#------------------------------------------------------------------------------
#$Date: 2019-12-27 22:25:10 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246251 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/20/2312022.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_2312022
_cell_angle_alpha                90.000
_cell_angle_beta                 91.081
_cell_angle_gamma                90.000
_cell_length_a                   11.0965
_cell_length_b                   19.1202
_cell_length_c                   7.5453
_exptl_crystal_F_000             976.00
_reflns_d_resolution_high        0.6985
_cod_data_source_file            nr2065Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            683.03
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 159262.72 157295.44 2859.72 o
4 0 0 3278.01 3361.62 62.10 o
6 0 0 100031.78 101339.32 1875.37 o
8 0 0 113129.97 113911.35 2439.06 o
10 0 0 23053.58 23203.17 524.79 o
12 0 0 21189.97 21681.00 626.99 o
14 0 0 33007.71 32795.77 934.33 o
1 1 0 73326.67 74836.80 864.50 o
3 1 0 18457.63 18540.99 219.19 o
5 1 0 49829.12 51096.96 632.79 o
7 1 0 81499.65 82077.40 1152.48 o
9 1 0 16742.78 16783.58 272.39 o
11 1 0 3428.56 3532.24 79.77 o
13 1 0 21388.62 21243.89 441.42 o
15 1 0 21165.78 21181.56 455.35 o
0 2 0 64053.73 66618.76 2072.16 o
2 2 0 43907.71 45617.12 493.29 o
4 2 0 29299.65 30610.41 380.52 o
6 2 0 33130.59 33784.29 448.26 o
8 2 0 32286.57 32115.14 460.99 o
10 2 0 16319.37 16003.53 264.05 o
12 2 0 7618.65 7427.25 182.30 o
14 2 0 9327.14 9152.19 227.69 o
1 3 0 6280.48 6228.28 77.22 o
3 3 0 22248.09 22902.90 285.64 o
5 3 0 6095.65 5724.83 87.68 o
7 3 0 2235.89 2130.93 41.28 o
9 3 0 9188.21 9071.05 144.10 o
11 3 0 7006.38 6969.00 147.99 o
13 3 0 1283.93 1337.39 98.65 o
15 3 0 1863.02 1967.84 101.53 o
0 4 0 1369.65 1288.24 88.58 o
2 4 0 4461.98 4487.41 65.13 o
4 4 0 6293.43 6501.97 98.05 o
6 4 0 1678.52 1818.53 35.72 o
8 4 0 894.07 886.85 25.25 o
10 4 0 1264.65 1301.22 39.09 o
12 4 0 369.41 384.84 38.47 o
14 4 0 345.73 384.90 54.23 o
1 5 0 87.72 113.82 12.14 o
3 5 0 18636.57 19040.73 274.29 o
5 5 0 11612.77 12052.26 167.08 o
7 5 0 1035.78 1175.59 28.67 o
9 5 0 1706.00 1726.34 43.50 o
11 5 0 2133.64 2152.29 72.36 o
13 5 0 627.38 638.01 58.37 o
15 5 0 1160.89 1137.18 81.61 o
0 6 0 13236.99 13313.60 564.83 o
2 6 0 22080.47 21578.35 312.49 o
4 6 0 13588.15 12829.52 206.30 o
6 6 0 2340.91 2252.99 45.21 o
8 6 0 8197.54 7876.69 127.78 o
10 6 0 16551.69 16427.10 251.89 o
12 6 0 3685.83 3397.56 98.60 o
