#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181865 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019572.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2019572
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.9637
_cell_length_b                   10.9637
_cell_length_c                   14.3641
_exptl_crystal_F_000             768.00
_reflns_d_resolution_high        0.7831
_cod_data_source_file            cu3054IIsup3.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' sh3335 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            231.00
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 2 0 53362.10 42487.81 633.10 o
0 3 0 12284.80 12305.32 120.25 o
-2 4 0 1702.11 1561.05 23.69 o
-4 5 0 1633.92 1337.78 15.17 o
-1 5 0 33936.15 30889.81 448.03 o
-3 6 0 3727.41 3699.09 28.44 o
0 6 0 23813.98 23311.39 348.04 o
-5 7 0 10064.69 10195.33 83.27 o
-2 7 0 36703.39 35296.81 304.27 o
-7 8 0 6466.86 6691.15 67.00 o
-4 8 0 9864.28 10317.97 98.44 o
-1 8 0 48175.30 45553.62 555.53 o
-6 9 0 2069.30 2322.61 28.00 o
-3 9 0 15788.30 15869.05 107.43 o
0 9 0 4131.84 4238.03 45.16 o
-8 10 0 3568.96 3772.12 34.08 o
-5 10 0 2176.12 2289.06 22.75 o
-2 10 0 6745.16 6767.45 57.79 o
-10 11 0 1645.12 1581.96 21.08 o
-7 11 0 3439.40 3711.44 30.86 o
-4 11 0 2380.89 2351.24 23.53 o
-1 11 0 1946.09 1873.05 23.37 o
-9 12 0 7715.67 7823.47 61.08 o
-6 12 0 5951.12 5992.45 52.55 o
-3 12 0 2162.55 2136.09 29.80 o
0 12 0 548.01 497.21 9.44 o
-11 13 0 1114.84 1029.47 14.68 o
-8 13 0 7880.22 7917.01 68.31 o
-5 13 0 479.40 434.68 14.71 o
-2 13 0 6291.58 6306.08 67.85 o
-7 14 0 1857.71 1781.89 18.23 o
-1 1 1 813.85 924.70 8.98 o
-3 2 1 15378.97 15212.57 107.50 o
0 2 1 7325.30 7770.35 54.20 o
-5 3 1 16954.18 17868.69 107.79 o
-2 3 1 29205.75 28246.16 215.17 o
1 3 1 52771.43 48407.02 774.54 o
-7 4 1 763.23 698.82 6.57 o
-4 4 1 3918.50 4157.21 38.89 o
-1 4 1 7184.00 7857.02 63.09 o
2 4 1 15782.76 15885.20 211.22 o
-9 5 1 10388.15 10348.78 77.39 o
-6 5 1 1729.55 1736.04 14.98 o
-3 5 1 2512.34 2506.82 22.25 o
0 5 1 2189.27 2342.00 24.03 o
3 5 1 2573.90 2683.76 25.34 o
-11 6 1 5338.43 5470.69 47.97 o
-8 6 1 981.79 970.04 8.57 o
-5 6 1 13958.98 14634.71 118.04 o
-2 6 1 9389.98 9652.31 71.02 o
1 6 1 2079.38 1952.46 30.82 o
4 6 1 1477.83 1430.78 13.96 o
-13 7 1 1596.71 1671.06 18.71 o
-10 7 1 4758.46 4851.64 38.06 o
-7 7 1 2200.83 2256.57 25.47 o
-4 7 1 11316.22 11753.17 86.18 o
-1 7 1 456.10 452.15 5.37 o
2 7 1 7244.46 7258.92 61.13 o
5 7 1 2302.54 2255.43 23.02 o
-12 8 1 4867.82 5059.31 49.06 o
-9 8 1 2583.03 2570.74 28.84 o
-6 8 1 8963.25 9099.50 74.88 o
-3 8 1 2754.28 2871.17 23.21 o
0 8 1 6407.52 6409.43 82.39 o
3 8 1 1663.48 1678.01 16.32 o
-11 9 1 2587.63 2605.80 29.84 o
-8 9 1 1971.60 1981.53 20.04 o
