#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203251.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_2203251_Fobs
loop_
_publ_author_name
'Zhang, Xian-Ming'
'Fang, Rui-Qin'
'Wu, Hai-Shun'
'Ng, Seik Weng'
_publ_section_title
;
 Bis(3,5-dimethylpiperazinium)
 di-\m~5~-hydrogenphosphato-penta-\m~2~-oxo-pentakis[dioxomolybdenum(V)]
 dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m171
_journal_page_last               m173
_journal_volume                  60
_journal_year                    2004
_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                 90.715
_cell_angle_gamma                90.000
_cell_length_a                   10.8677
_cell_length_b                   21.9600
_cell_length_c                   13.7160
_exptl_crystal_F_000             2312.00
_reflns_d_resolution_high        0.7830
_[local]_cod_data_source_file    ya6186Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  2[C6H16N2] [Mo5P2O23H2] 2H2O'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            774.24
_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
2 0 0 7646.39 3836.17 4574.40 o
4 0 0 55837.13 47643.18 4378.27 o
6 0 0 15483.93 15886.51 614.48 o
8 0 0 35394.00 35352.28 1095.47 o
10 0 0 3861.28 4164.72 617.84 o
12 0 0 68179.73 69058.05 2783.30 o
1 1 0 131718.69 131787.50 3719.01 o
3 1 0 9952.83 10598.74 256.57 o
5 1 0 26019.30 14360.33 6638.89 o
7 1 0 13320.50 13107.31 431.60 o
9 1 0 6953.50 6899.95 423.67 o
11 1 0 14434.60 14818.93 845.95 o
13 1 0 1297.01 1285.84 303.34 o
0 2 0 173950.28 163248.44 9169.15 o
2 2 0 62341.39 65253.36 947.72 o
4 2 0 326.57 387.45 73.97 o
6 2 0 703.86 564.05 102.93 o
8 2 0 694.33 450.40 245.39 o
10 2 0 193.08 393.07 152.34 o
12 2 0 9441.46 9121.29 702.39 o
1 3 0 10236.21 10183.50 251.96 o
3 3 0 34161.54 33668.85 613.18 o
5 3 0 153.09 123.98 60.84 o
7 3 0 659.88 608.89 113.56 o
9 3 0 22427.95 22329.47 917.62 o
11 3 0 941.78 1030.88 251.83 o
13 3 0 1.51 94.01 268.77 o
0 4 0 282.28 122.54 66.06 o
2 4 0 67608.98 64682.11 3025.93 o
4 4 0 97794.88 95680.49 1005.18 o
6 4 0 26780.51 26009.77 565.23 o
8 4 0 36281.16 37074.21 947.03 o
10 4 0 14028.94 13849.92 642.34 o
12 4 0 2576.43 2569.63 573.98 o
1 5 0 64579.78 69063.67 953.09 o
3 5 0 5576.75 6136.22 438.05 o
5 5 0 6053.56 5884.80 238.11 o
7 5 0 16037.80 16168.51 468.13 o
9 5 0 732.32 663.30 174.85 o
11 5 0 1880.51 1962.25 347.82 o
13 5 0 3142.75 3373.47 706.90 o
0 6 0 108010.99 116817.70 5629.62 o
