#------------------------------------------------------------------------------
#$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $
#$Revision: 717 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104306.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_2104306_Fobs
loop_
_publ_author_name
'Daszkiewicz, Marek'
'Gulay, Lubomir D.'
'Lychmanyuk, Olga S.'
_publ_section_title
;
Ln~3~M~1{-~\d}TX~7~ -- quasi-isostructural compounds:
stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~\d}GeS~7~ (Ln
= La--Nd, Sm, Gd--Er and Y; \d = 0.11--0.50) compounds
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 126
_journal_page_last 133
_journal_volume 65
_journal_year 2009
_space_group_IT_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 10.1930
_cell_length_b 10.1930
_cell_length_c 5.7693
_exptl_crystal_F_000 742.00
_reflns_d_resolution_high 0.8001
_[local]_cod_data_source_file bp5017ndsup5.hkl
_[local]_cod_data_source_block nd
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' Nd3AgGeS7 in P6(3)'
_shelx_refln_list_code 4
_shelx_F_calc_maximum 311.89
_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, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
0 1 -7 2984.42 2855.84 128.10 o
-1 2 -7 1849.99 1769.92 118.84 o
0 2 -7 4701.53 4562.36 135.30 o
-2 3 -7 35.31 81.42 62.33 o
-1 3 -7 351.01 241.03 69.94 o
0 0 -6 13160.67 12366.18 376.21 o
0 1 -6 2001.19 1780.36 86.61 o
-1 2 -6 7633.21 7594.41 112.87 o
0 2 -6 5762.72 5800.81 100.72 o
-2 3 -6 13111.33 12828.28 135.27 o
-1 3 -6 372.47 370.54 62.84 o
0 3 -6 1158.17 1202.96 76.80 o
-3 4 -6 7787.70 7714.23 113.89 o
-2 4 -6 3490.42 3283.51 97.09 o
-1 4 -6 3951.46 3995.45 91.88 o
0 4 -6 1135.72 1166.79 80.89 o
-4 5 -6 3853.68 3954.07 102.43 o
-3 5 -6 705.60 681.72 75.21 o
-2 5 -6 758.58 846.25 84.42 o
-1 5 -6 1752.30 1814.12 90.08 o
0 5 -6 306.18 290.63 67.83 o
-5 6 -6 3616.14 3678.06 124.35 o
-4 6 -6 827.57 783.03 83.07 o
-3 6 -6 8557.66 8961.76 138.58 o
-2 6 -6 1310.77 1150.14 91.99 o
-1 6 -6 16759.24 16935.66 163.70 o
0 6 -6 827.54 836.47 98.92 o
-4 7 -6 5615.17 5436.85 134.43 o
-3 7 -6 1974.85 1987.27 107.68 o
0 1 -5 7215.58 6860.42 74.17 o
-1 2 -5 4455.70 4248.37 66.18 o
0 2 -5 5829.31 5635.06 86.14 o
-2 3 -5 2308.77 2239.54 56.60 o
-1 3 -5 2135.13 2043.63 54.94 o
0 3 -5 4942.94 4868.98 65.25 o
-3 4 -5 814.45 790.18 48.35 o
-2 4 -5 337.50 310.62 41.64 o
