#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016839.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_2016839_Fobs
loop_
_publ_author_name
'Zhang, Zai-Chao'
_publ_section_title
;
 Poly[hexaaquaocta-\m~3~-hydroxido-tetrakis(\m~3~-methylenedisulfonato)-\m~6~-oxido-hexaytterbium(III)]:
 the first lanthanide sulfonate containing a hexanuclear
 Ln--hydroxide/oxide cluster synthesized <i>via</i> `ligand-controlled
 acidolysis' of lanthanide oxide
;
_journal_coeditor_code           MX3004
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m381
_journal_page_last               m383
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 96.158
_cell_angle_gamma                90.000
_cell_length_a                   8.7633
_cell_length_b                   12.4480
_cell_length_c                   16.2201
_exptl_crystal_F_000             1824.00
_reflns_d_resolution_high        0.8409
_[local]_cod_data_source_file    mx3004Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 1 in P2(1)/n'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            741.86
_shelx_F_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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 33674.14 34269.84 772.84 o
4 0 0 74189.21 71394.06 1603.90 o
6 0 0 25111.01 24100.00 732.04 o
8 0 0 40362.43 40848.32 1826.09 o
10 0 0 963.80 1054.46 246.44 o
2 1 0 51475.10 50461.70 913.94 o
3 1 0 158967.59 136614.86 3189.46 o
4 1 0 11002.64 12087.77 243.49 o
5 1 0 214.68 360.57 37.98 o
6 1 0 68467.24 66175.92 1095.83 o
7 1 0 10643.85 11368.53 279.22 o
8 1 0 16846.84 17143.60 439.48 o
9 1 0 26950.12 28303.43 597.43 o
10 1 0 5113.15 5355.42 222.17 o
0 2 0 17909.83 17295.99 339.17 o
1 2 0 97.42 203.87 16.43 o
2 2 0 15576.25 16555.79 328.62 o
3 2 0 63328.32 61116.22 965.88 o
4 2 0 22790.15 22297.54 393.69 o
5 2 0 21757.22 20933.31 625.41 o
6 2 0 509.22 801.29 68.93 o
7 2 0 1641.76 1755.72 103.96 o
8 2 0 2118.33 2309.79 129.47 o
9 2 0 54687.64 53500.73 978.13 o
10 2 0 1897.22 2241.41 158.54 o
1 3 0 27.89 164.14 48.22 o
2 3 0 2469.29 2912.90 64.08 o
3 3 0 12541.40 12953.12 280.52 o
4 3 0 16489.02 16714.68 280.78 o
5 3 0 19246.73 19871.89 335.46 o
6 3 0 65281.05 66231.20 967.55 o
7 3 0 2692.02 3098.08 266.74 o
8 3 0 10676.44 9994.40 606.32 o
9 3 0 868.40 903.39 102.60 o
10 3 0 3.46 199.39 111.15 o
0 4 0 66838.78 61614.94 1379.33 o
1 4 0 12077.47 12041.18 141.18 o
2 4 0 20453.47 20086.89 236.29 o
3 4 0 0.06 115.73 29.31 o
4 4 0 15371.46 15464.62 219.10 o
