#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017363.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_2017363_Fobs
loop_
_publ_author_name
'Chen, Li-Juan'
'Zhao, Zheng-Guo'
'Yang, Ming-Xing'
'Chen, Xiao-Hua'
_publ_section_title
;
Poly[diaqua(\m~4~-benzene-1,2-dicarboxylato)(isonicotinato-\k^2^O,O')gadolinium(III)]
;
_journal_coeditor_code SQ3207
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first m374
_journal_page_last m376
_journal_volume 65
_journal_year 2009
_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 101.495
_cell_angle_gamma 90.000
_cell_length_a 16.6086
_cell_length_b 6.1031
_cell_length_c 31.4497
_exptl_crystal_F_000 1848.00
_reflns_d_resolution_high 0.7697
_[local]_cod_data_source_file sq3207Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' D in C2/c'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 780.08
_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 11863.47 11946.40 119.82 o
4 0 0 608531.63 646171.06 14131.12 o
6 0 0 58797.78 58744.79 638.28 o
8 0 0 123141.71 129657.29 1529.64 o
10 0 0 113245.87 117666.53 3008.40 o
12 0 0 9953.17 9900.57 357.98 o
14 0 0 100424.35 104536.24 2667.60 o
16 0 0 873.98 962.90 331.80 o
18 0 0 23523.70 26008.43 1043.28 o
20 0 0 1221.47 803.84 410.47 o
1 1 0 13921.87 13486.43 96.13 o
3 1 0 6232.35 5644.30 155.52 o
5 1 0 5270.27 5507.26 107.08 o
7 1 0 37051.35 37342.18 335.35 o
9 1 0 16130.36 16869.58 319.15 o
11 1 0 144.19 259.27 78.70 o
13 1 0 720.82 839.83 119.31 o
15 1 0 4800.94 4835.37 281.66 o
17 1 0 1172.31 1345.71 473.75 o
19 1 0 147.82 174.63 157.79 o
0 2 0 36258.23 33925.89 495.15 o
2 2 0 741.26 788.82 74.64 o
4 2 0 113825.99 112560.69 811.24 o
6 2 0 25598.52 25994.18 243.88 o
8 2 0 46514.96 44974.76 647.02 o
10 2 0 24609.13 25096.40 659.80 o
12 2 0 11957.90 12203.86 512.74 o
14 2 0 35579.39 36228.29 806.04 o
16 2 0 538.64 340.98 282.74 o
18 2 0 38304.21 38548.19 1487.54 o
20 2 0 1569.99 1019.68 266.04 o
1 3 0 27814.96 27225.54 356.79 o
3 3 0 10168.03 8768.88 164.07 o
5 3 0 931.94 1054.34 88.15 o
7 3 0 13868.69 13449.52 292.13 o
9 3 0 2206.91 2547.02 225.14 o
11 3 0 16644.02 16991.82 714.88 o
13 3 0 9698.07 10541.28 449.92 o
15 3 0 13662.33 13349.87 535.81 o
17 3 0 3473.75 3485.57 450.43 o
19 3 0 2959.07 2325.35 352.26 o
0 4 0 42356.83 41414.43 805.55 o
2 4 0 7594.12 7802.17 186.59 o
4 4 0 47764.73 49663.46 584.36 o
6 4 0 20516.70 20958.86 418.52 o
8 4 0 13074.14 13713.20 497.03 o