2 6 0 10376.50 10832.04 242.78 o
4 6 0 74790.80 77592.79 1679.55 o
6 6 0 18208.46 17937.20 544.27 o
8 6 0 6347.71 6964.77 437.40 o
10 6 0 11080.03 12264.64 955.00 o
12 6 0 3045.41 3120.00 653.82 o
1 7 0 129208.58 140445.17 1387.58 o
3 7 0 1368.03 1326.72 121.55 o
5 7 0 47733.39 47535.01 691.57 o
7 7 0 9614.86 9688.16 457.47 o
9 7 0 1540.67 1498.72 225.76 o
11 7 0 1453.58 1616.48 337.16 o
13 7 0 1427.55 1678.75 553.51 o
0 8 0 37359.53 37307.53 687.53 o
2 8 0 37858.94 39062.67 562.39 o
4 8 0 5179.06 5411.08 316.75 o
6 8 0 130489.29 133601.34 1916.21 o
8 8 0 74.83 163.66 101.31 o
10 8 0 11267.45 10707.78 771.37 o
12 8 0 1223.87 1326.48 374.56 o
1 9 0 11443.12 8320.98 2477.48 o
3 9 0 15916.34 17194.66 434.23 o
5 9 0 51033.79 54195.68 935.84 o
7 9 0 12915.10 10806.38 1011.96 o
9 9 0 3006.10 3116.61 423.51 o
11 9 0 1041.48 1182.39 314.75 o
13 9 0 1642.78 1713.16 572.85 o
0 10 0 8022.24 7587.86 318.54 o
2 10 0 14687.47 16228.31 329.34 o
4 10 0 111904.27 110920.06 1416.49 o
6 10 0 70787.51 66196.59 2877.27 o
8 10 0 56567.26 60881.76 1803.45 o
10 10 0 264.29 313.73 210.15 o
12 10 0 1669.22 1769.16 400.82 o
1 11 0 76.19 40.47 38.52 o
3 11 0 55035.03 57885.53 792.33 o
5 11 0 401.32 354.11 103.71 o
7 11 0 84.63 267.30 182.35 o
9 11 0 24418.06 24078.61 1171.12 o
11 11 0 424.40 682.03 298.07 o
0 12 0 56020.99 58696.60 1064.53 o
2 12 0 429.08 556.45 81.69 o
4 12 0 5749.45 5746.94 286.05 o
6 12 0 30653.05 30275.25 949.28 o
8 12 0 1399.00 1273.12 306.29 o
10 12 0 19.17 108.81 166.78 o
12 12 0 12560.60 12790.42 1009.25 o
1 13 0 7084.15 6965.66 302.41 o
3 13 0 15162.68 15837.64 370.90 o
5 13 0 12592.49 13083.31 621.63 o
7 13 0 10509.80 10451.56 598.92 o
9 13 0 9913.55 10130.21 790.05 o
11 13 0 11508.88 11286.71 907.61 o
0 14 0 123367.91 139747.64 1978.78 o
2 14 0 62801.50 72051.81 908.85 o
4 14 0 3998.46 3760.90 265.53 o
6 14 0 3331.08 3466.37 349.79 o
8 14 0 1082.26 1071.13 323.54 o
10 14 0 14769.99 14957.67 1014.24 o
12 14 0 23584.66 22713.32 1952.70 o
1 15 0 4564.06 4938.03 250.19 o
3 15 0 44353.65 49124.43 852.10 o
5 15 0 6999.42 7609.92 501.59 o
7 15 0 38.06 83.07 140.77 o
9 15 0 27582.94 27254.08 1339.43 o
11 15 0 92.37 19.45 226.28 o
0 16 0 2996.07 2774.33 257.77 o
2 16 0 79681.05 86271.19 1384.57 o
4 16 0 5753.37 6185.12 443.39 o
6 16 0 4703.17 4700.79 428.40 o
8 16 0 331.98 502.44 263.91 o
10 16 0 12936.91 13274.29 998.36 o
1 17 0 3556.47 3557.78 237.34 o
3 17 0 32.60 100.64 100.33 o
5 17 0 2550.36 2454.73 321.17 o