-1 4 -5 26957.81 26382.04 165.31 o
0 4 -5 51.69 84.92 36.14 o
-4 5 -5 15832.01 16060.36 160.39 o
-3 5 -5 389.24 325.00 34.13 o
-2 5 -5 10019.09 9776.65 101.60 o
-1 5 -5 555.77 584.85 60.10 o
0 5 -5 1279.57 1233.26 62.74 o
-5 6 -5 4154.19 4157.29 79.10 o
-4 6 -5 195.64 205.10 44.97 o
-3 6 -5 10712.94 10863.63 117.00 o
-2 6 -5 1388.61 1296.92 64.70 o
-1 6 -5 2808.77 2680.61 87.06 o
0 6 -5 3137.41 3085.82 81.45 o
-6 7 -5 22861.41 23345.65 278.54 o
-5 7 -5 687.07 607.87 62.52 o
-4 7 -5 1889.76 1865.82 74.45 o
-3 7 -5 4379.49 4323.60 94.93 o
-2 7 -5 1496.87 1462.39 79.46 o
-1 7 -5 533.64 519.96 75.60 o
0 7 -5 1296.63 1288.60 91.11 o
-7 8 -5 148.97 147.13 63.47 o
-6 8 -5 3118.33 3067.49 99.25 o
-5 8 -5 1191.94 1192.97 86.74 o
-4 8 -5 2678.11 2734.39 96.21 o
-3 8 -5 16221.43 16791.89 241.13 o
-2 8 -5 9692.46 10132.77 138.31 o
-1 8 -5 6851.71 6902.54 145.53 o
-6 9 -5 886.41 814.54 94.82 o
-5 9 -5 4840.95 4872.03 132.52 o
-4 9 -5 2484.48 2553.65 120.63 o
-3 9 -5 101.13 170.84 71.70 o
0 0 -4 83284.24 74545.00 645.87 o
0 1 -4 971.01 907.58 30.13 o
-1 2 -4 9362.15 9299.75 106.47 o
0 2 -4 5221.84 5206.95 67.20 o
-2 3 -4 12991.80 12314.91 87.54 o
-1 3 -4 1095.41 1078.56 34.00 o
0 3 -4 3095.92 3091.73 42.60 o
-3 4 -4 30660.10 29672.19 230.06 o
-2 4 -4 11802.47 11337.02 78.03 o
-1 4 -4 7764.37 7567.55 64.94 o
0 4 -4 5164.68 5124.18 57.28 o
-4 5 -4 6638.62 6559.96 70.04 o
-3 5 -4 1025.85 993.87 42.34 o
-2 5 -4 5286.98 5238.15 58.96 o
-1 5 -4 722.90 644.47 43.20 o
0 5 -4 178.38 163.43 32.61 o
-5 6 -4 920.69 881.66 51.13 o
-4 6 -4 398.19 352.89 37.07 o
-3 6 -4 2385.93 2325.84 59.12 o
-2 6 -4 123.04 127.50 31.24 o
-1 6 -4 24548.96 24722.29 183.20 o
0 6 -4 1341.07 1336.68 52.36 o
-6 7 -4 7299.11 7255.20 86.36 o
-5 7 -4 6990.78 6773.77 117.38 o
-4 7 -4 8335.13 8060.41 90.22 o
-3 7 -4 5523.11 5440.74 83.24 o
-2 7 -4 136.45 168.24 39.54 o
-1 7 -4 1361.14 1418.81 77.03 o
0 7 -4 1949.64 1999.85 74.68 o
-7 8 -4 288.27 309.86 56.20 o
-6 8 -4 450.32 466.40 56.93 o
-5 8 -4 8589.76 8565.09 96.81 o
-4 8 -4 3910.06 4023.79 82.97 o
-3 8 -4 3315.50 3328.40 93.19 o
-2 8 -4 2193.17 2139.69 84.67 o
-1 8 -4 2144.51 2021.24 85.10 o
0 8 -4 13309.87 13724.12 213.76 o
-8 9 -4 1737.12 1710.05 92.23 o
-7 9 -4 4552.20 4623.55 101.49 o
-6 9 -4 1333.62 1233.61 69.67 o
-5 9 -4 5259.66 5247.82 115.32 o
-4 9 -4 701.03 645.69 78.40 o
-3 9 -4 6845.91 6872.22 112.02 o