5 4 0 2592.89 2919.45 95.91 o
6 4 0 1762.85 1892.02 86.22 o
7 4 0 179.94 298.79 58.76 o
8 4 0 31891.01 32455.25 766.48 o
9 4 0 4266.32 4199.42 485.24 o
1 5 0 57856.24 54178.17 543.04 o
2 5 0 9337.93 9703.35 149.41 o
3 5 0 4002.35 4105.04 82.51 o
4 5 0 270.51 400.29 31.72 o
5 5 0 119501.53 113903.37 1727.86 o
6 5 0 7290.58 7527.05 181.45 o
7 5 0 146579.77 136686.64 2540.16 o
8 5 0 4724.73 4734.00 283.13 o
9 5 0 143.00 98.31 184.28 o
0 6 0 58025.55 57181.11 761.65 o
1 6 0 99108.59 90529.35 925.27 o
2 6 0 17733.10 18501.96 235.67 o
3 6 0 4412.97 4752.29 91.18 o
4 6 0 157605.23 141822.38 1596.83 o
5 6 0 1575.65 1747.47 95.90 o
6 6 0 1868.64 2078.39 110.80 o
7 6 0 1989.75 2365.25 205.09 o
8 6 0 62051.93 59884.75 2178.84 o
9 6 0 1112.29 1290.31 189.90 o
1 7 0 25512.20 26487.65 328.80 o
2 7 0 141502.83 125937.48 1311.00 o
3 7 0 67978.41 64924.59 777.06 o
4 7 0 20295.16 20020.92 291.83 o
5 7 0 20489.15 20804.83 385.27 o
6 7 0 2718.28 2585.50 156.76 o
7 7 0 19661.54 20355.41 521.33 o
8 7 0 147.46 136.68 105.75 o
9 7 0 9472.22 9084.94 739.67 o
0 8 0 77140.41 72770.55 1141.65 o
1 8 0 125578.24 112449.15 1255.31 o
2 8 0 6326.81 6609.96 123.12 o
3 8 0 9829.09 10421.76 187.13 o
4 8 0 461.24 477.32 48.02 o
5 8 0 56325.15 55664.91 977.71 o
6 8 0 1849.78 2115.95 133.66 o
7 8 0 11326.93 11423.71 393.15 o
8 8 0 6.83 79.44 85.06 o
1 9 0 260.15 327.26 47.68 o
2 9 0 14395.26 14869.15 221.96 o
3 9 0 3278.91 3512.17 107.97 o
4 9 0 1838.55 1812.10 95.34 o
5 9 0 44482.40 43525.68 962.38 o
6 9 0 12941.91 13629.97 359.19 o
7 9 0 35543.59 35146.14 820.31 o
8 9 0 355.29 355.47 113.77 o
0 10 0 18303.45 20678.77 864.61 o
1 10 0 1094.81 1150.36 112.65 o
2 10 0 11204.64 11547.85 214.98 o
3 10 0 8779.98 9359.56 284.68 o
4 10 0 2411.13 2680.76 125.99 o
5 10 0 1928.92 2040.78 191.00 o
6 10 0 15.23 0.00 68.46 o
7 10 0 1309.16 1556.38 196.00 o
1 11 0 8678.62 8500.77 239.80 o
2 11 0 6827.63 7130.98 230.90 o
3 11 0 9806.69 10507.65 292.27 o
4 11 0 11149.97 11184.47 307.82 o
5 11 0 177.19 646.04 175.29 o
6 11 0 22939.08 23084.74 542.68 o
0 12 0 13471.27 13733.56 1075.52 o
1 12 0 1238.46 1385.17 121.43 o
2 12 0 1381.04 1532.31 123.25 o
3 12 0 19779.39 20012.36 465.59 o
4 12 0 55507.98 52025.61 951.82 o
5 12 0 6680.37 6387.56 293.28 o
6 12 0 454.45 799.65 139.55 o
1 13 0 7484.59 6862.24 313.43 o
2 13 0 53873.67 51917.02 964.10 o
3 13 0 14.99 119.21 71.76 o
4 13 0 282.69 353.14 111.11 o
0 14 0 25440.11 26349.65 1085.70 o
1 14 0 28859.97 27484.71 793.06 o
2 14 0 17597.89 16512.65 558.70 o
