#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181224 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230213.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_2230213_Fobs loop_ _publ_author_name 'Ji, Li-Li' 'Liu, Jian-She' 'Song, Wen-Dong' _publ_section_title ; (5,5'-Dimethyl-2,2'-bipyridine-\k^2^N,N')(1-naphthylacetato-\kO)(1-naphthylacetato-\k^2^O,O')zinc hemihydrate ; _journal_coeditor_code ZS2105 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m606 _journal_volume 67 _journal_year 2011 _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 117.865 _cell_angle_gamma 90.000 _cell_length_a 32.2124 _cell_length_b 8.2668 _cell_length_c 25.3139 _exptl_crystal_F_000 2616.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file zs2105Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 772.21 _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 113130.67 128345.12 2353.69 o 6 0 0 81817.66 90109.02 1424.34 o 8 0 0 13618.43 13805.70 241.64 o 10 0 0 13169.91 14290.70 439.66 o 12 0 0 6304.58 5798.04 129.67 o 14 0 0 89.96 125.50 62.68 o 16 0 0 46536.10 47473.76 783.70 o 18 0 0 35.84 48.77 45.87 o 20 0 0 18291.59 18985.76 370.72 o 22 0 0 13.48 66.13 76.09 o 24 0 0 4299.31 4679.71 171.95 o 26 0 0 1237.18 954.66 114.57 o 28 0 0 1359.72 1609.23 229.89 o 30 0 0 75.02 -38.32 159.65 o 32 0 0 25.37 76.63 185.19 o 34 0 0 1936.46 2152.03 287.36 o 1 1 0 35111.66 35060.95 662.42 o 3 1 0 5831.23 6166.31 242.90 o 5 1 0 82481.25 87163.37 1374.19 o 7 1 0 6016.97 7009.33 110.87 o 9 1 0 3792.05 2945.99 86.42 o 11 1 0 300.66 201.52 32.43 o 13 1 0 3592.22 3454.01 98.47 o 15 1 0 20426.56 20458.53 298.01 o 17 1 0 5377.82 5274.47 113.78 o 19 1 0 1.31 43.81 34.21 o 21 1 0 8742.18 8649.26 208.86 o 23 1 0 7.31 5.02 75.06 o 25 1 0 3146.65 3092.74 132.38 o 27 1 0 3.91 39.29 102.12 o 29 1 0 1695.91 1647.71 128.27 o 31 1 0 11.20 -12.55 141.54 o 33 1 0 3.62 114.95 201.15 o 0 2 0 44524.23 47785.26 1641.16 o 2 2 0 9302.39 8587.43 187.91 o 6 2 0 1888.40 1793.46 50.93 o 8 2 0 1190.79 1416.75 56.49 o 10 2 0 823.84 877.80 44.99 o 12 2 0 4376.74 3910.11 95.67 o 14 2 0 0.99 -14.39 34.27 o 16 2 0 77.12 23.80 39.39 o 18 2 0 5046.86 4921.48 113.61 o 20 2 0 2736.47 2449.96 95.31 o 22 2 0 321.71 285.93 73.61 o 24 2 0 73.67 67.02 70.64 o 26 2 0 1.00 -114.93 76.62 o 28 2 0 6.24 -9.07 82.52 o 30 2 0 269.89 219.94 103.10 o 32 2 0 228.50 0.85 105.38 o 3 3 0 1191.98 1087.48 405.50 o 7 