-2 9 -4 882.04 887.00 88.76 o
-1 9 -4 273.60 273.47 76.65 o
0 9 -4 3457.29 3442.08 116.58 o
-8 10 -4 1168.06 1251.91 107.03 o
-7 10 -4 2858.99 2780.76 111.59 o
-6 10 -4 2767.67 2770.58 114.97 o
-5 10 -4 2822.10 2904.41 119.76 o
-4 10 -4 4537.03 4244.68 124.24 o
-3 10 -4 1909.77 1869.17 116.63 o
-2 10 -4 5392.66 5628.67 148.58 o
0 1 -3 4544.37 4490.81 41.09 o
-1 2 -3 7287.12 7041.04 56.77 o
0 2 -3 27217.37 26591.22 285.26 o
-2 3 -3 7304.27 7096.14 56.48 o
-1 3 -3 2927.93 2851.16 29.48 o
0 3 -3 8147.20 7954.34 48.64 o
-3 4 -3 2576.71 2506.69 34.68 o
-2 4 -3 588.07 564.86 25.14 o
-1 4 -3 30654.56 30368.42 214.32 o
0 4 -3 7979.96 7857.60 76.46 o
-4 5 -3 26032.37 25317.41 292.79 o
-3 5 -3 5841.26 5733.15 59.04 o
-2 5 -3 8096.74 7945.94 73.58 o
-1 5 -3 698.62 708.33 37.98 o
0 5 -3 12444.80 12403.70 142.71 o
-5 6 -3 2625.85 2547.72 48.03 o
-4 6 -3 4257.64 4252.21 56.92 o
-3 6 -3 18416.28 17945.32 136.03 o
-2 6 -3 3906.89 3850.38 53.47 o
-1 6 -3 1378.95 1330.52 42.96 o
0 6 -3 6487.89 6577.36 103.89 o
-6 7 -3 25020.87 25704.50 332.25 o
-5 7 -3 1028.83 1018.06 44.94 o
-4 7 -3 1972.77 1965.41 46.73 o
-3 7 -3 14889.81 14813.58 155.11 o
-2 7 -3 1999.90 1971.44 50.42 o
-1 7 -3 6218.45 6253.17 80.39 o
0 7 -3 9338.87 9633.10 122.93 o
-7 8 -3 262.79 271.89 49.36 o
-6 8 -3 1494.99 1440.31 58.74 o
-5 8 -3 1348.87 1274.95 51.15 o
-4 8 -3 4548.49 4575.58 73.16 o
-3 8 -3 16589.69 16474.88 140.90 o
-2 8 -3 8743.76 8912.00 157.25 o
-1 8 -3 13381.41 13665.51 137.74 o
0 8 -3 616.73 604.55 54.58 o
-8 9 -3 491.56 512.47 66.70 o
-7 9 -3 14859.99 15420.12 219.37 o
-6 9 -3 1964.09 1863.57 68.98 o
-5 9 -3 21434.13 21487.54 238.26 o
-4 9 -3 1504.09 1462.19 64.45 o
-3 9 -3 162.17 158.45 48.97 o
-2 9 -3 1143.56 1180.52 78.49 o
-1 9 -3 4675.48 4606.25 103.52 o
0 9 -3 812.33 798.28 78.17 o
-9 10 -3 632.98 647.52 81.46 o
-8 10 -3 3433.84 3439.02 98.32 o
-7 10 -3 784.07 735.27 67.22 o
-6 10 -3 2349.88 2410.85 85.43 o
-5 10 -3 1582.45 1571.05 75.97 o
-4 10 -3 639.67 668.39 72.55 o
-3 10 -3 593.19 585.50 76.44 o
-2 10 -3 16199.56 16633.73 168.60 o
-1 10 -3 2574.99 2495.55 115.66 o
0 10 -3 10611.66 10856.77 173.90 o
-8 11 -3 1509.53 1574.80 97.38 o
-7 11 -3 287.37 300.55 68.73 o
-6 11 -3 4093.00 4059.25 109.55 o
-5 11 -3 8947.74 8672.05 134.66 o
-4 11 -3 4206.44 4067.59 120.72 o
-3 11 -3 2129.44 2111.31 114.73 o
0 0 -2 95847.93 76978.88 826.71 o
0 1 -2 10071.42 10057.91 77.38 o
