#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228026.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228026_Fobs
loop_
_publ_author_name
'Nakabayashi, Koji'
'Ohkoshi, Shin-ichi'
_publ_section_title
;
 Poly[[hexaaquatris[\m~2~-2,5-dihydroxy-1,4-benzoquinonato(2{-})]diholmium(III)]
 octadecahydrate]
;
_journal_coeditor_code           TK2691
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1300
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.1406
_cell_length_b                   14.1406
_cell_length_c                   18.0629
_exptl_crystal_F_000             1608.00
_reflns_d_resolution_high        0.7704
_[local]_cod_data_source_file    tk2691Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  071211_HoTHB1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            475.64
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
0 3 0 20874.12 15304.50 101.25 o
-2 4 0 101801.17 107355.17 659.23 o
-4 5 0 90055.52 88705.31 430.56 o
-1 5 0 79226.73 76774.76 826.73 o
-3 6 0 68202.88 67858.97 358.12 o
0 6 0 147083.42 152724.17 1107.76 o
-5 7 0 60800.90 62371.45 323.07 o
-2 7 0 119595.23 119380.45 639.26 o
-7 8 0 98531.99 99831.70 744.03 o
-4 8 0 26005.86 26006.03 158.29 o
-1 8 0 159036.66 159327.31 1222.48 o
-6 9 0 59460.73 58753.31 336.58 o
-3 9 0 68693.98 67849.33 559.35 o
0 9 0 51786.21 52847.75 444.17 o
-8 10 0 85777.16 83954.33 620.29 o
-5 10 0 36062.41 35495.67 230.04 o
-2 10 0 38360.64 39120.09 334.60 o
-10 11 0 52328.20 52269.93 477.66 o
-7 11 0 38683.23 37586.92 243.71 o
-4 11 0 37037.46 35811.01 447.41 o
-1 11 0 43803.98 42299.77 396.48 o
-9 12 0 27104.94 27612.81 290.05 o
-6 12 0 34931.02 33998.03 334.05 o
-3 12 0 38517.23 37921.50 446.10 o
0 12 0 38964.40 40209.65 493.86 o
-11 13 0 15184.11 15736.23 236.00 o
-8 13 0 16531.95 16718.97 182.26 o
-5 13 0 50671.07 48459.96 385.90 o
-2 13 0 13310.86 13354.31 226.76 o
-13 14 0 24872.05 25793.56 370.76 o
-10 14 0 28201.90 27179.99 393.10 o
-7 14 0 32730.15 32106.04 437.45 o
-4 14 0 13899.83 14701.58 242.22 o
-1 14 0 18163.97 19051.35 304.84 o
-12 15 0 9071.41 8956.70 224.81 o
-9 15 0 29807.84 29224.34 647.40 o
-6 15 0 24927.54 25698.71 310.58 o
-3 15 0 16699.71 16795.20 262.32 o
0 15 0 20195.96 20500.59 365.04 o
-14 16 0 15565.73 15418.48 438.67 o
-11 16 0 25078.68 24873.80 494.09 o
-8 16 0 21788.11 20130.91 622.28 o
-5 16 0 21521.67 21745.84 304.45 o
