#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217110.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_2217110_Fobs
loop_
_publ_author_name
'Wang, Guo-Wei'
'Wu, Wen-Yuan'
'Zhuang, Ling-Hua'
'Wang, Jin-Tang'
_publ_section_title
;
 Dibromidobis(pyrazine-2-carboxylic acid-\k<i>N</i>^4^)mercury(II)
 dihydrate
;
_journal_coeditor_code           HK2365
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m13
_journal_volume                  64
_journal_year                    2008
_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                 102.544
_cell_angle_gamma                90.000
_cell_length_a                   13.8950
_cell_length_b                   5.7176
_cell_length_c                   21.8753
_exptl_crystal_F_000             1176.00
_reflns_d_resolution_high        0.8385
_[local]_cod_data_source_file    hk2365Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 1 in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            498.24
_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
4 0 0 8185.50 5964.19 255.04 o
6 0 0 248247.42 275034.13 6577.23 o
8 0 0 11853.85 13159.86 1109.74 o
10 0 0 2998.17 4385.54 174.50 o
12 0 0 78940.84 107216.72 2917.72 o
14 0 0 8703.88 10700.89 534.26 o
16 0 0 962.23 513.92 219.19 o
1 1 0 17074.12 16797.24 1734.03 o
3 1 0 25360.71 21326.18 1493.19 o
5 1 0 54111.56 46420.07 2611.23 o
7 1 0 28827.49 26135.01 2126.38 o
9 1 0 7655.53 9177.97 329.47 o
11 1 0 12967.07 15368.07 487.87 o
13 1 0 6517.02 9286.15 483.91 o
15 1 0 3001.02 3011.47 232.64 o
0 2 0 5339.00 4362.11 173.83 o
2 2 0 1698.49 1509.77 163.34 o
4 2 0 5162.26 4354.08 345.64 o
6 2 0 782.76 612.31 209.36 o
8 2 0 5545.59 5997.06 664.11 o
10 2 0 10280.67 11087.19 1013.02 o
12 2 0 184.34 426.94 195.34 o
14 2 0 3039.25 3636.33 470.85 o
1 3 0 30563.17 29602.07 1569.65 o
3 3 0 10.28 17.17 140.60 o
5 3 0 19529.42 16325.19 1481.11 o
7 3 0 15440.31 14397.76 1764.63 o
9 3 0 347.91 175.89 112.48 o
11 3 0 6172.80 7115.02 413.72 o
13 3 0 7688.20 9143.13 335.63 o
0 4 0 1149.45 1302.54 173.54 o
2 4 0 21604.47 21319.63 1390.34 o
4 4 0 21522.09 24714.05 741.73 o
6 4 0 842.86 1590.15 806.41 o
8 4 0 10545.28 13230.44 397.78 o
10 4 0 16541.82 22919.47 2717.27 o
12 4 0 2739.98 4462.95 354.82 o
1 5 0 3223.66 4408.41 1462.10 o
3 5 0 21863.43 22052.47 784.22 o
5 5 0 6383.05 5917.67 399.56 o
7 5 0 7457.85 6867.96 453.14 o
9 5 0 17442.77 21445.64 1174.17 o
11 5 0 2102.96 2762.09 490.03 o