-1 2 -2 9524.09 9207.32 76.69 o
0 2 -2 29427.21 27769.31 310.47 o
-2 3 -2 42314.45 40926.27 637.11 o
-1 3 -2 5113.12 5001.39 41.15 o
0 3 -2 597.77 634.38 21.82 o
-3 4 -2 24805.62 24257.50 249.85 o
-2 4 -2 30847.17 30978.35 413.56 o
-1 4 -2 18534.38 18463.95 159.42 o
0 4 -2 7335.86 7354.14 55.58 o
-4 5 -2 1964.60 1982.73 36.88 o
-3 5 -2 3512.05 3440.15 47.40 o
-2 5 -2 5162.47 5171.33 41.25 o
-1 5 -2 729.63 714.19 27.49 o
0 5 -2 1952.53 1898.23 40.74 o
-5 6 -2 13784.14 13757.72 117.88 o
-4 6 -2 3407.08 3342.54 48.62 o
-3 6 -2 9746.17 9543.96 102.52 o
-2 6 -2 4016.16 3987.16 52.97 o
-1 6 -2 42528.50 43165.59 261.67 o
0 6 -2 406.92 425.14 39.72 o
-6 7 -2 6574.80 6596.89 76.09 o
-5 7 -2 24847.84 24918.11 186.33 o
-4 7 -2 13794.31 13618.26 114.96 o
-3 7 -2 8544.22 8526.58 97.68 o
-2 7 -2 493.16 506.16 36.23 o
-1 7 -2 1419.78 1450.63 45.57 o
0 7 -2 3893.06 3882.04 62.70 o
-7 8 -2 1264.48 1287.74 54.56 o
-6 8 -2 1811.10 1798.82 54.51 o
-5 8 -2 5995.72 5960.33 76.49 o
-4 8 -2 1122.60 1050.35 49.92 o
-3 8 -2 5912.09 5850.08 73.79 o
-2 8 -2 1859.95 1850.15 54.66 o
-1 8 -2 75.68 99.20 30.48 o
0 8 -2 15878.85 16063.88 174.28 o
-8 9 -2 7024.78 6873.38 89.78 o
-7 9 -2 3660.38 3681.58 76.44 o
-6 9 -2 850.56 842.95 53.31 o
-5 9 -2 3603.08 3461.13 71.55 o
-4 9 -2 1530.27 1429.24 56.27 o
-3 9 -2 18543.96 18352.77 160.93 o
-2 9 -2 1918.07 1779.19 67.51 o
-1 9 -2 1192.89 1098.74 62.73 o
0 9 -2 5699.18 5564.81 102.29 o
-9 10 -2 1619.28 1561.70 75.76 o
-8 10 -2 6289.65 6447.53 107.63 o
-7 10 -2 5754.58 5918.37 118.87 o
-6 10 -2 2566.26 2495.78 77.90 o
-5 10 -2 1160.09 1065.06 56.77 o
-4 10 -2 10527.64 10236.51 144.28 o
-3 10 -2 5883.28 5849.04 93.72 o
-2 10 -2 4174.88 4088.13 92.36 o
-1 10 -2 2660.56 2664.35 87.98 o
0 10 -2 6095.04 6088.22 105.16 o
-10 11 -2 1278.60 1429.79 100.68 o
-9 11 -2 2568.17 2529.37 103.65 o
-8 11 -2 1621.30 1449.78 82.51 o
-7 11 -2 26316.53 26517.66 353.98 o
-6 11 -2 882.72 861.75 70.91 o
-5 11 -2 4177.50 4135.39 105.95 o
-4 11 -2 3183.18 3220.03 103.75 o
-3 11 -2 2242.87 2042.17 96.02 o
-2 11 -2 422.09 389.04 66.14 o
-1 11 -2 671.74 729.69 98.63 o
-8 12 -2 1202.77 1178.44 99.92 o
-7 12 -2 568.88 586.43 91.77 o
-6 12 -2 1444.79 1353.27 95.67 o
-5 12 -2 900.00 907.45 97.60 o
-4 12 -2 1083.53 954.08 88.19 o
0 1 -1 3724.81 3823.99 32.06 o
-1 2 -1 12097.01 12002.21 128.56 o
0 2 -1 46155.88 44846.68 491.36 o
