#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:38:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232449 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108553.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_2108553
_cell_angle_alpha                90.000
_cell_angle_beta                 90.059
_cell_angle_gamma                90.000
_cell_length_a                   13.4002
_cell_length_b                   7.4869
_cell_length_c                   14.5329
_exptl_crystal_F_000             1248.00
_reflns_d_resolution_high        0.7108
_cod_data_source_file            je5022Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' shelxt_a.res in I2/a'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            561.27
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
2 0 0 10063.01 11038.67 288.89 o
4 0 0 88272.72 84820.68 1060.23 o
6 0 0 184776.53 168369.20 1136.20 o
8 0 0 23875.40 23943.88 487.64 o
10 0 0 11142.54 10817.54 484.53 o
12 0 0 92139.45 89645.71 1830.83 o
14 0 0 13093.42 11656.28 730.47 o
16 0 0 9383.36 10029.61 613.73 o
18 0 0 11992.27 12676.77 930.84 o
1 1 0 13.39 92.48 16.22 o
3 1 0 1402.10 1480.29 68.95 o
5 1 0 5618.92 5856.33 171.17 o
7 1 0 111.84 196.02 53.68 o
9 1 0 5370.66 5366.80 177.36 o
11 1 0 3681.16 4007.21 199.80 o
13 1 0 3327.13 3439.46 232.12 o
15 1 0 790.68 804.01 141.13 o
17 1 0 1765.14 2708.91 297.31 o
0 2 0 315023.78 295547.00 5303.65 o
2 2 0 62730.60 61882.68 651.57 o
4 2 0 42312.88 41121.34 400.97 o
6 2 0 122099.62 119230.35 1097.96 o
8 2 0 32266.90 31654.11 435.59 o
10 2 0 11443.54 11624.20 286.40 o
12 2 0 63381.27 61493.19 843.87 o
14 2 0 7676.88 7225.23 349.75 o
16 2 0 4602.69 4867.72 334.40 o
18 2 0 10326.09 10161.97 624.78 o
1 3 0 3762.36 4392.63 107.04 o
3 3 0 1042.00 1135.16 52.13 o
5 3 0 17020.89 17663.71 277.60 o
7 3 0 2854.77 3003.19 113.40 o
9 3 0 55.19 118.03 56.45 o
11 3 0 12.39 35.11 60.21 o
13 3 0 112.98 185.29 64.47 o
15 3 0 1267.72 1233.78 157.92 o
17 3 0 1906.74 1989.54 278.25 o
0 4 0 39241.82 38616.89 702.90 o
2 4 0 7997.10 8094.13 236.74 o
4 4 0 26043.59 25693.24 310.99 o
6 4 0 38522.38 38137.11 433.83 o
8 4 0 9811.33 10108.96 236.68 o
10 4 0 16346.19 16158.01 396.30 o
12 4 0 9270.17 10118.33 347.44 o
14 4 0 3701.32 3779.18 231.00 o
16 4 0 781.19 571.65 132.30 o
1 5 0 10.11 21.75 24.43 o
3 5 0 1422.74 1513.78 132.03 o
5 5 0 3293.68 3372.96 132.85 o
7 5 0 1007.77 960.56 79.64 o
9 5 0 116.51 132.88 74.74 o
11 5 0 675.70 943.23 121.83 o