10 4 0 32567.63 32765.52 740.69 o
12 4 0 3206.94 3667.65 317.84 o
14 4 0 17907.84 18145.55 597.27 o
16 4 0 11.17 533.55 135.41 o
18 4 0 16294.68 16166.50 808.44 o
1 5 0 11646.85 11948.25 449.53 o
3 5 0 39069.73 39437.21 655.05 o
5 5 0 3820.70 4212.41 189.01 o
7 5 0 24464.26 26372.96 553.16 o
9 5 0 128.47 392.54 117.18 o
11 5 0 14965.17 16181.32 680.63 o
13 5 0 2013.02 1724.14 347.22 o
15 5 0 5207.82 4246.81 885.02 o
0 6 0 18324.12 19153.66 1067.22 o
2 6 0 576.29 983.83 172.03 o
4 6 0 12072.22 11945.84 942.37 o
6 6 0 3396.74 2963.27 423.95 o
8 6 0 7013.18 7233.00 586.69 o
10 6 0 5168.96 5132.19 1125.37 o
12 6 0 1703.32 1396.96 308.17 o
1 7 0 11444.20 10467.70 1101.43 o
3 7 0 21519.46 23518.39 1497.36 o
5 7 0 2188.90 2204.23 596.04 o
7 7 0 20280.23 21169.56 1388.64 o
9 7 0 219.79 420.92 158.18 o
-21 1 1 7422.07 5816.68 1161.79 o
-19 1 1 14420.92 13748.52 1235.65 o
-17 1 1 19762.99 21762.14 711.43 o
-15 1 1 7270.28 7071.23 501.69 o
-13 1 1 47992.00 50996.24 1130.85 o
-11 1 1 142.06 301.76 47.22 o
-9 1 1 131354.45 139089.45 1242.50 o
-7 1 1 2663.47 2775.20 209.26 o
-5 1 1 157581.52 159976.53 1788.84 o
-3 1 1 10141.43 9925.36 95.11 o
-1 1 1 38233.75 38495.06 185.72 o
1 1 1 147554.11 149925.28 876.54 o
3 1 1 85.71 138.16 91.09 o
5 1 1 151940.20 152160.48 930.15 o
7 1 1 1687.95 1762.59 141.25 o
9 1 1 72468.73 75904.07 803.43 o
11 1 1 8044.45 7811.54 267.91 o
13 1 1 26052.74 27559.37 593.41 o
15 1 1 35698.57 35005.74 718.64 o
17 1 1 7380.11 7678.67 665.74 o
19 1 1 31382.57 30722.79 1752.58 o
-20 2 1 2197.87 2439.80 907.31 o
-18 2 1 326.20 867.04 290.23 o
-16 2 1 3471.81 3911.68 361.66 o
-14 2 1 3100.39 2877.11 326.03 o
-12 2 1 1804.69 2091.10 377.46 o
-10 2 1 5943.13 6961.78 281.45 o
-8 2 1 14323.45 14965.65 344.80 o
-6 2 1 4810.91 4809.06 139.24 o
-4 2 1 7876.98 8370.66 148.67 o
-2 2 1 385.35 330.51 43.46 o
0 2 1 15213.61 15320.86 125.63 o
2 2 1 4734.42 4442.02 123.36 o
4 2 1 2906.72 3036.27 137.27 o
6 2 1 16489.46 17374.50 247.06 o
8 2 1 3437.35 3506.85 119.50 o
10 2 1 4419.90 5052.50 273.69 o
12 2 1 1007.81 1272.75 217.20 o
14 2 1 326.36 540.71 132.23 o
16 2 1 6075.01 5949.41 365.56 o
18 2 1 169.27 662.89 316.62 o
20 2 1 2555.48 2278.98 585.52 o
-19 3 1 8044.95 6574.92 751.60 o
-17 3 1 31018.31 31109.85 921.44 o
-15 3 1 4230.11 4319.88 549.04 o
-13 3 1 80622.82 80968.70 12527.90 o
-11 3 1 1318.32 1691.16 358.45 o
-9 3 1 84390.64 86768.02 1348.18 o
-7 3 1 4553.77 4552.57 242.48 o
