#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220071.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_2220071_Fobs loop_ _publ_author_name 'Wan, Xin-Sheng' 'Dang, Yu-Li' 'Kou, Chun-Hong' 'Zhou, Zhan-Fang' 'Niu, Cao-Yuan' _publ_section_title ; catena-Poly[[[N'-(4-cyanobenzylidene)nicotinohydrazide)silver(I)]-\m-N'-(4-cyanobenzylidene)nicotinohydrazide] hexafluoridophosphate] ; _journal_coeditor_code BH2203 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1618 _journal_page_last m1619 _journal_volume 64 _journal_year 2008 _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 99.977 _cell_angle_gamma 90.000 _cell_length_a 22.3252 _cell_length_b 13.6939 _cell_length_c 19.8523 _exptl_crystal_F_000 3008.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bh2203Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1293.11 _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 4 0 0 11607.43 12537.62 149.17 o 6 0 0 51207.71 52196.24 509.47 o 8 0 0 26944.07 28127.31 322.33 o 10 0 0 12182.39 12131.12 222.06 o 12 0 0 450.30 478.66 43.37 o 14 0 0 41980.40 40152.48 620.79 o 16 0 0 36138.80 36148.27 464.99 o 18 0 0 2858.41 2879.98 114.50 o 20 0 0 1441.75 1312.90 144.26 o 22 0 0 219.21 196.12 82.66 o 24 0 0 1342.16 1196.20 157.22 o 26 0 0 34.02 -104.55 69.70 o 28 0 0 0.65 -114.27 76.18 o 3 1 0 765.00 1010.48 19.58 o 5 1 0 63027.98 67413.20 388.78 o 7 1 0 29.98 -3.49 14.45 o 9 1 0 2792.21 2421.67 51.66 o 11 1 0 3347.80 3103.30 64.74 o 13 1 0 2085.55 2168.37 58.85 o 15 1 0 1.45 13.28 17.18 o 17 1 0 42.20 78.89 32.52 o 19 1 0 14.33 45.70 30.25 o 21 1 0 205.30 109.57 52.68 o 23 1 0 74.52 120.28 57.27 o 25 1 0 1.34 -24.44 51.39 o 27 1 0 2.25 -78.83 52.55 o 0 2 0 245406.16 251337.41 3160.68 o 2 2 0 6562.62 6503.63 70.18 o 4 2 0 508.23 479.73 25.27 o 6 2 0 1290.89 1075.22 22.25 o 8 2 0 7915.33 7604.52 72.13 o 10 2 0 2110.57 2011.77 38.36 o 12 2 0 6372.66 6335.37 85.30 o 14 2 0 39734.07 39473.35 335.92 o 16 2 0 4067.95 4144.60 113.09 o 18 2 0 120.67 104.42 34.93 o 20 2 0 448.21 531.77 58.58 o 22 2 0 877.59 964.32 145.07 o 24 2 0 332.06 282.84 68.77 o 26 2 0 100.44 103.87 94.82 o 28 2 0 21.04 209.09 115.08 o 1 3 0 7759.32 9356.41 124.68 o 3 3 0 17807.76 18717.04 183.22 o 5 3 0 17204.28 16713.37 229.27 o 7 3 0 8229.79 8405.13 83.51 o 9 3 0 30960.80 30134.99 195.53 o 11 3 0 14629.63 14030.95 119.13 o 13 3 0 2881.54 2987.52 58.60 o 15 3 0 0.14 24.52 