0 6 0 801.69 1574.59 340.94 o
2 6 0 2369.30 2494.75 396.07 o
4 6 0 1481.73 2975.26 394.61 o
6 6 0 123.90 1111.41 444.38 o
-15 1 1 99.66 -10.86 223.20 o
-13 1 1 29399.13 35825.82 2347.33 o
-11 1 1 30224.00 35695.91 1446.02 o
-9 1 1 1254.68 1003.57 189.62 o
-7 1 1 31338.24 32323.14 723.31 o
-5 1 1 43714.34 40970.41 2373.11 o
-3 1 1 14097.81 13649.14 604.15 o
-1 1 1 35634.59 26601.76 2911.03 o
1 1 1 83630.43 67710.26 3975.25 o
3 1 1 236.41 522.12 93.14 o
5 1 1 47401.94 40560.01 3031.37 o
7 1 1 50026.58 47129.75 3014.99 o
9 1 1 115.62 143.71 131.34 o
11 1 1 18324.44 23030.95 1316.78 o
13 1 1 20917.14 24639.99 651.68 o
15 1 1 35.74 110.01 235.36 o
-14 2 1 6582.47 7539.13 323.10 o
-12 2 1 27357.93 30127.66 1592.93 o
-10 2 1 12324.90 11904.49 630.35 o
-8 2 1 21591.80 22024.10 1891.46 o
-6 2 1 77258.77 82793.96 3493.71 o
-4 2 1 21872.84 18905.88 1385.04 o
-2 2 1 27431.06 21153.56 3260.35 o
0 2 1 110472.71 106798.65 2958.60 o
2 2 1 37198.57 32470.09 2094.52 o
4 2 1 38160.72 33016.42 2312.28 o
6 2 1 96593.52 95878.77 3508.45 o
8 2 1 26684.05 28110.90 609.09 o
10 2 1 10697.34 11057.57 2309.92 o
12 2 1 22252.26 22807.47 1796.62 o
14 2 1 7106.22 6426.98 1069.53 o
-13 3 1 2181.95 3863.75 251.16 o
-11 3 1 8435.71 9149.25 643.35 o
-9 3 1 36240.33 41823.89 1959.33 o
-7 3 1 8559.96 10503.54 607.12 o
-5 3 1 16164.42 11979.92 661.24 o
-3 3 1 79042.52 67988.54 1386.04 o
-1 3 1 31519.15 28540.17 1179.22 o
1 3 1 21702.45 21719.36 464.63 o
3 3 1 55953.61 54095.46 1271.01 o
5 3 1 9526.42 7191.06 724.43 o
7 3 1 4849.68 4729.46 538.34 o
9 3 1 28828.86 34908.09 751.76 o
11 3 1 8108.25 8305.67 410.16 o
13 3 1 2755.84 3836.82 510.24 o
-12 4 1 263.63 1025.97 207.93 o
-10 4 1 3807.24 5252.76 288.66 o
-8 4 1 8110.18 10592.44 357.73 o
-6 4 1 4.02 -295.40 295.40 o
-4 4 1 13660.23 9753.03 425.65 o
-2 4 1 12968.07 11319.81 303.51 o
0 4 1 2517.70 2902.63 297.74 o
2 4 1 6621.04 6323.39 516.14 o
4 4 1 10421.51 9794.20 727.08 o
6 4 1 1879.42 1860.01 511.21 o
8 4 1 2512.66 2811.07 270.63 o
10 4 1 5051.44 5224.14 1051.48 o
12 4 1 332.85 655.60 537.21 o
-11 5 1 509.45 1911.82 566.02 o
-9 5 1 1394.10 3208.12 951.59 o
-7 5 1 725.99 928.97 275.76 o
-5 5 1 960.55 1274.08 241.33 o
-3 5 1 1967.06 2567.67 295.11 o
-1 5 1 690.90 891.33 288.29 o
1 5 1 507.16 1119.20 424.40 o
3 5 1 1671.84 2002.56 313.52 o
5 5 1 741.95 1162.17 310.05 o
7 5 1 96.33 655.75 317.73 o
9 5 1 508.38 242.78 316.27 o
-6 6 1 815.91 1533.95 417.14 o
