89 71.79 o
-16 8 1 542.29 648.27 52.90 o
-14 8 1 341.63 276.76 40.27 o
-12 8 1 3885.61 3890.37 110.04 o
-10 8 1 255.78 212.99 32.45 o
-8 8 1 151.31 185.83 30.42 o
-6 8 1 540.32 573.19 39.26 o
-4 8 1 1296.77 1339.91 53.41 o
-2 8 1 2363.44 2240.04 71.68 o
0 8 1 154.68 119.81 25.94 o
2 8 1 3313.44 3291.14 81.54 o
4 8 1 343.80 404.95 32.82 o
6 8 1 734.92 693.83 46.37 o
8 8 1 19.37 26.00 25.72 <
10 8 1 1772.03 1895.05 69.32 o
12 8 1 2850.47 2626.40 97.86 o
14 8 1 4.36 -53.35 45.79 <
16 8 1 927.82 1132.57 78.15 o
18 8 1 1349.13 1338.69 88.77 o
-15 9 1 204.16 136.09 41.11 o
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-11 9 1 3932.66 3832.39 119.50 o
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-7 9 1 1063.05 1062.94 56.11 o
-5 9 1 5176.93 5129.25 113.52 o
-3 9 1 1247.57 1291.75 57.68 o
-1 9 1 1112.57 1099.52 58.85 o
1 9 1 48.91 48.56 29.47 <
3 9 1 3524.94 3651.53 94.83 o
5 9 1 4608.36 4614.33 122.52 o
7 9 1 1.08 12.26 30.82 <
9 9 1 3653.52 3703.66 103.21 o
11 9 1 2210.26 2345.83 82.33 o
13 9 1 128.33 147.88 43.63 o
-8 10 1 1530.95 1405.93 71.04 o
-6 10 1 14.02 16.44 31.93 <
-4 10 1 2318.23 2309.41 82.85 o
-2 10 1 340.58 251.64 39.35 o
0 10 1 572.38 555.54 50.62 o
2 10 1 1519.98 1429.87 73.62 o
4 10 1 14.36 59.22 35.40 <
6 10 1 1572.84 1529.74 81.50 o
8 10 1 11.23 18.25 38.21 <
-26 0 2 21.88 59.94 89.89 <
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-20 0 2 464.79 534.81 46.42 o
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-16 0 2 22758.60 22345.00 273.34 o
-14 0 2 18892.70 17405.00 306.55 o
-12 0 2 1864.25 1936.50 58.54 o
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-4 0 2 19096.80 24502.50 871.68 o
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0 0 2 15194.50 13715.50 266.20 o
2 0 2 731.82 577.87 43.54 o
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8 0 2 33.27 217.06 44.44 o
10 0 2 16073.10 17511.20 204.23 o
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20 0 2 736.37 914.84 153.91 o
22 0 2 84.18 -63.68 94.34 <
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26 0 2 2558.42 2954.06 310.88 o
-27 1 2 2.40 -15.26 34.34 <
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-19 1 2 53.78 67.57 19.17 o
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-15 1 2 134.71 107.51 16.89 o
-13 1 2 738.63 846.40 29.67 o
-11 1 2 1577.16 1508.79 45.63 o
-9 1 2 3785.68 3284.90 91.20 o
-7 1 2 19130.70 19127.70 171.85 o
-5 1 2 5489.93 5371.13 101.33 o
-3 1 2 2188.69 2487.07 43.49 o
-1 1 2 37.14 51.30 10.39 o
1 1 2 648.50 881.12 27.81 o
3 1 2 8507.94 8593.68 122.78 o
5 1 2 8518.97 8163.70 135.00 o
7 1 2 14579.00 14014.60 215.50 o
9 1 2 130.01 86.30 23.28 o
11 1 2 41.62 33.22 24.39 <
13 1 2 633.44 544.15 53.61 o
15 1 2 725.36 734.27 84.43 o
17 1 2 74.50 58.65 50.01 <
19 1 2 157.31 202.84 60.79 o
21 1 2 4465.17 4979.35 237.21 o
23 1 2 2222.68 2298.45 181.60 o
25 1 2 508.97 517.49 100.43 o
-28 2 2 192.30 304.51 59.22 o
-26 2 2 79.03 91.02 35.72 o
-24 2 2 946.80 1013.92 59.99 o
-22 2 2 45.89 22.89 28.02 <
-20 2 2 1795.52 1723.68 76.94 o
-18 2 2 5322.70 5089.07 116.67 o
-16 2 2 623.51 530.06 32.87 o
-14 2 2 111.89 142.12 17.09 o
-12 2 2 137.26 70.69 17.46 o
-10 2 2 3196.26 3110.99 72.43 o
-8 2 2 6268.90 6191.24 86.10 o
-6 2 2 138.77 267.81 31.98 o
-4 2 2 6254.95 6828.43 109.01 o
-2 2 2 19280.90 18363.40 298.98 o
0 2 2 23065.10 26287.90 980.79 o
2 2 2 9843.85 8771.51 172.50 o
4 2 2 54.05 37.96 11.84 o
6 2 2 2376.40 2822.89 37.19 o
8 2 2 6113.15 5630.44 120.21 o
10 2 2 53.43 74.18 22.59 o
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