-5 3 1 89122.59 90690.70 926.38 o
-3 3 1 78655.17 79771.18 626.35 o
-1 3 1 64001.61 67071.35 561.28 o
1 3 1 101450.38 104974.66 791.45 o
3 3 1 9309.17 9107.22 174.94 o
5 3 1 87618.84 89555.41 938.11 o
7 3 1 2674.47 2804.49 198.72 o
9 3 1 64757.10 67286.23 903.53 o
11 3 1 16437.37 17415.89 679.93 o
13 3 1 32758.85 33328.36 890.51 o
15 3 1 8817.88 9067.05 487.56 o
17 3 1 7434.41 6766.06 315.75 o
19 3 1 13608.75 14052.22 648.54 o
-18 4 1 232.82 394.99 135.83 o
-16 4 1 8971.85 9493.22 784.55 o
-14 4 1 6079.06 6508.10 388.34 o
-12 4 1 9909.52 9822.99 286.02 o
-10 4 1 19871.37 20011.59 714.46 o
-8 4 1 7549.41 7994.72 283.16 o
-6 4 1 56087.38 57325.56 812.91 o
-4 4 1 413.08 864.27 85.75 o
-2 4 1 61848.80 63053.96 622.70 o
0 4 1 3001.85 3195.83 257.13 o
2 4 1 50882.22 51940.25 578.13 o
4 4 1 26358.11 27819.58 425.91 o
6 4 1 25678.95 25935.70 506.80 o
8 4 1 27400.50 28905.81 995.34 o
10 4 1 5610.76 6093.83 414.71 o
12 4 1 15765.07 16407.84 438.83 o
14 4 1 16.31 296.07 99.19 o
16 4 1 9732.80 10109.21 593.19 o
18 4 1 3315.44 2711.35 458.91 o
-15 5 1 2234.55 1643.32 389.09 o
-13 5 1 5977.65 5981.56 355.27 o
-11 5 1 430.59 416.43 207.80 o
-9 5 1 15982.82 16270.34 493.48 o
-7 5 1 1916.59 2174.60 352.94 o
-5 5 1 25125.50 25026.88 411.53 o
-3 5 1 15851.83 15807.38 724.78 o
-1 5 1 8155.96 8303.46 307.95 o
1 5 1 16499.72 15896.98 468.79 o
3 5 1 1117.82 1414.83 171.02 o
5 5 1 26502.28 26880.98 394.28 o
7 5 1 2000.91 2062.29 292.27 o
9 5 1 11708.38 11784.30 325.24 o
11 5 1 4876.19 4802.95 544.91 o
13 5 1 4325.59 3754.54 676.28 o
15 5 1 6690.70 6539.13 1204.77 o
-12 6 1 18129.44 17589.67 1091.13 o
-10 6 1 13260.81 13458.16 744.13 o
-8 6 1 5205.24 4972.64 658.64 o
-6 6 1 18426.15 19203.51 943.85 o
-4 6 1 210.37 133.41 114.09 o
-2 6 1 42084.42 40911.09 825.51 o
0 6 1 4482.58 4198.74 257.12 o
2 6 1 28196.53 27869.63 983.52 o
4 6 1 13396.43 13104.49 315.71 o
6 6 1 5891.50 6618.38 401.76 o
8 6 1 13813.68 15348.46 489.80 o
10 6 1 1999.77 2338.71 327.52 o
12 6 1 22757.21 24538.18 1368.14 o
-9 7 1 1625.13 1088.46 437.84 o
-7 7 1 566.29 843.84 343.77 o
-5 7 1 402.82 310.66 233.46 o
-3 7 1 323.86 315.89 182.90 o
-1 7 1 1705.88 1943.61 267.06 o
1 7 1 3226.47 2755.95 363.49 o
3 7 1 281.01 565.51 193.95 o
5 7 1 547.84 429.35 138.47 o
7 7 1 247.44 449.74 212.57 o
9 7 1 1241.98 710.32 368.57 o
-20 0 2 1158.53 757.66 430.99 o
-18 0 2 29940.92 31296.65 1181.81 o
-16 0 2 15586.29 16728.38 1368.23 o
