#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180844 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017581.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_2017581_Fobs
loop_
_publ_author_name
'Zhang, Ai-Yun'
'Zheng, Juan'
'Wang, Qiu-Fen'
_publ_section_title
;
 Ba~5~Cl~4~(H~2~O)~8~(VPO~5~)~8~: a novel three-dimensional framework
 solid
;
_journal_coeditor_code           SQ3227
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i22
_journal_page_last               i24
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   13.5073
_cell_length_b                   8.8803
_cell_length_c                   35.4823
_exptl_crystal_F_000             4196.00
_reflns_d_resolution_high        0.8377
_cod_data_source_file            sq3227Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' B in Cmca'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1819.70
_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+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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 47343.34 73077.17 3986.47 o
4 0 0 3311291.75 3426611.00 119235.30 o
6 0 0 2432629.25 2719316.75 94703.71 o
8 0 0 162597.39 157305.30 6043.53 o
10 0 0 1046561.44 1029085.81 51916.91 o
12 0 0 558249.13 546238.56 28751.39 o
14 0 0 107536.34 110764.56 7763.12 o
16 0 0 450672.25 403314.00 22718.38 o
0 2 0 821.36 1155.38 550.33 o
2 2 0 61703.48 66082.61 1835.29 o
4 2 0 57524.42 57033.97 1657.16 o
6 2 0 17234.32 17186.87 973.40 o
8 2 0 309579.72 335195.72 10142.70 o
10 2 0 154716.02 150099.47 6218.17 o
12 2 0 334269.53 333083.56 12965.76 o
14 2 0 98095.27 94925.48 4920.08 o
0 4 0 30278.56 28105.63 2137.69 o
2 4 0 723250.94 728983.25 16300.52 o
4 4 0 54202.47 61479.77 1711.77 o
6 4 0 465540.94 496558.78 11312.35 o
8 4 0 679.78 -1.69 448.04 o
10 4 0 29123.48 31806.79 1915.97 o
12 4 0 75516.15 71403.16 5448.29 o
14 4 0 421.06 482.15 1193.53 o
0 6 0 850728.25 881845.75 31484.05 o
2 6 0 6104.17 8056.24 1000.37 o
4 6 0 21435.97 22525.34 1414.51 o
6 6 0 668672.25 692823.44 29275.92 o
8 6 0 179523.84 175618.28 7442.06 o
10 6 0 503733.28 510015.00 19160.97 o
12 6 0 12652.69 8745.21 2261.52 o
0 8 0 907544.88 900675.56 44408.32 o
2 8 0 44430.36 48206.02 2178.67 o
4 8 0 400049.69 406087.81 12676.16 o
6 8 0 37328.13 39279.44 2974.08 o
8 8 0 54759.99 59665.77 3854.67 o
10 8 0 98024.14 91855.61 7205.90 o
0 10 0 102051.90 104218.16 5649.50 o
2 10 0 44180.90 44732.88 2729.15 o