-5 9 1 8805.26 8977.04 74.42 o
-2 9 1 1564.48 1575.99 18.63 o
1 9 1 5465.60 5591.38 51.21 o
4 9 1 978.24 966.57 12.98 o
-13 10 1 911.42 865.44 18.29 o
-10 10 1 4478.71 4430.77 73.73 o
-7 10 1 7668.24 7780.48 77.44 o
-4 10 1 1867.27 1877.82 18.75 o
-1 10 1 3567.79 3552.74 60.23 o
2 10 1 1751.44 1791.85 23.95 o
-12 11 1 832.56 801.15 14.98 o
-9 11 1 1162.39 1159.11 36.81 o
-6 11 1 2623.38 2634.33 26.99 o
-3 11 1 5578.42 5625.15 48.90 o
0 11 1 4853.75 4940.04 70.54 o
-11 12 1 1446.87 1467.58 22.89 o
-8 12 1 116.22 119.87 4.05 o
-5 12 1 1629.74 1556.57 17.00 o
-2 12 1 1232.60 1246.99 19.93 o
-10 13 1 2766.13 2748.27 33.34 o
-7 13 1 1146.39 1146.19 12.96 o
-4 13 1 662.06 675.45 11.75 o
0 1 2 80.09 122.90 4.94 o
-2 2 2 29367.14 28457.60 301.10 o
1 2 2 23676.35 23551.51 222.94 o
-4 3 2 7569.63 7580.80 48.14 o
-1 3 2 36836.65 35675.82 277.38 o
2 3 2 11331.55 11730.61 118.28 o
-6 4 2 19860.99 19391.38 122.99 o
0 4 2 6050.38 5927.47 44.48 o
3 4 2 16701.95 16979.52 206.90 o
-8 5 2 7135.30 7277.60 50.55 o
-5 5 2 22377.76 22428.33 334.25 o
-2 5 2 47686.43 48309.61 355.96 o
1 5 2 21427.92 22185.47 164.48 o
4 5 2 19464.53 18984.03 170.31 o
-10 6 2 3093.20 3123.86 28.99 o
-7 6 2 2463.99 2484.71 21.55 o
-4 6 2 37514.00 38319.08 243.05 o
-1 6 2 12896.48 13272.35 89.62 o
2 6 2 18616.08 18850.08 158.22 o
5 6 2 7727.85 7620.64 59.02 o
-12 7 2 1810.51 1828.23 19.61 o
-9 7 2 244.97 269.73 6.79 o
-6 7 2 7118.30 6993.43 59.69 o
-3 7 2 9021.01 9185.62 74.72 o
0 7 2 4647.12 4795.63 50.79 o
3 7 2 19343.52 18969.04 139.69 o
6 7 2 3104.24 3097.53 30.42 o
-11 8 2 4638.84 4633.50 48.73 o
-8 8 2 5237.57 5340.38 41.18 o
-5 8 2 1507.62 1473.53 12.16 o
-2 8 2 881.39 919.30 12.97 o
1 8 2 5011.08 5067.45 46.31 o
4 8 2 4324.54 4225.77 35.28 o
-13 9 2 4083.63 4176.67 60.05 o
-10 9 2 7211.19 7397.08 74.83 o
-7 9 2 9138.74 8895.88 67.05 o
-4 9 2 11040.12 11076.74 102.15 o
-1 9 2 608.07 610.26 7.80 o
2 9 2 2063.34 2051.68 19.32 o
-12 10 2 3323.68 3262.82 36.74 o
-9 10 2 10017.14 10082.74 87.74 o
-6 10 2 6522.94 5948.77 46.39 o
-3 10 2 6603.98 6815.19 52.53 o
0 10 2 4022.94 4136.47 45.49 o
3 10 2 3695.37 3652.20 42.17 o
-11 11 2 11767.10 12051.05 119.43 o
-8 11 2 5347.93 5109.40 40.89 o
-5 11 2 7900.95 7911.67 67.27 o
-2 11 2 4919.94 5024.96 87.43 o
1 11 2 4585.25 4713.18 59.47 o
-10 12 2 4378.84 4465.80 49.01 o
-7 12 2 6262.62 6130.81 48.68 o
-4 12 2 11909.39 12125.19 101.40 o
-1 12 2 2729.85 2733.53 28.67 o
-9 13 2 2188.97 2158.06 24.10 o
-6 13 2 4610.72 4674.67 38.73 o
-3 13 2 4045.64 3992.43 38.31 o
1 1 3 35171.64 34114.24 501.28 o
-1 2 3 1484.34 1536.65 15.71 o
2 2 3 12705.31 12598.10 96.96 o
-3 3 3 1798.55 1809.46 17.02 o
0 3 3 17850.49 18125.14 124.20 o
3 3 3 5944.42 6145.23 64.10 o
-5 4 3 14470.49 14547.70 101.73 o
-2 4 3 104.47 148.25 4.73 o