3 14 0 10068.38 9394.57 314.81 o
-9 0 1 258.72 430.05 125.58 o
-7 0 1 16839.56 17607.82 534.05 o
-5 0 1 177.49 425.66 56.28 o
-3 0 1 550357.56 337455.13 28340.04 o
1 0 1 80800.16 71102.26 1662.63 o
3 0 1 49182.13 47898.59 1087.54 o
5 0 1 5525.67 5584.85 193.64 o
7 0 1 2059.55 2269.99 167.41 o
9 0 1 67952.17 66060.15 1652.98 o
-10 1 1 957.16 1315.91 164.21 o
-9 1 1 46893.79 46875.91 873.82 o
-8 1 1 11359.14 11779.56 302.31 o
-7 1 1 11514.69 11816.87 285.40 o
-6 1 1 41502.57 42067.38 643.33 o
-5 1 1 21238.68 23018.90 307.28 o
-4 1 1 97397.36 91253.59 1280.82 o
-3 1 1 47474.57 46270.41 859.24 o
-2 1 1 17018.26 18257.75 358.10 o
0 1 1 247660.77 106589.30 2752.52 o
1 1 1 1131.60 1041.53 43.29 o
2 1 1 21374.68 21417.13 293.97 o
3 1 1 43678.05 42824.50 624.80 o
4 1 1 12561.99 12655.35 221.87 o
5 1 1 58353.36 56888.75 842.57 o
6 1 1 10073.97 10120.41 245.75 o
7 1 1 784.01 1059.26 111.17 o
8 1 1 15150.99 15110.57 488.27 o
9 1 1 24868.81 23988.24 524.73 o
10 1 1 4139.37 4350.01 204.00 o
-10 2 1 7252.54 7581.08 310.50 o
-9 2 1 1323.98 1564.43 121.87 o
-8 2 1 6251.24 7007.54 220.57 o
-7 2 1 21987.27 23120.50 465.87 o
-6 2 1 140347.30 131340.75 1822.36 o
-5 2 1 10117.92 9980.65 172.98 o
-4 2 1 64299.60 60652.03 858.66 o
-3 2 1 11719.48 11534.24 221.47 o
-2 2 1 13315.41 14356.48 373.80 o
-1 2 1 445.36 538.76 53.15 o
0 2 1 520.67 666.49 67.25 o
1 2 1 82156.64 74995.84 1121.60 o
2 2 1 857.67 1116.71 114.82 o
3 2 1 5691.10 5393.99 138.35 o
4 2 1 6676.65 6888.44 207.04 o
5 2 1 15961.03 16075.53 253.49 o
6 2 1 93378.80 87204.11 1414.93 o
7 2 1 3427.07 3542.77 149.62 o
8 2 1 60768.26 59920.04 1051.82 o
9 2 1 28472.12 28594.23 728.19 o
10 2 1 152.23 321.24 84.89 o
-10 3 1 9212.00 9068.90 435.34 o
-9 3 1 35991.30 36164.30 1035.10 o
-8 3 1 6.61 55.46 46.43 o
-7 3 1 4765.47 5045.73 171.06 o
-6 3 1 6856.22 6750.50 188.38 o
-5 3 1 590.94 638.85 38.49 o
-4 3 1 13926.62 15053.45 211.12 o
-3 3 1 18867.41 20703.75 320.78 o
-2 3 1 21469.30 21762.84 511.57 o
-1 3 1 25652.57 27013.45 516.34 o
0 3 1 13334.00 13402.54 245.81 o
1 3 1 50670.90 48946.41 608.24 o
2 3 1 132100.13 117199.41 1773.13 o
3 3 1 55876.13 52939.84 644.40 o
4 3 1 2340.72 2527.51 54.43 o
5 3 1 4445.45 4612.07 121.71 o
6 3 1 21938.53 21738.08 505.86 o
7 3 1 4805.96 4870.05 169.38 o
8 3 1 5442.92 5277.17 226.64 o
9 3 1 7986.51 8205.87 262.20 o
10 3 1 19731.35 19636.93 479.28 o
-10 4 1 2689.91 2711.29 257.13 o
-9 4 1 924.30 901.70 162.28 o
-8 4 1 2157.82 2528.64 210.44 o
