#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:11:19 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180828 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015983.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_2015983_Fobs
loop_
_publ_author_name
'Xiong, Li-Qin'
'Qi, Chuan-Min'
_publ_section_title
;
 A novel two-dimensional layered framework built of strontium(II) with
 4-nitrobenzene-1,3-dicarboxylic acid
;
_journal_coeditor_code           GA3050
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m246
_journal_page_last               m248
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.0883
_cell_length_b                   26.4049
_cell_length_c                   6.8010
_exptl_crystal_F_000             1232.00
_reflns_d_resolution_high        0.8409
_cod_data_source_file            ga3050Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 61020A in Pccn'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            454.59
_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 5425.38 6456.09 232.59 o
4 0 0 63762.42 69627.78 3857.53 o
6 0 0 8645.52 8140.54 186.69 o
8 0 0 1411.93 1543.17 80.41 o
10 0 0 20966.27 19763.30 730.30 o
12 0 0 3921.47 4402.95 299.60 o
1 1 0 1302.99 1772.15 71.91 o
3 1 0 5951.24 5917.45 111.87 o
5 1 0 32705.13 36617.99 574.07 o
7 1 0 284.07 262.73 34.25 o
9 1 0 183.40 190.72 41.75 o
11 1 0 3169.38 2892.84 168.85 o
13 1 0 97.97 119.75 143.96 o
0 2 0 40249.56 37716.24 1277.38 o
2 2 0 38930.62 36999.32 1095.84 o
4 2 0 9500.89 10379.99 268.40 o
6 2 0 27250.30 29280.97 456.72 o
8 2 0 76.73 97.55 36.52 o
10 2 0 6067.31 6214.77 179.28 o
12 2 0 2030.90 2252.41 164.56 o
1 3 0 35477.11 36181.38 1211.74 o
3 3 0 9402.11 10785.77 192.20 o
5 3 0 53949.67 59923.65 1024.72 o
7 3 0 6724.92 7144.23 133.32 o
9 3 0 2549.98 2492.87 96.00 o
11 3 0 8011.83 7870.78 264.70 o
13 3 0 2708.97 2952.51 195.67 o
0 4 0 20428.81 18792.97 636.63 o
2 4 0 4380.37 3927.30 517.79 o
4 4 0 17827.68 20867.26 364.08 o
6 4 0 792.89 738.94 41.75 o
8 4 0 3142.02 3282.40 87.05 o
10 4 0 181.90 156.08 81.73 o
12 4 0 137.52 91.73 127.69 o
1 5 0 17116.89 19052.77 543.59 o
3 5 0 8104.29 9075.14 344.54 o
5 5 0 25943.51 26410.55 458.95 o
7 5 0 5858.02 5679.87 112.60 o
9 5 0 132.64 126.32 59.44 o
11 5 0 4383.71 4648.71 167.84 o
13 5 0 2330.91 2293.77 281.77 o
0 6 0 61950.25 66845.74 1649.26 o
2 6 0 167.33 251.05 25.63 o
4 6 0 27607.13 28827.39 1151.05 o