1 4 3 5717.90 6055.21 45.36 o
4 4 3 1689.78 1766.40 17.30 o
-7 5 3 16107.91 15972.66 120.98 o
-4 5 3 342.95 217.77 6.35 o
-1 5 3 13566.64 13515.58 102.09 o
2 5 3 3706.29 3796.53 34.58 o
5 5 3 1182.90 1186.31 16.84 o
-9 6 3 4480.41 4510.08 32.65 o
-6 6 3 3557.65 3694.85 24.53 o
-3 6 3 1021.86 963.12 24.90 o
0 6 3 13286.96 13775.05 100.98 o
3 6 3 331.66 358.27 6.55 o
6 6 3 4274.65 4251.31 39.24 o
-11 7 3 5046.11 4966.27 52.26 o
-8 7 3 14411.96 14604.46 103.09 o
-5 7 3 8859.83 8956.05 57.03 o
-2 7 3 6412.31 6779.85 47.15 o
1 7 3 643.34 686.74 12.45 o
4 7 3 2249.88 2264.83 23.61 o
-13 8 3 534.12 475.45 9.82 o
-10 8 3 3857.68 3702.20 36.62 o
-7 8 3 6513.09 6493.86 63.18 o
-4 8 3 9347.54 9641.85 66.24 o
-1 8 3 15365.99 15696.73 115.58 o
2 8 3 2310.69 2293.19 23.94 o
5 8 3 1565.86 1614.53 18.61 o
-12 9 3 2596.71 2593.30 38.21 o
-9 9 3 139.76 138.30 5.11 o
-6 9 3 4319.68 4580.09 36.21 o
-3 9 3 6226.80 6324.63 58.60 o
0 9 3 5536.66 5497.55 43.66 o
3 9 3 3531.39 3522.55 30.58 o
-11 10 3 315.83 302.93 9.29 o
-8 10 3 2616.78 2664.65 26.81 o
-5 10 3 2137.94 2140.30 19.07 o
-2 10 3 1503.95 1465.68 16.23 o
1 10 3 2795.64 2679.32 37.55 o
-10 11 3 512.93 495.20 10.11 o
-7 11 3 2100.97 2248.63 20.22 o
-4 11 3 65.10 78.33 4.22 o
-1 11 3 3323.13 3286.99 42.77 o
-9 12 3 3637.88 3692.12 36.45 o
-6 12 3 2697.94 2742.19 24.27 o
-3 12 3 800.55 780.45 11.40 o
-8 13 3 4823.77 4801.78 46.03 o
-5 13 3 767.66 739.89 11.24 o
-1 1 4 40343.16 39666.59 419.32 o
-3 2 4 19655.92 19621.25 225.27 o
0 2 4 15552.41 15894.51 128.37 o
-5 3 4 17756.64 17766.07 173.59 o
-2 3 4 38154.20 36780.11 291.23 o
1 3 4 26024.37 25710.66 218.73 o
-7 4 4 5594.29 5585.61 37.11 o
-4 4 4 16001.31 16002.33 113.16 o
-1 4 4 25574.34 25305.78 196.62 o
2 4 4 20328.51 19723.99 134.32 o
-9 5 4 12027.08 11971.61 89.42 o
-6 5 4 5649.73 5646.32 40.53 o
-3 5 4 1918.76 1591.25 14.26 o
0 5 4 6205.96 6413.27 45.57 o
3 5 4 14013.40 14374.51 121.60 o
-11 6 4 5647.44 5745.35 50.79 o
-8 6 4 12722.29 12637.41 88.37 o
-5 6 4 10871.30 10616.47 80.31 o
-2 6 4 10780.26 10698.77 78.57 o
1 6 4 7994.54 8169.03 61.33 o
4 6 4 773.99 829.51 9.84 o
-13 7 4 2993.88 3019.53 35.43 o
-10 7 4 7706.54 7758.85 92.64 o
-7 7 4 11215.88 11090.34 93.91 o
-4 7 4 11257.30 11283.91 76.69 o
-1 7 4 8790.27 8856.74 66.40 o
2 7 4 6969.35 7164.93 65.81 o
5 7 4 1809.57 1826.14 20.09 o
-12 8 4 3480.31 3496.86 39.32 o
-9 8 4 15552.99 15091.30 173.86 o
-6 8 4 9061.86 9385.10 70.03 o
-3 8 4 9197.39 9296.68 64.02 o
0 8 4 13765.97 13767.85 102.04 o
3 8 4 1505.14 1516.23 22.80 o
-11 9 4 3983.53 3939.88 36.84 o
-8 9 4 6069.96 6131.25 67.20 o
-5 9 4 8758.32 9492.73 71.28 o
-2 9 4 15897.15 15770.05 116.46 o
1 9 4 4793.86 4898.52 45.80 o
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-13 10 4 1478.40 1509.48 26.79 o
-10 10 4 6154.91 6061.16 63.14 o