-7 4 1 23609.15 23920.58 480.31 o
-6 4 1 46.46 65.97 39.78 o
-5 4 1 5207.91 5512.57 110.38 o
-4 4 1 1361.59 1640.16 58.37 o
-3 4 1 4717.56 5256.64 161.85 o
-2 4 1 27980.32 27477.58 328.29 o
-1 4 1 26044.31 25322.17 274.99 o
0 4 1 18365.60 19064.61 209.35 o
1 4 1 7559.26 7865.74 101.30 o
2 4 1 17553.01 18206.53 229.34 o
3 4 1 25539.10 26956.40 381.01 o
4 4 1 42902.17 43874.84 597.12 o
5 4 1 86382.39 81136.32 1154.06 o
6 4 1 695.78 706.76 59.52 o
7 4 1 1351.72 1464.47 99.61 o
8 4 1 4101.29 3983.13 232.62 o
9 4 1 405.89 549.32 101.86 o
-9 5 1 10187.55 10386.49 465.67 o
-8 5 1 38551.24 38746.60 1084.97 o
-7 5 1 8812.49 8607.65 285.08 o
-6 5 1 818.90 844.47 89.08 o
-5 5 1 366.70 514.37 42.51 o
-4 5 1 34938.15 34836.16 449.26 o
-3 5 1 22144.30 22289.64 300.14 o
-2 5 1 4071.99 3912.58 75.46 o
-1 5 1 1546.04 1601.95 45.00 o
0 5 1 1460.06 1391.57 55.22 o
1 5 1 4029.65 3962.55 80.16 o
2 5 1 101600.52 93428.72 961.30 o
3 5 1 938.01 948.30 41.02 o
4 5 1 128118.08 121015.44 1540.24 o
5 5 1 25945.62 25299.87 419.10 o
6 5 1 0.80 43.62 35.29 o
7 5 1 8644.97 8884.88 295.73 o
8 5 1 24981.61 24852.46 619.00 o
9 5 1 14371.43 13890.59 631.35 o
-9 6 1 3838.17 3568.94 281.03 o
-8 6 1 105.90 152.57 169.56 o
-7 6 1 98694.05 93696.52 1773.21 o
-6 6 1 11540.36 11955.39 750.57 o
-5 6 1 28522.42 28977.30 434.29 o
-4 6 1 69686.48 68298.64 841.48 o
-3 6 1 30826.05 31538.08 461.47 o
-2 6 1 68157.93 65995.61 748.29 o
-1 6 1 29622.56 30120.80 339.01 o
0 6 1 113.20 285.47 38.21 o
1 6 1 120907.73 109979.70 1107.13 o
2 6 1 17517.74 18113.32 217.37 o
3 6 1 29526.54 30020.48 381.24 o
4 6 1 827.49 891.98 45.56 o
5 6 1 43327.32 43595.01 897.44 o
6 6 1 7607.87 7677.77 217.97 o
7 6 1 63336.34 61497.59 1250.50 o
8 6 1 34020.79 32863.43 971.24 o
9 6 1 31.84 138.94 113.04 o
-9 7 1 406.89 451.37 115.32 o
-8 7 1 21786.70 20469.65 787.13 o
-7 7 1 771.70 894.69 105.61 o
-6 7 1 25034.38 25309.01 524.41 o
-5 7 1 26776.77 27615.46 544.90 o
-4 7 1 28114.83 28556.59 387.30 o
-3 7 1 1825.86 1902.67 71.75 o
-2 7 1 5866.55 5779.11 126.34 o
-1 7 1 131526.70 116046.77 1282.12 o
0 7 1 100556.75 93905.79 903.98 o
1 7 1 113293.55 104452.28 1100.09 o
2 7 1 560.94 716.17 34.64 o
3 7 1 3788.81 4016.00 103.12 o
4 7 1 23359.87 23041.41 324.99 o
5 7 1 6150.39 6196.21 264.92 o
6 7 1 45.36 220.17 54.76 o
7 7 1 675.54 840.09 164.65 o
8 7 1 21022.55 20667.11 710.20 o
9 7 1 1626.83 1588.84 217.03 o
-8 8 1 3603.81 3908.53 241.69 o
-7 8 1 1557.80 1457.84 158.96 o
-6 8 1 14231.15 13775.92 370.47 o
-5 8 1 14295.54 14572.47 362.68 o