13 5 0 487.72 511.43 105.43 o
15 5 0 1641.80 1701.05 203.51 o
0 6 0 1124.11 1248.65 244.49 o
2 6 0 978.87 1095.95 134.48 o
4 6 0 2318.11 2418.11 155.39 o
6 6 0 597.91 696.58 86.20 o
8 6 0 5578.22 4978.42 235.69 o
10 6 0 292.10 234.45 91.32 o
12 6 0 1095.49 805.60 142.66 o
14 6 0 499.20 334.16 97.00 o
1 7 0 5281.56 5440.90 297.29 o
3 7 0 908.35 866.62 130.93 o
5 7 0 282.37 200.46 78.05 o
7 7 0 2371.50 2502.23 282.52 o
9 7 0 4.97 200.16 105.90 o
11 7 0 908.36 1030.35 191.27 o
13 7 0 873.46 906.02 205.38 o
0 8 0 16.55 283.82 130.24 o
2 8 0 2067.40 1848.16 192.42 o
4 8 0 343.95 520.93 103.64 o
6 8 0 1701.53 1934.65 195.32 o
8 8 0 101.35 270.69 126.25 o
10 8 0 3792.21 4197.12 440.64 o
12 8 0 681.29 1068.24 252.62 o
1 9 0 482.56 1133.37 249.12 o
3 9 0 488.75 745.49 182.45 o
5 9 0 26.77 135.31 118.97 o
7 9 0 778.98 745.96 169.27 o
9 9 0 29.78 175.50 132.97 o
0 10 0 7015.72 7222.04 1074.85 o
2 10 0 1408.11 1066.48 203.70 o
4 10 0 2876.74 3171.28 431.18 o
-18 1 1 485.74 741.10 176.69 o
-16 1 1 125.79 223.38 132.40 o
-14 1 1 172.87 323.41 115.05 o
-12 1 1 2963.10 2975.59 192.92 o
-10 1 1 268.00 416.04 77.49 o
-8 1 1 68.76 205.96 62.60 o
-6 1 1 18857.37 20283.81 220.27 o
-4 1 1 2332.70 2483.52 79.06 o
-2 1 1 3199.93 3473.14 89.74 o
0 1 1 7786.30 8442.14 98.55 o
2 1 1 979.04 1134.11 46.15 o
4 1 1 12.62 -9.32 40.96 o
6 1 1 1184.79 1173.76 108.11 o
8 1 1 1663.67 1972.43 150.24 o
10 1 1 10881.76 11431.78 339.77 o
12 1 1 56.21 83.51 71.00 o
14 1 1 2126.66 2123.11 193.19 o
16 1 1 513.68 580.44 135.00 o
18 1 1 37.11 159.05 113.37 o
-17 2 1 2680.09 2637.13 290.48 o
-15 2 1 654.96 581.93 112.10 o
-13 2 1 6163.86 6445.34 287.64 o
-11 2 1 147.04 217.77 73.44 o
-9 2 1 2362.41 2487.38 152.84 o
-7 2 1 4863.79 4183.39 133.80 o
-5 2 1 22797.26 23284.50 337.88 o
-3 2 1 31890.47 31334.17 335.10 o
-1 2 1 28649.97 28750.11 350.86 o
1 2 1 1829.10 1837.60 61.25 o
3 2 1 16778.57 17010.12 246.18 o
5 2 1 22.92 41.35 25.29 o
7 2 1 4443.44 4718.04 186.41 o
9 2 1 3422.57 3670.30 169.50 o
11 2 1 2481.44 2690.35 199.62 o
13 2 1 1426.36 1671.49 173.19 o
15 2 1 678.81 805.10 142.04 o
17 2 1 147.89 309.94 137.50 o
-18 3 1 1561.26 1184.31 216.71 o
-16 3 1 602.00 437.77 123.00 o
-14 3 1 1565.36 1367.52 163.96 o
-12 3 1 5946.31 6286.67 281.57 o
-10 3 1 4577.76 5029.12 228.14 o
-8 3 1 1830.02 1670.59 118.05 o
-6 3 1 21761.56 22366.43 336.66 o
-4 3 1 20868.44 21457.08 273.06 o
-2 3 1 16376.15 14873.71 212.09 o
0 3 1 41045.24 41517.78 565.94 o
2 3 1 14748.90 15514.07 213.48 o