14 6 0 855.58 811.50 67.65 o
1 7 0 46110.50 43670.56 1168.17 o
3 7 0 39310.93 40249.13 535.80 o
5 7 0 29914.89 29451.94 396.44 o
7 7 0 27689.16 26849.14 364.75 o
9 7 0 21346.59 21144.58 294.68 o
11 7 0 11974.87 11589.56 229.95 o
13 7 0 10210.10 9908.59 241.16 o
15 7 0 10363.51 9971.43 255.67 o
0 8 0 191969.41 188310.83 8346.74 o
2 8 0 61117.11 59940.43 1147.55 o
4 8 0 17760.60 18223.14 252.63 o
6 8 0 70573.75 69055.03 913.45 o
8 8 0 64594.84 61985.77 824.85 o
10 8 0 14573.60 13820.04 237.59 o
12 8 0 13000.16 12529.90 251.80 o
14 8 0 22798.91 23269.67 495.79 o
1 9 0 92613.59 90438.87 1725.56 o
3 9 0 15886.26 15828.85 223.08 o
5 9 0 45187.68 43550.70 624.17 o
7 9 0 92844.27 90008.48 1188.79 o
9 9 0 17596.27 17661.49 267.85 o
11 9 0 3056.41 3178.74 95.55 o
13 9 0 25624.93 26211.71 547.15 o
15 9 0 23032.27 22749.94 740.90 o
0 10 0 118893.05 118655.80 2568.18 o
2 10 0 34338.81 33004.91 778.65 o
4 10 0 6667.90 6464.47 112.11 o
6 10 0 40695.38 39737.07 536.10 o
8 10 0 42742.28 41175.03 557.24 o
10 10 0 8313.99 8034.93 154.07 o
12 10 0 8583.06 8452.56 189.30 o
14 10 0 17727.75 18206.47 488.32 o
1 11 0 31774.69 31500.66 428.88 o
3 11 0 13621.96 13063.78 190.64 o
5 11 0 8762.52 8449.34 153.98 o
7 11 0 15073.03 14770.48 214.61 o
9 11 0 14535.03 14433.94 241.66 o
11 11 0 6981.75 6762.87 162.54 o
13 11 0 5088.23 5026.53 168.21 o
0 12 0 1632.95 1697.12 61.15 o
2 12 0 7767.22 7537.13 119.78 o
4 12 0 14930.19 14512.09 233.34 o
6 12 0 6645.40 6550.94 161.85 o
8 12 0 4376.53 4317.09 81.68 o
10 12 0 3893.04 3795.17 99.64 o
12 12 0 1226.92 1096.48 83.67 o
14 12 0 1849.71 1735.94 212.18 o
1 13 0 74.97 85.34 15.90 o
3 13 0 33.26 44.32 16.36 o
5 13 0 480.49 475.41 28.15 o
7 13 0 60.89 113.64 23.30 o
9 13 0 177.74 207.16 25.27 o
11 13 0 29.65 -5.21 46.15 o
13 13 0 89.66 46.51 57.57 o
0 14 0 637.91 615.18 51.25 o
2 14 0 3959.36 3862.49 77.98 o
4 14 0 4170.40 4169.12 80.51 o
6 14 0 166.72 211.33 25.70 o
8 14 0 1000.69 1022.41 62.98 o
10 14 0 5262.33 5172.64 137.71 o
12 14 0 967.08 1128.23 90.59 o
1 15 0 7935.89 8047.58 130.59 o
3 15 0 27553.91 28053.77 392.46 o
5 15 0 15300.14 15036.34 231.08 o
7 15 0 4146.20 4005.85 112.68 o
9 15 0 10266.43 10534.32 238.91 o
11 15 0 10192.42 10013.62 297.76 o
13 15 0 2652.48 2418.40 131.37 o
0 16 0 26147.19 26703.40 530.09 o
2 16 0 26114.93 26827.60 377.39 o
4 16 0 24760.22 25256.79 359.13 o
6 16 0 22880.83 23035.07 358.32 o
8 16 0 19829.21 20027.16 325.27 o
10 16 0 12089.13 12018.13 259.74 o
12 16 0 6764.84 6358.40 206.27 o
1 17 0 54432.72 53874.69 729.99 o
