#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201141.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_2201141_Fobs
loop_
_publ_author_name
'Clegg, William'
'Bourhill, Grant'
'Sage, Ian'
_publ_section_title
;
 Hexakis(antipyrine-<i>O</i>)terbium(III) triiodide at 160K:
 confirmation of a centrosymmetric structure for a brilliantly
 triboluminescent complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m159
_journal_page_last               m161
_journal_volume                  58
_journal_year                    2002
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   13.7474
_cell_length_b                   13.7474
_cell_length_c                   31.9658
_exptl_crystal_F_000             2472.00
_reflns_d_resolution_high        0.7360
_[local]_cod_data_source_file    na6149Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' extd2 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            798.24
_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 105864.88 111516.70 729.42 o
0 3 0 637184.94 631450.44 4437.98 o
-2 4 0 100113.09 98014.70 683.69 o
-4 5 0 151619.84 149099.89 1030.79 o
-1 5 0 153844.77 152370.94 992.04 o
-3 6 0 300351.84 301555.66 1947.08 o
0 6 0 202014.33 202430.53 1407.82 o
-5 7 0 186824.03 186999.42 1218.93 o
-2 7 0 185836.16 186586.25 1214.78 o
-7 8 0 126061.49 125232.76 827.34 o
-4 8 0 121868.59 121016.60 799.03 o
-1 8 0 67959.20 66838.41 482.52 o
-6 9 0 93124.96 92693.02 620.94 o
-3 9 0 79037.41 80046.81 573.37 o
0 9 0 74503.74 74651.72 585.85 o
-8 10 0 106895.01 103791.62 832.76 o
-5 10 0 101537.30 101099.16 826.78 o
-2 10 0 58316.93 57712.87 462.99 o
-10 11 0 88957.55 84352.75 665.28 o
-7 11 0 49808.00 46978.33 420.04 o
-4 11 0 61563.20 60020.83 517.26 o
-1 11 0 21981.79 21859.32 210.97 o
-9 12 0 20633.76 20950.29 223.33 o
-6 12 0 24606.76 24473.59 248.56 o
-3 12 0 30700.60 29900.65 297.26 o
0 12 0 16910.01 16801.28 186.34 o
-11 13 0 10747.71 10777.48 152.77 o
-8 13 0 23824.45 23837.23 272.91 o
-5 13 0 40143.54 39271.32 413.51 o
-2 13 0 35196.50 35020.90 347.99 o
-13 14 0 27443.93 26387.63 356.31 o
-10 14 0 26416.93 25164.51 302.98 o
-7 14 0 27571.62 26287.60 401.57 o
-4 14 0 23347.50 23109.78 255.73 o
-1 14 0 10366.16 10449.68 200.52 o
-12 15 0 12561.29 12498.27 197.17 o
-9 15 0 22566.10 22117.37 279.92 o
-6 15 0 22003.04 21318.30 366.31 o
-3 15 0 16492.26 16644.30 236.62 o
0 15 0 9246.06 9356.67 244.53 o
-14 16 0 7906.95 8481.32 203.89 o
-11 16 0 8473.66 8650.76 189.63 o
-8 16 0 12494.79 12502.72 203.37 o
-5 16 0 14884.34 15025.45 257.46 o
-2 16 0 6834.51 7314.38 311.66 o
-13 17 0 12180.93 12570.12 247.87 o
-10 17 0 12866.93 12562.64 272.66 o
-7 17 0 9170.41 9135.67 205.42 o
-4 17 0 6056.33 5994.73 192.99 o
-12 18 0 6695.74 6844.38 385.58 o
-6 18 0 5791.89 6329.89 571.84 o
-1 1 1 51816.50 48752.84 571.89 o
-3 2 1 1803.01 2062.25 48.84 o