-2 16 0 11492.42 11395.79 284.49 o
-13 17 0 9121.32 9267.85 335.08 o
-10 17 0 23230.02 23974.29 520.87 o
-7 17 0 18647.81 19229.06 537.14 o
-4 17 0 18341.82 18821.13 364.54 o
-12 18 0 12558.10 12577.37 508.38 o
-9 18 0 18451.29 20152.54 430.00 o
-6 18 0 11846.07 11716.43 330.24 o
-3 2 1 8672.03 9278.30 44.85 o
0 2 1 5617.55 2057.24 17.31 o
-5 3 1 22591.58 25519.46 127.80 o
-2 3 1 668.56 1505.03 26.46 o
1 3 1 35609.34 41792.09 197.61 o
-7 4 1 1232.47 1562.10 39.80 o
-4 4 1 1094.98 867.16 43.63 o
-1 4 1 170.72 831.72 19.73 o
2 4 1 5718.73 8289.46 77.90 o
-9 5 1 2056.27 2141.58 61.20 o
-6 5 1 1071.26 1414.91 45.58 o
-3 5 1 11946.01 12791.49 71.26 o
0 5 1 186.31 169.70 15.11 o
3 5 1 207.37 456.87 33.40 o
-11 6 1 1277.80 1322.36 43.75 o
-8 6 1 1843.03 2412.43 61.49 o
-5 6 1 1291.67 1718.36 22.86 o
-2 6 1 97003.16 102334.13 596.27 o
1 6 1 12632.73 10892.83 109.54 o
4 6 1 438.67 327.52 26.31 o
-13 7 1 100.26 79.54 31.31 o
-10 7 1 2042.84 2143.84 101.32 o
-7 7 1 1709.84 1762.94 49.40 o
-4 7 1 12631.45 12834.43 106.58 o
-1 7 1 43.13 127.63 15.90 o
2 7 1 240.53 408.10 24.01 o
5 7 1 5952.01 6018.26 87.07 o
-15 8 1 1.19 52.26 31.19 o
-12 8 1 88.38 172.71 41.73 o
-9 8 1 1048.52 1206.81 69.68 o
-6 8 1 10.99 82.02 27.80 o
-3 8 1 2118.04 2131.83 39.30 o
0 8 1 234.35 321.67 40.73 o
3 8 1 379.51 389.59 34.73 o
6 8 1 623.95 614.80 48.71 o
-17 9 1 350.30 411.01 83.09 o
-14 9 1 386.55 340.55 79.21 o
-11 9 1 103.03 214.55 44.83 o
-8 9 1 987.76 1121.30 51.31 o
-5 9 1 8185.84 7885.50 74.90 o
-2 9 1 6632.43 6801.48 156.27 o
1 9 1 6600.24 6657.55 111.13 o
4 9 1 2473.91 2374.68 104.43 o
7 9 1 277.48 217.37 44.03 o
-16 10 1 305.30 484.95 84.02 o
-13 10 1 1917.32 2216.79 105.33 o
-10 10 1 1644.58 1402.87 71.37 o
-7 10 1 2672.87 2614.59 53.50 o
-4 10 1 269.97 262.36 27.52 o
-1 10 1 1244.38 1571.03 75.99 o
2 10 1 7133.80 7377.27 148.58 o
5 10 1 415.23 496.99 65.66 o
8 10 1 126.52 162.69 107.25 o
-18 11 1 12.78 77.23 78.23 o
-15 11 1 1450.70 1492.14 135.95 o
-12 11 1 3601.33 3753.58 116.30 o
-9 11 1 1563.11 1468.33 63.56 o
-6 11 1 4328.72 4349.94 71.97 o
-3 11 1 107.45 37.13 13.21 o
0 11 1 116.70 138.99 50.53 o
3 11 1 586.85 559.64 94.57 o
6 11 1 205.49 259.23 77.03 o
-17 12 1 48.05 185.03 102.42 o
-14 12 1 373.79 312.09 68.21 o
-11 12 1 1132.83 1098.57 79.97 o
-8 12 1 774.84 895.68 64.45 o
-5 12 1 1052.72 793.89 58.44 o
-2 12 1 1204.72 1341.13 83.62 o