4 3 1 5107.76 4413.50 119.23 o
6 3 1 13211.45 13315.59 239.16 o
8 3 1 8935.95 9181.80 252.74 o
10 3 1 19453.81 19475.29 422.79 o
12 3 1 12146.72 12234.34 390.46 o
14 3 1 1419.51 1549.29 190.37 o
16 3 1 5905.81 5369.56 411.93 o
18 3 1 727.03 856.65 204.15 o
-17 4 1 658.44 762.03 176.70 o
-15 4 1 5664.53 5691.60 343.18 o
-13 4 1 12387.53 12734.66 406.09 o
-11 4 1 1404.30 1508.38 134.13 o
-9 4 1 12433.06 12778.73 336.25 o
-7 4 1 25935.31 25524.11 398.90 o
-5 4 1 17680.55 17643.58 267.36 o
-3 4 1 25778.42 24256.67 288.03 o
-1 4 1 28224.56 28894.16 446.06 o
1 4 1 9751.49 9820.56 173.40 o
3 4 1 9754.51 9398.28 207.54 o
5 4 1 18616.30 18677.60 301.63 o
7 4 1 11282.59 11408.35 255.76 o
9 4 1 12746.88 13180.23 330.49 o
11 4 1 2957.31 3195.96 187.11 o
13 4 1 2407.24 2472.82 182.03 o
15 4 1 1282.73 1422.96 175.63 o
17 4 1 44.70 70.04 121.91 o
-16 5 1 4823.71 4526.80 345.73 o
-14 5 1 1767.14 1772.04 195.98 o
-12 5 1 14014.58 14197.09 456.50 o
-10 5 1 1511.62 1818.06 174.31 o
-8 5 1 13523.80 13269.36 331.34 o
-6 5 1 8630.80 8858.51 274.83 o
-4 5 1 5334.88 5294.77 198.11 o
-2 5 1 39915.60 38476.43 605.61 o
0 5 1 57948.73 55241.29 622.49 o
2 5 1 1993.24 1736.49 90.45 o
4 5 1 58512.71 58257.14 530.76 o
6 5 1 19647.29 19696.08 343.79 o
8 5 1 631.56 824.31 85.64 o
10 5 1 30201.99 29709.32 558.78 o
12 5 1 9562.81 9110.56 364.47 o
14 5 1 1022.56 985.56 146.99 o
16 5 1 9194.58 8702.05 485.60 o
-15 6 1 5024.74 4650.02 373.14 o
-13 6 1 15800.38 15709.38 643.53 o
-11 6 1 715.71 585.56 113.30 o
-9 6 1 12726.45 12784.87 413.83 o
-7 6 1 38948.66 37962.55 580.52 o
-5 6 1 1111.55 1224.40 109.81 o
-3 6 1 21330.77 21043.55 477.16 o
-1 6 1 23514.33 24056.65 566.63 o
1 6 1 2861.09 3309.78 234.07 o
3 6 1 19573.62 18444.28 571.29 o
5 6 1 13810.26 14087.49 413.16 o
7 6 1 12206.56 12381.13 384.35 o
9 6 1 12239.97 11632.72 407.61 o
11 6 1 1330.16 1288.62 149.63 o
13 6 1 3924.06 4057.92 285.30 o
15 6 1 1103.67 1002.84 168.39 o
-14 7 1 4298.46 3925.38 444.29 o
-12 7 1 3236.56 2948.08 320.66 o
-10 7 1 2655.75 2682.40 331.93 o
-8 7 1 12710.43 12859.42 518.53 o
-6 7 1 6913.69 6903.41 328.83 o
-4 7 1 2413.67 2380.87 197.40 o
-2 7 1 30331.57 29942.13 885.06 o
0 7 1 18674.60 18534.69 588.21 o
2 7 1 1375.29 1456.52 176.02 o
4 7 1 38376.20 38193.91 767.80 o
6 7 1 11874.83 12249.11 442.31 o
8 7 1 681.61 633.63 129.07 o
10 7 1 16279.63 15926.01 563.80 o
12 7 1 8127.84 8073.98 468.13 o
14 7 1 32.64 56.91 98.74 o
-11 8 1 93.56 208.27 175.93 o
-9 8 1 7635.28 7626.48 571.94 o