-4 6 1 8347.24 10856.79 663.07 o
-2 6 1 6846.43 6949.54 487.70 o
0 6 1 418.60 673.97 292.81 o
2 6 1 4888.02 4754.67 456.73 o
4 6 1 4695.44 4460.57 414.52 o
6 6 1 174.71 527.11 344.12 o
-16 0 2 4806.99 4164.63 373.30 o
-14 0 2 4429.27 4367.19 382.39 o
-12 0 2 45429.26 53265.08 1532.93 o
-10 0 2 17367.79 22288.74 477.08 o
-8 0 2 23974.41 25421.69 523.96 o
-6 0 2 143418.36 123972.13 3930.86 o
-4 0 2 40881.73 40522.38 1060.90 o
-2 0 2 34389.60 37686.64 975.63 o
0 0 2 168831.50 180547.64 4544.94 o
2 0 2 27108.31 30102.01 2840.80 o
4 0 2 29242.90 28653.00 561.53 o
6 0 2 181074.58 131980.72 2890.67 o
8 0 2 45013.59 45947.12 901.66 o
10 0 2 5567.47 7609.33 389.28 o
12 0 2 41987.08 49684.80 1455.59 o
14 0 2 10392.62 12962.20 580.49 o
-15 1 2 3814.63 4203.95 241.99 o
-13 1 2 20806.30 27125.40 1727.41 o
-11 1 2 24126.95 28376.50 1529.56 o
-9 1 2 15629.50 16156.86 686.00 o
-7 1 2 47819.10 52566.91 2025.27 o
-5 1 2 43439.23 41032.98 1276.37 o
-3 1 2 26838.22 21888.14 2491.64 o
-1 1 2 75961.92 61711.73 3580.66 o
1 1 2 82220.91 64220.27 4185.78 o
3 1 2 32069.92 25670.76 2146.17 o
5 1 2 30584.10 25795.93 1034.86 o
7 1 2 18933.84 18182.37 705.02 o
9 1 2 10449.32 8838.92 1047.56 o
11 1 2 15195.87 20014.60 1788.84 o
13 1 2 10260.61 11490.56 612.53 o
15 1 2 3837.28 4392.85 1223.24 o
-14 2 2 3219.72 4455.15 404.50 o
-12 2 2 7558.47 7317.02 211.68 o
-10 2 2 6298.59 5612.21 729.35 o
-8 2 2 7293.36 6613.11 1528.46 o
-6 2 2 19676.97 20304.69 753.63 o
-4 2 2 24605.80 25626.87 726.35 o
-2 2 2 27295.79 21661.71 4928.16 o
0 2 2 41258.60 32107.17 1264.21 o
2 2 2 15675.92 13318.86 228.81 o
4 2 2 24243.41 20306.57 846.35 o
6 2 2 16553.38 15515.50 1673.15 o
8 2 2 3899.92 4037.26 480.91 o
10 2 2 9866.17 9125.33 416.60 o
12 2 2 2913.71 2884.57 382.66 o
14 2 2 568.38 1052.58 927.55 o
-13 3 2 4554.24 6580.50 304.98 o
-11 3 2 11258.05 14664.61 1378.28 o
-9 3 2 72.35 -51.86 230.41 o
-7 3 2 12059.04 13920.30 1281.01 o
-5 3 2 29993.99 23595.84 2764.23 o
-3 3 2 492.32 609.27 131.92 o
-1 3 2 10271.57 8532.05 224.07 o
1 3 2 25791.93 23840.03 1050.89 o
3 3 2 692.48 590.99 56.97 o
5 3 2 7070.85 6547.32 564.57 o
7 3 2 12722.52 11468.79 1117.47 o
9 3 2 301.65 323.30 85.81 o
11 3 2 3864.47 4327.05 1185.23 o
13 3 2 5156.34 5738.48 298.71 o
-12 4 2 4251.64 6647.66 527.18 o
-10 4 2 10232.58 13665.08 966.16 o
-8 4 2 12624.74 17191.76 484.71 o
-4 4 2 20415.70 16984.48 496.03 o
-2 4 2 19573.25 15981.61 369.52 o
