#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207371.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_2207371_Fobs
loop_
_publ_author_name
'Li, Xin-Hua'
_publ_section_title
;
 Poly[hexaaquatris(\m~3~-3-carboxypyrazole-5-carboxylato)(3-carboxypyrazole-5-carboxylato-\k<i>O</i>)(\m~2~-pyrazole-3,5-dicarboxylato)dicerium(III)]
;
_journal_coeditor_code           WK6065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2329
_journal_page_last               m2331
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 123.909
_cell_angle_gamma                90.000
_cell_length_a                   19.2347
_cell_length_b                   13.2563
_cell_length_c                   16.7559
_exptl_crystal_F_000             2279.48
_reflns_d_resolution_high        0.8379
_[local]_cod_data_source_file    wk6065Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' l040917m in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            597.23
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 69083.47 74188.15 1527.14 o
4 0 0 117040.95 123344.26 2539.57 o
6 0 0 32457.80 33127.30 818.77 o
8 0 0 333.57 275.22 89.06 o
10 0 0 5698.16 6059.69 504.58 o
12 0 0 23079.40 23110.63 712.61 o
14 0 0 48048.14 48302.92 1844.11 o
16 0 0 20955.99 22824.35 1132.96 o
18 0 0 23594.92 24459.63 1255.25 o
1 1 0 5510.38 5988.01 160.86 o
3 1 0 466.82 555.71 65.58 o
5 1 0 131486.81 134022.06 1962.91 o
7 1 0 129891.39 134096.95 1996.97 o
9 1 0 82650.00 86191.94 1355.73 o
11 1 0 34103.87 34704.36 654.63 o
13 1 0 13406.31 14565.32 451.68 o
15 1 0 7727.85 6948.46 404.12 o
17 1 0 98.82 306.89 142.19 o
19 1 0 2047.73 2115.81 283.91 o
0 2 0 141.34 139.63 30.25 o
2 2 0 116669.02 111128.81 1439.40 o
4 2 0 13162.19 12082.88 245.13 o
6 2 0 6151.22 5413.44 214.74 o
8 2 0 3816.69 4315.27 152.21 o
10 2 0 3126.38 3389.59 158.39 o
12 2 0 762.35 892.47 134.34 o
14 2 0 4421.14 4828.47 368.53 o
16 2 0 7975.29 8949.51 467.34 o
18 2 0 2993.07 3569.91 357.46 o
1 3 0 24574.94 28011.84 341.38 o
3 3 0 20341.09 20521.57 368.47 o
5 3 0 27848.08 27686.89 491.11 o
7 3 0 9987.87 10248.58 241.55 o
9 3 0 2501.97 2296.68 156.58 o
11 3 0 5.86 19.03 77.32 o
13 3 0 37.43 -4.47 85.15 o
15 3 0 63.12 189.61 118.83 o
17 3 0 1169.65 1696.71 251.22 o
0 4 0 12494.28 12830.14 287.93 o
2 4 0 28959.20 30647.27 413.97 o
4 4 0 8809.00 9162.52 220.54 o
6 4 0 633.58 856.98 88.25 o
8 4 0 6552.66 6711.64 260.42 o
10 4 0 718.67 842.96 119.33 o
12 4 0 1183.34 1249.24 149.66 o
14 4 0 22.64 90.82 98.80 o
16 4 0 189.35 219.71 157.40 o
18 4 0 4487.86 5625.66 638.54 o
1 5 0 11026.45 11192.89 196.39 o
3 5 0 148.59 143.12 42.90 o
5 5 0 27014.47 27072.32 507.46 o
7 5 0 21416.17 20551.92 433.24 o
9 5 0 46426.64 45281.09 1350.20 o
11 5 0 31521.83 30712.54 731.57 o
13 5 0 40281.70 41007.59 942.09 o
15 5 0 4342.38 4894.40 394.27 o
17 5 0 510.92 727.19 241.00 o
0 6 0 42256.71 42221.38 808.06 o
2 6 0 239501.19 237816.13 2810.30 o