-7 10 4 6572.59 7218.26 55.51 o
-4 10 4 7177.24 7245.74 55.74 o
-1 10 4 4663.87 4690.22 42.19 o
2 10 4 3325.45 3319.68 38.77 o
-12 11 4 789.15 752.68 35.60 o
-9 11 4 4352.35 4281.26 41.00 o
-6 11 4 4633.05 4853.98 41.07 o
-3 11 4 8041.28 8066.88 69.14 o
0 11 4 3509.35 3542.44 40.77 o
-11 12 4 314.68 281.72 11.68 o
-8 12 4 677.40 694.58 10.92 o
-5 12 4 3645.43 3486.20 29.60 o
-2 12 4 2428.90 2411.53 25.14 o
-10 13 4 3239.21 3231.91 38.14 o
-7 13 4 1979.34 1967.56 22.41 o
-4 13 4 82.99 83.03 7.10 o
0 1 5 7927.51 8018.13 70.64 o
-2 2 5 17306.79 17248.96 172.93 o
1 2 5 3160.72 3047.10 28.01 o
-4 3 5 612.78 577.06 14.40 o
-1 3 5 9761.96 10017.92 88.96 o
2 3 5 4665.86 4926.95 35.07 o
-6 4 5 9137.10 9226.01 72.94 o
-3 4 5 14673.35 14975.17 215.94 o
0 4 5 1069.74 980.51 8.24 o
3 4 5 2385.47 2466.76 23.85 o
-8 5 5 6255.04 6314.91 49.89 o
-5 5 5 15752.08 15832.77 142.77 o
-2 5 5 12268.54 12696.64 86.00 o
1 5 5 5515.09 5692.10 43.29 o
4 5 5 5918.29 5997.01 53.82 o
-10 6 5 1976.05 2009.65 30.14 o
-7 6 5 5660.22 5753.36 54.47 o
-4 6 5 9128.47 9815.53 66.96 o
-1 6 5 13829.49 14164.41 95.89 o
2 6 5 5000.85 5130.72 46.44 o
5 6 5 3662.95 3644.15 31.10 o
-12 7 5 362.40 375.34 8.87 o
-9 7 5 394.27 392.38 6.46 o
-6 7 5 5292.89 5158.12 37.31 o
-3 7 5 9361.24 9361.35 64.27 o
0 7 5 4668.34 4763.48 37.47 o
3 7 5 7213.20 7203.12 64.45 o
6 7 5 2414.23 2310.01 29.04 o
-11 8 5 952.63 932.88 15.46 o
-8 8 5 1789.47 1851.11 17.15 o
-5 8 5 67.92 53.78 3.09 o
-2 8 5 2052.30 2122.89 16.81 o
1 8 5 3329.32 3365.77 28.13 o
4 8 5 6420.78 6414.66 51.65 o
-13 9 5 2984.62 2880.70 34.27 o
-10 9 5 3687.64 3737.81 35.26 o
-7 9 5 2090.62 1959.83 24.55 o
-4 9 5 2567.24 2569.23 23.92 o
-1 9 5 347.34 344.66 6.26 o
2 9 5 760.69 739.39 11.43 o
-12 10 5 1580.43 1542.89 26.84 o
-9 10 5 2860.17 2795.16 32.42 o
-6 10 5 4182.37 3840.06 31.35 o
-3 10 5 2930.04 3066.44 25.76 o
0 10 5 745.05 770.68 10.73 o
-11 11 5 4373.83 4519.46 49.66 o
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-5 11 5 1556.54 1541.19 15.08 o
-2 11 5 2340.48 2343.61 25.18 o
1 11 5 2314.81 2308.66 29.65 o
-10 12 5 2230.78 2229.92 28.18 o
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-4 12 5 4488.46 4618.93 42.36 o
-1 12 5 1498.50 1486.61 21.53 o
-9 13 5 2353.11 2286.22 30.54 o
-6 13 5 2545.43 2576.24 27.24 o
0 0 6 572.25 366.38 10.67 o
1 1 6 28630.94 27894.83 223.84 o
-1 2 6 3126.30 2687.26 25.81 o
2 2 6 31315.57 31360.07 221.39 o
-3 3 6 15143.03 15007.35 120.02 o
0 3 6 31737.68 31229.35 249.49 o
3 3 6 13553.96 13759.35 108.49 o
-5 4 6 12716.32 13100.61 122.72 o
-2 4 6 18132.42 18584.70 165.62 o
1 4 6 16454.67 16968.75 129.57 o
4 4 6 5319.09 5290.80 57.51 o
-7 5 6 7388.74 7442.20 59.98 o
-4 5 6 22235.79 22288.62 159.40 o
-1 5 6 11652.96 11893.00 90.54 o