1 12 1 225.49 243.84 68.11 o
4 12 1 68.42 79.84 63.85 o
-16 13 1 113.62 160.85 80.99 o
-13 13 1 382.25 428.83 75.12 o
-10 13 1 5679.33 5541.33 137.53 o
-7 13 1 3320.46 3201.71 84.85 o
-4 13 1 2718.95 2386.44 99.23 o
-1 13 1 35.16 71.78 51.71 o
2 13 1 94.90 232.38 79.83 o
-15 14 1 324.48 631.66 192.83 o
-12 14 1 412.24 498.16 91.77 o
-9 14 1 1268.92 1080.80 73.48 o
-6 14 1 173.99 247.58 35.80 o
-3 14 1 1868.42 1778.20 114.39 o
0 14 1 567.02 653.36 97.81 o
3 14 1 119.24 185.70 93.84 o
-14 15 1 52.25 208.01 76.29 o
-11 15 1 6.70 42.76 54.08 o
-8 15 1 7.36 71.66 41.25 o
-5 15 1 191.83 233.58 64.04 o
-2 15 1 329.40 366.22 81.83 o
1 15 1 190.47 301.77 93.31 o
-13 16 1 638.14 645.91 115.80 o
-10 16 1 44.11 143.69 65.38 o
-7 16 1 77.68 175.68 62.25 o
-4 16 1 73.67 72.34 66.75 o
-1 16 1 0.49 108.95 82.26 o
-12 17 1 63.16 140.35 78.16 o
-9 17 1 117.02 360.66 97.50 o
-6 17 1 595.69 583.38 98.30 o
-3 17 1 22.25 40.50 71.29 o
-11 18 1 15.65 -63.86 101.56 o
-8 18 1 105.03 179.70 101.30 o
-2 2 2 104560.83 115540.84 673.18 o
1 2 2 211050.48 258198.13 7405.69 o
-4 3 2 64536.86 67336.35 303.54 o
-1 3 2 92935.59 104192.54 553.71 o
2 3 2 34610.18 28469.35 203.00 o
-6 4 2 56717.80 55563.85 268.66 o
-3 4 2 126081.92 133452.91 739.32 o
0 4 2 97544.70 92305.14 513.04 o
3 4 2 111574.98 108675.87 634.51 o
-8 5 2 36128.14 35126.44 188.23 o
-5 5 2 167986.66 174339.08 1070.09 o
-2 5 2 59094.21 61865.81 340.00 o
1 5 2 135443.80 138639.47 865.83 o
4 5 2 41471.04 39539.11 251.48 o
-10 6 2 53967.12 52564.24 304.39 o
-7 6 2 65095.04 65647.50 429.21 o
-4 6 2 101181.59 102570.95 533.08 o
-1 6 2 147070.28 146696.70 866.83 o
2 6 2 87464.30 90639.23 539.39 o
5 6 2 56353.84 53389.01 368.25 o
-12 7 2 38625.94 38502.35 347.74 o
-9 7 2 83359.57 82605.60 580.11 o
-6 7 2 128902.96 125342.55 833.86 o
-3 7 2 28302.60 28461.41 165.66 o
0 7 2 85951.86 86813.81 505.64 o
3 7 2 48466.89 46929.23 305.06 o
6 7 2 35045.84 34198.46 310.33 o
-14 8 2 29897.97 29737.80 294.94 o
-11 8 2 47723.69 48300.66 414.28 o
-8 8 2 74458.45 72662.78 551.37 o
-5 8 2 41718.32 38933.82 234.94 o
-2 8 2 66260.31 64477.72 375.83 o
1 8 2 83105.30 84455.48 518.19 o
4 8 2 16805.18 16931.38 149.02 o
7 8 2 27292.24 26415.47 386.24 o
-16 9 2 20085.37 20455.08 370.66 o
-13 9 2 26313.12 26733.28 401.06 o
-10 9 2 49216.37 50024.28 412.70 o
-7 9 2 71497.65 69686.69 413.33 o
-4 9 2 42876.13 42005.76 310.48 o