4 6 0 54127.50 54406.39 943.37 o
6 6 0 26715.23 26500.68 521.05 o
8 6 0 10720.26 10324.25 312.97 o
10 6 0 25.36 115.31 71.42 o
12 6 0 13687.25 13885.56 597.58 o
14 6 0 24347.15 24650.77 885.73 o
16 6 0 20373.19 20031.45 811.49 o
1 7 0 369.68 295.08 50.97 o
3 7 0 41194.26 42488.02 593.63 o
5 7 0 37296.66 35610.34 659.06 o
7 7 0 65866.77 65470.25 1106.73 o
9 7 0 54416.95 54537.09 1169.36 o
11 7 0 47562.11 45434.88 3339.99 o
13 7 0 8971.45 8453.96 481.88 o
15 7 0 3497.54 3836.25 375.10 o
17 7 0 35.61 94.62 147.00 o
0 8 0 31811.53 34063.42 717.77 o
2 8 0 6834.75 6078.46 161.70 o
4 8 0 29253.66 29135.44 478.66 o
6 8 0 7914.01 7584.55 335.75 o
8 8 0 4647.11 4391.30 265.02 o
10 8 0 293.79 544.88 138.10 o
12 8 0 5130.34 6099.07 429.39 o
14 8 0 9686.24 9364.33 527.15 o
16 8 0 27705.99 29250.33 1065.29 o
1 9 0 306.51 396.15 64.19 o
3 9 0 2046.94 2197.64 111.52 o
5 9 0 5818.75 6098.71 199.74 o
7 9 0 1942.47 1706.82 191.40 o
9 9 0 6399.49 6820.51 396.48 o
11 9 0 3385.51 3640.91 491.04 o
13 9 0 846.14 924.18 236.86 o
15 9 0 572.59 1059.37 237.38 o
0 10 0 26748.40 27642.49 834.91 o
2 10 0 30.17 89.22 57.51 o
4 10 0 239.34 280.46 101.17 o
6 10 0 1826.18 1743.74 195.07 o
8 10 0 142.80 -24.90 95.32 o
10 10 0 194.74 273.20 122.79 o
12 10 0 212.95 204.18 160.48 o
14 10 0 852.01 1166.16 299.70 o
1 11 0 2924.70 2958.77 194.22 o
3 11 0 6276.21 6482.64 363.01 o
5 11 0 2102.55 2017.18 203.81 o
7 11 0 21757.17 20325.47 815.12 o
9 11 0 3221.21 2741.64 252.86 o
11 11 0 6758.91 6992.22 562.72 o
13 11 0 4409.73 5245.75 445.26 o
0 12 0 5400.57 5877.30 357.45 o
2 12 0 49838.81 49654.18 936.00 o
4 12 0 39758.38 40531.20 1010.74 o
6 12 0 18050.85 16931.59 554.58 o
8 12 0 524.48 616.89 146.70 o
10 12 0 428.07 888.41 199.37 o
12 12 0 4307.69 4953.21 440.83 o
1 13 0 5987.24 6249.56 316.05 o
3 13 0 28357.17 28383.27 933.82 o
5 13 0 21504.01 21915.86 1090.28 o
7 13 0 20556.74 21366.64 1307.63 o
9 13 0 29086.27 27897.34 813.97 o
0 14 0 20709.08 20422.22 1070.50 o
2 14 0 10834.02 12448.53 569.04 o
4 14 0 10062.66 9953.30 825.17 o
6 14 0 4013.16 4256.31 386.90 o
8 14 0 80.31 171.09 131.39 o
1 15 0 103.35 474.48 220.12 o
3 15 0 831.75 1333.14 338.27 o
5 15 0 1134.90 1346.85 248.50 o
-19 1 1 705.14 1052.52 221.54 o
-17 1 1 238.93 365.33 162.93 o
-15 1 1 15.94 15.89 97.06 o
-13 1 1 983.19 936.76 140.73 o
-11 1 1 8626.21 8763.82 253.01 o
-9 1 1 36071.21 38082.83 661.42 o
-7 1 1 20269.13 20353.75 377.89 o
-5 1 1 11329.33 10919.26 239.21 o
-3 1 1 47228.02 48767.08 734.30 o
-1 1 1 15487.43 15611.59 218.19 o
1 1 1 34.94 -7.90 22.97 o
3 1 1 13105.08 13980.97 400.56 o
5 1 1 68504.96 70937.68 1089.42 o
7 1 1 35189.63 34663.02 605.96 o
9 1 1 10879.74 10799.45 281.53 o
11 1 1 10244.51 10633.02 587.80 o
13 1 1 6683.60 6931.96 309.32 o
15 1 1 4725.25 5132.85 365.11 o
17 1 1 306.77 670.17 184.02 o
-18 2 1 13040.62 14287.12 632.00 o
-16 2 1 40675.57 40871.40 1192.07 o
-14 2 1 7171.27 6981.86 306.63 o
-12 2 1 61864.69 63152.19 1257.17 o