6 6 0 19566.51 19812.56 353.15 o
8 6 0 346.85 304.60 56.35 o
10 6 0 15952.22 15769.10 309.41 o
12 6 0 7702.78 7363.61 264.80 o
1 7 0 1152.38 1444.44 54.89 o
3 7 0 828.17 934.63 97.29 o
5 7 0 433.40 435.60 32.19 o
7 7 0 339.84 418.43 59.75 o
9 7 0 1531.00 1636.19 87.25 o
11 7 0 108.40 179.29 93.02 o
0 8 0 50138.17 49429.66 1228.56 o
2 8 0 4722.70 4697.92 217.32 o
4 8 0 15548.75 16102.50 732.12 o
6 8 0 22979.17 24059.07 498.11 o
8 8 0 573.96 487.79 66.18 o
10 8 0 13803.07 12844.43 263.60 o
12 8 0 8863.69 8734.90 316.97 o
1 9 0 38587.30 37270.22 658.08 o
3 9 0 26631.67 30058.26 1168.80 o
5 9 0 16007.53 16306.94 847.42 o
7 9 0 9653.59 9960.36 231.88 o
9 9 0 36.83 73.20 64.54 o
11 9 0 8965.97 8343.87 302.58 o
0 10 0 214.49 245.27 41.69 o
2 10 0 497.82 557.94 31.82 o
4 10 0 2696.96 2988.03 80.49 o
6 10 0 3445.86 3495.85 108.37 o
8 10 0 168.29 164.63 57.66 o
10 10 0 1068.70 975.21 107.20 o
12 10 0 1640.60 1442.48 184.70 o
1 11 0 9997.75 9453.89 184.12 o
3 11 0 33.95 -35.61 42.63 o
5 11 0 31457.35 32284.86 937.43 o
7 11 0 28381.39 28693.88 1415.75 o
9 11 0 2500.62 2541.47 199.48 o
11 11 0 8717.03 7909.96 297.47 o
0 12 0 17836.01 19325.96 502.22 o
2 12 0 23378.92 25142.15 685.14 o
4 12 0 8611.38 8656.61 345.00 o
6 12 0 1124.40 1121.76 175.59 o
8 12 0 4460.03 4395.32 491.54 o
10 12 0 236.76 145.34 105.76 o
12 12 0 1901.13 1947.26 197.91 o
1 13 0 2626.00 2565.97 93.25 o
3 13 0 40.34 34.25 28.44 o
5 13 0 2034.03 2178.57 103.67 o
7 13 0 1908.71 2087.12 441.27 o
9 13 0 283.38 353.38 95.63 o
11 13 0 8410.10 7809.59 517.60 o
0 14 0 17615.22 17934.23 473.96 o
2 14 0 14868.65 15343.45 291.16 o
4 14 0 2536.24 2548.63 109.53 o
6 14 0 23693.52 22250.45 3368.54 o
8 14 0 106.49 77.38 138.14 o
10 14 0 3767.69 3684.77 307.14 o
1 15 0 3338.39 3323.97 93.99 o
3 15 0 1183.03 1409.13 83.25 o
5 15 0 55.87 105.50 63.70 o
7 15 0 3700.32 3769.24 289.22 o
9 15 0 681.52 848.14 140.80 o
11 15 0 872.84 839.03 287.16 o
0 16 0 10055.72 10562.35 301.68 o
2 16 0 7964.51 7819.14 194.87 o
4 16 0 1972.93 1990.95 143.61 o
6 16 0 12823.57 12736.67 715.17 o
8 16 0 1745.62 1994.30 125.03 o
10 16 0 2108.04 2298.08 147.37 o
1 17 0 11761.71 12160.89 242.78 o
3 17 0 82.44 110.97 67.40 o
5 17 0 10171.58 9414.29 613.67 o
7 17 0 9115.95 9501.14 760.28 o
9 17 0 1147.74 1227.82 128.40 o
11 17 0 5789.12 5787.82 222.90 o
0 18 0 935.60 1171.63 91.01 o
2 18 0 0.11 11.47 48.98 o
4 18 0 64.16 -14.17 74.99 o