4 10 0 76474.97 83283.48 4865.08 o
1 1 1 9994.07 10085.00 356.94 o
3 1 1 10416.48 9973.32 339.33 o
5 1 1 7755.51 8258.21 354.47 o
7 1 1 3490.85 3002.62 257.88 o
9 1 1 2775.10 2411.22 521.20 o
11 1 1 3586.95 2541.51 628.36 o
13 1 1 18.84 -342.13 544.97 o
15 1 1 2595.31 2718.52 844.23 o
0 2 1 21905.90 18603.05 697.16 o
2 2 1 16632.37 12616.05 397.79 o
4 2 1 13234.38 9751.39 343.35 o
6 2 1 12635.73 10536.36 544.08 o
8 2 1 6953.18 5447.63 477.34 o
10 2 1 5037.48 5138.74 517.88 o
12 2 1 4387.08 4403.63 783.04 o
14 2 1 1984.47 883.58 713.81 o
1 3 1 239362.06 249208.53 4552.18 o
3 3 1 164062.69 168566.08 2802.51 o
5 3 1 172884.30 181755.66 3406.35 o
7 3 1 94154.70 96775.73 2152.35 o
9 3 1 85757.77 84327.03 2221.64 o
11 3 1 57599.41 55722.53 1934.73 o
13 3 1 46776.91 44586.83 2188.75 o
15 3 1 28609.01 25940.24 2143.71 o
0 4 1 12184.96 10416.57 884.64 o
2 4 1 17961.86 16323.73 459.03 o
4 4 1 13032.60 12572.37 435.54 o
6 4 1 11379.24 10677.87 457.49 o
8 4 1 11263.41 11970.55 1047.65 o
10 4 1 6501.56 6901.42 647.23 o
12 4 1 6377.06 7367.72 950.82 o
14 4 1 3811.86 3221.59 878.47 o
1 5 1 77357.48 74649.77 1703.15 o
3 5 1 83002.13 84375.08 1466.31 o
5 5 1 70226.96 72116.15 1439.89 o
7 5 1 42775.29 44274.97 1227.53 o
9 5 1 59878.14 59109.88 1571.82 o
11 5 1 27767.17 27816.35 1198.12 o
13 5 1 26359.85 24211.00 1499.78 o
0 6 1 681.34 38.65 461.82 o
2 6 1 2422.39 2634.68 407.58 o
4 6 1 1363.55 1789.61 465.31 o
6 6 1 742.62 1213.98 1040.58 o
8 6 1 1568.68 1348.78 639.44 o
10 6 1 396.54 829.48 506.30 o
12 6 1 683.21 81.56 586.67 o
1 7 1 6773.30 4972.24 528.02 o
3 7 1 5401.69 4568.43 527.85 o
5 7 1 7954.02 9191.46 998.60 o
7 7 1 3861.25 3826.18 790.82 o
9 7 1 7606.05 6277.53 968.22 o
11 7 1 3087.32 2301.90 783.33 o
0 8 1 7563.00 7914.65 966.55 o
2 8 1 3610.88 4055.38 556.00 o
4 8 1 4754.03 5219.38 798.82 o
6 8 1 4665.24 2354.71 811.62 o
8 8 1 2240.40 2299.38 802.89 o
10 8 1 2779.22 912.98 934.83 o
1 9 1 16226.42 17320.72 1024.12 o
3 9 1 10079.72 10338.00 832.92 o
5 9 1 15566.49 15178.37 1462.91 o
7 9 1 9828.55 10411.33 1281.31 o
0 10 1 4209.20 3517.72 989.62 o
2 10 1 6607.43 4499.22 852.40 o
4 10 1 4914.26 3632.35 984.00 o
0 0 2 2439.89 994.04 154.78 o
2 0 2 1141.01 473.34 122.04 o
4 0 2 1826.52 850.41 192.78 o
6 0 2 852.47 380.28 204.46 o
8 0 2 939.18 543.77 275.94 o
10 0 2 48.32 695.58 939.00 o
12 0 2 76.02 -629.44 629.44 o
14 0 2 1.30 1056.96 963.83 o
16 0 2 411.86 721.18 1170.13 o
1 1 2 22914.03 25315.11 1069.37 o