0 2 1 232.61 535.25 25.69 o
-5 3 1 4246.58 5356.62 49.99 o
-2 3 1 105920.09 107271.88 700.61 o
1 3 1 113478.08 115452.51 753.19 o
-7 4 1 3249.72 3169.98 44.99 o
-4 4 1 187424.89 194559.19 1668.55 o
-1 4 1 47107.02 51560.18 343.27 o
2 4 1 5017.14 5219.77 53.01 o
-9 5 1 7724.78 7796.51 84.05 o
-6 5 1 1751.79 1868.00 32.87 o
-3 5 1 4003.42 4865.64 88.29 o
0 5 1 1297.02 1148.57 37.52 o
3 5 1 3346.84 3637.99 68.07 o
-11 6 1 2829.68 2860.63 69.32 o
-8 6 1 2569.37 2568.10 47.16 o
-5 6 1 28646.20 29588.67 209.10 o
-2 6 1 28864.92 30442.47 213.50 o
1 6 1 138772.70 144148.80 945.18 o
4 6 1 12407.00 12216.20 129.85 o
-13 7 1 10994.87 10591.13 164.32 o
-10 7 1 14825.46 14821.04 137.27 o
-7 7 1 30595.03 31321.50 228.56 o
-4 7 1 4664.36 4346.59 65.76 o
-1 7 1 491.22 454.96 24.35 o
2 7 1 10206.71 10174.29 95.38 o
5 7 1 2064.68 2117.84 71.49 o
-15 8 1 1291.13 1474.01 83.28 o
-12 8 1 2368.52 2638.10 83.02 o
-9 8 1 12115.64 12819.53 133.69 o
-6 8 1 1904.09 1671.64 37.62 o
-3 8 1 304.80 303.66 22.04 o
0 8 1 6081.05 5783.07 71.95 o
3 8 1 6512.89 6152.47 114.96 o
6 8 1 6366.20 6153.41 131.03 o
-17 9 1 2625.30 2344.93 126.87 o
-14 9 1 7639.04 7640.10 144.96 o
-11 9 1 1763.78 1854.56 59.64 o
-8 9 1 8703.96 8289.58 100.34 o
-5 9 1 28382.79 29305.91 215.98 o
-2 9 1 11578.61 12143.59 115.92 o
1 9 1 14257.89 14346.50 149.80 o
4 9 1 4542.32 4764.66 102.25 o
7 9 1 4369.18 4257.65 127.05 o
-16 10 1 3721.61 4184.90 150.01 o
-13 10 1 8333.96 8468.55 148.40 o
-10 10 1 5058.05 5204.14 86.04 o
-7 10 1 9979.35 9912.58 115.79 o
-4 10 1 13618.08 13521.66 139.33 o
-1 10 1 6474.58 6392.67 92.28 o
2 10 1 2329.45 2239.35 77.12 o
5 10 1 5312.42 5204.96 132.47 o
8 10 1 1164.41 1303.73 242.00 o
-18 11 1 621.50 1041.46 285.30 o
-15 11 1 7277.78 7608.62 248.83 o
-12 11 1 2159.87 2441.83 82.41 o
-9 11 1 14688.80 15039.14 159.00 o
-6 11 1 16052.08 15753.16 174.82 o
-3 11 1 3614.15 3398.64 81.20 o
0 11 1 7110.32 6968.87 106.00 o
3 11 1 4726.79 4701.56 112.23 o
6 11 1 1861.15 2076.98 145.46 o
-17 12 1 5587.64 5753.94 180.19 o
-14 12 1 8794.61 8213.59 198.69 o
-11 12 1 3873.73 3815.80 85.82 o
-8 12 1 2431.48 2447.07 74.44 o
-5 12 1 520.11 650.55 50.05 o
-2 12 1 2631.95 2795.10 81.33 o
1 12 1 145.53 153.26 56.64 o
4 12 1 2037.66 2145.55 121.81 o
-16 13 1 1603.94 1923.21 119.71 o
-13 13 1 1322.03 1400.86 93.17 o
-10 13 1 2359.91 2387.92 83.30 o
-7 13 1 2328.40 2575.53 80.35 o
-4 13 1 6996.20 7089.73 120.75 o
-1 13 1 2977.12 3012.04 94.59 o
2 13 1 12777.91 12067.75 222.35 o
-15 14 1 557.62 763.38 100.69 o
-12 14 1 6798.30 6855.04 142.51 o
-9 14 1 5733.56 5532.35 129.37 o
-6 14 1 5038.50 4882.61 123.09 o
-3 14 1 10695.58 10275.54 156.27 o
0 14 1 1553.23 1727.22 109.36 o
3 14 1 4176.71 4221.04 341.67 o
-14 15 1 8496.67 7949.73 192.45 o
-11 15 1 1847.29 2142.77 110.89 o
-8 15 1 4876.81 5150.19 145.91 o
-5 15 1 6522.59 6233.04 140.08 o