6 18 0 563.01 489.67 95.75 o
8 18 0 3.70 74.91 99.55 o
10 18 0 161.29 180.94 120.46 o
1 19 0 16268.17 17007.37 378.85 o
3 19 0 682.00 811.15 90.25 o
5 19 0 12009.87 11658.85 541.21 o
7 19 0 8902.44 7947.94 665.44 o
9 19 0 1570.78 1309.92 145.81 o
0 20 0 11706.53 12423.55 424.91 o
2 20 0 9421.78 9440.01 247.40 o
4 20 0 5708.87 5830.30 251.92 o
6 20 0 11865.96 12510.88 393.01 o
8 20 0 235.82 96.75 106.80 o
10 20 0 3937.30 3996.90 193.09 o
1 21 0 6774.12 6942.69 167.37 o
3 21 0 151.72 36.19 111.48 o
5 21 0 261.73 263.39 97.76 o
7 21 0 432.53 712.82 155.19 o
9 21 0 21.24 117.72 134.85 o
0 22 0 31015.06 32920.02 855.25 o
2 22 0 254.48 152.35 81.04 o
4 22 0 9125.94 8915.20 515.58 o
6 22 0 7480.46 7756.38 281.51 o
8 22 0 186.46 359.23 115.31 o
1 23 0 124.86 221.99 81.81 o
3 23 0 192.09 153.63 88.41 o
5 23 0 7040.65 6602.22 223.08 o
7 23 0 1365.12 1329.77 195.10 o
0 24 0 2290.15 2394.09 240.43 o
2 24 0 203.66 273.49 90.60 o
4 24 0 1947.74 1857.35 242.32 o
6 24 0 3261.85 3188.10 200.49 o
8 24 0 156.34 191.99 118.67 o
1 25 0 7003.28 7654.92 228.42 o
3 25 0 4.39 -86.24 98.51 o
5 25 0 6235.05 5926.12 273.57 o
7 25 0 3921.24 3943.57 178.71 o
0 26 0 4536.24 4555.00 341.15 o
2 26 0 651.50 690.05 109.74 o
4 26 0 1367.00 1321.80 127.28 o
6 26 0 1408.22 1705.01 171.78 o
1 27 0 3257.37 3218.79 226.43 o
3 27 0 1060.02 948.27 120.56 o
5 27 0 1289.50 1387.13 145.01 o
0 28 0 12421.07 13120.47 624.88 o
2 28 0 871.46 929.09 117.82 o
4 28 0 2950.96 2930.68 165.14 o
1 29 0 617.05 621.17 168.97 o
3 29 0 216.91 170.18 114.24 o
5 29 0 404.38 621.48 135.65 o
0 30 0 9368.80 9193.09 511.03 o
2 30 0 1102.33 1267.21 193.35 o
1 31 0 3033.28 3466.82 360.74 o
1 1 1 2476.71 2357.41 54.17 o
2 1 1 15650.97 15134.80 614.04 o
3 1 1 13392.15 13818.27 489.45 o
4 1 1 12173.42 12663.29 507.16 o
5 1 1 8665.73 9353.85 193.14 o
6 1 1 6951.44 7552.33 102.52 o
7 1 1 600.67 615.23 27.22 o
8 1 1 15505.07 15761.20 329.01 o
9 1 1 3683.59 3758.77 80.86 o
10 1 1 2849.81 2842.89 83.78 o
11 1 1 1.32 -6.21 80.80 o
12 1 1 860.40 955.36 102.51 o
13 1 1 1400.11 1604.67 119.33 o
1 2 1 680.45 698.73 20.20 o
2 2 1 3020.61 3172.53 117.24 o
3 2 1 33271.39 32981.98 1190.56 o
4 2 1 5398.27 5393.61 141.71 o
5 2 1 11326.58 12682.44 345.92 o
6 2 1 749.83 845.89 33.07 o
7 2 1 7596.43 7373.96 110.24 o
8 2 1 3404.05 3363.10 69.98 o
9 2 1 9903.86 9944.92 210.31 o
10 2 1 373.48 358.85 49.50 o
11 2 1 1002.65 919.11 93.30 o
12 2 1 359.61 318.14 94.91 o