3 1 2 21200.53 23870.44 645.95 o
5 1 2 19245.68 20907.67 607.65 o
7 1 2 11746.83 12052.37 524.17 o
9 1 2 12985.01 13264.54 678.94 o
11 1 2 7111.24 5591.70 786.61 o
13 1 2 5749.48 6211.91 1192.00 o
15 1 2 3800.79 1678.43 901.59 o
0 2 2 4628.64 6176.86 383.26 o
2 2 2 3475.70 5216.20 260.93 o
4 2 2 4223.29 5576.08 264.07 o
6 2 2 3246.32 4831.28 314.74 o
8 2 2 4378.27 3815.20 554.02 o
10 2 2 2547.26 2802.65 443.63 o
12 2 2 3367.89 4188.95 773.99 o
14 2 2 2879.09 2015.74 921.39 o
1 3 2 36021.96 36744.94 893.30 o
3 3 2 34624.61 36114.39 753.85 o
5 3 2 26866.52 26727.46 674.34 o
7 3 2 18917.73 18999.46 694.50 o
9 3 2 14366.44 14255.47 910.37 o
11 3 2 14352.21 14013.83 1048.14 o
13 3 2 4867.35 4358.27 959.66 o
15 3 2 7986.25 6876.83 1103.54 o
0 4 2 87523.73 86419.31 2972.63 o
2 4 2 92176.42 87722.98 1624.42 o
4 4 2 76534.38 74018.79 1404.87 o
6 4 2 68119.56 65482.59 1381.40 o
8 4 2 51038.52 47849.71 1518.63 o
10 4 2 41664.26 41593.31 1468.82 o
12 4 2 30479.55 33704.80 2778.31 o
14 4 2 20509.07 20545.41 1853.78 o
1 5 2 6223.36 6416.80 412.58 o
3 5 2 3391.86 3997.91 284.47 o
5 5 2 6323.92 6911.01 387.57 o
7 5 2 3664.56 3459.68 446.61 o
9 5 2 2514.45 2957.08 437.53 o
11 5 2 3604.66 4349.69 638.79 o
13 5 2 1113.21 602.42 619.94 o
0 6 2 85556.82 80633.48 2689.47 o
2 6 2 84461.91 82660.63 1941.24 o
4 6 2 78576.60 79307.58 2157.12 o
6 6 2 58497.09 59205.43 2270.96 o
8 6 2 56378.11 56298.86 2305.90 o
10 6 2 37920.50 39231.97 1727.69 o
12 6 2 30583.92 30975.84 2182.66 o
1 7 2 16241.46 15335.07 816.48 o
3 7 2 15614.45 14883.34 811.62 o
5 7 2 15062.04 16190.06 1566.04 o
7 7 2 8775.37 9939.33 1074.24 o
9 7 2 11660.96 11301.40 1824.99 o
11 7 2 5438.87 4651.35 931.17 o
0 8 2 4560.32 3917.90 1107.10 o
2 8 2 4462.74 3055.06 649.63 o
4 8 2 3976.33 4006.36 630.93 o
6 8 2 4024.92 3067.54 807.37 o
8 8 2 2818.74 3036.52 843.54 o
10 8 2 3256.14 1397.94 826.72 o
1 9 2 1286.60 1972.23 538.19 o
3 9 2 411.99 706.62 499.76 o
5 9 2 1164.17 1551.89 797.26 o
7 9 2 713.18 2122.65 815.45 o
0 10 2 1438.29 2991.77 1795.01 o
2 10 2 3862.19 4792.19 783.86 o
4 10 2 2010.09 3448.15 963.17 o
1 1 3 162810.55 168156.41 4281.65 o
3 1 3 159697.36 162951.81 2967.39 o
5 1 3 119498.16 120095.84 2466.79 o
7 1 3 100489.18 99987.30 2164.08 o
9 1 3 66752.48 65491.75 1765.92 o
11 1 3 69578.45 69487.31 3592.03 o
13 1 3 25906.82 21601.63 2363.15 o
15 1 3 43100.96 35508.55 2126.53 o
0 2 3 386139.25 378439.19 9482.76 o