-2 3 -1 3538.67 3718.11 37.70 o
-1 3 -1 1726.77 1868.32 22.68 o
0 3 -1 14677.12 14765.95 93.71 o
-3 4 -1 1805.86 1754.96 29.81 o
-2 4 -1 1020.39 1071.12 23.26 o
-1 4 -1 35909.53 34768.44 370.02 o
0 4 -1 9724.12 9840.74 65.60 o
-4 5 -1 38567.44 38316.92 449.33 o
-3 5 -1 10619.65 10600.87 92.13 o
-2 5 -1 8519.08 8413.19 88.50 o
-1 5 -1 787.66 802.66 25.29 o
0 5 -1 19052.84 19007.33 150.85 o
-5 6 -1 652.74 652.29 28.81 o
-4 6 -1 3277.74 3353.15 44.84 o
-3 6 -1 25600.72 25752.17 229.80 o
-2 6 -1 11791.11 11749.88 107.76 o
-1 6 -1 526.80 536.80 33.92 o
0 6 -1 8119.57 7865.06 85.37 o
-6 7 -1 24946.71 24711.13 158.94 o
-5 7 -1 1487.64 1455.76 47.11 o
-4 7 -1 13.91 49.50 21.03 o
-3 7 -1 26590.64 26095.03 274.32 o
-2 7 -1 2913.58 2808.07 47.95 o
-1 7 -1 9457.79 9184.82 91.70 o
0 7 -1 13509.23 13402.94 122.08 o
-7 8 -1 351.67 395.21 46.15 o
-6 8 -1 450.14 436.89 41.45 o
-5 8 -1 145.25 178.11 35.44 o
-4 8 -1 6108.82 6033.72 76.93 o
-3 8 -1 15657.07 14901.24 152.85 o
-2 8 -1 6193.01 6040.09 67.03 o
-1 8 -1 16208.72 16246.43 137.48 o
0 8 -1 1315.41 1295.13 52.52 o
-8 9 -1 915.35 908.82 57.24 o
-7 9 -1 24547.86 24827.69 203.41 o
-6 9 -1 2208.28 2136.16 63.66 o
-5 9 -1 26391.90 26127.38 408.23 o
-4 9 -1 243.20 218.68 37.32 o
-3 9 -1 207.57 197.74 44.23 o
-2 9 -1 1235.63 1220.84 53.71 o
-1 9 -1 5122.26 5076.90 74.90 o
0 9 -1 1052.81 984.17 54.89 o
-9 10 -1 324.53 339.95 57.45 o
-8 10 -1 4229.64 4356.73 93.32 o
-7 10 -1 381.38 379.88 53.69 o
-6 10 -1 889.46 880.67 62.80 o
-5 10 -1 2086.92 1948.51 64.82 o
-4 10 -1 1206.00 1147.35 67.91 o
-3 10 -1 424.85 407.20 56.39 o
-2 10 -1 20489.87 20312.42 255.18 o
-1 10 -1 742.82 848.48 71.57 o
0 10 -1 10449.23 10466.26 130.08 o
-10 11 -1 298.66 334.63 83.16 o
-9 11 -1 12553.40 12869.48 168.73 o
-8 11 -1 502.00 579.38 75.58 o
-7 11 -1 354.69 334.50 61.60 o
-6 11 -1 2924.60 2836.32 88.33 o
-5 11 -1 13620.54 13468.07 180.94 o
-4 11 -1 5352.40 5130.84 98.61 o
-3 11 -1 3873.41 3716.42 102.61 o
-2 11 -1 4766.14 4669.36 107.03 o
-1 11 -1 2218.85 2236.06 100.91 o
-9 12 -1 3250.21 3065.18 143.19 o
-8 12 -1 149.49 169.51 68.21 o
-7 12 -1 1078.01 1091.73 96.71 o
-6 12 -1 3465.33 3534.02 108.37 o
-5 12 -1 517.90 479.59 86.00 o
-4 12 -1 6652.04 6535.07 132.31 o
-3 12 -1 218.05 252.55 88.33 o
-2 3 0 34659.23 34598.30 660.22 o
-3 4 0 77045.13 74284.54 1722.07 o
-2 4 0 97277.24 97437.98 1721.30 o
-1 4 0 12123.78 12084.31 66.73 o