-4 8 1 34494.86 33917.27 492.73 o
-3 8 1 59136.69 56766.18 700.67 o
-2 8 1 83020.27 77335.23 895.74 o
-1 8 1 71.94 136.56 33.00 o
0 8 1 457.23 600.02 42.12 o
1 8 1 7812.64 7919.82 140.09 o
2 8 1 91350.42 86547.85 935.05 o
3 8 1 1245.09 1528.15 68.34 o
4 8 1 6464.45 6659.82 147.65 o
5 8 1 1090.97 1080.60 82.96 o
6 8 1 1065.41 1206.61 106.74 o
7 8 1 12588.54 13077.77 425.42 o
8 8 1 1092.30 1151.27 288.06 o
-8 9 1 27910.38 26654.24 725.92 o
-7 9 1 0.21 68.47 65.03 o
-6 9 1 15391.81 14906.39 383.35 o
-5 9 1 13253.22 14065.56 358.52 o
-4 9 1 6637.73 6819.11 171.74 o
-3 9 1 225.58 326.23 47.88 o
-2 9 1 29457.88 29468.95 404.71 o
-1 9 1 21312.35 22526.63 424.59 o
0 9 1 957.12 1151.06 98.93 o
1 9 1 12172.81 12697.95 215.69 o
2 9 1 6013.91 6299.20 126.38 o
3 9 1 14198.66 14805.79 254.79 o
4 9 1 17022.61 17970.04 318.04 o
5 9 1 1475.63 1518.12 115.23 o
6 9 1 45276.78 44775.49 843.99 o
7 9 1 8190.01 7544.88 322.28 o
8 9 1 4698.09 4604.41 270.82 o
-7 10 1 1837.75 2023.65 153.30 o
-6 10 1 5415.64 5489.42 226.26 o
-5 10 1 32043.88 32139.86 658.91 o
-4 10 1 32.19 42.41 42.36 o
-3 10 1 18998.08 19691.78 349.98 o
-2 10 1 7181.77 7485.27 200.92 o
-1 10 1 2279.69 2457.17 92.43 o
0 10 1 33735.61 34948.40 527.38 o
1 10 1 1922.09 2164.08 97.30 o
2 10 1 4387.89 4574.62 133.28 o
3 10 1 4937.08 5115.70 183.08 o
4 10 1 29581.62 29312.05 515.25 o
5 10 1 138.58 182.67 66.50 o
6 10 1 17392.70 17233.17 431.70 o
7 10 1 21501.83 21562.18 514.96 o
-6 11 1 2565.13 2969.36 182.04 o
-5 11 1 938.56 968.49 115.02 o
-4 11 1 6968.12 6940.11 233.61 o
-3 11 1 3402.99 3526.74 179.37 o
-2 11 1 1188.12 1050.11 110.90 o
-1 11 1 8230.43 8036.36 253.33 o
0 11 1 30064.16 31035.32 624.13 o
1 11 1 70494.34 68197.66 1058.48 o
2 11 1 2555.28 2829.88 114.43 o
3 11 1 58912.88 57710.92 1005.94 o
4 11 1 253.62 302.88 92.71 o
5 11 1 2627.81 2466.10 182.51 o
6 11 1 759.73 729.29 107.89 o
-6 12 1 18683.44 18940.28 570.36 o
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-4 12 1 7414.34 7451.18 256.59 o
-3 12 1 1633.28 1587.91 128.85 o
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-1 12 1 8509.03 8228.71 269.49 o
0 12 1 18292.92 17803.23 481.98 o
1 12 1 24698.85 23427.34 572.89 o
2 12 1 572.69 645.29 91.50 o
3 12 1 11091.72 11242.28 315.64 o
4 12 1 34806.70 35232.94 835.94 o
5 12 1 9440.78 10188.59 377.26 o
-4 13 1 16147.12 16459.35 426.79 o
-3 13 1 7192.96 7630.83 270.53 o
-2 13 1 49.96 66.49 68.85 o
-1 13 1 21740.82 21764.15 1022.42 o
0 13 1 40.25 150.73 83.45 o