-10 2 1 4133.03 4084.86 160.23 o
-8 2 1 2994.29 3269.05 126.61 o
-6 2 1 179.97 201.14 36.88 o
-4 2 1 15906.35 15533.12 290.95 o
-2 2 1 60179.82 64097.75 769.06 o
0 2 1 108424.01 107977.98 1465.17 o
2 2 1 76592.48 76079.23 1130.38 o
4 2 1 26430.13 26790.84 536.60 o
6 2 1 55037.20 56895.75 910.90 o
8 2 1 6681.81 6384.26 203.77 o
10 2 1 1149.75 1422.29 118.22 o
12 2 1 11423.91 12194.12 669.81 o
14 2 1 22026.82 21165.62 603.78 o
16 2 1 24240.20 24654.97 1688.34 o
18 2 1 13686.20 13931.88 929.02 o
-19 3 1 1965.18 2647.30 374.20 o
-17 3 1 992.83 1059.56 258.88 o
-15 3 1 13055.13 13965.90 597.73 o
-13 3 1 24516.77 23215.16 611.24 o
-11 3 1 57516.20 59074.50 1395.24 o
-9 3 1 81400.13 83947.49 1315.79 o
-7 3 1 165417.97 165895.45 2181.77 o
-5 3 1 129540.35 128183.61 1903.51 o
-3 3 1 30423.72 28889.69 423.93 o
-1 3 1 490.33 483.45 37.06 o
1 3 1 21.65 -33.08 22.06 o
3 3 1 13979.98 14559.50 399.13 o
5 3 1 89904.52 92306.81 1633.47 o
7 3 1 126279.32 128493.12 1939.28 o
9 3 1 55426.33 55115.09 933.58 o
11 3 1 72856.08 72796.81 1430.02 o
13 3 1 26482.83 27687.67 790.39 o
15 3 1 16038.99 16925.72 717.62 o
17 3 1 5069.36 5002.17 577.58 o
-18 4 1 26438.26 27943.54 1427.20 o
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-14 4 1 106180.13 107673.04 2183.45 o
-12 4 1 2998.45 3046.44 207.03 o
-10 4 1 4113.04 4158.91 211.78 o
-8 4 1 1640.14 1610.07 85.60 o
-6 4 1 3626.29 3155.63 165.21 o
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-2 4 1 95758.66 95804.08 1072.47 o
0 4 1 173136.28 168697.81 1989.80 o
2 4 1 183894.81 176007.48 2283.55 o
4 4 1 4152.71 3465.36 125.52 o
6 4 1 31309.68 30249.70 933.18 o
8 4 1 3128.91 2632.52 128.37 o
10 4 1 25.36 51.05 61.79 o
12 4 1 19427.27 19859.74 553.93 o
14 4 1 17890.90 17338.37 695.21 o
16 4 1 20738.06 22795.01 1363.05 o
-17 5 1 47.70 139.33 145.11 o
-15 5 1 27.12 78.63 90.66 o
-13 5 1 364.59 576.78 121.83 o
-11 5 1 7245.27 6831.61 327.53 o
-9 5 1 42013.34 41577.36 763.24 o
-7 5 1 24143.54 23369.57 470.18 o
-5 5 1 49480.07 50276.70 732.08 o
-3 5 1 21059.75 20205.75 281.31 o
-1 5 1 8581.61 9076.70 170.88 o
1 5 1 14672.30 14571.18 237.11 o
3 5 1 9666.06 9615.87 199.67 o
5 5 1 16324.87 16248.97 349.90 o
7 5 1 46337.93 47439.39 955.46 o
9 5 1 34010.37 33528.12 628.05 o
11 5 1 21481.92 20774.77 563.29 o
13 5 1 9487.96 8620.52 845.30 o
15 5 1 2341.74 2866.93 330.52 o
17 5 1 159.39 550.60 178.55 o
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-14 6 1 1581.49 1204.67 222.35 o
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-10 6 1 1789.45 1731.86 136.24 o
-8 6 1 27.95 7.28 53.24 o
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-4 6 1 8003.26 8596.39 162.01 o
-2 6 1 2800.76 2888.67 98.72 o
0 6 1 28841.78 29288.97 423.55 o
2 6 1 16080.43 17340.63 284.87 o
4 6 1 20232.13 22519.90 445.72 o
6 6 1 1014.94 1101.10 96.47 o
8 6 1 768.36 764.38 107.59 o
10 6 1 28.11 207.67 140.24 o
12 6 1 2225.08 2833.75 303.86 o