0 4 2 12198.30 13841.99 720.61 o
2 4 2 18458.43 18216.38 552.92 o
4 4 2 21246.36 21718.05 504.58 o
6 4 2 9751.05 9737.93 1036.90 o
8 4 2 9440.26 10629.71 347.04 o
10 4 2 10076.36 12508.18 392.38 o
12 4 2 3054.25 4623.01 832.15 o
-11 5 2 2039.66 3804.16 315.13 o
-9 5 2 12886.17 19841.69 601.11 o
-7 5 2 1224.24 2100.66 466.96 o
-5 5 2 1398.37 972.96 240.08 o
-3 5 2 22536.55 22343.28 799.74 o
-1 5 2 7219.76 7955.67 556.76 o
1 5 2 4721.53 5885.58 318.85 o
3 5 2 21324.37 22460.64 828.31 o
5 5 2 5381.95 4910.63 408.88 o
7 5 2 2905.05 3013.07 375.05 o
9 5 2 12272.27 14818.17 706.68 o
-6 6 2 2508.02 1983.75 364.68 o
-4 6 2 1517.13 2464.53 377.02 o
-2 6 2 1434.65 2519.24 347.23 o
0 6 2 1445.78 1853.48 296.47 o
2 6 2 1283.46 2540.99 450.27 o
4 6 2 1336.18 1995.11 374.48 o
6 6 2 1363.79 587.42 369.51 o
-15 1 3 50.52 -45.02 146.39 o
-13 1 3 16942.29 16131.61 1660.17 o
-11 1 3 23187.41 23962.81 1129.93 o
-9 1 3 466.91 508.44 60.63 o
-7 1 3 65462.92 67838.82 2025.63 o
-5 1 3 121993.36 119660.73 2336.38 o
-3 1 3 1569.98 1636.83 176.49 o
-1 1 3 32814.27 31919.26 2370.90 o
1 1 3 89786.60 91570.45 1351.72 o
3 1 3 2128.42 1948.25 100.78 o
5 1 3 27014.77 24595.94 1927.47 o
7 1 3 65838.55 58744.62 2579.72 o
9 1 3 337.76 621.04 162.64 o
11 1 3 8697.50 10353.31 929.69 o
13 1 3 14085.39 16180.40 945.59 o
15 1 3 26.65 -298.56 298.56 o
-14 2 3 6300.25 7267.63 773.53 o
-12 2 3 38359.28 43507.82 2835.54 o
-10 2 3 22309.26 23839.85 2395.73 o
-8 2 3 11119.53 9524.42 884.07 o
-6 2 3 50442.40 45967.79 3144.69 o
-4 2 3 22882.34 25220.55 579.55 o
-2 2 3 27696.98 21035.38 1001.82 o
0 2 3 134226.39 110863.89 5668.79 o
2 2 3 40777.88 30703.13 1684.00 o
4 2 3 17897.27 15396.85 731.98 o
6 2 3 60559.61 55383.44 2138.20 o
8 2 3 18274.47 19797.94 602.33 o
10 2 3 11589.94 13415.53 982.13 o
12 2 3 31103.22 32097.20 4815.83 o
14 2 3 9141.44 9728.77 2034.67 o
-13 3 3 2640.74 4207.09 389.83 o
-11 3 3 4133.05 4551.21 753.77 o
-9 3 3 36551.06 44255.47 936.76 o
-7 3 3 13909.65 16982.84 600.76 o
-5 3 3 15294.31 13427.85 893.79 o
-3 3 3 72389.78 46591.11 2387.15 o
-1 3 3 14047.21 10600.86 453.45 o
1 3 3 5355.08 4317.28 716.29 o
3 3 3 57991.70 47185.27 3655.90 o
5 3 3 24018.92 20668.55 737.38 o
7 3 3 9945.39 8441.83 816.90 o
9 3 3 23167.97 21162.64 998.38 o
11 3 3 4635.09 5984.63 273.93 o
13 3 3 1238.24 2109.51 303.27 o
-12 4 3 18.82 473.89 199.19 o
-10 4 3 4981.76 5571.79 518.90 o
-8 4 3 8349.30 11218.57 761.64 o