1 13 1 284.88 222.70 97.37 o
2 13 1 12109.95 11790.38 376.82 o
3 13 1 27200.30 27853.30 596.21 o
4 13 1 33894.65 31529.57 793.22 o
-3 14 1 7068.71 7336.49 279.59 o
-2 14 1 49717.57 48383.87 1476.09 o
-1 14 1 8821.09 8158.81 678.97 o
0 14 1 50.87 95.82 107.59 o
1 14 1 692.99 558.32 130.56 o
2 14 1 33381.25 31206.76 871.12 o
3 14 1 364.82 308.26 112.91 o
-10 0 2 2716.92 2943.80 239.87 o
-8 0 2 333.20 322.37 92.09 o
-6 0 2 78931.38 76464.81 1404.65 o
-4 0 2 31423.99 32059.78 616.80 o
-2 0 2 51127.46 51322.76 1138.82 o
0 0 2 137503.42 102582.77 3952.77 o
2 0 2 19389.44 19241.71 381.88 o
4 0 2 3976.61 4014.97 193.78 o
6 0 2 14091.27 13980.09 437.57 o
8 0 2 5568.67 6021.73 292.83 o
10 0 2 6959.65 7091.29 368.94 o
-10 1 2 17219.89 18114.36 449.21 o
-9 1 2 3830.44 4106.72 180.45 o
-8 1 2 1.57 61.10 47.63 o
-7 1 2 9863.11 10561.29 264.28 o
-6 1 2 15974.56 16227.50 245.41 o
-5 1 2 19208.91 19624.51 297.30 o
-4 1 2 97618.26 93273.82 1168.22 o
-3 1 2 81185.80 72922.79 1320.82 o
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-1 1 2 27437.47 27236.42 707.04 o
0 1 2 3782.07 4206.80 137.78 o
1 1 2 58576.75 56102.40 1111.70 o
2 1 2 39889.92 40811.50 505.23 o
3 1 2 6.95 73.39 39.04 o
4 1 2 362.07 370.76 27.88 o
5 1 2 686.50 799.29 46.38 o
6 1 2 11889.62 11799.52 275.65 o
7 1 2 1993.15 2061.85 130.20 o
8 1 2 59115.36 58182.93 1028.25 o
9 1 2 27621.95 25754.52 555.39 o
10 1 2 1823.66 1756.47 141.52 o
-10 2 2 8739.67 8790.12 338.85 o
-9 2 2 48019.71 49000.23 906.63 o
-8 2 2 12786.13 13447.91 456.32 o
-7 2 2 97721.07 95006.49 1547.54 o
-6 2 2 33985.37 34854.81 540.83 o
-5 2 2 505.74 584.15 38.78 o
-4 2 2 23147.22 26145.56 336.32 o
-3 2 2 16067.48 17501.10 276.83 o
-2 2 2 154073.36 123203.29 3280.12 o
-1 2 2 892.99 1156.23 73.28 o
0 2 2 24301.84 23472.71 350.41 o
1 2 2 2953.94 3538.10 74.81 o
2 2 2 43246.86 42855.51 534.97 o
3 2 2 11214.94 10121.78 185.76 o
4 2 2 13570.58 14702.38 235.16 o
5 2 2 159870.84 145074.31 2100.80 o
6 2 2 65038.36 60329.78 1017.83 o
7 2 2 5061.30 4938.16 172.23 o
8 2 2 1821.65 1829.92 118.72 o
9 2 2 11116.12 10878.27 312.32 o
10 2 2 28538.87 29906.42 648.33 o
-10 3 2 1479.39 1755.06 351.66 o
-9 3 2 38592.95 38242.31 2701.34 o
-8 3 2 914.59 1031.38 93.41 o
-7 3 2 346.31 411.80 74.48 o
-6 3 2 2051.61 2286.72 111.37 o
-5 3 2 45621.28 46481.56 572.42 o
-4 3 2 9220.86 9304.30 148.14 o
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-2 3 2 71705.77 68472.29 1083.63 o
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