14 6 1 2208.76 1729.57 319.27 o
16 6 1 3837.30 4661.85 418.99 o
-17 7 1 5.76 524.54 178.14 o
-15 7 1 196.06 259.06 196.23 o
-13 7 1 1560.73 1577.21 549.92 o
-11 7 1 426.48 644.85 188.08 o
-9 7 1 58.45 157.74 69.03 o
-7 7 1 5734.48 5514.97 205.86 o
-5 7 1 78.07 58.45 35.88 o
-3 7 1 25.26 120.55 41.51 o
-1 7 1 3507.28 3843.08 119.60 o
1 7 1 9.28 52.57 38.69 o
3 7 1 2370.53 2241.88 94.59 o
5 7 1 3880.57 3840.26 159.51 o
7 7 1 1765.27 2028.77 189.23 o
9 7 1 1102.24 997.49 205.08 o
11 7 1 131.07 170.47 143.57 o
13 7 1 9167.75 7533.68 586.80 o
15 7 1 386.66 431.29 206.39 o
-16 8 1 15642.86 15875.66 721.70 o
-14 8 1 6662.35 6762.29 521.70 o
-12 8 1 15392.67 13884.26 907.76 o
-10 8 1 20391.61 19608.87 724.89 o
-8 8 1 2755.60 2709.47 161.51 o
-6 8 1 9686.30 9521.02 229.53 o
-4 8 1 10149.71 9677.83 262.56 o
-2 8 1 31546.73 31530.64 478.60 o
0 8 1 15695.28 15088.16 280.49 o
2 8 1 16022.21 15336.00 284.01 o
4 8 1 59541.61 62024.09 842.40 o
6 8 1 1294.70 1177.16 160.83 o
8 8 1 6350.01 5672.76 305.95 o
10 8 1 5041.67 5758.35 405.30 o
12 8 1 1155.56 1429.51 255.11 o
14 8 1 12649.26 12772.34 635.69 o
-15 9 1 6863.66 7190.94 1246.22 o
-13 9 1 30901.74 29668.45 1466.90 o
-11 9 1 37836.61 36540.98 921.04 o
-9 9 1 55696.72 55476.31 1215.18 o
-7 9 1 31754.04 29815.99 747.03 o
-5 9 1 34535.93 36097.51 549.07 o
-3 9 1 33041.52 31220.39 809.72 o
-1 9 1 7299.55 7196.48 188.62 o
1 9 1 5023.95 5502.31 163.53 o
3 9 1 16759.55 16818.23 396.88 o
5 9 1 32179.01 32197.51 650.26 o
7 9 1 27615.09 28036.91 962.26 o
9 9 1 78808.90 75401.14 1939.59 o
11 9 1 30151.41 28776.78 998.28 o
13 9 1 24245.45 21895.95 1504.53 o
15 9 1 9620.46 10109.27 609.42 o
-14 10 1 19317.36 19778.06 823.71 o
-12 10 1 8660.02 8336.22 405.59 o
-10 10 1 1647.69 1967.57 220.87 o
-8 10 1 153.39 149.40 104.10 o
-6 10 1 10877.41 10622.83 416.01 o
-4 10 1 18377.20 17492.65 372.25 o
-2 10 1 42730.85 43665.14 650.01 o
0 10 1 49198.63 47728.48 1139.42 o
2 10 1 12339.43 13072.22 315.66 o
4 10 1 46107.24 45669.63 757.64 o
6 10 1 7360.99 7713.21 342.17 o
8 10 1 865.55 1097.54 220.58 o
10 10 1 2.48 126.99 149.00 o
12 10 1 4032.70 4399.22 472.79 o
14 10 1 6079.96 7102.71 1491.17 o
-13 11 1 9488.16 9119.13 560.46 o
-11 11 1 15611.85 15478.58 559.26 o
-9 11 1 14512.81 14146.13 520.57 o
-7 11 1 43428.28 40366.16 963.89 o
-5 11 1 13877.94 14105.85 699.34 o
-3 11 1 3685.00 4284.80 405.70 o
-1 11 1 4793.81 5009.16 196.07 o
1 11 1 1972.49 1704.11 131.84 o
3 11 1 983.20 1180.74 118.62 o
5 11 1 6249.69 6667.77 339.14 o
7 11 1 17677.53 17365.35 568.96 o
9 11 1 23230.40 23885.40 889.04 o
11 11 1 18756.78 16754.54 750.83 o
13 11 1 10527.59 10877.85 711.72 o
-12 12 1 208.88 237.23 130.81 o
-10 12 1 1042.37 996.77 180.44 o
-8 12 1 839.42 1029.81 175.16 o
-6 12 1 3658.40 4236.25 283.14 o
-4 12 1 3161.95 3250.17 240.95 o
-2 12 1 17823.49 17351.38 518.96 o
0 12 1 5494.14 5661.20 221.57 o
2 12 1 41299.60 41786.01 890.57 o
4 12 1 9629.42 9795.12 678.21 o