0 4 0 7074.13 7215.36 52.04 o
-4 5 0 360.91 395.40 24.49 o
-3 5 0 761.13 768.82 26.85 o
-2 5 0 6787.07 6763.54 90.48 o
-1 5 0 27150.71 26844.76 236.47 o
0 5 0 1.69 84.44 17.02 o
-5 6 0 156.36 198.37 27.23 o
-4 6 0 334.78 360.47 29.88 o
-3 6 0 3167.77 3205.13 44.70 o
-2 6 0 362.13 375.54 28.99 o
-1 6 0 50576.35 50646.29 326.97 o
0 6 0 3978.11 3864.79 51.17 o
-6 7 0 10230.71 10213.88 114.10 o
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-4 7 0 17809.50 18001.72 141.54 o
-3 7 0 7438.65 7268.53 94.92 o
-2 7 0 14744.02 14354.83 119.38 o
-1 7 0 2441.18 2406.58 47.97 o
0 7 0 1745.74 1785.45 49.59 o
-7 8 0 4946.45 5052.40 68.00 o
-6 8 0 114.72 148.63 30.41 o
-5 8 0 16785.47 16782.02 122.44 o
-4 8 0 294.06 345.31 42.56 o
-3 8 0 3872.09 3745.31 60.96 o
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0 8 0 24468.36 24775.83 290.70 o
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-7 9 0 5590.25 5642.83 92.90 o
-6 9 0 1699.17 1665.20 58.23 o
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-4 9 0 1394.49 1367.58 56.81 o
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-2 9 0 1259.56 1259.00 53.48 o
-1 9 0 158.11 170.64 39.78 o
0 9 0 22021.24 22407.59 190.12 o
-9 10 0 1980.97 1991.49 101.65 o
-8 10 0 956.38 959.36 88.43 o
-7 10 0 5487.45 5468.98 103.98 o
-6 10 0 5309.06 5196.21 135.47 o
-5 10 0 144.12 124.69 46.92 o
-4 10 0 8552.44 8005.29 108.07 o
-3 10 0 3924.98 3726.41 76.65 o
-2 10 0 337.31 295.38 50.20 o
-1 10 0 3262.45 3031.90 86.80 o
0 10 0 1247.71 1208.48 89.65 o
-10 11 0 4933.34 4953.39 136.35 o
-9 11 0 3553.46 3356.87 124.88 o
-8 11 0 615.86 529.78 75.79 o
-7 11 0 42878.78 44225.59 680.18 o
-6 11 0 347.14 311.00 76.15 o
-5 11 0 5069.15 5070.88 102.96 o
-4 11 0 3068.09 3062.74 103.29 o
-3 11 0 3496.60 3249.92 105.81 o
-2 11 0 2415.61 2339.25 109.79 o
-1 11 0 1961.75 1955.24 110.31 o
0 11 0 60.11 129.29 78.87 o
-9 12 0 346.30 307.06 89.99 o
-8 12 0 359.06 287.21 84.59 o
-7 12 0 885.52 842.51 94.79 o
-6 12 0 77.76 83.57 47.10 o
-5 12 0 76.95 89.39 62.75 o
-4 12 0 1700.00 1605.51 124.55 o
-3 12 0 8752.93 8681.79 180.34 o
0 1 1 3643.35 3760.22 53.43 o
-1 2 1 12551.57 12828.63 192.88 o
0 2 1 45690.07 49447.18 553.94 o
-2 3 1 3013.71 3200.67 43.51 o
-1 3 1 1589.08 1811.88 46.85 o
0 3 1 15317.60 16221.13 149.52 o
-3 4 1 1641.33 1592.27 49.29 o
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