3 17 0 13683.18 13927.18 211.92 o
5 17 0 17038.81 17702.55 285.14 o
7 17 0 37484.61 38441.38 575.94 o
9 17 0 18871.18 18988.15 476.21 o
11 17 0 8191.74 8223.92 237.06 o
0 18 0 63838.64 64115.82 1403.20 o
2 18 0 17862.10 18437.64 338.14 o
4 18 0 3763.66 4040.73 94.08 o
6 18 0 30642.84 31750.32 521.79 o
8 18 0 30474.30 31478.73 760.22 o
10 18 0 3930.73 3888.21 181.00 o
1 19 0 26865.73 27748.15 480.06 o
3 19 0 6841.07 7272.79 139.70 o
5 19 0 14148.16 14560.80 245.72 o
7 19 0 28790.48 30224.55 780.75 o
9 19 0 8876.02 9266.97 202.17 o
11 19 0 2457.64 2296.81 129.86 o
0 20 0 11159.65 11674.83 332.98 o
2 20 0 8681.73 8969.06 163.19 o
4 20 0 6226.87 6577.54 133.77 o
6 20 0 7507.70 7725.73 216.03 o
8 20 0 7999.28 8403.32 277.23 o
10 20 0 4177.56 4434.55 178.15 o
1 21 0 1691.60 1719.13 70.17 o
3 21 0 2432.36 2631.32 79.09 o
5 21 0 719.19 849.99 50.19 o
7 21 0 474.26 471.66 45.13 o
9 21 0 2009.39 2092.88 91.67 o
0 22 0 13.82 175.50 65.47 o
2 22 0 58.07 57.99 40.53 o
4 22 0 136.53 134.35 39.94 o
6 22 0 38.29 20.65 33.72 o
8 22 0 5.40 -19.82 39.61 o
1 23 0 967.53 1080.11 64.58 o
3 23 0 6634.28 7078.98 162.07 o
5 23 0 2971.38 3075.31 98.11 o
7 23 0 284.86 271.52 46.97 o
0 24 0 5061.34 5070.99 187.61 o
2 24 0 11665.81 11880.05 292.30 o
4 24 0 13555.85 14194.37 273.41 o
6 24 0 4067.45 4244.29 125.98 o
1 25 0 12825.87 12333.02 244.90 o
3 25 0 12689.05 12286.25 246.42 o
5 25 0 9398.51 9277.76 221.89 o
0 26 0 19919.44 19089.52 494.04 o
2 26 0 10153.84 9781.90 213.12 o
4 26 0 6384.22 6035.33 168.89 o
1 27 0 16398.16 16218.20 334.98 o
-15 1 1 3177.29 3071.92 121.76 o
-13 1 1 3570.38 3508.63 116.06 o
-11 1 1 978.74 1140.96 45.55 o
-9 1 1 5426.40 5326.88 101.87 o
-7 1 1 12070.04 11784.96 193.37 o
-5 1 1 3050.80 3000.75 56.64 o
-3 1 1 5426.27 5662.72 101.41 o
-1 1 1 26779.08 28717.12 295.51 o
1 1 1 8228.27 8550.34 86.16 o
3 1 1 3490.39 3274.19 48.21 o
5 1 1 15044.52 14657.39 212.79 o
7 1 1 8025.06 7783.40 112.08 o
9 1 1 1402.04 1386.76 32.70 o
11 1 1 4042.54 3785.94 110.89 o
13 1 1 4633.27 4390.90 160.49 o
15 1 1 540.05 543.47 64.64 o
-14 2 1 9207.51 9091.14 224.61 o
-12 2 1 4616.04 4705.53 103.99 o
-10 2 1 4663.63 4621.02 94.29 o
-8 2 1 21377.25 21191.85 337.02 o
-6 2 1 30040.63 30541.12 472.54 o
-4 2 1 15230.05 15369.65 240.70 o
-2 2 1 13160.50 13533.71 180.16 o
0 2 1 20393.31 22045.17 219.04 o
2 2 1 19772.97 19961.71 264.43 o
4 2 1 26494.62 26709.12 410.27 o
6 2 1 25878.99 25745.73 369.19 o
8 2 1 9930.40 9723.81 150.44 o
10 2 1 6217.35 6171.11 105.17 o
12 2 1 9391.99 9308.86 218.34 o