-7 8 1 7316.81 7784.76 501.33 o
-5 8 1 3608.40 3383.19 278.37 o
-3 8 1 4749.10 4745.14 292.29 o
-1 8 1 18510.94 18710.11 724.89 o
1 8 1 2817.88 3351.08 297.32 o
3 8 1 6271.93 6801.42 380.41 o
5 8 1 9807.57 10954.97 446.04 o
7 8 1 1688.95 1952.22 221.80 o
9 8 1 3296.50 3398.26 304.79 o
11 8 1 3329.13 3352.89 338.19 o
-8 9 1 7508.40 7649.94 620.13 o
-6 9 1 3683.56 3434.69 345.31 o
-4 9 1 2801.45 3012.29 311.48 o
-2 9 1 8520.21 9167.27 606.33 o
0 9 1 2054.34 2238.45 306.60 o
2 9 1 1245.27 1031.23 247.76 o
4 9 1 8889.88 8382.30 507.01 o
6 9 1 3595.26 4003.75 412.92 o
8 9 1 591.93 404.82 249.55 o
-5 10 1 204.22 96.14 174.81 o
-3 10 1 1190.32 1014.26 249.58 o
-1 10 1 6437.40 6897.43 662.35 o
1 10 1 770.77 764.41 237.02 o
3 10 1 2531.50 2496.48 303.76 o
5 10 1 1450.30 1407.52 313.82 o
-18 0 2 1006.41 1056.23 288.96 o
-16 0 2 18.87 206.15 181.09 o
-14 0 2 2333.07 2526.54 343.18 o
-12 0 2 9397.26 9038.46 478.80 o
-10 0 2 1582.67 1759.19 190.89 o
-8 0 2 1148.90 1260.71 142.36 o
-6 0 2 1042.00 1125.70 123.95 o
-4 0 2 807.42 1229.86 93.64 o
-2 0 2 7406.74 8027.09 168.57 o
0 0 2 15326.08 17656.99 259.70 o
2 0 2 24155.33 24912.30 714.11 o
4 0 2 8965.45 8687.23 307.80 o
6 0 2 5403.58 5789.86 312.80 o
8 0 2 11412.81 12118.99 370.81 o
10 0 2 12842.38 12817.10 415.48 o
12 0 2 5230.48 4663.57 368.06 o
14 0 2 3559.33 4172.75 434.15 o
16 0 2 1125.01 1468.43 284.92 o
18 0 2 722.87 802.75 253.80 o
-17 1 2 8168.11 7599.14 476.96 o
-15 1 2 28720.46 27646.73 838.62 o
-13 1 2 6679.75 6862.85 343.20 o
-11 1 2 12961.39 12571.07 375.23 o
-9 1 2 168457.16 163371.91 1567.56 o
-7 1 2 18863.98 17921.75 266.05 o
-5 1 2 116533.21 115952.29 1269.56 o
-3 1 2 314116.81 269475.66 1943.00 o
-1 1 2 26197.80 27333.42 479.17 o
1 1 2 30579.37 31638.18 353.49 o
3 1 2 297055.84 251910.28 2167.69 o
5 1 2 35157.75 33921.11 488.94 o
7 1 2 82192.71 83231.91 914.23 o
9 1 2 111348.75 110910.05 1057.75 o
11 1 2 14182.37 13469.32 409.68 o
13 1 2 16799.66 17300.74 515.16 o
15 1 2 15454.48 16422.54 547.85 o
17 1 2 4472.29 4307.34 326.06 o
-18 2 2 968.31 794.11 180.33 o
-16 2 2 78.85 158.62 104.12 o
-14 2 2 737.65 952.58 134.13 o
-12 2 2 1648.31 1649.77 155.88 o
-10 2 2 460.37 553.39 85.44 o
-8 2 2 1072.36 1243.77 133.60 o
-6 2 2 52.85 132.25 39.49 o
-4 2 2 15386.67 15938.94 241.47 o
-2 2 2 6086.74 6288.28 106.30 o
0 2 2 16298.62 17556.66 223.02 o
2 2 2 125.10 211.26 25.43 o
4 2 2 107.46 92.27 34.36 o
6 2 2 131.47 118.71 51.05 o
8 2 2 2636.12 2777.01 192.69 o
