#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219559.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_2219559_Fobs
loop_
_publ_author_name
'Legrand, Vincent'
'Aubert, Flavien'
'D'Al\'eo, Anthony'
'Rabiller, Philippe'
'Maury, Olivier'
_publ_section_title
;
 Tricaesium
 tris(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)lutetium(III)
 octahydrate
;
_journal_coeditor_code           DN2357
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1280
_journal_page_last               m1281
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.0406
_cell_length_b                   17.8109
_cell_length_c                   18.4221
_exptl_crystal_F_000             2312.00
_reflns_d_resolution_high        0.7828
_[local]_cod_data_source_file    dn2357Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' I in space group C 2 2 21'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            953.50
_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, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, 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 72683.09 87062.00 1842.37 o
4 0 0 909154.19 931752.00 13643.84 o
6 0 0 103923.52 104546.66 2161.28 o
8 0 0 209167.39 219752.73 3756.24 o
3 1 0 17123.82 18729.58 255.74 o
5 1 0 28482.80 30112.25 390.44 o
7 1 0 4959.86 5206.51 85.67 o
9 1 0 2048.65 2705.75 171.47 o
2 2 0 518946.47 540374.69 3355.26 o
4 2 0 119968.24 132289.55 1865.17 o
6 2 0 308119.63 308488.66 5426.44 o
8 2 0 52810.52 56836.97 788.45 o
1 3 0 22601.76 23316.21 140.99 o
3 3 0 2552.42 4342.10 88.15 o
5 3 0 4133.39 4834.44 147.28 o
7 3 0 2097.55 2659.97 93.07 o
9 3 0 986.86 1264.73 153.90 o
0 4 0 430588.75 440500.31 5851.58 o
2 4 0 148538.22 161293.08 8196.47 o
4 4 0 358575.91 372712.56 4450.38 o
6 4 0 117314.92 127550.84 976.01 o
8 4 0 165902.31 169819.47 1835.35 o
1 5 0 13634.86 16199.14 144.82 o
3 5 0 7010.78 7240.59 160.40 o
5 5 0 96.16 1223.39 161.09 o
7 5 0 10929.22 12223.76 202.88 o
9 5 0 2472.27 2126.89 151.36 o
0 6 0 28926.28 31234.26 258.66 o
2 6 0 713629.94 784199.88 7349.06 o
4 6 0 77298.79 83041.93 668.61 o
6 6 0 306072.69 319171.88 1801.46 o
8 6 0 69661.87 70384.42 815.26 o
10 6 0 83487.55 84367.38 922.13 o
12 6 0 33815.80 34401.34 500.31 o
1 7 0 2899.67 3100.55 75.82 o
3 7 0 49147.64 51257.39 386.74 o
5 7 0 6602.68 7644.41 297.60 o
7 7 0 2803.41 3084.28 95.55 o
9 7 0 8044.25 8309.35 143.03 o
11 7 0 191.21 590.04 365.43 o
0 8 0 190427.80 203523.81 1944.25 o