21.00 o 17 3 0 5580.59 6003.30 142.81 o 19 3 0 1476.92 1607.03 85.75 o 21 3 0 851.96 869.11 72.18 o 23 3 0 547.57 483.26 65.69 o 25 3 0 192.93 188.40 78.61 o 27 3 0 652.20 718.04 158.84 o 0 4 0 8014.02 9037.93 188.02 o 2 4 0 8299.09 8832.71 106.37 o 4 4 0 4.04 89.84 19.45 o 6 4 0 19953.53 22646.87 192.62 o 8 4 0 40.25 59.69 9.41 o 10 4 0 697.16 879.79 25.32 o 12 4 0 1084.13 1070.15 38.85 o 14 4 0 234.57 238.38 24.91 o 16 4 0 477.29 506.87 41.07 o 18 4 0 80.14 24.97 41.49 o 20 4 0 1294.57 1175.48 82.44 o 22 4 0 122.98 125.93 47.18 o 24 4 0 97.28 98.35 65.64 o 26 4 0 117.35 322.55 121.56 o 1 5 0 11438.01 10948.06 281.22 o 3 5 0 109836.01 108216.84 812.84 o 5 5 0 33046.78 33253.50 263.44 o 7 5 0 81.66 72.40 46.40 o 9 5 0 30660.63 32368.59 273.76 o 11 5 0 27871.47 27529.86 253.92 o 13 5 0 12944.06 13089.28 145.68 o 15 5 0 13.60 55.48 22.82 o 17 5 0 8377.52 8078.57 145.33 o 19 5 0 3674.61 3765.42 126.72 o 21 5 0 259.99 325.09 71.08 o 23 5 0 817.23 797.58 99.22 o 25 5 0 478.37 498.40 88.25 o 27 5 0 203.81 290.13 126.43 o 0 6 0 66976.81 79676.72 1100.57 o 2 6 0 66611.44 71460.80 1153.24 o 4 6 0 6885.25 6324.11 204.66 o 6 6 0 57024.41 58787.69 431.91 o 8 6 0 7945.94 7339.26 103.54 o 10 6 0 1931.19 1935.25 54.53 o 12 6 0 4522.15 5097.69 85.41 o 14 6 0 3523.07 3427.22 74.97 o 16 6 0 45.11 32.38 21.59 o 18 6 0 2.69 -32.38 21.59 o 20 6 0 77.41 77.80 81.04 o 22 6 0 353.16 326.01 83.47 o 24 6 0 0.87 63.52 59.97 o 26 6 0 129.75 219.62 76.16 o 1 7 0 9555.65 11100.92 183.74 o 3 7 0 241.56 364.78 63.40 o 5 7 0 22400.25 20824.55 201.19 o 7 7 0 894.47 994.02 39.76 o 9 7 0 1069.95 800.68 38.68 o 11 7 0 563.30 498.99 34.34 o 13 7 0 844.10 895.28 50.63 o 15 7 0 3617.35 3463.29 79.66 o 17 7 0 444.24 380.69 43.56 o 19 7 0 454.13 515.26 51.43 o 21 7 0 925.21 1014.65 111.64 o 23 7 0 161.87 193.42 176.67 o 25 7 0 186.22 185.56 77.20 o 0 8 0 12584.58 12973.38 301.48 o 2 8 0 13433.62 13154.55 260.15 o 4 8 0 2267.60 2509.78 62.10 o 6 8 0 13532.40 13371.39 158.23 o 8 8 0 25579.80 24392.66 312.33 o 10 8 0 2641.02 2517.42 168.44 o 12 8 0 6981.17 7071.68 119.52 o 14 8 0 15831.92 15904.51 230.17 o 16 8 0 1618.84 1592.24 70.54 o 18 8 0 39.41 14.48 32.09 o 20 8 0 380.97 453.99 56.43 o 22 8 0 825.46 1059.32 123.21 o 24 8 0 500.76 518.18 102.47 o 1 9 0 13805.52 14374.34 196.61 o 3 9 0 20166.55 20875.71 218.32 o 5 9 0 3.43 316.75 47.02 o 7 9 0 3404.23 3129.29 74.72 o 9 9 0 1946.44 