13 2 1 2272.14 2233.73 128.54 o
1 3 1 3531.00 3419.01 99.55 o
2 3 1 2090.83 2092.50 84.51 o
3 3 1 725.71 726.31 21.65 o
4 3 1 3605.78 3713.85 94.35 o
5 3 1 1213.49 1316.87 40.53 o
6 3 1 1426.14 1577.78 47.11 o
7 3 1 645.10 643.64 44.29 o
8 3 1 1294.39 1398.17 45.11 o
9 3 1 421.65 605.08 49.76 o
10 3 1 2477.81 2320.31 72.97 o
11 3 1 40.20 -77.82 80.56 o
12 3 1 67.76 149.83 92.69 o
13 3 1 205.94 275.03 102.03 o
1 4 1 31572.93 32370.70 788.27 o
2 4 1 3785.78 3493.39 114.56 o
3 4 1 14739.70 14910.47 494.99 o
4 4 1 4303.05 4509.67 138.73 o
5 4 1 10420.76 10574.55 325.70 o
6 4 1 16.82 16.40 24.10 o
7 4 1 3473.38 3515.98 66.01 o
8 4 1 3529.00 3675.63 133.91 o
9 4 1 19704.03 20014.10 489.94 o
10 4 1 1983.46 1964.23 71.95 o
11 4 1 3.44 -22.20 58.89 o
12 4 1 561.34 592.84 108.13 o
1 5 1 444.55 522.27 16.74 o
2 5 1 2760.56 2875.07 133.56 o
3 5 1 308.48 283.58 16.12 o
4 5 1 6687.61 6492.09 228.26 o
5 5 1 264.02 316.58 30.81 o
6 5 1 345.02 310.29 27.35 o
7 5 1 1367.97 1383.05 43.67 o
8 5 1 6858.23 7175.93 176.92 o
9 5 1 1970.91 2046.57 77.02 o
10 5 1 4467.44 4526.64 126.94 o
11 5 1 170.22 96.44 60.16 o
12 5 1 1830.89 1913.49 114.20 o
1 6 1 5837.88 6209.42 100.67 o
2 6 1 106.85 134.05 12.32 o
3 6 1 14937.59 14110.74 313.18 o
4 6 1 6117.71 6406.37 203.49 o
5 6 1 137.23 174.17 21.85 o
6 6 1 360.60 408.72 28.56 o
7 6 1 5451.11 5607.87 136.74 o
8 6 1 113.75 172.28 40.81 o
9 6 1 5869.20 5970.14 135.68 o
10 6 1 76.33 22.63 56.90 o
11 6 1 266.53 247.42 61.52 o
12 6 1 47.74 152.30 123.35 o
1 7 1 38.08 52.34 11.92 o
2 7 1 33134.85 31440.46 903.59 o
3 7 1 926.02 868.00 23.48 o
4 7 1 40376.21 40826.20 727.94 o
5 7 1 931.93 957.99 36.81 o
6 7 1 351.66 395.10 26.52 o
7 7 1 2200.24 2200.79 63.93 o
8 7 1 23482.71 23485.10 489.51 o
9 7 1 5557.03 5666.53 118.39 o
10 7 1 3117.04 3169.81 96.59 o
11 7 1 215.79 296.22 79.39 o
12 7 1 766.25 844.28 95.60 o
1 8 1 21436.99 21292.57 251.71 o
2 8 1 39.75 94.73 21.23 o
3 8 1 6500.45 6526.01 140.93 o
4 8 1 1931.23 1849.12 58.24 o
5 8 1 4106.97 4026.39 138.95 o
6 8 1 5.91 -21.86 24.48 o
7 8 1 1159.86 1179.85 48.02 o
8 8 1 3128.84 3140.79 106.42 o
9 8 1 233.04 330.37 54.24 o
10 8 1 342.99 537.52 73.84 o
11 8 1 440.83 422.90 74.89 o
12 8 1 109.24 292.58 105.41 o
1 9 1 2091.49 2045.62 42.40 o
2 9 1 58374.97 59073.48 684.94 o
3 9 1 260.60 184.95 18.55 o
4 9 1 20453.35 20556.03 361.47 o
5 9 1 16.36 5.52 22.22 o
6 9 1 6293.35 6208.25 126.52 o