7 17 0 726.59 775.17 242.50 o
9 17 0 529.77 820.45 339.85 o
11 17 0 222.14 241.84 323.85 o
0 18 0 5526.73 5014.05 462.23 o
2 18 0 12357.36 13183.48 624.30 o
4 18 0 5.93 33.53 128.00 o
6 18 0 13955.28 14131.19 754.70 o
8 18 0 3536.80 3816.34 530.38 o
10 18 0 6760.86 6922.56 786.08 o
1 19 0 249.28 355.50 136.03 o
3 19 0 5368.94 4675.15 407.48 o
5 19 0 1497.42 1558.03 273.86 o
7 19 0 101.76 207.33 168.58 o
9 19 0 417.50 516.39 329.32 o
0 20 0 66327.80 72158.88 1955.64 o
2 20 0 4060.59 4434.90 341.44 o
4 20 0 10487.28 11230.36 657.17 o
6 20 0 4.20 102.25 139.20 o
8 20 0 5277.28 5424.00 649.67 o
1 21 0 9813.35 8489.00 1288.18 o
3 21 0 112.18 176.83 138.98 o
5 21 0 4055.55 4251.84 444.06 o
7 21 0 945.25 1148.35 305.21 o
9 21 0 481.24 592.94 375.89 o
0 22 0 2446.40 2527.82 399.65 o
2 22 0 2075.96 2597.95 412.57 o
4 22 0 14439.33 15546.12 808.90 o
6 22 0 8081.90 8051.92 619.36 o
8 22 0 4248.34 4836.49 654.61 o
1 23 0 716.45 1071.23 281.42 o
3 23 0 43683.00 47302.69 1796.78 o
5 23 0 166.95 256.12 254.44 o
7 23 0 133.81 273.05 244.01 o
2 24 0 266.90 621.30 275.94 o
4 24 0 39589.94 41287.12 1763.57 o
6 24 0 13161.93 12742.52 1027.18 o
1 25 0 7986.35 8693.35 1075.99 o
3 25 0 11262.63 11696.79 914.32 o
5 25 0 2476.60 2220.65 467.15 o
2 26 0 640.41 694.70 320.78 o
4 26 0 1786.16 2200.51 452.17 o
3 27 0 6353.71 6746.34 731.35 o
-13 1 1 177.33 341.64 298.46 o
-11 1 1 1262.85 1220.48 274.48 o
-9 1 1 17258.76 15546.99 1933.76 o
-7 1 1 432.39 482.23 103.97 o
-5 1 1 118.90 362.83 81.11 o
-3 1 1 67490.73 39199.17 17606.31 o
-1 1 1 10156.73 11036.09 705.33 o
1 1 1 4132.97 5117.56 155.57 o
3 1 1 113971.70 65065.48 30973.15 o
5 1 1 1145.34 1072.86 115.99 o
7 1 1 15608.44 15670.92 469.16 o
9 1 1 3362.90 3583.81 314.13 o
11 1 1 8127.89 8642.56 663.50 o
13 1 1 141.09 176.73 178.87 o
-12 2 1 5104.25 4742.33 508.70 o
-10 2 1 2268.39 1026.69 940.88 o
-8 2 1 60351.34 61369.71 1054.86 o
-6 2 1 46107.56 48445.01 807.85 o
-4 2 1 72323.85 67177.30 852.69 o
-2 2 1 12157.56 11786.70 483.66 o
0 2 1 97991.91 105476.37 5304.42 o
2 2 1 3715.23 3450.89 142.59 o
4 2 1 29148.79 25577.30 748.77 o
6 2 1 26427.85 17833.02 6631.18 o
8 2 1 55163.04 57093.55 1202.77 o
10 2 1 5058.69 4742.99 465.13 o
12 2 1 8217.99 8181.57 676.13 o
-13 3 1 5393.50 5590.00 842.75 o
-11 3 1 7341.03 7461.09 597.12 o
-9 3 1 4745.52 4537.74 346.40 o
-7 3 1 5840.80 5865.44 285.88 o
-5 3 1 46610.25 49740.64 758.77 o
-3 3 1 26745.12 26929.37 764.91 o
-1 3 1 1003.38 1011.46 91.25 o