3 0 1723.39 1525.02 45.39 o 9 3 0 23932.69 24330.93 406.91 o 11 3 0 11007.11 10678.60 281.12 o 13 3 0 29641.05 29767.53 459.60 o 15 3 0 210.87 273.51 38.53 o 17 3 0 9430.76 9425.03 173.73 o 19 3 0 24.39 10.69 56.91 o 21 3 0 2875.35 2790.03 111.03 o 23 3 0 423.60 549.88 82.45 o 25 3 0 3250.75 3286.52 126.21 o 27 3 0 35.87 -58.64 136.75 o 29 3 0 2616.39 2780.40 237.80 o 31 3 0 248.69 90.70 111.08 o 0 4 0 5496.82 5185.30 293.75 o 2 4 0 1666.90 1743.64 77.26 o 4 4 0 2283.42 2495.72 115.63 o 6 4 0 4936.55 5067.52 167.91 o 8 4 0 9491.87 8407.12 266.94 o 10 4 0 17.92 -31.49 35.15 o 12 4 0 4357.52 3996.29 128.58 o 14 4 0 438.04 400.73 55.36 o 16 4 0 2358.32 2389.47 109.85 o 18 4 0 1895.24 1670.15 129.00 o 20 4 0 802.23 864.09 125.96 o 22 4 0 747.23 883.31 118.70 o 24 4 0 11.14 -97.37 162.93 o 26 4 0 488.12 607.36 134.13 o 28 4 0 233.77 206.34 143.65 o 30 4 0 438.52 565.46 157.98 o 1 5 0 442.78 397.97 94.50 o 3 5 0 414.83 509.02 62.67 o 5 5 0 84.07 157.97 65.83 o 7 5 0 1561.64 1734.60 107.20 o 9 5 0 880.24 932.33 153.26 o 11 5 0 162.20 136.88 58.07 o 13 5 0 21.70 78.70 47.91 o 15 5 0 351.56 404.13 76.28 o 17 5 0 76.70 -46.78 90.58 o 19 5 0 278.89 182.36 102.25 o 21 5 0 1803.55 1683.28 138.85 o 23 5 0 1.51 -119.02 99.94 o 25 5 0 86.72 124.75 124.12 o 27 5 0 306.97 379.60 123.42 o 29 5 0 295.89 112.26 153.39 o 0 6 0 24766.05 24930.33 1015.35 o 2 6 0 21.45 15.96 66.98 o 4 6 0 29630.11 28581.66 677.00 o 6 6 0 1501.12 1462.03 110.96 o 8 6 0 11947.06 11455.78 373.57 o 10 6 0 59.78 -24.27 89.97 o 12 6 0 317.25 380.63 71.08 o 14 6 0 369.32 208.90 86.70 o 16 6 0 4680.43 4260.44 181.67 o 18 6 0 14.88 -72.86 89.62 o 20 6 0 2616.03 2604.20 166.38 o 22 6 0 39.67 171.32 110.11 o 24 6 0 1454.57 1422.63 147.30 o 26 6 0 178.94 250.17 193.90 o 1 7 0 6002.95 7059.58 210.38 o 3 7 0 112.71 189.53 78.76 o 5 7 0 7385.48 7615.44 233.37 o 7 7 0 61.72 -4.67 92.59 o 9 7 0 987.78 965.90 121.19 o 11 7 0 880.62 762.38 188.38 o 13 7 0 3421.49 3631.88 216.32 o 15 7 0 594.24 763.60 150.01 o 17 7 0 1354.38 1390.27 293.75 o 19 7 0 23.56 -7.18 126.19 o 21 7 0 2675.26 2502.60 170.75 o 23 7 0 6.08 -9.23 139.14 o 0 8 0 2755.08 2970.72 197.96 o 2 8 0 13.24 9.49 72.54 o 4 8 0 765.05 911.06 117.95 o 6 8 0 0.15 28.74 94.51 o 8 8 0 303.59 134.10 153.26 o 10 8 0 201.68 300.00 108.91 o 12 8 0 133.34 127.84 116.56 o 14 8 0 133.59 228.61 133.44 o 16 8 0 559.71 460.94 147.17 o 18 8 0 56.66 72.10 139.11 o 20 8 