2 8 0 13196.64 16728.31 275.46 o
4 8 0 154463.44 162110.28 1068.88 o
6 8 0 49795.20 52461.73 320.23 o
8 8 0 117696.10 118228.09 1044.09 o
10 8 0 16308.64 15249.61 381.93 o
12 8 0 49792.95 52718.32 600.31 o
1 9 0 20791.08 22488.38 195.86 o
3 9 0 4427.18 4582.60 77.18 o
5 9 0 1309.04 1663.46 114.74 o
7 9 0 771.69 1863.33 147.83 o
9 9 0 1777.06 1304.45 141.69 o
11 9 0 1248.29 1163.22 388.18 o
0 10 0 98173.46 103458.05 894.78 o
2 10 0 84825.68 88669.79 637.52 o
4 10 0 36160.51 37605.72 283.57 o
6 10 0 68857.02 70618.53 310.25 o
8 10 0 12088.15 12865.03 143.43 o
10 10 0 38171.66 38478.77 498.54 o
1 11 0 14055.38 15177.08 135.28 o
3 11 0 5067.27 6085.16 65.33 o
5 11 0 12466.09 12845.94 105.36 o
7 11 0 6652.21 7305.74 110.13 o
9 11 0 2825.73 3049.55 151.05 o
11 11 0 1812.87 2035.18 305.12 o
0 12 0 130293.63 143249.36 1164.54 o
2 12 0 4810.95 6611.52 146.86 o
4 12 0 57598.45 61108.56 353.19 o
6 12 0 5951.59 6370.10 148.50 o
8 12 0 27047.01 27204.00 267.70 o
10 12 0 11197.65 10555.29 254.22 o
1 13 0 16119.85 16961.76 146.39 o
3 13 0 13980.45 14911.71 91.02 o
5 13 0 12440.84 11952.78 105.12 o
7 13 0 22.16 332.65 91.65 o
9 13 0 8102.98 7734.91 163.98 o
0 14 0 6355.77 6959.82 214.66 o
2 14 0 16368.74 19432.99 129.52 o
4 14 0 5277.75 5913.27 171.94 o
6 14 0 11411.82 11567.84 102.43 o
8 14 0 3979.71 4207.10 109.04 o
10 14 0 11267.89 10285.43 396.75 o
1 15 0 8108.33 8585.71 98.64 o
3 15 0 5145.21 5324.34 78.56 o
5 15 0 4426.56 5029.76 76.65 o
7 15 0 10793.06 10411.49 93.72 o
9 15 0 1428.07 1658.37 151.02 o
0 16 0 4778.66 5387.15 126.61 o
2 16 0 2861.66 3672.99 103.28 o
4 16 0 5094.13 5431.97 73.14 o
6 16 0 1372.46 2609.27 217.80 o
8 16 0 10480.69 10512.04 162.85 o
1 17 0 10023.81 9937.40 105.85 o
3 17 0 44.93 292.63 62.34 o
5 17 0 6533.39 6954.57 101.06 o
7 17 0 703.72 1030.50 79.05 o
0 18 0 3360.93 4966.77 125.86 o
2 18 0 1720.29 2217.41 62.27 o
4 18 0 384.85 1793.43 130.95 o
6 18 0 1160.84 1016.39 75.40 o
1 19 0 7090.71 7032.80 69.07 o
3 19 0 16340.94 16136.32 102.66 o
5 19 0 705.48 906.95 72.14 o
7 19 0 7325.15 7279.90 142.33 o
0 20 0 518.94 611.13 96.88 o
2 20 0 352.63 1151.56 87.25 o
4 20 0 943.84 1293.69 77.41 o
6 20 0 1899.95 2472.58 144.20 o
1 21 0 5465.88 5643.28 92.18 o
3 21 0 5098.90 5244.80 94.60 o
0 22 0 2420.83 1891.16 136.64 o
2 22 0 322.93 922.88 77.61 o
2 0 1 6954.22 6845.33 90.63 o
4 0 1 8715.82 10782.12 289.44 o
6 0 1 1906.59 2906.03 267.84 o
8 0 1 856.20 5323.03 1335.09 o
-9 1 1 35184.76 35886.44 1698.48 o