1642.33 56.59 o 11 9 0 526.42 572.98 80.80 o 13 9 0 7495.71 7453.78 159.39 o 15 9 0 45.78 55.61 31.93 o 17 9 0 1791.47 1743.22 91.94 o 19 9 0 380.76 338.31 72.86 o 21 9 0 118.67 46.26 52.69 o 23 9 0 288.20 245.42 87.63 o 0 10 0 36260.11 34986.75 449.24 o 2 10 0 20991.85 20867.13 200.20 o 4 10 0 3666.70 3716.84 83.45 o 6 10 0 3755.19 3694.67 84.56 o 8 10 0 1115.83 1063.55 63.12 o 10 10 0 1669.76 1716.01 79.18 o 12 10 0 0.70 25.91 33.62 o 14 10 0 1577.76 1687.92 74.43 o 16 10 0 6771.44 6410.52 139.36 o 18 10 0 1073.05 1073.01 69.94 o 20 10 0 138.18 171.27 58.91 o 22 10 0 256.04 210.46 86.42 o 1 11 0 1130.77 1143.42 52.74 o 3 11 0 6515.80 7065.33 125.58 o 5 11 0 10050.20 10652.45 190.42 o 7 11 0 116.52 81.81 31.53 o 9 11 0 4088.40 3967.21 119.35 o 11 11 0 6606.11 6612.84 188.41 o 13 11 0 3291.78 3677.93 120.09 o 15 11 0 70.72 92.73 35.67 o 17 11 0 1974.81 2153.39 119.18 o 19 11 0 1244.21 1234.62 103.80 o 21 11 0 397.97 295.04 72.09 o 0 12 0 11160.02 12017.07 356.59 o 2 12 0 29.82 107.92 58.68 o 4 12 0 522.57 498.94 53.38 o 6 12 0 2.35 5.57 38.75 o 8 12 0 274.14 399.23 52.02 o 10 12 0 404.33 317.55 73.32 o 12 12 0 459.21 452.98 68.56 o 14 12 0 31.83 49.25 36.73 o 16 12 0 150.94 163.19 56.03 o 18 12 0 0.26 26.26 51.20 o 20 12 0 1.39 30.30 58.61 o 1 13 0 2773.86 2703.33 130.52 o 3 13 0 8316.89 8018.06 177.11 o 5 13 0 8239.75 7533.09 174.37 o 7 13 0 814.12 832.16 115.91 o 9 13 0 1472.20 1419.67 105.01 o 11 13 0 4015.60 3851.89 144.20 o 13 13 0 795.86 708.78 100.86 o 15 13 0 56.64 155.31 54.39 o 17 13 0 1148.67 1233.74 104.93 o 19 13 0 1038.14 1118.85 106.15 o 0 14 0 4869.16 4196.41 226.92 o 2 14 0 81.55 90.75 53.06 o 4 14 0 1478.27 1405.08 106.13 o 6 14 0 4609.36 4640.45 141.92 o 8 14 0 2188.74 1954.30 100.38 o 10 14 0 428.00 425.31 61.03 o 12 14 0 75.92 76.54 68.89 o 14 14 0 1148.88 1078.66 95.53 o 16 14 0 390.85 365.45 73.00 o 1 15 0 637.12 447.36 102.11 o 3 15 0 1553.47 1617.62 153.98 o 5 15 0 565.59 602.98 85.85 o 7 15 0 134.75 136.15 61.14 o 9 15 0 105.63 158.84 100.49 o 11 15 0 2.71 -15.37 55.37 o 13 15 0 401.37 342.01 71.55 o 15 15 0 143.45 205.69 77.21 o 0 16 0 1606.70 1432.84 162.09 o 2 16 0 1441.69 1479.85 162.09 o 4 16 0 22.59 121.56 87.53 o 6 16 0 1789.57 1656.52 192.88 o 8 16 0 4992.26 5070.06 314.45 o 10 16 0 665.17 1027.63 175.05 o 12 16 0 342.53 421.42 136.15 o 1 17 0 117.47 244.95 72.61 o 3 17 0 88.75 84.28 90.77 o 7 17 0 30.00 