2 2 3 283004.19 282224.78 5855.63 o
4 2 3 238347.42 230946.17 4207.53 o
6 2 3 240212.45 238953.66 4736.08 o
8 2 3 166085.28 165374.89 3772.38 o
10 2 3 91678.35 93949.81 2440.54 o
12 2 3 114424.45 112959.10 3730.09 o
14 2 3 46342.46 43357.05 2243.06 o
1 3 3 1780.16 2620.39 243.29 o
3 3 3 3722.51 3951.77 247.11 o
5 3 3 809.04 908.16 187.82 o
7 3 3 4529.74 5398.07 395.02 o
9 3 3 599.00 632.59 355.36 o
11 3 3 4112.21 3992.92 804.47 o
13 3 3 342.02 342.40 645.91 o
15 3 3 3849.66 1571.53 1030.26 o
0 4 3 45921.73 41379.46 1470.59 o
2 4 3 57649.63 57463.77 1161.40 o
4 4 3 55500.10 54577.13 1103.49 o
6 4 3 26240.90 27339.05 761.23 o
8 4 3 53114.70 54251.31 1496.22 o
10 4 3 14263.80 15763.59 1076.51 o
12 4 3 25182.37 24072.67 1624.42 o
14 4 3 12940.88 10640.03 1218.66 o
1 5 3 1178.17 1194.00 288.71 o
3 5 3 738.51 554.10 241.24 o
5 5 3 2847.91 2735.14 296.77 o
7 5 3 146.07 -172.13 288.35 o
9 5 3 3026.97 3230.50 479.86 o
11 5 3 134.23 -387.62 387.62 o
13 5 3 184.04 -124.79 585.17 o
0 6 3 162108.84 156196.06 4545.97 o
2 6 3 155485.61 152764.38 3160.66 o
4 6 3 104428.31 106350.80 2702.53 o
6 6 3 152527.06 152758.66 4622.21 o
8 6 3 63312.39 65815.42 2206.70 o
10 6 3 80975.16 78835.39 2580.74 o
12 6 3 50683.69 49280.94 2254.51 o
1 7 3 5997.97 5776.94 804.74 o
3 7 3 7195.94 8303.54 643.82 o
5 7 3 4127.68 3776.19 778.33 o
7 7 3 7056.06 5988.70 1132.42 o
9 7 3 2434.34 1848.67 697.33 o
11 7 3 5415.48 4359.21 897.84 o
0 8 3 24342.36 26384.34 2189.57 o
2 8 3 46333.86 48892.04 1536.50 o
4 8 3 14588.92 17484.59 1066.83 o
6 8 3 42332.80 46580.94 3780.20 o
8 8 3 13093.71 17497.55 1897.60 o
10 8 3 15584.75 19426.61 1996.26 o
1 9 3 37545.68 36754.99 1418.45 o
3 9 3 38895.29 41478.60 1788.30 o
5 9 3 29559.72 28259.81 1896.44 o
7 9 3 33902.58 35276.42 2198.97 o
0 10 3 18866.87 16488.50 2474.49 o
2 10 3 129.29 -562.22 562.22 o
4 10 3 5905.52 4156.47 1029.86 o
0 0 4 44628.31 38499.14 2129.10 o
2 0 4 44957.29 36967.65 1070.52 o
4 0 4 33334.77 29799.63 1276.89 o
6 0 4 28517.64 25245.36 937.64 o
8 0 4 23893.32 21691.81 906.83 o
10 0 4 12937.60 13592.27 1491.94 o
12 0 4 17804.57 19471.03 2006.30 o
14 0 4 6111.90 9746.29 1755.90 o
16 0 4 9624.17 11506.98 2004.57 o
1 1 4 2240.71 3905.70 316.96 o
3 1 4 413513.00 453122.13 8563.32 o
5 1 4 209183.84 235007.48 4610.23 o
7 1 4 339430.44 358829.97 7529.86 o
9 1 4 30333.28 33039.46 1321.17 o
11 1 4 9390.76 7847.84 1267.59 o
13 1 4 32591.72 34403.54 1899.85 o
15 1 4 31319.52 30726.78 2009.39 o