1 3 1 9365.21 11138.40 281.94 o
3 3 1 105774.62 109091.77 1205.07 o
5 3 1 68366.23 72423.06 970.46 o
7 3 1 37.85 144.37 75.30 o
9 3 1 2507.21 2370.05 260.20 o
11 3 1 668.40 803.48 250.87 o
13 3 1 6235.21 7206.49 1436.07 o
-12 4 1 7003.94 7648.18 959.71 o
-10 4 1 4282.03 4709.97 378.03 o
-8 4 1 2273.38 2189.70 200.92 o
-6 4 1 125825.71 120176.01 1431.44 o
-4 4 1 9018.37 8228.22 255.82 o
-2 4 1 2663.63 2232.30 230.74 o
0 4 1 35343.54 37682.95 494.48 o
2 4 1 822.14 649.12 80.59 o
4 4 1 1344.96 916.06 109.45 o
6 4 1 156795.47 158976.02 1771.46 o
8 4 1 9551.41 9726.98 480.53 o
10 4 1 1122.90 461.37 452.82 o
12 4 1 7427.10 8677.46 1289.43 o
-13 5 1 3350.14 3538.79 729.17 o
-11 5 1 5057.22 5756.99 575.34 o
-9 5 1 6599.79 5900.18 442.17 o
-7 5 1 10407.61 9964.01 369.44 o
-5 5 1 48849.13 46372.77 2195.40 o
-3 5 1 85910.80 83274.82 3987.45 o
-1 5 1 13421.86 14542.67 314.44 o
1 5 1 11635.10 9750.61 2139.28 o
3 5 1 82405.54 78425.12 4437.40 o
5 5 1 10877.63 10060.22 352.29 o
7 5 1 267.97 365.23 127.13 o
9 5 1 18707.53 22126.23 2054.59 o
11 5 1 899.18 1156.18 266.37 o
13 5 1 1068.10 1179.67 502.91 o
-12 6 1 20457.63 21169.52 1629.27 o
-10 6 1 34344.67 34380.80 1332.09 o
-8 6 1 1260.95 1401.97 200.16 o
-6 6 1 1785.29 1889.83 160.81 o
-4 6 1 30043.73 27737.59 2167.12 o
-2 6 1 204224.14 212344.83 2149.07 o
0 6 1 151413.69 156515.19 1438.28 o
2 6 1 165256.28 157164.61 2220.20 o
4 6 1 8857.99 9628.82 326.62 o
6 6 1 1551.39 1485.60 161.11 o
8 6 1 8611.36 7612.91 440.02 o
10 6 1 51384.55 53681.22 1347.27 o
12 6 1 14701.90 13939.45 1317.77 o
-13 7 1 365.69 450.50 408.44 o
-11 7 1 2222.04 2136.22 374.81 o
-9 7 1 20889.09 21539.17 1011.53 o
-7 7 1 185.50 166.09 103.97 o
-5 7 1 5048.83 4731.89 473.15 o
-3 7 1 122631.76 115326.99 3327.47 o
-1 7 1 8887.04 10326.53 238.88 o
1 7 1 15671.28 17578.81 382.61 o
3 7 1 18605.68 16029.76 767.06 o
5 7 1 730.68 725.68 116.05 o
7 7 1 3019.56 2874.45 264.47 o
9 7 1 63031.31 65177.38 1432.33 o
11 7 1 3502.94 3786.45 492.20 o
13 7 1 1836.44 1898.94 584.77 o
-12 8 1 35045.61 36416.80 1587.79 o
-10 8 1 7990.31 8698.38 693.37 o
-8 8 1 1644.26 1674.70 296.37 o
-6 8 1 2094.00 1854.65 161.77 o
-4 8 1 24387.43 22527.37 988.63 o
-2 8 1 52393.73 54047.48 677.76 o
0 8 1 77698.92 45132.50 17034.47 o
2 8 1 19492.35 18019.72 336.47 o
4 8 1 8924.00 9460.18 586.78 o
6 8 1 1235.62 1295.72 160.65 o
8 8 1 1011.20 996.28 181.74 o
10 8 1 16867.93 16937.05 974.38 o
12 8 1 31771.43 32082.53 2091.47 o
-13 9 1 2535.51 2810.07 694.98 o