0 69.59 66.34 159.65 o 1 9 0 739.62 860.12 83.02 o 3 9 0 727.71 798.23 134.10 o 5 9 0 515.03 638.58 140.49 o 7 9 0 169.00 267.99 217.12 o 9 9 0 832.62 1074.10 150.82 o 11 9 0 295.50 202.99 131.13 o 13 9 0 998.02 1520.58 182.50 o -33 1 1 762.40 600.75 151.22 o -31 1 1 394.56 410.92 105.05 o -29 1 1 1750.19 1905.18 172.57 o -27 1 1 43.35 -73.65 74.37 o -25 1 1 2186.66 2339.22 119.67 o -23 1 1 234.11 270.82 66.84 o -21 1 1 4477.73 4545.34 223.06 o -19 1 1 92.41 -6.47 39.36 o -17 1 1 2951.95 3069.73 94.24 o -15 1 1 2389.03 2646.29 75.61 o -13 1 1 4560.08 4598.90 112.13 o -11 1 1 14.69 58.08 33.02 o -9 1 1 10487.69 10237.27 154.03 o -7 1 1 3155.59 3318.12 78.00 o -5 1 1 36977.39 34123.70 495.73 o -1 1 1 10063.99 12009.97 280.03 o 3 1 1 55048.61 63892.38 827.52 o 5 1 1 308.53 381.66 37.32 o 7 1 1 75368.30 79018.51 1119.00 o 9 1 1 20218.01 21542.81 327.28 o 11 1 1 13182.64 12799.54 191.65 o 13 1 1 29876.21 30278.09 509.03 o 15 1 1 492.99 456.61 43.86 o 17 1 1 8591.12 8237.85 149.68 o 19 1 1 568.97 587.14 66.45 o 21 1 1 1290.07 1223.64 107.09 o 23 1 1 812.48 908.99 152.72 o 25 1 1 2520.91 2435.88 144.71 o 27 1 1 4.08 14.96 90.09 o 29 1 1 2404.08 2601.05 148.94 o 31 1 1 56.51 -66.75 95.79 o 33 1 1 220.77 475.61 155.73 o -32 2 1 383.51 279.06 111.99 o -30 2 1 85.89 223.74 101.69 o -28 2 1 534.37 613.12 97.22 o -26 2 1 1055.92 860.49 96.85 o -24 2 1 782.69 774.01 84.80 o -22 2 1 3459.87 3509.10 136.97 o -20 2 1 5909.73 6021.19 164.18 o -18 2 1 12451.12 12396.38 203.99 o -16 2 1 7649.61 7387.39 135.90 o -14 2 1 6195.69 5885.22 111.57 o -12 2 1 41686.69 41271.77 615.42 o -10 2 1 248.30 350.76 45.15 o -8 2 1 22036.78 24087.13 399.06 o -6 2 1 5674.67 4992.50 98.42 o -2 2 1 7606.12 8046.12 176.59 o 0 2 1 17675.85 19086.89 494.43 o 2 2 1 8811.75 7835.22 207.04 o 4 2 1 60148.60 60523.80 1144.20 o 6 2 1 25.41 67.37 22.52 o 8 2 1 8353.53 8477.43 154.22 o 10 2 1 139.36 228.42 34.11 o 12 2 1 17502.71 17253.34 250.18 o 14 2 1 11984.17 12289.30 191.31 o 16 2 1 25958.18 25316.71 363.17 o 18 2 1 101.75 71.65 41.48 o 20 2 1 5405.45 5123.21 157.07 o 22 2 1 1311.55 1337.41 103.73 o 24 2 1 1242.20 1273.79 111.48 o 26 2 1 1437.41 1408.96 106.97 o 28 2 1 649.68 522.73 178.90 o 30 2 1 567.13 536.58 114.17 o 32 2 1 302.63 393.02 116.00 o -33 3 1 82.32 -61.87 137.67 o -31 3 1 119.73 121.37 91.40 o -29 3 1 40.82 -52.07 87.58 o -27 3 1 46.30 22.86 80.73 o -25 3 1 27.24 -2.19 67.18 o -23 3 