100.49 100.49 o -27 1 1 1825.82 1733.44 140.92 o -25 1 1 890.38 912.71 104.22 o -23 1 1 388.16 400.40 77.71 o -21 1 1 2338.20 2422.27 131.14 o -19 1 1 5246.74 5109.66 134.08 o -17 1 1 1478.00 1624.85 73.76 o -15 1 1 551.54 556.95 51.24 o -13 1 1 10180.06 11043.08 139.91 o -11 1 1 22978.61 23609.02 188.97 o -9 1 1 731.94 611.12 23.75 o -7 1 1 36104.16 36297.27 237.63 o -5 1 1 241731.05 239729.16 1692.44 o -3 1 1 16868.40 17964.47 152.59 o 1 1 1 45116.28 45292.19 410.19 o 3 1 1 6821.19 7062.46 51.67 o 5 1 1 38845.11 40069.61 281.03 o 7 1 1 200.00 296.03 18.26 o 9 1 1 19020.15 18303.40 172.48 o 11 1 1 33130.44 31595.71 269.59 o 13 1 1 5374.12 5228.04 92.94 o 15 1 1 4027.13 3888.42 85.19 o 17 1 1 2112.23 2170.58 71.59 o 19 1 1 3305.92 3415.40 112.00 o 21 1 1 75.99 -43.02 40.07 o 23 1 1 56.49 104.49 53.83 o 25 1 1 270.62 228.13 72.61 o 27 1 1 174.57 137.72 74.47 o -28 2 1 155.57 189.97 77.31 o -26 2 1 2.83 15.65 58.32 o -24 2 1 902.96 1160.98 207.47 o -22 2 1 1375.52 1266.91 106.29 o -20 2 1 880.57 781.50 66.62 o -18 2 1 10.42 4.21 25.45 o -16 2 1 16224.88 15478.98 230.65 o -14 2 1 19887.25 20014.88 182.02 o -12 2 1 844.62 1056.50 35.24 o -10 2 1 9094.46 8025.16 80.81 o -8 2 1 51978.88 52540.23 331.79 o -6 2 1 2545.19 2552.71 60.71 o -4 2 1 10035.42 10253.70 106.98 o -2 2 1 342.68 420.84 24.31 o 0 2 1 27741.72 32823.64 319.61 o 2 2 1 1391.11 1377.33 25.97 o 4 2 1 137287.66 142976.20 721.64 o 6 2 1 25352.95 24621.37 154.54 o 8 2 1 7970.27 8680.10 89.22 o 10 2 1 720.93 730.14 31.78 o 12 2 1 5366.99 5535.90 91.14 o 14 2 1 2404.38 2532.29 67.04 o 16 2 1 3074.78 3304.47 120.84 o 18 2 1 63.07 10.60 25.42 o 20 2 1 3464.46 3503.02 118.22 o 22 2 1 2272.47 2238.95 105.21 o 24 2 1 4.52 79.02 57.87 o 26 2 1 0.69 -73.05 48.70 o 28 2 1 11.00 163.71 106.98 o -27 3 1 197.50 241.51 115.89 o -25 3 1 111.10 92.43 83.47 o -23 3 1 269.75 258.70 55.10 o -21 3 1 368.28 196.42 56.47 o -19 3 1 2927.34 2751.19 170.15 o -17 3 1 4067.89 3986.11 159.79 o -15 3 1 51.26 34.95 19.89 o -13 3 1 6104.55 6002.07 89.72 o -11 3 1 3410.16 3011.83 47.57 o -9 3 1 3664.78 4159.01 65.63 o -7 3 1 531.33 515.92 35.01 o -5 3 1 2121.88 1993.26 48.61 o -3 3 1 26306.04 26198.97 225.85 o -1 3 1 258267.17 274081.75 2560.34 o 1 3 1 13724.72 14371.03 139.50 o 3 3 1 30961.80 29934.65 191.93 o 5 3 1 266.44 228.43 11.51 o 7 3 1 7509.53 7484.45 90.05 o 9 3 1 3120.54 3180.60 62.58 o 11 3 1 345.21 317.42 