-11 9 1 4248.30 4216.03 520.91 o
-9 9 1 398.05 614.38 253.46 o
-7 9 1 24482.47 23726.06 990.06 o
-5 9 1 48783.15 43754.29 1569.19 o
-3 9 1 3130.90 3321.72 255.08 o
-1 9 1 22955.71 23205.45 383.15 o
1 9 1 14534.25 14730.38 301.46 o
3 9 1 3153.60 3705.12 169.43 o
5 9 1 21244.07 22400.74 583.21 o
7 9 1 26242.50 25408.94 691.40 o
9 9 1 5279.76 5070.85 528.37 o
11 9 1 12463.50 13409.23 931.87 o
13 9 1 1300.02 1504.00 583.65 o
-12 10 1 570.17 791.62 329.57 o
-10 10 1 159.30 232.48 188.67 o
-8 10 1 1646.75 1523.43 307.66 o
-6 10 1 29468.92 29356.05 1101.20 o
-4 10 1 3964.51 3989.43 222.51 o
-2 10 1 13241.63 14782.47 339.72 o
0 10 1 1852.53 858.56 342.26 o
2 10 1 11917.70 13314.61 300.41 o
4 10 1 15708.96 17313.21 493.85 o
6 10 1 53615.96 55962.72 1034.41 o
8 10 1 229.67 237.13 196.48 o
10 10 1 345.71 506.51 247.30 o
12 10 1 1660.90 1817.50 398.70 o
-11 11 1 3354.99 3438.47 493.91 o
-9 11 1 9794.89 10365.64 767.73 o
-7 11 1 1215.61 1225.11 268.03 o
-5 11 1 2463.54 2051.80 243.80 o
-3 11 1 11383.87 11752.51 317.15 o
-1 11 1 8433.29 8398.23 247.84 o
1 11 1 612.41 639.59 81.37 o
3 11 1 25372.66 26517.00 451.74 o
5 11 1 2712.13 2587.08 214.52 o
7 11 1 1564.65 1284.47 224.64 o
9 11 1 936.09 1018.35 293.37 o
11 11 1 3165.78 3039.49 473.13 o
-12 12 1 11602.83 11736.38 946.65 o
-10 12 1 249.49 406.92 238.06 o
-8 12 1 32045.22 32408.27 1320.99 o
-6 12 1 2489.34 2772.26 300.63 o
-4 12 1 56616.15 57340.32 1257.22 o
-2 12 1 49576.05 55453.06 776.72 o
0 12 1 84826.31 93145.67 1242.13 o
2 12 1 8088.49 7874.52 274.15 o
4 12 1 42351.00 42719.56 1066.85 o
6 12 1 22347.80 23483.86 857.24 o
8 12 1 19673.96 20328.73 1056.66 o
10 12 1 5797.24 5572.01 608.74 o
12 12 1 8864.81 8906.74 843.93 o
-11 13 1 1142.41 1241.38 377.35 o
-9 13 1 831.85 807.78 296.62 o
-7 13 1 3418.10 3292.32 426.64 o
-5 13 1 1189.38 1312.75 222.38 o
-3 13 1 14693.57 12756.25 1306.34 o
-1 13 1 8903.07 9113.60 282.86 o
1 13 1 4197.18 4666.12 207.91 o
3 13 1 4764.84 4998.63 209.89 o
5 13 1 9871.94 10188.04 541.73 o
7 13 1 850.11 1033.57 228.06 o
9 13 1 20390.81 20209.24 1108.06 o
11 13 1 98.73 184.63 240.17 o
-10 14 1 5533.04 5660.90 631.01 o
-8 14 1 2680.20 2650.37 407.93 o
-6 14 1 739.95 763.96 215.91 o
-4 14 1 10128.62 9920.05 527.94 o
-2 14 1 41807.35 41475.26 906.77 o
0 14 1 1649.37 1648.06 136.16 o
2 14 1 38349.84 41447.71 721.49 o
4 14 1 6286.55 6097.52 327.32 o
6 14 1 1577.29 1472.41 248.18 o
8 14 1 13224.87 13033.48 712.98 o
10 14 1 15312.00 15741.77 1040.25 o