-6 4 3 575.46 149.71 142.95 o
-4 4 3 6103.63 3853.13 146.99 o
-2 4 3 14886.65 13125.59 456.57 o
0 4 3 79.61 174.86 93.75 o
2 4 3 8644.23 9702.83 281.27 o
4 4 3 8109.98 6553.38 220.20 o
6 4 3 2452.51 2192.79 580.64 o
8 4 3 601.57 723.61 147.80 o
10 4 3 4489.43 5248.53 475.25 o
12 4 3 46.97 -357.60 357.60 o
-11 5 3 796.94 2181.40 286.62 o
-9 5 3 905.57 1166.98 960.87 o
-7 5 3 161.75 -125.80 125.80 o
-5 5 3 655.28 687.46 224.79 o
-3 5 3 1491.32 2117.72 249.60 o
-1 5 3 830.57 980.91 152.80 o
1 5 3 654.72 1940.77 294.36 o
3 5 3 1262.75 1527.87 271.19 o
5 5 3 539.70 1704.11 332.30 o
7 5 3 43.16 -226.91 226.91 o
9 5 3 487.45 286.28 290.34 o
-6 6 3 681.76 1172.36 329.84 o
-4 6 3 5328.83 5205.24 444.18 o
-2 6 3 7660.32 8856.04 543.63 o
0 6 3 843.45 2146.95 358.76 o
2 6 3 5616.66 6806.90 475.13 o
4 6 3 5639.11 6117.10 541.20 o
6 6 3 68.70 1010.18 418.90 o
-16 0 4 5837.58 5983.32 496.36 o
-14 0 4 2712.93 2727.80 275.38 o
-12 0 4 72556.37 76787.95 2116.79 o
-10 0 4 17198.58 17044.83 980.62 o
-8 0 4 9621.64 9945.98 267.25 o
-6 0 4 207935.63 188757.22 4815.66 o
-4 0 4 63009.56 56620.21 1471.45 o
-2 0 4 14162.09 16248.71 442.00 o
0 0 4 141374.47 151155.11 3818.04 o
2 0 4 8334.09 10782.10 525.47 o
4 0 4 3894.41 3926.74 265.94 o
6 0 4 103623.15 105573.27 1949.95 o
8 0 4 11144.99 8612.79 368.19 o
10 0 4 2122.79 2589.97 249.37 o
14 0 4 9224.64 9791.79 514.56 o
-15 1 4 3266.14 3514.02 316.14 o
-13 1 4 15594.29 13785.44 556.73 o
-11 1 4 34501.89 36524.22 1104.17 o
-9 1 4 6555.87 7213.99 437.85 o
-7 1 4 36721.23 35745.91 1488.85 o
-5 1 4 104860.64 107963.59 1607.94 o
-3 1 4 9437.20 8391.53 203.31 o
-1 1 4 85842.98 93619.72 2543.48 o
1 1 4 174779.95 183084.30 7576.50 o
3 1 4 6111.51 5457.97 222.15 o
5 1 4 21106.38 21255.83 660.12 o
7 1 4 50378.18 44620.18 1487.97 o
9 1 4 6627.60 6935.63 597.27 o
11 1 4 11348.71 10143.68 1185.19 o
13 1 4 16917.62 19851.23 1751.77 o
15 1 4 2659.28 2833.20 235.73 o
-14 2 4 2867.36 2992.25 436.80 o
-12 2 4 4773.09 5536.81 199.39 o
-10 2 4 3414.00 3225.40 140.92 o
-8 2 4 10021.82 10344.07 579.21 o
-6 2 4 10861.40 10143.26 982.89 o
-4 2 4 1423.78 1357.59 143.28 o
-2 2 4 12098.13 9203.41 495.11 o
0 2 4 11966.38 9870.97 2681.86 o
2 2 4 6682.66 5572.16 127.41 o
4 2 4 29220.17 26619.80 1715.93 o
6 2 4 1983.49 1373.30 128.42 o
8 2 4 1219.87 1250.93 222.96 o
10 2 4 9198.46 9276.92 473.44 o
12 2 4 2338.59 2491.12 276.53 o
14 2 4 213.00 -69.11 552.14 o
-13 3 4 3102.32 3002.43 205.80 o