14 2 1 6396.36 6323.93 178.46 o
-15 3 1 5440.06 5257.79 161.80 o
-13 3 1 22794.66 22744.53 469.24 o
-11 3 1 28487.21 28836.48 461.55 o
-9 3 1 13064.21 13040.95 218.17 o
-7 3 1 24732.43 24567.14 385.81 o
-5 3 1 70841.88 71719.80 1006.13 o
-3 3 1 62177.17 64660.34 905.98 o
-1 3 1 45647.60 46862.07 759.12 o
1 3 1 97364.16 99004.55 1221.52 o
3 3 1 81303.06 82584.91 1154.77 o
5 3 1 21126.22 21093.36 303.93 o
7 3 1 21328.67 20888.15 304.36 o
9 3 1 43669.28 43461.92 622.67 o
11 3 1 25881.00 25353.47 455.07 o
13 3 1 6992.36 6891.92 181.97 o
15 3 1 7558.87 7649.41 211.49 o
-14 4 1 9303.62 9372.20 231.10 o
-12 4 1 47848.29 48201.03 831.39 o
-10 4 1 34439.73 34341.44 541.65 o
-8 4 1 12042.51 12307.50 205.25 o
-6 4 1 73743.76 75149.26 1056.58 o
-4 4 1 147840.80 149961.39 2091.89 o
-2 4 1 42641.98 42062.15 701.47 o
0 4 1 77677.31 79594.65 1255.16 o
2 4 1 234862.08 228756.22 2823.97 o
4 4 1 74441.18 76513.53 1072.92 o
6 4 1 12085.16 12713.52 189.57 o
8 4 1 59791.43 59359.36 841.88 o
10 4 1 70149.89 70007.94 994.21 o
12 4 1 9712.87 9834.86 229.96 o
14 4 1 5888.65 5847.86 170.05 o
-15 5 1 4698.60 4741.78 155.01 o
-13 5 1 24982.17 25545.75 465.35 o
-11 5 1 37017.19 37024.33 586.77 o
-9 5 1 8244.93 8407.03 149.82 o
-7 5 1 29507.46 29985.77 465.54 o
-5 5 1 165025.03 166957.38 2328.87 o
-3 5 1 73218.06 72726.73 1670.67 o
-1 5 1 1348.31 1617.35 54.75 o
1 5 1 93049.76 94735.48 1238.98 o
3 5 1 215819.47 210479.27 4252.67 o
5 5 1 33343.79 34650.44 434.03 o
7 5 1 16600.97 16269.88 241.77 o
9 5 1 57502.66 57358.17 817.48 o
11 5 1 25844.57 25756.04 459.81 o
13 5 1 5001.01 4988.08 149.39 o
15 5 1 15318.71 16140.10 366.12 o
-14 6 1 7420.61 7293.78 195.64 o
-12 6 1 20175.98 20250.47 375.38 o
-10 6 1 14039.10 14070.22 239.51 o
-8 6 1 10386.01 10308.51 173.08 o
-6 6 1 36977.75 36082.62 516.26 o
-4 6 1 51237.78 50108.22 708.86 o
-2 6 1 15524.02 14528.14 518.77 o
0 6 1 29088.54 31429.58 655.90 o
2 6 1 75227.39 76166.37 1185.65 o
4 6 1 30459.92 29774.15 398.54 o
6 6 1 10112.34 9848.86 151.24 o
8 6 1 25823.76 25600.44 404.29 o
10 6 1 28474.45 28192.55 415.56 o
12 6 1 7463.93 7410.70 189.04 o
14 6 1 4082.22 4103.67 142.87 o
-15 7 1 5058.97 5241.70 167.34 o
-13 7 1 9297.12 9341.91 202.20 o
-11 7 1 4646.81 4601.20 107.32 o
-9 7 1 6891.94 6886.91 117.73 o
-7 7 1 17747.80 17295.18 258.49 o
-5 7 1 14139.73 14029.25 210.32 o
-3 7 1 14046.58 13971.82 319.16 o
-1 7 1 31064.10 31002.26 633.47 o
1 7 1 24909.85 25346.97 360.50 o
3 7 1 13315.77 13305.50 185.71 o
5 7 1 14880.14 14451.54 201.57 o