-2 15 1 2527.36 2446.92 118.51 o
1 15 1 1877.95 2152.51 176.02 o
-13 16 1 2672.49 3048.02 123.00 o
-10 16 1 1427.17 1552.19 102.99 o
-7 16 1 4471.26 4556.21 131.84 o
-4 16 1 4343.48 4572.17 156.69 o
-1 16 1 4024.12 3931.82 166.73 o
-12 17 1 6220.77 5893.98 191.96 o
-9 17 1 4505.30 4394.99 187.33 o
-6 17 1 3412.76 3630.24 155.36 o
-3 17 1 2371.52 2321.22 383.77 o
-11 18 1 1713.56 1902.82 252.68 o
-8 18 1 2083.12 2015.53 279.97 o
-5 18 1 1181.20 1193.95 198.37 o
0 1 2 30557.51 29255.75 271.74 o
-2 2 2 74.94 429.68 23.19 o
1 2 2 151494.94 152250.92 987.91 o
-4 3 2 614.94 982.08 40.75 o
-1 3 2 15663.48 16925.71 140.52 o
2 3 2 883.49 931.85 52.80 o
-6 4 2 8676.37 8617.68 87.41 o
-3 4 2 1144.18 1516.63 38.13 o
0 4 2 25843.57 26190.96 192.38 o
3 4 2 1335.47 2166.30 36.93 o
-8 5 2 1842.47 1997.31 62.49 o
-5 5 2 5941.05 5714.36 66.84 o
-2 5 2 924.39 1234.06 25.21 o
1 5 2 16612.89 18075.60 135.56 o
4 5 2 8617.27 9262.86 87.71 o
-10 6 2 1000.63 1163.05 39.18 o
-7 6 2 1470.36 1895.92 41.08 o
-4 6 2 3310.56 2938.46 41.37 o
-1 6 2 839.78 838.07 38.84 o
2 6 2 22590.69 23613.48 177.74 o
5 6 2 6684.91 6457.74 98.29 o
-12 7 2 54.21 65.10 41.71 o
-9 7 2 2122.67 2145.18 48.87 o
-6 7 2 71088.74 74954.02 566.87 o
-3 7 2 7638.55 8045.05 74.22 o
0 7 2 720.77 1189.46 33.37 o
3 7 2 5995.81 6140.76 111.47 o
6 7 2 3118.48 3118.01 97.01 o
-14 8 2 6482.52 6420.89 132.74 o
-11 8 2 54.30 39.34 34.16 o
-8 8 2 19235.87 19865.56 183.26 o
-5 8 2 140.03 219.83 38.64 o
-2 8 2 1262.99 1249.54 36.71 o
1 8 2 3272.81 3320.82 64.88 o
4 8 2 1078.80 1137.11 80.38 o
7 8 2 926.08 974.60 77.55 o
-16 9 2 1438.47 1581.19 108.13 o
-13 9 2 3055.58 3046.81 94.82 o
-10 9 2 212.40 182.21 35.81 o
-7 9 2 610.95 706.42 35.42 o
-4 9 2 4997.54 5188.90 62.78 o
-1 9 2 11353.89 11563.96 121.70 o
2 9 2 10319.19 9873.43 132.57 o
5 9 2 4609.54 4588.86 107.26 o
8 9 2 2698.25 2543.79 154.66 o
-18 10 2 253.89 238.44 233.69 o
-15 10 2 2303.67 2411.96 111.04 o
-12 10 2 546.84 545.28 52.54 o
-9 10 2 5556.65 5798.58 88.70 o
-6 10 2 2281.77 2180.81 53.06 o
-3 10 2 5127.32 5213.56 73.76 o
0 10 2 100.81 167.83 38.21 o
3 10 2 4783.05 4387.96 98.48 o
6 10 2 796.76 1018.50 103.83 o
-17 11 2 1101.11 1383.19 120.07 o
-14 11 2 3168.00 3163.15 105.77 o
-11 11 2 7255.05 7169.74 119.23 o
-8 11 2 4945.28 5208.34 87.07 o
-5 11 2 3960.47 4090.70 76.00 o
-2 11 2 5585.92 5594.03 99.98 o
1 11 2 675.78 680.29 56.31 o
4 11 2 424.79 492.73 69.62 o
7 11 2 84.98 182.68 211.15 o
-16 12 2 3811.60 3798.96 146.81 o
-13 12 2 5976.66 6189.17 132.62 o
-10 12 2 127.21 101.63 46.26 o
-7 12 2 1077.70 951.46 54.23 o
-4 12 2 1773.99 1810.36 66.04 o
-1 12 2 161.20 148.82 49.60 o
2 12 2 2618.24 2433.75 89.04 o
5 12 2 1689.97 1808.06 141.43 o
-15 13 2 686.82 649.01 84.13 o
-12 13 2 622.00 703.24 70.67 o
-9 13 2 682.49 737.82 58.57 o
-6 13 2 539.10 578.25 92.57 o
-3 13 2 1559.49 1506.11 68.50 o