7 9 1 885.06 954.02 45.76 o
8 9 1 1389.46 1305.85 63.35 o
9 9 1 4027.78 3898.41 130.99 o
10 9 1 695.64 824.44 77.08 o
11 9 1 45.82 54.26 81.55 o
12 9 1 785.07 841.88 165.82 o
1 10 1 18103.87 17945.05 216.02 o
2 10 1 7114.80 6860.45 121.38 o
3 10 1 16770.65 15907.63 214.52 o
4 10 1 1887.54 1937.40 42.87 o
5 10 1 403.57 454.12 28.71 o
6 10 1 6.01 -24.79 30.56 o
7 10 1 6089.75 5922.33 109.41 o
8 10 1 4434.93 4476.30 121.12 o
9 10 1 12642.36 12082.32 334.14 o
10 10 1 2457.15 2324.72 116.66 o
11 10 1 15.52 56.43 84.96 o
12 10 1 367.45 300.98 114.70 o
1 11 1 2273.34 2379.30 44.39 o
2 11 1 2746.12 2798.38 83.46 o
3 11 1 20.90 5.21 17.91 o
4 11 1 440.77 527.66 29.30 o
5 11 1 1597.00 1569.28 62.09 o
6 11 1 5.48 -27.18 39.78 o
7 11 1 151.72 108.45 47.21 o
8 11 1 1123.17 1124.83 63.83 o
9 11 1 47.05 18.45 66.62 o
10 11 1 43.12 -58.43 110.53 o
11 11 1 29.32 53.15 90.98 o
12 11 1 9.42 -158.98 105.99 o
1 12 1 10769.19 10860.12 138.42 o
2 12 1 3141.46 3029.28 68.19 o
3 12 1 20417.75 19796.99 240.56 o
4 12 1 2252.70 2215.66 79.33 o
5 12 1 1985.62 1916.36 58.81 o
6 12 1 906.68 883.79 65.06 o
7 12 1 3252.39 3026.12 85.53 o
8 12 1 2981.40 2771.10 103.28 o
9 12 1 7646.52 7007.13 267.96 o
10 12 1 947.07 856.06 105.83 o
11 12 1 5.17 -113.32 94.78 o
12 12 1 172.76 186.61 113.80 o
1 13 1 320.81 366.27 24.41 o
2 13 1 50196.90 50822.79 755.98 o
3 13 1 1135.09 1053.26 35.06 o
4 13 1 5805.97 5881.06 104.80 o
5 13 1 1706.88 1789.69 84.40 o
6 13 1 3766.49 3716.76 90.05 o
7 13 1 297.34 343.36 63.72 o
8 13 1 10715.58 10419.32 392.33 o
9 13 1 1550.90 1506.58 101.98 o
10 13 1 3429.85 3316.59 138.42 o
11 13 1 246.75 189.33 101.13 o
1 14 1 120.63 157.19 24.55 o
2 14 1 788.80 835.88 32.06 o
3 14 1 2878.47 3113.55 70.04 o
4 14 1 35.35 46.68 36.88 o
5 14 1 349.38 383.61 45.37 o
6 14 1 958.59 961.70 86.71 o
7 14 1 67.64 46.10 59.86 o
8 14 1 232.14 335.90 71.29 o
9 14 1 18.01 46.15 75.06 o
10 14 1 10.79 -6.41 89.26 o
11 14 1 61.62 2.64 101.33 o
1 15 1 130.34 141.91 26.55 o
2 15 1 11681.88 11378.49 148.80 o
3 15 1 5921.99 5776.05 149.01 o
4 15 1 8114.20 7729.42 132.84 o
5 15 1 1713.01 1647.84 79.29 o
6 15 1 1496.68 1396.66 75.22 o
7 15 1 594.09 547.34 70.77 o
8 15 1 25577.58 24010.61 789.38 o
9 15 1 488.23 564.64 86.66 o
10 15 1 3502.81 3287.98 166.75 o
11 15 1 69.04 -10.08 103.93 o
1 16 1 1014.75 1076.58 40.92 o
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3 16 1 11691.09 11536.98 179.70 o