6 12 1 1911.04 1932.67 222.61 o
8 12 1 1376.61 1637.83 216.80 o
10 12 1 127.96 253.03 160.34 o
-11 13 1 7.99 274.17 120.82 o
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-7 13 1 6.70 192.25 120.92 o
-5 13 1 2452.85 2419.27 297.01 o
-3 13 1 1145.96 1083.23 200.94 o
-1 13 1 476.61 562.63 125.68 o
1 13 1 88.32 257.00 143.41 o
3 13 1 120.61 339.35 123.21 o
5 13 1 245.95 392.16 232.47 o
7 13 1 844.18 961.75 178.65 o
9 13 1 63.99 211.70 226.52 o
-8 14 1 247.52 695.52 195.89 o
-6 14 1 297.82 510.36 177.18 o
-4 14 1 6755.62 6661.08 845.11 o
-2 14 1 5218.54 5707.54 400.98 o
0 14 1 5806.03 6969.49 431.01 o
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4 14 1 3307.20 4048.10 806.16 o
6 14 1 2501.82 3094.21 278.19 o
8 14 1 87.11 393.37 132.03 o
-5 15 1 14679.69 15051.22 1372.27 o
-3 15 1 10557.91 12265.37 850.00 o
-1 15 1 2592.66 3055.34 442.50 o
1 15 1 191.57 396.22 213.35 o
3 15 1 4922.51 5478.54 614.45 o
5 15 1 7595.24 8367.80 531.12 o
-20 0 2 10917.39 11061.67 810.12 o
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-8 0 2 3873.05 3814.19 186.65 o
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-2 0 2 161830.23 167589.73 4800.49 o
0 0 2 200993.00 205954.91 5884.53 o
2 0 2 203462.73 208913.70 4244.89 o
4 0 2 253307.56 262727.63 5348.62 o
6 0 2 189162.91 201179.02 4169.50 o
8 0 2 27024.82 26001.96 982.64 o
10 0 2 1036.25 1242.03 211.09 o
12 0 2 166.78 76.91 125.09 o
14 0 2 22520.50 21146.16 1059.21 o
16 0 2 31908.49 33060.10 1489.29 o
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-13 1 2 550.58 519.56 112.55 o
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-7 1 2 158462.61 159089.34 2076.31 o
-5 1 2 84934.59 87977.68 1161.57 o
-3 1 2 106144.67 110981.50 1432.68 o
-1 1 2 17547.13 18531.22 296.13 o
1 1 2 813.59 907.43 82.09 o
3 1 2 33.31 112.79 44.84 o
5 1 2 4059.48 3730.20 131.24 o
7 1 2 59598.33 63183.38 1024.89 o
9 1 2 25426.77 25991.40 522.93 o
11 1 2 29023.67 29156.74 599.61 o
13 1 2 38104.54 38105.57 1297.77 o
15 1 2 8827.19 8592.96 450.60 o
17 1 2 5279.32 6024.00 425.32 o
-20 2 2 3266.34 3953.09 374.21 o
-18 2 2 1925.36 2626.31 642.67 o
-16 2 2 23344.19 23551.62 804.46 o
-14 2 2 11978.17 12631.29 415.46 o
-12 2 2 989.56 949.34 125.64 o
-10 2 2 26081.36 28027.60 518.99 o
-8 2 2 10148.38 11434.69 225.71 o
-6 2 2 109.31 200.98 48.88 o
-4 2 2 4479.66 4661.93 198.99 o
-2 2 2 13270.49 13551.62 212.15 o
0 2 2 36785.75 37743.55 839.53 o
2 2 2 46730.67 48624.90 1051.61 o
4 2 2 3238.80 3308.95 171.88 o
6 2 2 2501.22 1960.89 105.87 o
8 2 2 9919.09 10391.15 333.63 o
10 2 2 1252.01 1337.91 122.56 o
12 2 2 16.95 -50.62 80.82 o
14 2 2 12518.17 12017.18 502.74 o
16 2 2 4572.73 3771.76 496.30 o
-19 3 2 637.70 1184.65 229.57 o
-17 3 2 5248.50 5927.20 402.16 o
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-13 3 2 4997.58 5220.82 260.69 o
-11 3 2 8.44 84.58 72.42 o
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