0 2 4 53446.11 52268.73 3169.57 o
2 2 4 46117.14 46030.17 1044.81 o
4 2 4 43058.61 42212.53 889.98 o
6 2 4 32454.33 32467.74 903.36 o
8 2 4 26990.76 26492.86 1226.29 o
10 2 4 18618.57 19390.16 1939.45 o
12 2 4 17536.74 18287.97 1372.57 o
14 2 4 9041.84 8420.72 1125.89 o
1 3 4 291608.69 287743.16 4919.93 o
3 3 4 534299.88 609393.94 10157.86 o
5 3 4 406925.47 402564.41 6838.41 o
7 3 4 3727.65 4303.38 368.06 o
9 3 4 706244.50 714202.63 14851.20 o
11 3 4 3303.08 4681.35 796.61 o
13 3 4 71532.84 69330.59 2766.64 o
15 3 4 222654.36 221592.41 6792.88 o
0 4 4 33203.06 37338.00 1369.03 o
2 4 4 34011.25 38552.43 925.10 o
4 4 4 33090.93 35113.00 945.78 o
6 4 4 24660.84 26826.06 754.37 o
8 4 4 25053.69 25807.36 980.28 o
10 4 4 16385.13 17320.51 897.19 o
12 4 4 14889.75 15596.81 1294.27 o
14 4 4 9047.48 7535.09 1289.31 o
1 5 4 63248.84 68998.34 1609.09 o
3 5 4 5596.75 6378.37 371.09 o
5 5 4 248652.92 259906.56 4367.26 o
7 5 4 45471.34 48085.45 1313.31 o
9 5 4 145129.64 150023.36 3387.12 o
11 5 4 832.31 1034.13 470.41 o
13 5 4 173.50 -2.64 599.23 o
0 6 4 2031.36 2883.93 580.61 o
2 6 4 1340.94 1918.28 406.36 o
4 6 4 2054.67 2063.34 420.12 o
6 6 4 1270.63 1185.76 451.97 o
8 6 4 1953.89 1897.80 762.47 o
10 6 4 1183.19 578.50 523.36 o
12 6 4 1723.11 1643.08 636.28 o
1 7 4 828.93 867.85 410.85 o
3 7 4 227301.34 231765.83 4633.73 o
5 7 4 58485.01 60058.06 2090.83 o
7 7 4 187320.56 181153.39 5510.41 o
9 7 4 1334.77 792.28 675.75 o
11 7 4 7562.83 7570.95 1134.41 o
0 8 4 4.61 -123.85 545.15 o
2 8 4 1.99 441.73 400.40 o
4 8 4 1.13 350.71 569.16 o
6 8 4 2.30 220.21 603.88 o
8 8 4 100.92 899.69 716.98 o
10 8 4 72.09 -348.88 695.48 o
1 9 4 13435.64 16348.22 1167.93 o
3 9 4 1871.05 2854.78 603.00 o
5 9 4 61708.89 65378.38 2902.00 o
7 9 4 20000.56 20086.10 1678.91 o
0 10 4 10201.42 11561.37 3163.64 o
2 10 4 8852.26 9414.81 921.27 o
4 10 4 9110.40 8157.33 1221.01 o
1 1 5 62015.09 69053.36 1545.28 o
3 1 5 66591.54 71377.14 1325.90 o
5 1 5 46329.25 50214.11 1188.98 o
7 1 5 42629.49 44798.35 1149.51 o
9 1 5 25387.10 28686.73 1038.64 o
11 1 5 32415.78 31255.51 1638.49 o
13 1 5 9080.13 9748.30 1087.06 o
15 1 5 21692.15 21613.65 1725.20 o
0 2 5 66209.71 64153.71 2606.02 o
2 2 5 39965.62 36475.23 866.72 o
4 2 5 44723.58 41774.02 883.00 o
6 2 5 36456.48 37394.58 1003.55 o
8 2 5 29938.66 30775.53 954.51 o
10 2 5 17305.78 16530.01 987.57 o
12 2 5 20549.97 22460.38 1628.88 o
14 2 5 8500.79 10027.88 1172.83 o