-11 15 1 1938.03 1815.71 439.33 o
-9 15 1 11974.14 12211.66 892.04 o
-7 15 1 2428.70 2395.64 387.00 o
-5 15 1 1127.63 1296.86 262.15 o
-3 15 1 7354.78 6724.41 548.39 o
-1 15 1 2264.34 2544.20 185.60 o
1 15 1 7421.50 7746.65 283.82 o
3 15 1 40511.60 41676.48 760.91 o
5 15 1 508.07 639.17 203.45 o
7 15 1 301.54 568.17 220.38 o
9 15 1 18712.06 18428.06 1105.15 o
11 15 1 70.50 160.82 291.81 o
-10 16 1 2615.45 2454.53 464.50 o
-8 16 1 8855.07 8773.72 737.65 o
-6 16 1 92524.14 94749.48 1960.14 o
-4 16 1 11189.57 12430.22 514.26 o
-2 16 1 4746.03 4567.01 264.04 o
0 16 1 85.16 152.11 74.00 o
2 16 1 11469.33 12614.46 375.98 o
4 16 1 12268.71 12835.35 633.38 o
6 16 1 71316.76 73849.98 1730.91 o
8 16 1 17702.76 17992.41 887.39 o
10 16 1 4010.64 4295.82 612.68 o
-9 17 1 5524.20 5213.57 622.87 o
-7 17 1 10805.12 10985.29 813.31 o
-5 17 1 14351.18 14315.99 707.91 o
-3 17 1 1218.75 1089.78 168.64 o
-1 17 1 2134.50 1967.44 208.86 o
1 17 1 40131.70 45684.87 760.80 o
3 17 1 9402.31 9761.49 707.98 o
5 17 1 22891.34 23937.65 923.08 o
7 17 1 6648.95 6932.17 539.84 o
9 17 1 978.79 1220.86 384.47 o
-10 18 1 0.81 -36.02 249.85 o
-8 18 1 10911.34 10746.54 846.12 o
-6 18 1 28382.84 28567.19 1058.93 o
-4 18 1 23065.06 22728.05 887.78 o
-2 18 1 113.93 181.80 93.12 o
0 18 1 2837.21 3040.79 230.52 o
2 18 1 3477.55 3764.64 293.35 o
4 18 1 7662.39 8333.52 544.37 o
6 18 1 39203.36 41976.18 1315.75 o
8 18 1 18025.46 17732.69 908.77 o
10 18 1 621.41 697.35 376.78 o
-9 19 1 18809.03 18589.41 1235.00 o
-7 19 1 0.11 133.78 189.50 o
-5 19 1 118.14 152.20 163.36 o
-3 19 1 33771.34 33835.23 1040.92 o
-1 19 1 509.98 836.19 160.93 o
1 19 1 2309.60 2408.92 238.93 o
3 19 1 39385.60 41466.13 1562.33 o
5 19 1 3079.69 3393.25 378.73 o
7 19 1 446.22 476.06 219.78 o
9 19 1 13275.71 13236.41 1019.55 o
-8 20 1 473.78 799.14 341.91 o
-6 20 1 98.41 83.80 150.33 o
-4 20 1 669.55 1000.13 246.06 o
-2 20 1 28822.96 28157.94 1598.67 o
0 20 1 26158.90 27680.51 817.06 o
2 20 1 16382.37 17633.57 994.48 o
4 20 1 488.09 659.15 216.61 o
6 20 1 249.94 333.70 189.81 o
8 20 1 493.92 535.36 262.52 o
-9 21 1 1728.08 1910.62 505.51 o
-7 21 1 876.43 1187.44 352.91 o
-5 21 1 3377.55 3848.02 421.16 o
-3 21 1 5361.31 6037.66 483.55 o
-1 21 1 12062.64 12769.90 570.21 o
1 21 1 8784.85 9032.38 715.45 o
3 21 1 457.22 704.52 296.57 o
5 21 1 5689.94 5856.27 505.79 o
7 21 1 10450.48 10560.86 729.24 o
9 21 1 895.11 775.04 399.66 o
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