-7 1 1 50330.74 48627.94 570.45 o
-5 1 1 36563.84 34280.24 459.31 o
-3 1 1 86037.23 90183.17 1208.21 o
3 1 1 80931.98 84209.95 1196.23 o
5 1 1 40284.83 38864.08 468.52 o
7 1 1 48903.11 46271.72 561.05 o
9 1 1 36543.48 36837.79 2038.83 o
-8 2 1 5792.77 6672.65 236.62 o
-6 2 1 3003.84 5067.69 553.01 o
-4 2 1 15194.70 15687.17 159.43 o
-2 2 1 3705.14 3637.80 69.72 o
2 2 1 3815.18 3533.00 117.69 o
4 2 1 14580.48 14949.77 266.09 o
6 2 1 3282.50 6262.07 1065.15 o
8 2 1 5895.18 6911.57 224.33 o
-9 3 1 35912.81 34529.89 605.06 o
-7 3 1 45695.16 43008.33 781.64 o
-5 3 1 83029.32 81128.48 766.40 o
-3 3 1 62222.29 60410.32 1150.14 o
-1 3 1 54466.16 57997.79 320.67 o
1 3 1 50214.45 54412.50 831.07 o
3 3 1 65626.27 67239.72 396.93 o
5 3 1 80839.66 79027.70 893.13 o
7 3 1 48282.59 47335.02 631.65 o
9 3 1 33376.06 31803.36 847.24 o
-8 4 1 14603.77 15313.49 691.28 o
-6 4 1 33789.05 35007.40 465.44 o
-4 4 1 21879.46 22755.11 243.78 o
-2 4 1 73730.20 81285.33 582.53 o
0 4 1 53268.77 49732.75 425.26 o
2 4 1 74318.09 82245.41 1225.18 o
4 4 1 21813.24 24068.78 360.13 o
6 4 1 33947.50 35958.58 429.81 o
8 4 1 14975.34 16860.34 793.36 o
-9 5 1 16024.54 15709.60 187.14 o
-7 5 1 61652.51 62311.92 460.56 o
-5 5 1 74822.48 74303.73 422.41 o
-3 5 1 74862.29 74826.89 443.85 o
-1 5 1 59324.95 60355.31 455.81 o
1 5 1 63076.41 64360.89 547.91 o
3 5 1 69848.91 70813.71 974.74 o
5 5 1 75919.19 76604.16 473.65 o
7 5 1 58601.37 58784.27 547.48 o
9 5 1 16562.86 16614.10 338.17 o
-10 6 1 5798.19 6824.18 310.62 o
-8 6 1 27779.37 29566.49 485.84 o
-6 6 1 16060.00 18283.29 585.37 o
-4 6 1 66919.61 67379.57 322.45 o
-2 6 1 43615.88 44894.15 316.66 o
0 6 1 144554.45 157092.83 1325.16 o
2 6 1 44838.10 46667.21 573.69 o
4 6 1 67343.55 68981.48 558.17 o
6 6 1 16061.18 20830.41 1572.71 o
8 6 1 26824.00 29166.07 253.37 o
10 6 1 5559.84 5486.50 425.09 o
12 6 1 10603.56 11586.12 401.85 o
-11 7 1 15778.45 17622.34 398.27 o
-9 7 1 34690.70 34308.59 297.26 o
-7 7 1 34262.58 34079.75 295.93 o
-5 7 1 87502.44 87644.30 329.73 o
-3 7 1 27928.63 26436.32 312.32 o
-1 7 1 65371.45 65067.80 431.86 o
1 7 1 63426.10 63399.63 647.81 o
3 7 1 29234.43 27926.23 279.71 o
5 7 1 85192.96 85772.95 416.07 o
7 7 1 34897.15 34255.92 289.91 o
9 7 1 33557.04 33387.50 484.17 o
11 7 1 15636.50 16997.35 409.75 o
-10 8 1 23317.82 23567.12 442.32 o
-8 8 1 3901.07 5479.52 268.56 o
-6 8 1 79235.61 80959.35 515.54 o
-4 8 1 12016.26 12393.62 115.53 o
-2 8 1 107603.84 109740.39 610.66 o