-11 3 4 6273.06 8313.31 327.60 o
-9 3 4 208.99 275.50 325.55 o
-7 3 4 12428.57 14788.58 544.23 o
-5 3 4 17197.51 20658.86 450.37 o
-3 3 4 1176.53 951.07 91.09 o
-1 3 4 12794.38 8078.05 331.01 o
1 3 4 13832.91 11126.53 371.28 o
3 3 4 107.25 -40.93 146.84 o
5 3 4 2741.81 1256.33 104.60 o
7 3 4 3757.12 3474.60 767.82 o
9 3 4 22.96 -26.74 83.18 o
11 3 4 2172.38 2494.51 444.46 o
13 3 4 2122.37 2121.72 226.95 o
-12 4 4 2812.41 3512.29 617.33 o
-10 4 4 12217.69 17490.23 935.95 o
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-6 4 4 6635.67 8633.90 445.41 o
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-2 4 4 23037.52 21594.16 494.24 o
0 4 4 8554.58 8450.71 439.97 o
2 4 4 21282.25 20262.37 1067.95 o
4 4 4 22884.73 17397.05 2766.93 o
6 4 4 9697.66 7360.30 241.36 o
8 4 4 14783.70 16028.38 3764.00 o
10 4 4 11456.44 11932.71 1278.71 o
12 4 4 2935.75 3766.61 279.27 o
-11 5 4 1587.04 2489.18 317.11 o
-9 5 4 16323.84 24486.16 673.08 o
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-5 5 4 241.73 333.56 192.70 o
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1 5 4 940.34 1347.31 143.27 o
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9 5 4 10018.27 10883.95 627.25 o
-6 6 4 1980.55 1015.00 303.58 o
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0 6 4 1559.13 1115.12 312.74 o
2 6 4 1872.74 2444.57 353.00 o
4 6 4 1590.81 1303.05 301.68 o
6 6 4 1062.48 1436.81 407.75 o
-15 1 5 268.65 149.25 156.84 o
-13 1 5 11332.52 10794.92 720.62 o
-11 1 5 25016.52 24671.10 1407.47 o
-9 1 5 2627.10 3114.63 333.85 o
-7 1 5 21305.98 20807.63 412.87 o
-5 1 5 60973.26 62766.35 1170.07 o
-3 1 5 695.89 1331.06 408.15 o
-1 1 5 104428.26 137208.36 2479.56 o
1 1 5 230127.05 253751.95 3804.00 o
3 1 5 4247.83 4697.62 243.33 o
5 1 5 25508.41 27210.63 721.84 o
7 1 5 50015.06 47393.16 1521.41 o
9 1 5 56.50 181.91 142.62 o
11 1 5 3861.47 4173.08 1710.98 o
13 1 5 11944.52 12473.37 1233.73 o
-14 2 5 6146.73 5428.16 1418.28 o
-12 2 5 32272.59 31769.37 721.83 o
-10 2 5 18666.99 20552.47 1738.79 o
-8 2 5 9717.24 11139.70 443.39 o
-6 2 5 74296.52 74452.88 1132.17 o
-4 2 5 54496.91 47537.75 1611.35 o
-2 2 5 22323.29 19871.73 804.28 o
0 2 5 74383.13 65195.84 1628.30 o
2 2 5 38593.93 37623.74 1371.22 o
4 2 5 19841.78 21562.26 1438.86 o
6 2 5 53645.62 48498.97 2201.57 o
8 2 5 20867.26 20607.34 627.63 o
10 2 5 5694.47 5956.13 507.65 o
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