-14 0 2 84795.43 87927.97 1657.50 o
-12 0 2 56662.00 56278.61 1080.00 o
-10 0 2 31309.35 30794.46 801.27 o
-8 0 2 261877.14 279708.00 2934.86 o
-6 0 2 4380.35 4231.71 197.65 o
-4 0 2 291044.72 311573.50 4722.34 o
-2 0 2 44180.00 44705.37 621.21 o
2 0 2 77645.64 77505.71 2067.74 o
4 0 2 1024.76 1165.34 170.63 o
6 0 2 69990.19 71264.91 764.60 o
8 0 2 7072.14 7101.06 264.24 o
10 0 2 82304.74 86051.65 1258.26 o
12 0 2 591.38 588.48 194.97 o
14 0 2 71251.52 73373.74 1421.42 o
16 0 2 5166.03 4640.02 740.56 o
18 0 2 17616.48 17872.56 1118.53 o
20 0 2 9625.72 8984.17 1799.23 o
-21 1 2 471.27 148.90 157.92 o
-19 1 2 3137.00 2693.61 251.06 o
-17 1 2 862.68 1314.40 531.05 o
-15 1 2 15261.49 14138.71 369.23 o
-13 1 2 151.43 489.08 131.24 o
-11 1 2 1094.85 1063.63 98.45 o
-9 1 2 15623.85 16373.79 277.02 o
-7 1 2 25602.34 26710.69 273.47 o
-5 1 2 131747.52 137102.73 1119.42 o
-3 1 2 1893.12 1984.13 93.57 o
-1 1 2 30716.19 31735.21 148.93 o
1 1 2 23337.54 23058.32 161.43 o
3 1 2 2943.65 2687.09 84.28 o
5 1 2 42510.60 45782.30 330.59 o
7 1 2 17694.19 19012.87 224.67 o
9 1 2 5146.34 5895.86 170.18 o
11 1 2 487.40 789.35 119.92 o
13 1 2 396.13 167.58 145.52 o
15 1 2 1749.16 2164.88 278.70 o
17 1 2 445.53 201.21 194.12 o
19 1 2 1.47 788.73 238.01 o
-20 2 2 1115.64 1179.08 223.22 o
-18 2 2 32617.87 33915.31 1290.43 o
-16 2 2 8778.42 9144.87 355.53 o
-14 2 2 16243.51 15932.43 507.10 o
-12 2 2 23781.70 24816.29 496.95 o
-10 2 2 6982.67 7586.94 429.98 o
-8 2 2 71816.16 70759.06 1099.31 o
-6 2 2 1445.25 1691.97 223.62 o
-4 2 2 130952.02 131306.92 1302.67 o
-2 2 2 17982.94 17852.61 157.07 o
0 2 2 37856.73 35542.91 302.62 o
2 2 2 70768.77 69979.21 687.62 o
4 2 2 26464.58 26104.13 265.03 o
6 2 2 156307.05 160030.72 1328.72 o
8 2 2 223.98 168.39 33.79 o
10 2 2 84600.25 85558.40 1144.30 o
12 2 2 556.77 862.40 268.17 o
14 2 2 51427.77 53172.27 1001.37 o
16 2 2 7313.16 6859.09 643.35 o
18 2 2 23796.95 23817.46 861.08 o
20 2 2 14623.75 13906.57 725.68 o
-19 3 2 2887.82 2529.68 542.21 o
-17 3 2 187.16 1316.93 277.07 o
-15 3 2 8634.33 9276.08 402.18 o
-13 3 2 215.42 906.46 263.39 o
-11 3 2 8548.20 8609.35 360.51 o
-9 3 2 2656.93 3076.30 323.32 o
-7 3 2 14331.55 14480.69 297.55 o
-5 3 2 8905.14 9051.27 204.62 o
-3 3 2 19019.93 20439.07 204.47 o
-1 3 2 63075.30 64655.15 474.89 o
1 3 2 10415.98 11530.14 214.83 o
3 3 2 21148.12 20474.18 290.23 o
5 3 2 125.90 250.98 74.80 o
7 3 2 21983.92 22283.88 463.85 o
9 3 2 8283.10 8354.21 255.81 o