0 8 1 19167.93 19763.09 159.68 o
2 8 1 110711.86 113300.47 985.39 o
4 8 1 11633.59 13129.59 321.64 o
6 8 1 79096.80 81600.23 592.78 o
8 8 1 3956.08 6212.67 452.47 o
10 8 1 23175.16 23259.14 426.09 o
-11 9 1 22379.93 24738.52 456.09 o
-9 9 1 11124.60 11383.29 167.95 o
-7 9 1 50112.83 49799.54 418.06 o
-5 9 1 35191.80 35375.84 249.74 o
-3 9 1 44295.51 42545.82 202.93 o
-1 9 1 58057.05 57249.38 391.23 o
1 9 1 58904.00 58004.00 403.31 o
3 9 1 42755.96 41367.96 318.30 o
5 9 1 34973.53 34508.02 247.93 o
7 9 1 48051.42 47510.13 335.76 o
9 9 1 11095.92 11618.49 272.94 o
11 9 1 20747.79 22526.93 459.99 o
-10 10 1 5388.96 5305.73 192.09 o
-8 10 1 43068.78 43849.15 467.85 o
-6 10 1 20240.19 20223.46 259.71 o
-4 10 1 114721.27 115077.15 754.96 o
-2 10 1 31009.50 32064.75 149.98 o
0 10 1 188141.45 194209.81 1288.46 o
2 10 1 30229.04 31552.42 223.54 o
4 10 1 114435.48 116533.81 911.79 o
6 10 1 19500.57 20419.56 191.32 o
8 10 1 43401.65 44440.80 523.90 o
10 10 1 5377.13 5356.73 216.08 o
-11 11 1 11821.21 12514.06 753.65 o
-9 11 1 19259.72 19473.50 243.79 o
-7 11 1 16343.11 16400.05 164.66 o
-5 11 1 32577.84 32021.67 205.29 o
-3 11 1 42537.57 40894.97 340.98 o
-1 11 1 56381.81 57035.50 274.65 o
1 11 1 54766.69 55872.71 362.02 o
3 11 1 43682.36 42026.35 182.01 o
5 11 1 28608.55 28839.41 193.19 o
7 11 1 16303.20 16273.97 118.14 o
9 11 1 17100.96 17842.21 270.14 o
11 11 1 11551.42 11988.60 539.51 o
-10 12 1 25249.64 26818.44 488.62 o
-8 12 1 7734.21 7914.98 112.49 o
-6 12 1 70674.20 70866.02 430.50 o
-4 12 1 12701.91 13072.31 85.05 o
-2 12 1 102672.70 104834.93 406.85 o
0 12 1 17087.66 18308.20 143.85 o
2 12 1 101032.52 103197.73 462.95 o
4 12 1 12436.17 13119.45 176.26 o
6 12 1 69787.47 70687.55 505.31 o
8 12 1 7998.20 8244.75 128.26 o
10 12 1 24893.52 26086.88 579.50 o
-9 13 1 14177.59 14698.60 226.05 o
-7 13 1 11544.39 11508.24 115.97 o
-5 13 1 28909.07 29096.53 159.19 o
-3 13 1 22007.90 21226.86 99.21 o
-1 13 1 45684.87 45718.47 253.56 o
1 13 1 46634.00 45424.66 328.80 o
3 13 1 21012.93 20532.20 109.80 o
5 13 1 29447.59 29439.40 197.98 o
7 13 1 10458.38 10720.61 113.37 o
9 13 1 14069.50 14791.13 269.97 o
-10 14 1 2612.29 3019.24 200.29 o
-8 14 1 40069.20 40049.67 386.12 o
-6 14 1 5957.99 6267.33 123.11 o
-4 14 1 63711.16 63479.11 267.61 o
-2 14 1 7897.95 8173.84 85.95 o
0 14 1 70882.27 72058.84 274.30 o
2 14 1 7495.52 7693.34 79.54 o
4 14 1 62762.95 62329.02 362.82 o
6 14 1 6018.61 6258.35 84.94 o
8 14 1 40171.95 39926.79 294.71 o