7 7 1 11873.97 11741.47 178.84 o
9 7 1 7811.28 7750.22 129.97 o
11 7 1 9192.82 9171.32 172.47 o
13 7 1 6562.22 6355.87 177.94 o
15 7 1 2427.37 2386.95 117.76 o
-14 8 1 2221.01 2202.21 105.03 o
-12 8 1 992.16 991.20 67.79 o
-10 8 1 972.64 922.71 43.45 o
-8 8 1 5202.85 4870.09 82.29 o
-6 8 1 3602.22 3392.53 60.43 o
-4 8 1 792.80 765.47 30.09 o
-2 8 1 8018.66 8209.94 184.12 o
0 8 1 13171.94 13669.27 196.54 o
2 8 1 1360.98 1299.03 32.21 o
4 8 1 2267.37 2200.58 43.24 o
6 8 1 6644.67 6444.06 100.26 o
8 8 1 2291.22 2094.33 60.07 o
10 8 1 1218.14 1145.50 47.54 o
12 8 1 2278.72 2213.47 96.52 o
14 8 1 845.36 687.73 69.13 o
-13 9 1 236.36 307.45 54.46 o
-11 9 1 238.85 288.19 38.58 o
-9 9 1 771.28 761.68 30.62 o
-7 9 1 602.40 656.61 26.13 o
-5 9 1 106.20 125.56 13.54 o
-3 9 1 965.81 964.52 48.17 o
-1 9 1 4725.82 4835.21 138.84 o
1 9 1 1315.41 1386.63 39.93 o
3 9 1 56.95 93.38 15.57 o
5 9 1 1012.21 1071.14 31.17 o
7 9 1 899.06 917.75 30.75 o
9 9 1 215.10 221.13 34.00 o
11 9 1 461.78 444.09 36.20 o
13 9 1 500.05 549.90 61.17 o
-14 10 1 3873.31 4020.30 197.57 o
-12 10 1 593.06 623.64 50.85 o
-10 10 1 1783.82 1769.06 64.50 o
-8 10 1 11497.79 11278.55 169.24 o
-6 10 1 3989.49 3793.01 69.16 o
-4 10 1 713.98 693.95 36.25 o
-2 10 1 12517.28 11448.99 259.88 o
0 10 1 13266.76 12025.63 206.25 o
2 10 1 922.28 834.21 29.16 o
4 10 1 3893.29 3482.13 76.45 o
6 10 1 12860.67 12345.75 194.30 o
8 10 1 2884.46 2909.99 64.96 o
10 10 1 900.05 970.89 41.73 o
12 10 1 4704.17 4721.05 140.61 o
14 10 1 2511.53 2690.44 124.16 o
-13 11 1 11587.57 11137.98 280.50 o
-11 11 1 7227.43 6991.38 191.39 o
-9 11 1 13614.07 12954.09 194.15 o
-7 11 1 25117.43 24255.18 338.07 o
-5 11 1 17966.12 17446.32 313.07 o
-3 11 1 21944.45 21662.16 386.60 o
-1 11 1 42493.47 40558.14 632.61 o
1 11 1 28728.54 27624.85 379.10 o
3 11 1 19432.66 19701.87 277.59 o
5 11 1 28432.48 28171.85 418.22 o
7 11 1 19145.25 18164.50 277.83 o
9 11 1 9985.47 9252.82 169.31 o
11 11 1 13535.29 12740.29 232.14 o
13 11 1 10877.05 10640.96 268.10 o
-14 12 1 8901.47 8691.42 262.98 o
-12 12 1 17814.21 17508.55 393.64 o
-10 12 1 15075.10 14899.42 265.15 o
-8 12 1 16842.89 16598.93 241.40 o
-6 12 1 41203.88 40163.88 713.71 o
-4 12 1 47828.45 46136.55 1021.35 o
-2 12 1 24118.60 23447.94 351.78 o
0 12 1 31350.35 30512.82 516.90 o
2 12 1 60839.66 58861.25 786.86 o
4 12 1 39971.32 39435.48 537.33 o
6 12 1 18197.17 18038.62 279.95 o
8 12 1 24723.26 24087.89 340.21 o
10 12 1 25304.35 24678.38 405.91 o
12 12 1 9798.95 9586.99 213.26 o
14 12 1 6226.55 6071.94 247.96 o