11 3 2 10527.29 10272.76 319.84 o
13 3 2 14847.19 14707.59 423.46 o
15 3 2 4308.82 4204.12 394.05 o
17 3 2 5188.56 5201.42 408.35 o
19 3 2 235.09 440.73 156.33 o
-18 4 2 11764.52 12523.87 658.54 o
-16 4 2 1720.33 1442.27 224.73 o
-14 4 2 9795.21 9327.08 694.96 o
-12 4 2 21797.39 21811.20 604.32 o
-10 4 2 11180.67 12090.90 453.68 o
-8 4 2 23459.66 25199.04 662.94 o
-6 4 2 707.62 1373.74 103.95 o
-4 4 2 44527.23 45821.55 572.65 o
-2 4 2 10982.11 11491.44 270.15 o
0 4 2 25873.93 25211.68 355.23 o
2 4 2 36592.09 36226.76 425.04 o
4 4 2 23028.50 22972.80 406.50 o
6 4 2 18867.62 18642.24 408.88 o
8 4 2 3249.23 3208.75 282.98 o
10 4 2 35254.80 38258.80 739.71 o
12 4 2 305.34 339.79 120.30 o
14 4 2 20131.84 19910.98 621.56 o
16 4 2 1390.86 1389.29 247.97 o
18 4 2 14547.68 13677.52 965.95 o
-15 5 2 8870.15 8620.20 705.70 o
-13 5 2 300.21 149.90 115.47 o
-11 5 2 23329.07 24909.91 703.10 o
-9 5 2 8004.29 8088.48 275.80 o
-7 5 2 25447.45 26792.02 607.16 o
-5 5 2 25506.08 25479.16 560.54 o
-3 5 2 15936.19 15235.17 403.56 o
-1 5 2 23019.33 23790.58 450.61 o
1 5 2 2102.12 2260.02 201.83 o
3 5 2 36088.70 35927.50 527.94 o
5 5 2 369.83 491.56 122.87 o
7 5 2 12558.73 12887.54 358.03 o
9 5 2 2400.07 2548.68 454.10 o
11 5 2 9322.92 9892.33 398.50 o
13 5 2 7603.30 7289.27 1619.65 o
15 5 2 2439.79 2174.41 511.38 o
-12 6 2 4171.37 3580.66 794.38 o
-10 6 2 1251.21 2066.73 276.84 o
-8 6 2 13156.54 12971.65 818.57 o
-6 6 2 54.08 223.70 94.57 o
-4 6 2 16122.36 16190.94 458.97 o
-2 6 2 779.87 1401.07 341.20 o
0 6 2 13265.02 14817.20 909.90 o
2 6 2 3771.73 3399.08 288.12 o
4 6 2 4375.51 4081.77 235.35 o
6 6 2 6780.43 6708.62 476.32 o
8 6 2 1108.57 1745.71 389.87 o
10 6 2 4657.33 4560.67 682.08 o
12 6 2 2.44 394.54 169.83 o
-9 7 2 3808.61 2953.91 567.82 o
-7 7 2 15639.77 16092.92 1053.77 o
-5 7 2 14458.25 14656.08 1208.59 o
-3 7 2 7417.75 6937.77 575.74 o
-1 7 2 21965.98 23298.04 1455.40 o
1 7 2 252.22 334.70 129.72 o
3 7 2 22538.25 24655.71 1095.51 o
5 7 2 1043.86 1192.07 328.38 o
7 7 2 16229.22 15572.86 1033.61 o
9 7 2 5063.66 4424.99 1247.66 o
-21 1 3 17465.11 19429.84 1189.25 o
-19 1 3 1313.85 956.94 198.93 o
-17 1 3 34905.25 34863.56 1214.31 o
-15 1 3 2606.19 2595.82 360.07 o
-13 1 3 64024.73 66784.83 1080.72 o
-11 1 3 22521.58 23394.17 463.01 o
-9 1 3 86311.16 89113.55 822.69 o
-7 1 3 162112.94 163936.16 1565.74 o
-5 1 3 21205.19 20068.13 245.80 o
-3 1 3 294551.69 294292.75 2503.28 o