18.88 o 13 3 1 1432.74 1494.36 81.18 o 15 3 1 4586.23 4762.08 119.51 o 17 3 1 53.53 23.53 26.53 o 19 3 1 1642.26 1658.04 85.28 o 21 3 1 21.38 41.31 36.58 o 23 3 1 948.78 814.67 75.49 o 25 3 1 0.36 72.94 87.53 o 27 3 1 112.89 134.53 106.98 o -28 4 1 43.63 -69.70 85.91 o -26 4 1 103.18 251.23 113.46 o -24 4 1 3122.77 3424.77 201.36 o -22 4 1 4917.97 5246.12 182.00 o -20 4 1 92.83 15.69 37.11 o -18 4 1 5455.69 5724.35 162.62 o -16 4 1 8821.69 8365.96 139.42 o -14 4 1 8051.81 7503.79 106.49 o -12 4 1 94.55 139.99 19.18 o -10 4 1 53092.61 53334.91 405.12 o -8 4 1 42748.88 41340.98 319.99 o -6 4 1 48413.75 47032.99 661.59 o -4 4 1 6504.36 6458.96 90.68 o -2 4 1 107126.20 112533.61 717.08 o 0 4 1 32504.54 35664.98 301.15 o 2 4 1 4379.34 4556.00 60.98 o 4 4 1 7958.97 7888.77 87.04 o 6 4 1 36530.54 35163.58 233.30 o 8 4 1 14603.46 13541.93 108.72 o 10 4 1 491.93 531.55 22.19 o 12 4 1 3439.01 3584.20 67.15 o 14 4 1 13428.12 12904.77 170.64 o 16 4 1 4914.26 4941.66 151.59 o 18 4 1 112.38 100.41 35.29 o 20 4 1 349.93 329.21 52.34 o 22 4 1 1159.34 1400.17 111.88 o 24 4 1 26.19 30.46 54.44 o 26 4 1 6.10 -51.87 79.42 o -27 5 1 46.66 95.63 100.49 o -25 5 1 81.33 146.03 127.24 o -23 5 1 205.90 157.65 65.72 o -21 5 1 1939.52 1849.26 100.51 o -19 5 1 161.54 127.32 37.41 o -17 5 1 80.66 45.05 26.45 o -15 5 1 2025.14 1930.47 57.20 o -13 5 1 180.35 211.05 29.05 o -11 5 1 44.64 101.58 28.93 o -9 5 1 310.05 351.40 25.84 o -7 5 1 10676.77 10828.14 139.28 o -5 5 1 36944.44 40817.64 354.24 o -3 5 1 7876.72 7981.61 93.78 o -1 5 1 207.70 235.97 28.49 o 1 5 1 2232.45 2446.83 55.93 o 3 5 1 1624.28 2058.49 341.19 o 5 5 1 1599.78 1865.85 42.88 o 7 5 1 1476.41 1607.87 34.31 o 9 5 1 2365.88 2667.77 55.82 o 11 5 1 79.22 88.96 17.61 o 13 5 1 399.90 417.62 29.33 o 15 5 1 339.30 356.76 36.32 o 17 5 1 1483.29 1827.60 150.35 o 19 5 1 676.56 630.86 62.13 o 21 5 1 38.33 11.42 49.44 o 23 5 1 178.97 154.45 59.97 o 25 5 1 51.77 94.58 73.75 o 27 5 1 13.40 -24.31 95.63 o -26 6 1 3.29 33.00 60.16 o -24 6 1 401.86 369.19 132.10 o -22 6 1 1200.30 1158.46 115.76 o -20 6 1 61.31 7.97 32.11 o -18 6 1 277.42 269.45 34.65 o -16 6 1 2174.59 2090.25 64.18 o -14 6 1 902.60 867.45 41.61 o -12 6 1 614.91 596.22 51.24 o -10 6 1 13722.63 12903.97 154.61 o -8 6 1 16612.54 15612.35 167.43 o -6 6 1 1359.98 1128.94 32.94 o -4 6 1 11376.38 9852.26 132.79 o -2 6 1 58025.12 57144.13 472.25 o 0 6 1 22416.35 