1 137.56 29.94 66.71 o -21 3 1 1277.20 1129.30 80.78 o -19 3 1 12.19 20.60 45.38 o -17 3 1 121.86 -6.91 40.65 o -15 3 1 318.93 260.26 50.42 o -13 3 1 6765.23 6527.77 138.88 o -11 3 1 338.60 620.34 65.23 o -9 3 1 315.47 327.74 34.72 o -7 3 1 12581.07 13518.54 427.85 o -5 3 1 14.72 23.16 32.47 o 3 3 1 1706.89 1734.54 325.68 o 5 3 1 6541.56 5227.80 545.99 o 7 3 1 4583.25 5703.59 96.04 o 9 3 1 586.12 819.80 48.17 o 11 3 1 551.53 536.25 49.91 o 13 3 1 1195.50 1099.44 60.05 o 15 3 1 8.17 5.88 27.65 o 17 3 1 92.37 41.97 40.07 o 19 3 1 853.52 778.44 104.66 o 21 3 1 461.13 519.39 87.91 o 23 3 1 63.95 76.00 67.25 o 25 3 1 61.14 116.29 70.01 o 27 3 1 0.01 -50.33 82.84 o 29 3 1 2.73 9.42 92.17 o 31 3 1 49.05 22.62 133.15 o -30 4 1 112.16 -41.51 131.89 o -28 4 1 580.03 654.86 153.39 o -26 4 1 107.14 -21.36 103.19 o -24 4 1 124.80 203.09 102.05 o -22 4 1 535.73 606.03 111.29 o -20 4 1 232.91 137.35 100.27 o -18 4 1 2533.74 2532.05 148.06 o -16 4 1 221.39 91.56 50.78 o -14 4 1 3407.02 3485.48 118.96 o -12 4 1 3480.52 3093.80 101.70 o -10 4 1 7229.89 6771.94 290.56 o -6 4 1 83.31 134.02 87.28 o -4 4 1 20248.22 19486.48 413.14 o -2 4 1 30.15 -82.38 67.05 o 0 4 1 7130.08 6478.92 246.06 o 2 4 1 3794.56 4237.93 201.16 o 4 4 1 1603.39 1319.37 78.45 o 6 4 1 991.38 321.47 290.56 o 8 4 1 17953.33 18224.78 317.44 o 10 4 1 13.26 -32.85 38.86 o 12 4 1 3426.57 3178.89 101.78 o 14 4 1 294.49 354.42 54.40 o 16 4 1 315.00 218.80 88.28 o 18 4 1 61.04 18.95 91.21 o 20 4 1 1017.99 1179.66 125.54 o 22 4 1 401.48 341.88 104.96 o 24 4 1 1536.19 1440.79 139.85 o 26 4 1 74.52 14.39 110.22 o 28 4 1 165.56 51.91 139.11 o 30 4 1 101.89 197.48 115.28 o -29 5 1 1203.58 1357.75 154.75 o -27 5 1 96.47 86.96 116.00 o -25 5 1 2896.00 2680.38 330.74 o -23 5 1 363.89 348.69 113.51 o -21 5 1 1489.70 1637.56 154.37 o -19 5 1 289.85 344.09 102.39 o -17 5 1 1476.12 1447.28 124.66 o -15 5 1 679.01 580.95 77.91 o -13 5 1 17662.80 17871.82 300.70 o -11 5 1 359.08 604.26 65.74 o -7 5 1 1148.78 1083.54 102.63 o -5 5 1 7013.38 6409.54 186.27 o -3 5 1 176.98 218.99 66.67 o -1 5 1 9665.26 9424.38 329.54 o 1 5 1 6580.35 6496.86 266.30 o 3 5 1 13142.12 12906.84 302.40 o 5 5 1 5767.16 5295.08 248.64 o 11 5 1 7047.17 6868.03 158.45 o 13 5 1 1982.02 2181.05 85.22 o 15 5 1 1247.66 1341.37 117.68 o 17 5 1 1512.45 1503.71 129.35 o 19 5 1 102.59 40.55 93.35 o 21 5 1 4195.82 4406.12 203.53 o 23 5 1 1314.55 1363.14 148.31 o 