-1 1 3 210.30 225.06 21.18 o
1 1 3 422915.44 419821.78 3526.95 o
3 1 3 58.11 68.81 32.99 o
5 1 3 166174.06 165128.69 1245.65 o
7 1 3 28619.77 28116.33 309.87 o
9 1 3 54136.73 55162.77 748.48 o
11 1 3 35201.45 35205.18 524.39 o
13 1 3 11512.29 11788.30 408.31 o
15 1 3 63873.38 66431.23 1761.63 o
17 1 3 28.71 412.70 351.47 o
19 1 3 34875.55 35435.86 2980.22 o
-20 2 3 2155.06 1336.14 314.90 o
-18 2 3 231.38 745.00 152.27 o
-16 2 3 4810.26 4226.74 347.40 o
-14 2 3 8312.74 7938.96 424.13 o
-12 2 3 7299.72 8278.53 436.34 o
-10 2 3 3308.34 3461.73 327.36 o
-8 2 3 6648.43 7791.04 407.90 o
-6 2 3 374.77 745.63 82.09 o
-4 2 3 112.33 529.84 75.05 o
-2 2 3 1237.18 1589.85 72.32 o
0 2 3 49792.05 47332.20 381.84 o
2 2 3 36.44 -10.70 17.47 o
4 2 3 301.69 709.12 129.82 o
6 2 3 192.48 245.68 92.33 o
8 2 3 16853.41 16373.08 328.57 o
10 2 3 851.90 1057.19 96.77 o
12 2 3 6072.37 6563.98 352.36 o
14 2 3 3669.53 3797.92 446.64 o
16 2 3 4937.54 5336.56 310.70 o
18 2 3 762.78 767.54 265.57 o
20 2 3 834.34 112.88 205.24 o
-19 3 3 567.64 323.12 136.35 o
-17 3 3 41480.13 41162.02 1361.86 o
-15 3 3 61.37 281.87 122.07 o
-13 3 3 67158.30 66142.85 2226.49 o
-11 3 3 14127.00 13745.12 492.35 o
-9 3 3 42393.20 43027.89 728.17 o
-7 3 3 36136.21 35868.04 424.53 o
-5 3 3 23615.63 23167.17 375.14 o
-3 3 3 130718.66 132125.28 899.91 o
-1 3 3 517.05 702.72 131.46 o
1 3 3 94780.98 93123.88 846.16 o
3 3 3 27941.38 28300.72 419.69 o
5 3 3 59026.48 58098.21 738.46 o
7 3 3 14924.21 14168.50 338.31 o
9 3 3 24841.82 25118.31 390.81 o
11 3 3 31743.51 32727.19 604.06 o
13 3 3 3720.17 5060.78 622.02 o
15 3 3 14498.27 15008.15 433.72 o
17 3 3 112.34 252.17 92.06 o
19 3 3 15381.02 15443.48 792.95 o
-18 4 3 7707.67 5573.38 833.65 o
-16 4 3 5735.75 4338.26 655.93 o
-14 4 3 12612.13 13224.46 429.69 o
-12 4 3 2577.49 3032.52 338.95 o
-10 4 3 24400.96 24559.70 501.74 o
-8 4 3 11.28 232.45 50.95 o
-6 4 3 56780.73 56831.87 735.16 o
-4 4 3 9819.48 9889.82 262.96 o
-2 4 3 32073.70 31252.37 461.47 o
0 4 3 13072.14 12983.13 355.72 o
2 4 3 15056.64 15020.58 335.41 o
4 4 3 41643.24 42451.70 488.73 o
6 4 3 2337.49 2321.41 157.71 o
8 4 3 24579.22 25454.13 600.12 o
10 4 3 83.28 319.10 120.32 o
12 4 3 15484.54 15795.11 529.83 o
14 4 3 2176.52 2827.70 239.50 o
16 4 3 10000.30 10557.86 815.16 o
-15 5 3 1.51 184.27 241.15 o
-13 5 3 9085.75 9240.07 813.75 o
-11 5 3 2257.27 2666.48 316.02 o
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