10 14 1 2631.46 2900.42 181.49 o
-9 15 1 17526.82 18062.48 259.85 o
-7 15 1 11637.51 12083.17 115.23 o
-5 15 1 30064.91 29229.71 301.12 o
-3 15 1 20012.63 20559.81 114.96 o
-1 15 1 30253.57 30304.63 149.10 o
1 15 1 30856.31 31455.77 139.58 o
3 15 1 19416.13 19453.41 102.56 o
5 15 1 29532.27 29398.82 141.72 o
7 15 1 11436.17 11972.50 107.90 o
9 15 1 16717.18 17574.03 295.60 o
-8 16 1 1332.40 1641.82 117.88 o
-6 16 1 35727.12 36254.96 168.09 o
-4 16 1 1388.43 2362.51 105.10 o
-2 16 1 53593.81 53923.25 227.78 o
0 16 1 6150.74 7009.45 99.73 o
2 16 1 54047.39 54701.52 225.35 o
4 16 1 1331.21 2042.09 60.74 o
6 16 1 35392.88 35513.95 210.64 o
8 16 1 1270.28 1576.56 108.64 o
-7 17 1 12390.13 12595.82 117.28 o
-5 17 1 16371.55 16987.50 99.93 o
-3 17 1 8276.83 8435.34 62.03 o
-1 17 1 18646.76 19114.53 107.80 o
1 17 1 19455.62 19756.41 82.59 o
3 17 1 7671.72 7856.65 61.77 o
5 17 1 16363.33 16852.69 94.40 o
7 17 1 12484.13 12733.80 92.18 o
-6 18 1 220.37 1546.79 198.90 o
-4 18 1 25510.20 26643.69 124.20 o
-2 18 1 1797.41 2967.20 125.10 o
0 18 1 34243.73 35026.96 145.02 o
2 18 1 1844.60 2578.18 64.15 o
4 18 1 25923.32 26620.64 164.55 o
6 18 1 226.84 768.78 75.68 o
-7 19 1 15788.43 15951.58 137.09 o
-5 19 1 9679.06 9606.33 76.97 o
-3 19 1 18021.76 18751.14 96.37 o
-1 19 1 7765.46 8599.42 71.45 o
1 19 1 7757.98 8638.63 67.47 o
3 19 1 18098.39 18707.52 84.28 o
5 19 1 9365.11 9330.06 80.95 o
7 19 1 16139.98 16127.11 197.06 o
-6 20 1 12816.57 13483.48 170.63 o
-4 20 1 720.61 3082.43 267.51 o
-2 20 1 15854.12 16810.53 91.08 o
0 20 1 10.04 1379.43 105.17 o
2 20 1 15621.69 16271.47 92.85 o
4 20 1 659.69 2024.77 86.20 o
6 20 1 12709.41 12875.59 169.38 o
-3 21 1 16318.23 16660.89 107.24 o
-1 21 1 10067.69 11498.75 105.95 o
1 21 1 9678.48 10898.72 105.15 o
3 21 1 16504.63 16686.50 114.55 o
-2 22 1 1735.39 4243.77 217.30 o
0 22 1 5720.89 6222.47 119.21 o
2 22 1 1780.45 3877.82 155.14 o
2 0 2 1021.62 1292.21 48.37 o
4 0 2 100714.13 101043.89 1064.71 o
6 0 2 2395.23 2179.03 57.96 o
8 0 2 12350.76 11961.42 208.03 o
10 0 2 3894.96 3824.72 390.53 o
-9 1 2 6049.35 6429.17 347.64 o
-7 1 2 4971.64 5494.79 100.70 o
-5 1 2 248.15 1133.65 54.39 o
-3 1 2 4136.74 4977.70 68.80 o
-1 1 2 1847.26 2653.25 51.57 o
1 1 2 1845.71 2614.96 62.21 o
3 1 2 4142.83 4874.97 55.54 o
5 1 2 187.64 1220.25 52.89 o
7 1 2 5016.92 5220.90 110.35 o
9 1 2 5949.01 6777.81 194.69 o
-10 2 2 9448.80 9026.32 246.59 o
-8 2 2 3722.64 3828.87 111.64 o