10 2 2 6559.03 6650.95 266.82 o
12 2 2 1467.40 1393.95 142.62 o
14 2 2 3851.97 4458.94 281.77 o
16 2 2 684.35 573.43 201.09 o
18 2 2 935.46 975.38 180.94 o
-17 3 2 4876.46 4642.61 380.59 o
-15 3 2 14989.59 15742.55 579.30 o
-13 3 2 8568.53 7925.59 353.47 o
-11 3 2 7899.20 7962.06 301.10 o
-9 3 2 44548.81 44730.45 643.28 o
-7 3 2 12449.59 12448.79 302.20 o
-5 3 2 37025.75 36756.10 416.46 o
-3 3 2 93599.43 90327.26 553.75 o
-1 3 2 43693.17 42356.10 485.29 o
1 3 2 50311.20 50044.80 424.68 o
3 3 2 107732.21 104689.26 651.92 o
5 3 2 26838.26 26092.59 335.25 o
7 3 2 13131.08 12997.97 243.90 o
9 3 2 54509.23 54039.52 681.02 o
11 3 2 5044.94 5083.11 219.22 o
13 3 2 7548.69 7031.81 311.45 o
15 3 2 12758.70 12361.17 519.41 o
17 3 2 5197.69 5507.24 372.41 o
-16 4 2 88.46 133.24 113.78 o
-14 4 2 2305.83 2763.43 198.99 o
-12 4 2 3155.15 3134.52 196.50 o
-10 4 2 2376.92 2237.43 152.66 o
-8 4 2 153.36 275.20 68.87 o
-6 4 2 2313.75 2490.81 156.13 o
-4 4 2 965.20 984.88 62.17 o
-2 4 2 2.04 40.45 24.04 o
0 4 2 3034.06 3140.98 103.81 o
2 4 2 75.58 98.07 36.46 o
4 4 2 1864.07 2108.00 89.37 o
6 4 2 472.36 602.11 68.80 o
8 4 2 4188.57 4453.63 167.70 o
10 4 2 743.23 849.89 96.25 o
12 4 2 3.29 272.04 80.01 o
14 4 2 3197.67 3126.87 255.69 o
16 4 2 18.52 80.52 108.14 o
-15 5 2 2779.25 3064.16 327.10 o
-13 5 2 3522.77 3292.29 253.24 o
-11 5 2 1026.56 889.98 129.77 o
-9 5 2 9465.05 9607.64 405.80 o
-7 5 2 1634.77 1724.66 137.07 o
-5 5 2 3494.68 3681.90 145.36 o
-3 5 2 13151.00 13280.48 304.12 o
-1 5 2 13088.51 13230.00 374.74 o
1 5 2 8133.29 8303.90 214.96 o
3 5 2 21287.05 21269.07 293.54 o
5 5 2 4581.99 4658.88 164.32 o
7 5 2 1129.59 1159.52 94.94 o
9 5 2 6481.33 6687.48 242.75 o
11 5 2 3402.96 3108.56 220.34 o
13 5 2 1153.78 1169.13 142.15 o
15 5 2 2085.25 2329.16 282.83 o
-14 6 2 344.82 347.40 99.57 o
-12 6 2 712.31 593.33 120.50 o
-10 6 2 1736.53 2120.97 197.65 o
-8 6 2 76.04 218.20 72.27 o
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-4 6 2 2621.83 2767.65 177.77 o
-2 6 2 7137.97 6706.21 335.27 o
0 6 2 552.44 532.48 103.38 o
2 6 2 1521.78 1586.08 166.37 o
4 6 2 561.53 635.63 95.01 o
6 6 2 139.81 234.62 82.14 o
8 6 2 39.02 149.21 72.78 o
10 6 2 772.65 1506.47 180.97 o
12 6 2 1290.77 1348.51 166.63 o
14 6 2 563.95 302.73 128.10 o
-13 7 2 62.26 152.58 214.14 o
-11 7 2 310.27 134.58 154.16 o
-9 7 2 207.68 420.93 168.04 o
-7 7 2 102.32 144.35 73.57 o
-5 7 2 7.98 100.36 80.66 o
-3 7 2 698.14 878.40 147.82 o
-1 7 2 1379.81 1305.65 186.21 o