-1 9 2 77784.73 77730.47 466.33 o
2 9 2 23302.57 23785.79 241.81 o
5 9 2 22845.93 22085.08 438.39 o
8 9 2 18226.42 19358.10 475.87 o
-18 10 2 12398.25 13653.11 431.94 o
-15 10 2 25310.14 26282.12 345.87 o
-12 10 2 24612.95 23900.71 278.17 o
-9 10 2 44326.46 41834.61 360.28 o
-6 10 2 51130.67 51406.89 321.99 o
-3 10 2 49042.55 49437.15 310.02 o
0 10 2 42596.23 41590.56 385.93 o
3 10 2 27516.55 27241.40 398.64 o
6 10 2 25648.17 25812.17 1009.88 o
-17 11 2 16468.24 16553.41 432.40 o
-14 11 2 11785.66 12008.65 217.26 o
-11 11 2 61676.34 63214.91 587.86 o
-8 11 2 39068.40 37373.72 604.90 o
-5 11 2 73712.12 74179.87 484.32 o
-2 11 2 26358.08 27106.74 274.61 o
1 11 2 44287.48 43376.96 429.71 o
4 11 2 19297.40 19186.72 292.42 o
7 11 2 13344.46 13415.59 516.99 o
-16 12 2 19848.88 20454.79 379.69 o
-13 12 2 24965.16 25259.89 344.96 o
-10 12 2 19334.15 18626.20 244.37 o
-7 12 2 43160.71 43073.62 382.74 o
-4 12 2 40852.11 38390.95 350.96 o
-1 12 2 35322.62 34493.85 372.23 o
2 12 2 22292.09 23006.52 334.57 o
5 12 2 17191.66 16281.46 559.05 o
-15 13 2 19416.18 19403.22 368.96 o
-12 13 2 24068.14 23986.48 312.34 o
-9 13 2 24942.61 25290.27 298.09 o
-6 13 2 37296.23 36044.70 427.64 o
-3 13 2 21752.31 22123.86 265.57 o
0 13 2 30061.21 30554.27 398.95 o
3 13 2 8407.55 8009.21 223.11 o
-17 14 2 15598.77 15860.72 382.94 o
-14 14 2 15589.11 16053.52 310.12 o
-11 14 2 17021.40 16707.24 257.45 o
-8 14 2 27457.84 26293.06 370.55 o
-5 14 2 15520.50 14338.32 399.01 o
-2 14 2 26761.21 26906.84 365.20 o
1 14 2 17789.21 17902.19 322.42 o
-16 15 2 13733.92 13668.49 351.81 o
-13 15 2 18819.02 19098.57 335.39 o
-10 15 2 27190.14 27049.79 382.74 o
-7 15 2 19231.44 18559.02 352.07 o
-4 15 2 13767.08 14195.72 226.76 o
-1 15 2 12219.56 12186.49 272.03 o
-15 16 2 11474.99 11669.95 341.33 o
-12 16 2 18815.37 18966.12 451.70 o
-9 16 2 24354.66 23523.19 544.24 o
-6 16 2 23410.54 24026.64 341.60 o
-3 16 2 12169.24 12421.82 276.86 o
-14 17 2 12797.04 13190.10 341.43 o
-11 17 2 15804.06 15368.38 536.25 o
-8 17 2 16558.20 17387.66 357.12 o
-5 17 2 18652.67 18862.49 333.57 o
-10 18 2 16121.59 16491.87 402.67 o
-7 18 2 15565.00 16482.41 408.33 o
0 0 3 21074.04 10889.83 149.04 o
1 1 3 1336.56 2910.59 53.94 o
-1 2 3 19753.08 17580.02 79.23 o
2 2 3 6180.17 8314.22 58.95 o
-3 3 3 1102.44 1905.01 37.74 o
0 3 3 11434.84 10781.57 67.98 o
3 3 3 941.24 859.97 27.45 o
-5 4 3 1451.21 2276.57 39.45 o