4 16 1 1337.66 1514.15 59.76 o
5 16 1 337.31 430.02 50.96 o
6 16 1 286.69 203.32 60.50 o
7 16 1 1160.93 1239.92 94.68 o
8 16 1 1141.18 1251.56 88.95 o
9 16 1 2448.81 2553.82 113.28 o
10 16 1 758.45 773.30 107.35 o
11 16 1 111.71 17.71 96.46 o
1 17 1 2545.80 2428.70 62.97 o
2 17 1 6515.76 6413.21 98.12 o
3 17 1 2455.66 2492.15 72.63 o
4 17 1 48.53 46.26 45.97 o
5 17 1 78.54 55.34 48.76 o
6 17 1 26.78 29.09 62.80 o
7 17 1 125.63 223.20 71.60 o
8 17 1 1122.95 1132.66 88.70 o
9 17 1 10.49 20.40 79.02 o
10 17 1 1488.52 1445.68 118.03 o
1 18 1 6428.89 6246.18 118.82 o
2 18 1 7891.52 7680.82 121.61 o
3 18 1 14139.71 13871.80 213.42 o
4 18 1 2219.25 2252.67 77.80 o
5 18 1 1246.72 1332.62 66.05 o
6 18 1 54.90 -43.52 59.50 o
7 18 1 4925.90 4683.40 134.87 o
8 18 1 2676.05 2609.79 110.18 o
9 18 1 6175.70 6144.63 273.47 o
10 18 1 408.77 339.78 94.94 o
1 19 1 530.92 656.00 46.68 o
2 19 1 4228.35 4384.75 114.22 o
3 19 1 51.18 131.04 45.69 o
4 19 1 453.67 434.57 57.01 o
5 19 1 18.00 -78.74 53.54 o
6 19 1 208.10 113.61 63.68 o
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10 19 1 1549.74 1531.57 110.93 o
1 20 1 392.77 426.78 47.67 o
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3 20 1 4221.29 4299.61 114.24 o
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10 20 1 9.51 62.62 93.35 o
1 21 1 213.51 198.67 46.68 o
2 21 1 17068.61 16760.24 355.57 o
3 21 1 3696.14 3630.09 107.36 o
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5 21 1 115.30 65.82 60.84 o
6 21 1 466.53 481.80 72.63 o
7 21 1 2597.45 2639.80 112.79 o
8 21 1 6233.78 5874.04 160.15 o
9 21 1 934.43 1084.57 107.50 o
1 22 1 1766.70 1833.37 79.21 o
2 22 1 20.66 87.69 68.91 o
3 22 1 1571.75 1735.91 87.66 o
4 22 1 189.70 29.17 65.24 o
5 22 1 97.52 -54.51 64.63 o
6 22 1 133.89 88.76 92.61 o
7 22 1 64.53 35.35 79.34 o
8 22 1 62.65 63.34 88.26 o
9 22 1 857.45 786.81 103.43 o
1 23 1 588.21 720.03 65.59 o
2 23 1 7403.48 7383.97 157.48 o
3 23 1 1811.17 2068.92 89.71 o
4 23 1 3012.97 2987.59 108.98 o
5 23 1 44.09 -26.75 78.65 o
6 23 1 142.57 80.82 72.15 o
7 23 1 1593.20 1549.29 100.39 o
8 23 1 5165.73 5081.89 155.07 o
1 24 1 188.27 206.65 63.95 o
2 24 1 1809.05 1943.84 87.04 o
3 24 1 7823.65 7654.16 165.82 o
4 24 1 684.51 751.17 80.89 o
5 24 1 3190.80 2961.23 125.05 o
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1 25 1 55.48 34.93 64.10 o
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