1 7 2 2112.86 2105.94 206.90 o
3 7 2 2.13 146.91 103.39 o
5 7 2 1297.90 1497.13 254.05 o
7 7 2 2292.88 2475.97 211.60 o
9 7 2 37.63 71.07 82.72 o
11 7 2 2063.64 2290.64 265.95 o
13 7 2 837.10 752.70 172.79 o
-12 8 2 357.13 458.56 161.83 o
-10 8 2 3199.47 3236.25 387.86 o
-8 8 2 56.31 73.90 141.09 o
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0 8 2 1468.99 1671.00 239.86 o
2 8 2 3408.52 3674.47 347.72 o
4 8 2 212.64 333.54 120.46 o
6 8 2 74.53 216.80 113.64 o
8 8 2 28.77 74.50 111.82 o
10 8 2 1299.38 1254.92 187.78 o
12 8 2 982.59 992.98 234.92 o
-9 9 2 692.08 753.45 214.99 o
-7 9 2 2969.21 3235.22 386.48 o
-5 9 2 1069.33 907.17 144.79 o
-3 9 2 3780.05 3750.09 342.93 o
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3 9 2 2533.84 2345.97 283.18 o
5 9 2 845.21 952.44 228.47 o
7 9 2 2178.43 2770.31 356.23 o
9 9 2 2050.63 1233.04 346.61 o
-4 10 2 1608.20 1414.55 250.78 o
-2 10 2 793.74 611.56 191.33 o
0 10 2 9.80 7.50 130.02 o
2 10 2 51.93 263.33 118.11 o
4 10 2 442.47 566.46 182.39 o
-18 1 3 40.47 123.20 173.22 o
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-14 1 3 3.80 149.05 96.98 o
-12 1 3 1915.58 2290.43 175.41 o
-10 1 3 7212.14 7183.14 273.60 o
-8 1 3 5.13 106.48 52.24 o
-6 1 3 11546.49 12269.30 277.98 o
-4 1 3 7.33 49.28 41.52 o
-2 1 3 879.56 1024.00 65.09 o
0 1 3 679.41 686.41 37.05 o
2 1 3 11807.25 12557.58 201.27 o
4 1 3 167.16 236.20 34.99 o
6 1 3 6979.45 7299.17 205.59 o
8 1 3 180.90 137.02 86.43 o
10 1 3 3418.02 3486.41 238.39 o
12 1 3 1221.92 1500.38 176.78 o
14 1 3 1085.91 1215.26 171.68 o
16 1 3 127.82 348.62 122.09 o
18 1 3 88.71 148.79 144.96 o
-17 2 3 3.76 62.13 96.33 o
-15 2 3 7164.18 6649.45 418.44 o
-13 2 3 189.80 384.77 91.47 o
-11 2 3 1645.52 1788.51 176.37 o
-9 2 3 11569.06 11321.33 318.36 o
-7 2 3 3871.37 4112.02 172.33 o
-5 2 3 825.22 637.07 73.69 o
-3 2 3 25609.93 26013.36 288.63 o
-1 2 3 24.53 17.24 21.24 o
1 2 3 44758.46 43561.73 379.55 o
3 2 3 13104.37 12430.99 169.92 o
5 2 3 23575.58 25115.15 339.30 o
7 2 3 16070.92 15542.93 442.47 o
9 2 3 6502.73 6841.89 311.26 o
11 2 3 236.11 285.77 98.01 o
13 2 3 7841.08 8250.56 387.76 o
15 2 3 709.54 741.56 140.27 o
17 2 3 1326.65 1507.08 199.89 o
-16 3 3 2300.51 2268.63 298.74 o
-14 3 3 1439.75 1542.17 168.42 o
-12 3 3 4601.42 5038.80 268.65 o
-10 3 3 27442.76 26920.14 528.53 o
-8 3 3 3234.36 3600.31 176.22 o
-6 3 3 13715.25 14503.63 368.25 o
-4 3 3 11889.76 11599.89 224.74 o
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