-2 4 3 275.39 233.59 15.86 o
1 4 3 84.89 131.92 18.77 o
4 4 3 21167.56 19968.78 145.85 o
-7 5 3 317.80 712.09 49.20 o
-4 5 3 1184.30 1051.59 27.01 o
-1 5 3 5098.61 7079.87 65.56 o
2 5 3 1194.37 1635.62 61.51 o
5 5 3 1695.69 1487.20 50.83 o
-9 6 3 314.89 307.18 23.56 o
-6 6 3 14251.36 13782.82 100.23 o
-3 6 3 99.21 306.65 18.23 o
0 6 3 18.62 93.22 17.85 o
3 6 3 3736.73 3832.63 75.83 o
6 6 3 2405.63 2489.82 59.06 o
-11 7 3 605.77 652.61 47.67 o
-8 7 3 521.90 534.53 38.14 o
-5 7 3 113.91 418.15 20.68 o
-2 7 3 7300.94 6770.29 92.40 o
1 7 3 23.20 78.13 21.93 o
4 7 3 1963.52 1914.07 52.89 o
7 7 3 220.18 191.31 36.88 o
-13 8 3 1111.82 1047.00 67.60 o
-10 8 3 297.98 352.92 41.86 o
-7 8 3 1221.11 1404.48 61.73 o
-4 8 3 299.27 411.68 29.07 o
-1 8 3 444.15 218.48 31.24 o
2 8 3 2804.12 2814.69 87.18 o
5 8 3 742.13 1035.58 61.04 o
8 8 3 72.16 140.54 65.29 o
-15 9 3 15.26 68.54 51.45 o
-12 9 3 51.17 55.02 35.90 o
-9 9 3 1289.76 1267.13 69.69 o
-6 9 3 6480.78 6249.15 107.88 o
-3 9 3 50.14 96.75 24.54 o
0 9 3 4961.61 4703.05 84.97 o
3 9 3 3058.67 3195.04 76.60 o
6 9 3 38.12 90.28 41.93 o
9 9 3 59.86 156.52 125.84 o
-17 10 3 65.17 60.68 71.30 o
-14 10 3 3631.77 3883.03 156.76 o
-11 10 3 13.78 -43.86 43.86 o
-8 10 3 1676.64 1817.30 63.29 o
-5 10 3 200.02 361.40 30.80 o
-2 10 3 524.05 727.14 51.31 o
1 10 3 82.19 139.21 23.93 o
4 10 3 115.35 126.14 36.98 o
7 10 3 98.44 173.38 113.40 o
-16 11 3 53.83 123.98 72.33 o
-13 11 3 950.09 810.42 80.06 o
-10 11 3 1789.64 1896.87 144.41 o
-7 11 3 13.49 55.53 22.95 o
-4 11 3 842.61 683.72 41.35 o
-1 11 3 639.86 574.42 62.32 o
2 11 3 1782.02 1701.07 110.97 o
5 11 3 167.27 238.55 75.67 o
-15 12 3 116.90 48.15 48.53 o
-12 12 3 74.95 228.19 57.61 o
-9 12 3 1214.57 1363.40 122.04 o
-6 12 3 108.03 113.94 29.40 o
-3 12 3 106.98 171.42 27.80 o
0 12 3 386.78 415.27 70.18 o
3 12 3 424.96 494.36 90.33 o
-17 13 3 115.31 168.37 107.49 o
-14 13 3 54.11 116.28 59.39 o
-11 13 3 889.71 1091.02 109.83 o
-8 13 3 1330.69 1110.53 49.93 o
-5 13 3 55.94 144.27 37.62 o
-2 13 3 300.86 266.26 57.02 o
1 13 3 64.91 119.55 65.96 o
4 13 3 96.21 111.53 80.66 o
-16 14 3 7.20 154.85 97.84 o
-13 14 3 165.63 194.45 82.50 o
-10 14 3 661.40 658.57 75.60 o
-7 14 3 2120.63 2118.95 95.66 o
-4 14 3 574.04 482.43 67.77 o
-1 14 3 215.87 312.83 69.32 o
2 14 3 6.76 127.76 81.95 o
-15 15 3 45.56 50.72 78.97 o
-12 15 3 695.90 526.71 97.36 o