1 3 5 10320.58 10276.86 395.05 o
3 3 5 11411.89 12068.87 545.99 o
5 3 5 4667.87 5052.73 302.78 o
7 3 5 11167.92 10958.61 525.93 o
9 3 5 1742.76 1349.91 403.27 o
11 3 5 7752.73 8343.07 992.87 o
13 3 5 1431.10 1037.26 686.51 o
15 3 5 5060.34 4253.32 1185.05 o
0 4 5 16597.45 16817.33 870.23 o
2 4 5 20302.70 19547.34 701.93 o
4 4 5 20845.95 20261.46 602.98 o
6 4 5 4504.86 5082.89 352.29 o
8 4 5 17936.74 20035.11 870.47 o
10 4 5 1647.20 2202.82 450.74 o
12 4 5 6292.04 5197.11 1634.84 o
14 4 5 2122.56 2493.60 764.84 o
1 5 5 480.02 275.59 251.04 o
3 5 5 1078.10 766.56 213.03 o
5 5 5 53.46 -216.39 216.39 o
7 5 5 2149.99 2424.66 411.85 o
9 5 5 23.89 -290.75 335.74 o
11 5 5 1517.77 2132.13 512.36 o
13 5 5 91.13 564.02 625.01 o
0 6 5 4847.31 3651.06 679.17 o
2 6 5 378.78 614.66 328.99 o
4 6 5 297.91 398.15 388.01 o
6 6 5 11182.51 10683.07 857.07 o
8 6 5 2027.18 2003.68 619.97 o
10 6 5 2225.41 1998.55 805.19 o
12 6 5 401.49 75.59 556.95 o
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5 7 5 33248.72 31693.68 1480.46 o
7 7 5 43742.75 45692.03 2160.48 o
9 7 5 20105.06 21435.71 1577.07 o
11 7 5 29608.05 30807.48 1948.12 o
0 8 5 17386.76 18993.28 1391.41 o
2 8 5 51529.98 52778.91 1610.96 o
4 8 5 20223.22 20259.20 1149.49 o
6 8 5 32938.68 34853.23 2042.43 o
8 8 5 17629.48 20705.84 1628.55 o
10 8 5 22797.69 26525.89 1934.17 o
1 9 5 15368.81 17550.07 1403.28 o
3 9 5 16873.25 13110.25 1222.78 o
5 9 5 13201.46 11719.00 1295.77 o
7 9 5 12423.55 10168.81 1262.18 o
0 10 5 18164.08 19222.15 1909.68 o
2 10 5 379.01 50.11 578.85 o
4 10 5 6111.17 6564.06 1123.78 o
0 0 6 133687.27 117605.88 6163.71 o
2 0 6 115785.91 108070.76 2852.93 o
4 0 6 84946.22 81147.20 2603.97 o
6 0 6 84445.21 82106.82 2365.83 o
8 0 6 49588.34 44643.74 1497.62 o
10 0 6 36072.55 34961.97 2364.66 o
12 0 6 26034.21 25762.56 2701.79 o
14 0 6 15723.91 15600.34 1949.73 o
1 1 6 81296.13 80679.55 1798.21 o
3 1 6 65294.94 62939.53 1267.15 o
5 1 6 62672.00 61105.71 1454.38 o
7 1 6 47127.86 43154.22 1129.01 o
9 1 6 29480.88 27063.31 1013.84 o
11 1 6 31122.33 29758.85 1613.24 o
13 1 6 13017.79 12600.92 1419.38 o
15 1 6 13165.71 13849.43 1394.48 o
0 2 6 302.47 174.70 390.12 o
2 2 6 12.29 -101.27 141.54 o
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1 7 20 20139.18 19951.84 1216.96 o
3 7 20 15634.40 15652.20 1149.97 o
5 7 20 106485.83 104623.95 3699.06 o
7 7 20 35119.45 31335.21 2355.35 o
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