2 5 6 8312.80 8262.47 70.84 o
5 5 6 8386.08 8185.70 72.63 o
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-6 6 6 2828.35 2900.72 25.26 o
-3 6 6 18139.10 18391.24 153.83 o
0 6 6 10604.33 10678.97 108.26 o
3 6 6 9363.32 9255.36 81.02 o
6 6 6 4695.73 4753.46 52.10 o
-11 7 6 9653.30 9714.05 139.01 o
-8 7 6 1820.76 1896.88 16.07 o
-5 7 6 18145.20 18491.74 139.75 o
-2 7 6 1586.70 1675.77 14.61 o
1 7 6 3702.23 3731.66 30.40 o
4 7 6 8072.29 7994.71 86.30 o
-13 8 6 1961.68 1923.41 25.49 o
-10 8 6 5358.21 5339.17 48.71 o
-7 8 6 11091.28 10757.45 100.65 o
-4 8 6 13054.16 13059.65 89.04 o
-1 8 6 2362.49 2517.02 21.69 o
2 8 6 7943.22 7891.99 70.57 o
5 8 6 421.16 429.14 18.74 o
-12 9 6 4581.69 4461.19 49.01 o
-9 9 6 1622.64 1609.84 20.88 o
-6 9 6 9497.59 8975.26 97.14 o
-3 9 6 4698.71 4769.30 34.84 o
0 9 6 9878.77 10032.02 76.29 o
3 9 6 2479.99 2490.13 27.19 o
-11 10 6 3141.51 3084.09 48.81 o
-8 10 6 5210.20 4968.60 46.25 o
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-2 10 6 2405.65 2430.69 24.13 o
1 10 6 5310.93 5321.34 57.47 o
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-7 11 6 2712.65 2541.76 26.46 o
-4 11 6 2358.04 2398.59 21.42 o
-1 11 6 6129.31 6136.75 54.42 o
-9 12 6 2467.11 2510.86 30.85 o
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-3 12 6 3873.71 3802.17 36.16 o
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-1 1 7 19794.75 20745.70 222.59 o
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-1 4 7 13259.98 13355.31 112.35 o
2 4 7 5882.56 5747.95 41.23 o
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-6 5 7 3391.28 3255.12 28.17 o
-3 5 7 1528.50 1416.29 13.69 o
0 5 7 3627.26 3612.86 29.54 o
3 5 7 10845.13 11047.46 114.90 o
-11 6 7 1686.56 1678.73 22.58 o
-8 6 7 9044.09 8918.11 69.87 o
-5 6 7 1594.20 1507.31 13.18 o
-2 6 7 3009.57 2882.29 24.41 o
1 6 7 4995.95 5081.34 40.55 o
4 6 7 245.03 240.92 8.59 o
-10 7 7 1791.30 1760.66 20.11 o
-7 7 7 6498.95 6223.62 57.16 o
-4 7 7 2874.83 2879.01 24.80 o
-1 7 7 7188.98 7020.99 49.28 o
2 7 7 1413.44 1419.39 20.25 o
5 7 7 637.14 647.85 12.59 o
-12 8 7 740.46 773.01 13.73 o
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3 8 7 876.18 872.07 15.40 o
-11 9 7 1611.16 1566.02 17.85 o
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-5 9 7 1943.09 2134.06 18.90 o
-2 9 7 10564.91 10423.91 72.30 o
1 9 7 991.12 1026.28 13.96 o
-10 10 7 2001.67 1932.99 24.88 o
-7 10 7 1735.67 2008.37 21.82 o
-4 10 7 4448.15 4447.77 35.98 o
-1 10 7 1055.07 1086.68 20.27 o
2 10 7 2234.61 2263.40 29.17 o
-9 11 7 4287.72 4173.29 46.42 o
-6 11 7 3091.07 3261.24 32.48 o
-3 11 7 2262.59 2266.20 23.29 o
0 11 7 913.88 905.16 15.52 o
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-5 12 7 2597.31 2510.25 27.19 o
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