25 5 1 2849.51 2678.32 180.12 o 27 5 1 0.50 -95.57 114.17 o -26 6 1 162.15 169.71 122.21 o -24 6 1 441.46 298.30 115.46 o -22 6 1 155.08 266.98 112.98 o -20 6 1 87.62 -9.90 99.49 o -18 6 1 2701.11 2518.40 153.84 o -16 6 1 128.52 113.64 110.01 o -14 6 1 287.91 225.24 69.55 o -12 6 1 909.77 1004.18 73.87 o -10 6 1 359.02 614.12 143.68 o -8 6 1 2349.74 2186.24 148.61 o -6 6 1 5854.51 5667.45 296.94 o -4 6 1 3061.40 3180.67 140.76 o -2 6 1 2801.29 2787.15 121.32 o 0 6 1 156.07 264.56 110.56 o 2 6 1 14.38 10.57 62.11 o 4 6 1 4866.22 4376.89 162.98 o 6 6 1 653.41 709.89 92.21 o 8 6 1 2583.56 2415.66 132.14 o 10 6 1 242.23 181.59 48.85 o 12 6 1 375.13 507.01 75.04 o 14 6 1 475.51 600.27 172.42 o 16 6 1 1091.95 1266.31 120.93 o 18 6 1 7.81 -119.68 102.74 o 20 6 1 201.55 124.23 185.96 o 22 6 1 246.55 372.53 118.19 o 24 6 1 319.92 448.78 128.27 o 26 6 1 63.66 144.60 124.92 o -23 7 1 100.37 23.91 112.56 o -21 7 1 517.79 452.87 118.95 o -19 7 1 63.28 -15.19 128.86 o -17 7 1 745.44 830.74 159.65 o -15 7 1 913.12 676.74 142.60 o -13 7 1 5.75 -69.58 56.67 o -11 7 1 22.49 52.64 86.02 o -9 7 1 91.00 141.21 96.60 o -7 7 1 186.79 22.90 88.59 o -5 7 1 2214.54 2213.62 159.65 o -3 7 1 447.35 739.36 95.87 o -1 7 1 3181.57 2899.66 157.93 o 1 7 1 70.58 106.14 71.61 o 3 7 1 303.28 288.37 82.30 o 5 7 1 3231.79 3664.39 166.58 o 7 7 1 6.40 -74.54 82.36 o 9 7 1 2705.89 2839.23 177.93 o 11 7 1 5.25 -40.64 47.01 o 13 7 1 434.48 491.71 172.42 o 15 7 1 930.33 883.18 151.74 o 17 7 1 191.42 320.78 135.24 o 19 7 1 65.45 61.04 132.69 o 21 7 1 63.11 47.14 111.08 o 23 7 1 12.39 315.17 120.92 o -20 8 1 1024.13 1402.51 191.66 o -18 8 1 485.73 509.15 150.01 o -16 8 1 3490.36 3282.20 229.90 o -14 8 1 1025.11 667.15 142.58 o -12 8 1 3602.04 3063.77 180.96 o -10 8 1 128.61 118.01 93.49 o -8 8 1 2018.57 1781.81 155.89 o -6 8 1 182.81 100.23 178.80 o -4 8 1 1908.36 2046.53 143.76 o -2 8 1 10.67 -86.74 72.27 o 0 8 1 7103.13 6815.18 179.82 o 2 8 1 792.61 884.51 110.89 o 4 8 1 3403.20 3253.30 181.30 o 6 8 1 373.67 596.72 117.95 o 8 8 1 3998.42 4503.21 229.89 o 10 8 1 3.09 44.97 105.37 o 12 8 1 4818.52 5151.79 259.30 o 14 8 1 433.48 316.76 140.90 o 16 8 1 1869.91 2074.53 201.85 o 18 8 1 178.90 -128.18 379.96 o -13 9 1 570.54 667.60 148.61 o -11 9 1 179.33 383.15 127.52 o -9 9 1 654.36 513.47 143.60 o -7 9 1 268.10 201.58 99.99 o -5 9 1 1120.61 975.17 130.53 o -3 9 1 300.44 401.46 102.22 o -1 9 1 1022.54 