0 13 2 38.54 -60.90 60.90 o
3 13 2 1424.17 1410.79 111.08 o
-17 14 2 230.49 -226.58 226.58 o
-14 14 2 197.76 171.57 100.21 o
-11 14 2 298.47 306.79 67.25 o
-8 14 2 2534.02 2596.42 119.55 o
-5 14 2 3516.03 3410.41 106.10 o
-2 14 2 2772.11 2612.26 97.33 o
1 14 2 3589.35 3523.87 142.05 o
-16 15 2 644.71 708.01 109.61 o
-13 15 2 4825.56 4708.40 134.04 o
-10 15 2 1526.89 1439.59 83.45 o
-7 15 2 431.68 417.80 70.35 o
-4 15 2 4284.00 4376.26 122.58 o
-1 15 2 972.63 975.13 105.09 o
2 15 2 2126.07 2077.30 190.60 o
-15 16 2 1003.61 1247.65 141.29 o
-12 16 2 3871.68 3847.63 127.13 o
-9 16 2 1671.69 1571.43 99.69 o
-6 16 2 2716.45 2716.35 109.69 o
-3 16 2 723.20 851.59 105.37 o
0 16 2 1008.03 806.67 231.32 o
-14 17 2 1413.54 1467.89 172.19 o
-11 17 2 846.36 985.13 110.54 o
-8 17 2 2563.03 2750.24 149.19 o
-5 17 2 1948.55 2120.70 129.13 o
-13 18 2 3363.12 3534.08 323.87 o
-7 18 2 852.54 569.41 259.79 o
0 0 3 57062.80 56586.05 1078.09 o
1 1 3 16386.89 17355.94 119.30 o
-1 2 3 132455.14 135732.00 941.47 o
2 2 3 13521.02 14359.63 104.74 o
-3 3 3 3332.10 3708.18 62.22 o
0 3 3 152632.78 155457.13 1199.93 o
3 3 3 9744.48 9147.45 129.25 o
-5 4 3 108.93 114.96 14.95 o
-2 4 3 31654.40 35560.30 241.08 o
1 4 3 12099.07 13956.03 116.47 o
4 4 3 1685.49 1709.62 42.53 o
-7 5 3 226.53 214.83 20.99 o
-4 5 3 56783.32 61038.09 465.95 o
-1 5 3 34188.41 36671.70 251.73 o
2 5 3 516.41 903.14 76.13 o
5 5 3 10.20 93.23 54.33 o
-9 6 3 17410.35 17660.55 161.56 o
-6 6 3 14760.57 15697.86 130.17 o
-3 6 3 8502.23 8821.58 79.57 o
0 6 3 30181.53 31886.63 253.05 o
3 6 3 2717.59 3324.42 56.23 o
6 6 3 908.45 1102.12 55.41 o
-11 7 3 3091.14 3353.20 70.54 o
-8 7 3 146.50 300.22 26.07 o
-5 7 3 188.86 404.71 29.05 o
-2 7 3 1791.68 2462.96 40.32 o
1 7 3 2594.60 3026.90 51.15 o
4 7 3 2009.61 2185.82 72.75 o
7 7 3 76.88 55.55 58.02 o
-13 8 3 4469.09 4449.31 101.83 o
-10 8 3 312.88 428.09 36.96 o
-7 8 3 5593.80 5922.47 79.50 o
-4 8 3 1059.36 1324.33 38.62 o
-1 8 3 10905.60 11708.91 103.56 o
2 8 3 2491.60 2722.94 88.33 o
5 8 3 18.69 -25.40 46.51 o
8 8 3 455.37 346.04 90.16 o
-15 9 3 1204.10 1138.01 96.20 o
-12 9 3 69.08 121.44 45.97 o
-9 9 3 1770.52 1976.41 59.72 o
-6 9 3 2474.92 2643.28 60.37 o
-3 9 3 2546.96 2704.45 48.90 o
0 9 3 2627.70 2715.97 67.28 o
3 9 3 1069.47 1167.13 59.57 o
6 9 3 783.64 683.10 85.88 o
9 9 3 239.38 326.22 253.86 o
-17 10 3 55.66 23.93 91.16 o
-14 10 3 38.83 -64.55 65.80 o
-11 10 3 4425.75 4520.94 85.08 o
-8 10 3 1392.40 1385.35 50.04 o
-5 10 3 140.55 87.82 29.57 o
-2 10 3 167.19 150.48 38.54 o
1 10 3 58.51 51.85 39.06 o
4 10 3 1455.16 1601.72 76.93 o
7 10 3 945.06 1034.46 108.43 o
-16 11 3 458.10 210.51 85.66 o
-13 11 3 1287.58 1292.05 77.87 o
-10 11 3 2599.79 2861.39 105.92 o
-7 11 3 25.48 29.54 38.76 o
-4 11 3 127.64 136.81 36.91 o
-1 11 3 102.37 47.81 45.71 o
2 11 3 249.55 294.95 56.98 o