-6 2 2 30314.54 29334.73 553.31 o
-4 2 2 9288.91 7906.88 97.72 o
-2 2 2 31316.67 28536.62 239.92 o
0 2 2 25423.07 26360.58 283.25 o
2 2 2 31324.06 27393.01 555.51 o
4 2 2 9821.59 8155.40 130.49 o
6 2 2 30383.86 29272.34 411.55 o
8 2 2 4647.33 4776.66 101.48 o
10 2 2 9391.25 8419.87 419.25 o
-11 3 2 702.79 1242.16 327.74 o
-9 3 2 7533.74 7440.47 245.25 o
-7 3 2 1403.87 2481.64 91.28 o
-5 3 2 2092.36 2578.24 88.74 o
-3 3 2 14242.16 16659.31 171.33 o
-1 3 2 5464.39 7468.75 59.75 o
1 3 2 5353.44 7424.09 120.68 o
3 3 2 14152.48 16674.87 127.43 o
5 3 2 1814.07 2466.98 97.87 o
7 3 2 1429.94 2685.38 129.20 o
9 3 2 7237.42 7773.85 195.75 o
-10 4 2 4489.37 4356.50 438.31 o
-8 4 2 11364.33 10770.39 238.43 o
-6 4 2 13951.39 14681.84 186.70 o
-4 4 2 10435.21 8906.65 154.38 o
-2 4 2 1556.41 2903.37 69.78 o
0 4 2 23696.39 21987.25 224.03 o
2 4 2 2962.88 4583.02 100.23 o
4 4 2 10455.35 8992.18 92.34 o
6 4 2 14436.09 15061.36 212.65 o
8 4 2 11438.55 10631.03 168.01 o
-9 5 2 2481.98 2535.41 131.26 o
-7 5 2 17313.29 17507.60 167.59 o
-5 5 2 164.79 823.48 74.94 o
-3 5 2 25911.74 26945.30 179.14 o
-1 5 2 3024.64 3679.02 78.02 o
1 5 2 3121.01 3634.13 91.82 o
3 5 2 26146.38 27012.50 472.71 o
5 5 2 191.01 1231.30 162.04 o
7 5 2 17354.88 17733.62 308.77 o
9 5 2 2364.16 2565.04 153.21 o
-12 6 2 5420.98 5474.74 369.23 o
-10 6 2 619.86 635.32 269.70 o
-8 6 2 10386.56 11250.84 167.05 o
-6 6 2 3414.61 3642.30 102.70 o
-4 6 2 29473.08 30470.86 178.84 o
-2 6 2 47330.23 50800.84 300.85 o
0 6 2 45717.99 45599.77 462.88 o
2 6 2 47315.83 50904.34 783.02 o
4 6 2 29546.02 30590.37 260.75 o
6 6 2 3307.26 3749.32 100.67 o
8 6 2 10952.46 11959.74 146.05 o
10 6 2 324.59 92.26 304.19 o
-9 7 2 3607.11 4298.26 239.55 o
-7 7 2 3118.12 3512.72 89.58 o
-5 7 2 6863.32 6519.46 92.15 o
-3 7 2 2170.11 2190.57 59.63 o
-1 7 2 20282.56 21215.20 226.76 o
1 7 2 20370.94 21353.43 266.42 o
3 7 2 2266.80 2503.70 68.28 o
5 7 2 6728.95 6858.64 146.39 o
7 7 2 3154.37 3873.85 147.65 o
9 7 2 3727.09 4497.92 146.03 o
11 7 2 119.04 222.65 367.14 o
-10 8 2 9972.92 11518.82 234.65 o
-8 8 2 896.73 1271.00 127.90 o
-6 8 2 33332.54 34669.10 204.81 o
-4 8 2 3783.09 4074.38 55.26 o
-2 8 2 38872.18 37922.28 202.80 o
0 8 2 2132.57 3196.71 52.99 o
2 8 2 40873.23 40241.03 458.42 o
4 8 2 2761.30 3062.08 67.22 o
6 8 2 34413.95 36868.67 213.66 o
8 8 2 821.73 1395.85 106.34 o
10 8 2 10076.54 11452.00 433.38 o
-9 9 2 1822.93 2106.29 149.21 o
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