1069.53 115.12 o 1 9 1 756.33 951.49 127.72 o 3 9 1 720.30 715.21 140.49 o 5 9 1 1116.71 919.56 153.26 o 7 9 1 817.36 625.81 159.65 o 9 9 1 1318.47 1462.36 197.96 o 11 9 1 225.21 193.17 175.61 o 13 9 1 392.27 581.30 147.17 o -34 0 2 1580.30 1794.42 261.82 o -32 0 2 16.06 70.24 178.80 o -30 0 2 552.12 613.04 191.58 o -28 0 2 966.39 804.62 185.19 o -26 0 2 2768.53 2964.22 138.94 o -24 0 2 1255.39 1531.31 140.28 o -22 0 2 4017.84 3828.62 153.02 o -20 0 2 19382.72 20293.72 371.73 o -18 0 2 1457.86 1353.02 75.88 o -16 0 2 10784.27 10364.40 233.24 o -14 0 2 4007.21 4092.87 166.70 o -12 0 2 2648.00 3423.02 111.56 o -10 0 2 488.92 430.34 42.66 o -8 0 2 205150.94 203530.02 3202.82 o -6 0 2 19596.50 20103.74 384.86 o -4 0 2 204487.45 218563.30 4016.07 o 2 0 2 25533.24 22823.56 444.25 o 4 0 2 36385.59 37461.25 635.98 o 6 0 2 67929.79 68392.39 1238.71 o 8 0 2 27995.75 26338.94 437.85 o 10 0 2 5754.13 6994.96 248.15 o 12 0 2 48702.73 48434.71 790.95 o 14 0 2 342.14 323.28 54.38 o 16 0 2 31903.94 31576.99 539.08 o 18 0 2 1151.37 1209.76 93.70 o 20 0 2 10816.09 10591.25 593.71 o 22 0 2 2625.73 2502.66 133.82 o 24 0 2 3977.84 3935.67 399.12 o 26 0 2 61.74 217.12 166.03 o 28 0 2 400.60 338.45 185.19 o 30 0 2 622.39 702.44 210.73 o 32 0 2 3091.77 2975.80 306.52 o -35 1 2 75.33 81.97 402.31 o -33 1 2 418.08 161.92 143.68 o -31 1 2 370.64 301.33 103.29 o -29 1 2 26.49 -127.96 85.31 o -27 1 2 320.55 325.54 84.69 o -25 1 2 2056.25 2323.69 105.49 o -23 1 2 5.66 -86.24 57.49 o -21 1 2 3465.28 3279.68 115.43 o -19 1 2 3661.12 3448.27 107.17 o -17 1 2 9205.13 9218.86 160.11 o -15 1 2 1111.77 1185.46 59.84 o -13 1 2 4723.78 4751.87 217.04 o -11 1 2 2500.00 2776.17 75.08 o -9 1 2 25552.91 25212.80 344.54 o -7 1 2 13647.55 12497.45 198.59 o -5 1 2 109668.23 119469.77 1703.00 o -1 1 2 51124.98 48650.64 915.05 o 3 1 2 735.59 565.91 25.80 o 5 1 2 42473.43 44800.94 585.27 o 7 1 2 40700.80 41904.90 606.16 o 9 1 2 6216.21 7038.82 143.32 o 11 1 2 9309.68 10248.68 160.20 o 13 1 2 14852.18 14743.71 268.75 o 15 1 2 3888.88 3864.57 93.20 o 17 1 2 16670.62 16368.90 252.37 o 19 1 2 798.73 712.97 66.17 o 21 1 2 3556.38 3699.54 127.56 o 23 1 2 26.44 73.96 77.66 o 25 1 2 281.92 296.98 95.45 o 27 1 2 385.19 389.41 164.03 o 29 1 2 714.88 713.43 132.03 o 31 1 2 9.47 150.07 139.98 o -34 2 2 15.58 -153.55 102.37 o -32 2 2 92.05 -26.87 138.79 o -30 2 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