-9 15 3 198.63 202.32 35.93 o
-6 15 3 1327.80 1140.23 81.61 o
-3 15 3 314.17 238.76 63.58 o
0 15 3 596.07 486.62 99.51 o
-14 16 3 1310.13 1094.36 225.25 o
-11 16 3 4.39 59.07 57.88 o
-8 16 3 353.14 284.07 49.35 o
-5 16 3 137.11 145.17 66.51 o
-2 16 3 1006.06 976.97 110.80 o
-13 17 3 255.36 352.95 103.88 o
-10 17 3 8.99 87.05 63.90 o
-7 17 3 69.12 97.88 59.24 o
-4 17 3 6.43 -17.29 60.47 o
-9 18 3 3.31 45.07 88.93 o
-1 1 4 87239.50 82273.77 437.62 o
-3 2 4 37047.57 35763.81 176.46 o
0 2 4 171889.50 183285.48 2466.10 o
-5 3 4 130290.13 141662.92 838.42 o
-2 3 4 80819.95 77925.29 401.84 o
1 3 4 226228.77 236808.20 1612.15 o
-7 4 4 88806.33 85806.13 453.66 o
-4 4 4 52620.09 51297.45 246.11 o
-1 4 4 83610.06 95274.27 509.99 o
2 4 4 82799.07 83042.30 437.56 o
-9 5 4 96911.02 95078.56 544.35 o
-6 5 4 191454.42 195732.69 2254.64 o
-3 5 4 81134.34 83326.36 424.66 o
0 5 4 176172.75 183165.28 1134.20 o
3 5 4 34137.17 33129.62 219.93 o
-11 6 4 84200.60 83267.15 510.07 o
-8 6 4 33358.57 30922.04 171.55 o
-5 6 4 127390.80 133019.06 741.80 o
-2 6 4 61490.35 58566.54 327.16 o
1 6 4 75753.27 77289.52 501.36 o
4 6 4 64770.46 63585.94 430.77 o
-13 7 4 37332.69 37454.63 461.17 o
-10 7 4 39419.82 38151.09 368.93 o
-7 7 4 39876.39 42505.24 299.24 o
-4 7 4 149794.66 144858.69 974.10 o
-1 7 4 63434.11 65839.32 389.51 o
2 7 4 35002.28 36013.34 260.60 o
5 7 4 22185.27 22315.41 190.01 o
-15 8 4 17261.14 17258.40 348.00 o
-12 8 4 38201.90 38764.89 506.63 o
-9 8 4 20987.97 20864.30 190.42 o
-6 8 4 40820.64 39517.82 233.23 o
-3 8 4 60818.04 58566.48 353.07 o
0 8 4 26148.48 26743.57 177.45 o
3 8 4 44006.16 43051.95 333.08 o
6 8 4 17178.70 17627.66 175.95 o
-17 9 4 11311.99 11831.05 286.05 o
-14 9 4 28880.24 27886.00 450.42 o
-11 9 4 16163.23 16149.79 255.56 o
-8 9 4 40172.43 40101.89 351.25 o
-5 9 4 52997.34 54989.50 341.39 o
-2 9 4 67432.66 66544.73 402.49 o
1 9 4 12104.11 11663.02 119.73 o
4 9 4 30503.24 30131.71 288.96 o
7 9 4 12669.39 12660.09 406.72 o
-16 10 4 17573.97 17599.51 384.73 o
-13 10 4 30548.04 28278.19 731.89 o
-10 10 4 45911.34 47207.76 444.79 o
-7 10 4 41497.98 40975.48 257.78 o
-4 10 4 33784.66 34739.87 240.49 o
-1 10 4 32267.92 31114.75 213.56 o
2 10 4 63912.75 62562.22 460.04 o
5 10 4 17668.84 17029.28 305.56 o
8 10 4 10131.09 10391.42 394.97 o
-15 11 4 22466.11 23820.40 451.08 o
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