5 11 3 210.76 -33.69 84.75 o
-18 12 3 1873.87 2226.69 317.93 o
-15 12 3 635.24 621.56 82.65 o
-12 12 3 3993.97 3774.05 121.14 o
-9 12 3 215.74 205.33 47.96 o
-6 12 3 340.09 371.19 46.78 o
-3 12 3 569.88 662.18 52.77 o
0 12 3 2999.12 3042.16 98.29 o
3 12 3 397.67 359.32 68.48 o
6 12 3 48.20 476.88 231.32 o
-17 13 3 374.92 215.72 103.99 o
-14 13 3 21.36 30.89 77.28 o
-11 13 3 1280.58 1356.90 94.88 o
-8 13 3 1055.86 938.22 59.38 o
-5 13 3 43.77 -28.50 50.63 o
-2 13 3 20.76 -3.24 52.19 o
1 13 3 615.34 806.49 92.04 o
4 13 3 1653.88 1527.51 237.85 o
-16 14 3 22.17 97.59 99.91 o
-13 14 3 2331.12 2231.40 125.51 o
-10 14 3 49.83 -0.06 60.74 o
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-4 14 3 42.01 -58.09 58.09 o
-1 14 3 885.34 927.47 82.17 o
2 14 3 372.40 444.02 100.82 o
-15 15 3 674.39 492.81 102.19 o
-12 15 3 186.43 231.25 74.09 o
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-6 15 3 2019.49 1863.39 91.95 o
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0 15 3 471.11 430.41 103.44 o
-14 16 3 272.96 190.45 95.37 o
-11 16 3 575.60 493.82 81.77 o
-8 16 3 662.64 653.35 91.61 o
-5 16 3 598.66 712.76 86.51 o
-2 16 3 1192.69 1337.24 129.00 o
-13 17 3 1392.19 1566.04 107.96 o
-10 17 3 826.50 771.33 112.32 o
-7 17 3 990.38 996.72 102.35 o
-4 17 3 521.08 476.26 114.71 o
-12 18 3 2557.95 2690.56 291.83 o
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-1 1 4 163647.81 165740.66 1141.40 o
-3 2 4 360216.25 370083.34 2588.19 o
0 2 4 129016.73 124720.50 810.55 o
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-2 3 4 261470.39 264201.97 1821.09 o
1 3 4 311090.25 311654.75 2010.53 o
-7 4 4 68906.50 69993.90 469.83 o
-4 4 4 267767.84 265600.09 1820.64 o
-1 4 4 65609.98 64551.07 524.92 o
2 4 4 111579.55 112534.16 739.70 o
-9 5 4 41557.74 39305.14 347.23 o
-6 5 4 128385.01 131373.83 911.58 o
-3 5 4 114220.34 114188.07 851.67 o
0 5 4 42285.02 40878.46 296.34 o
3 5 4 101974.66 104335.79 693.20 o
-11 6 4 15798.38 15808.35 160.03 o
-8 6 4 45039.39 43811.49 326.47 o
-5 6 4 63039.63 62985.63 485.07 o
-2 6 4 80170.11 80821.50 536.94 o
1 6 4 128279.69 130904.75 860.91 o
4 6 4 43734.89 42979.72 327.41 o
-13 7 4 28845.99 27482.87 310.16 o
-10 7 4 34050.18 33053.71 283.38 o
-7 7 4 146879.14 146145.59 1017.42 o
-4 7 4 104899.32 104932.45 693.96 o
-1 7 4 110275.52 111950.73 740.03 o
2 7 4 80379.23 80056.25 542.12 o
5 7 4 36286.36 35199.74 333.12 o
-15 8 4 11233.21 11529.72 213.01 o
-12 8 4 35450.99 34349.43 331.35 o
-9 8 4 76841.02 78006.23 609.29 o
-6 8 4 64638.89 62100.66 453.84 o
-3 8 4 55166.11 53604.33 368.41 o
0 8 4 61880.03 62461.34 429.35 o
3 8 4 34549.20 33039.76 365.81 o
6 8 4 15607.65 15845.89 216.66 o
-17 9 4 4044.24 3931.70 155.83 o
-14 9 4 17731.03 17714.53 265.14 o
-11 9 4 15642.30 15861.02 165.19 o
-8 9 4 28760.20 27748.15 243.90 o
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