25656.76 253.41 o 2 6 1 1381.25 1517.96 56.74 o 4 6 1 2480.29 2477.03 84.12 o 6 6 1 24217.45 24191.49 214.43 o 8 6 1 8017.30 7971.24 132.65 o 10 6 1 256.11 287.96 22.89 o 12 6 1 10389.50 10378.01 144.54 o 14 6 1 10025.13 10156.81 132.35 o 16 6 1 2408.82 2438.66 68.44 o 18 6 1 486.68 701.94 87.08 o 20 6 1 362.91 529.73 86.53 o 22 6 1 530.32 600.45 90.92 o 24 6 1 117.33 251.62 75.70 o 26 6 1 39.63 170.70 98.06 o -25 7 1 33.76 22.25 68.51 o -23 7 1 579.19 562.34 144.26 o -21 7 1 1016.87 1186.88 89.42 o -19 7 1 2931.06 3201.25 98.26 o -17 7 1 3392.93 3357.42 84.16 o -15 7 1 1200.06 1202.13 68.62 o -13 7 1 8154.04 8352.89 132.93 o -11 7 1 10350.36 10333.11 142.10 o -9 7 1 12.06 28.79 15.68 o -7 7 1 3764.93 3878.80 64.32 o -5 7 1 32768.68 36302.22 296.65 o -3 7 1 33177.09 33705.62 275.50 o -1 7 1 27052.32 24818.73 255.77 o 1 7 1 22243.20 22616.47 242.68 o 3 7 1 84461.30 82692.75 578.29 o 5 7 1 25747.41 26005.12 232.76 o 7 7 1 13530.08 14036.56 192.31 o 9 7 1 7962.05 6835.58 104.10 o 11 7 1 8468.19 8412.83 169.46 o 13 7 1 2650.33 2794.46 79.76 o 15 7 1 268.54 237.41 42.11 o 17 7 1 6540.27 6741.44 145.52 o 19 7 1 3710.04 4085.90 183.50 o 21 7 1 38.10 -39.99 50.08 o 23 7 1 155.72 68.60 63.23 o 25 7 1 440.05 490.15 97.42 o -24 8 1 343.26 193.47 80.94 o -22 8 1 737.85 510.96 95.70 o -20 8 1 0.08 -35.62 32.08 o -18 8 1 967.88 869.22 98.73 o -16 8 1 7.44 11.69 28.36 o -14 8 1 635.07 586.18 43.93 o -12 8 1 3052.69 3036.24 79.16 o -10 8 1 234.29 309.12 30.77 o -8 8 1 5193.10 6135.79 121.89 o -6 8 1 13126.99 13977.92 150.55 o -4 8 1 3091.17 3055.69 65.77 o -2 8 1 748.52 896.06 45.50 o 0 8 1 9886.64 9312.78 143.59 o 2 8 1 7430.48 6223.33 114.75 o 4 8 1 139.96 52.77 16.15 o 6 8 1 1553.41 1316.83 46.33 o 8 8 1 550.08 592.41 37.20 o 10 8 1 393.21 395.14 39.44 o 12 8 1 191.39 246.42 36.03 o 14 8 1 1.55 11.14 27.80 o 16 8 1 342.81 261.16 40.33 o 18 8 1 339.49 356.42 46.65 o 20 8 1 33.15 22.33 59.02 o 22 8 1 106.26 0.71 61.12 o 24 8 1 0.60 -22.54 70.51 o -23 9 1 7.62 -13.09 67.27 o -21 9 1 1027.92 929.55 69.46 o -19 9 1 693.74 780.44 67.61 o -17 9 1 174.13 84.35 39.05 o -15 9 1 1336.81 1170.42 90.96 o -13 9 1 3689.83 3784.94 113.44 o -11 9 1 9115.67 8995.52 140.63 o -9 9 1 2277.33 2133.05 64.58 o -7 9 1 6170.28 5515.67 101.70 o -5 9 1 36834.08 36679.07 362.16 o -3 9 1 22334.69 23391.91 229.29 o -1 9 1 6477.58 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