-13 13 1 21574.36 21251.25 549.41 o
-11 13 1 30286.52 29978.83 712.31 o
-9 13 1 8173.07 8214.43 148.53 o
-7 13 1 22503.88 22080.78 447.05 o
-5 13 1 98599.31 97776.20 1386.86 o
-3 13 1 50011.41 49098.43 833.14 o
-1 13 1 8249.01 8012.78 127.59 o
1 13 1 61150.31 58414.91 989.01 o
3 13 1 106525.98 103911.84 1667.87 o
5 13 1 23727.76 23262.37 330.17 o
7 13 1 14632.61 14231.56 230.72 o
9 13 1 44117.60 43113.88 633.41 o
11 13 1 22739.91 21988.83 375.60 o
13 13 1 5857.30 5712.15 272.44 o
-12 14 1 27880.83 27369.13 582.19 o
-10 14 1 18429.81 18028.83 350.60 o
-8 14 1 2657.45 2870.65 76.43 o
-6 14 1 18674.81 18658.86 287.91 o
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0 14 1 21933.06 21527.82 304.97 o
2 14 1 64017.50 61957.91 936.93 o
4 14 1 15511.33 15607.72 371.66 o
6 14 1 1645.35 1781.89 56.45 o
8 14 1 28336.87 27925.18 460.60 o
10 14 1 39716.61 39477.68 587.77 o
12 14 1 3760.79 3788.53 152.96 o
-13 15 1 11630.71 11623.79 304.18 o
-11 15 1 10637.08 10389.18 268.12 o
-9 15 1 5538.36 5776.20 120.12 o
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-3 15 1 21044.09 21113.80 326.41 o
-1 15 1 7987.79 8013.28 150.64 o
1 15 1 26891.62 26727.37 375.05 o
3 15 1 42461.69 42130.36 576.07 o
5 15 1 18015.69 18096.49 361.12 o
7 15 1 10684.04 10575.77 171.82 o
9 15 1 16475.99 16401.30 292.71 o
11 15 1 10987.32 10803.83 265.02 o
13 15 1 5188.11 4736.19 407.32 o
-12 16 1 2433.56 2321.60 145.87 o
-10 16 1 1510.84 1515.19 84.24 o
-8 16 1 5584.75 5873.28 156.38 o
-6 16 1 8056.67 8297.90 152.24 o
-4 16 1 3913.20 4027.58 96.42 o
-2 16 1 5011.55 5154.55 104.50 o
0 16 1 8336.83 8764.71 189.20 o
2 16 1 5906.03 6052.30 108.20 o
4 16 1 5593.20 5727.91 106.72 o
6 16 1 6091.21 6368.80 144.84 o
8 16 1 3599.58 3560.93 91.63 o
10 16 1 2958.57 3076.44 113.80 o
12 16 1 2941.44 2972.00 143.88 o
-11 17 1 246.80 241.46 66.45 o
-9 17 1 623.61 591.71 51.05 o
-7 17 1 1714.49 1740.71 64.86 o
-5 17 1 450.18 470.69 39.92 o
-3 17 1 570.68 528.53 44.38 o
-1 17 1 2945.10 3025.18 98.26 o
1 17 1 1796.94 1812.07 52.81 o
3 17 1 392.98 430.50 31.41 o
5 17 1 943.27 947.41 44.33 o
7 17 1 1070.68 1101.77 50.75 o
9 17 1 545.54 536.31 48.26 o
11 17 1 947.83 998.53 130.19 o
-10 18 1 1229.21 1315.54 96.59 o
-8 18 1 2274.81 2451.18 81.83 o
-6 18 1 233.42 263.13 41.87 o
-4 18 1 151.50 152.85 29.67 o
-2 18 1 3283.07 3237.75 81.56 o
0 18 1 3166.36 3031.80 69.54 o
2 18 1 277.25 281.05 28.04 o
4 18 1 476.84 546.40 39.98 o
6 18 1 2006.05 2220.10 76.35 o
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