#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215333.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_2215333_Fobs loop_ _publ_author_name 'Liu, Y.-F.' 'Xia, H.-T.' 'Wang, D.-Q.' 'Yang, S.-P.' 'Meng, Y.-L.' _publ_section_title ; Diaquabis(1-naphthaleneacetato-\kO)bis(1,10-phenanthroline-\k^2^N,N')erbium(III) 1-naphthaleneacetate monohydrate ; _journal_coeditor_code AT2395 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2544 _journal_volume 63 _journal_year 2007 _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 120.575 _cell_angle_gamma 90.000 _cell_length_a 24.6452 _cell_length_b 14.1144 _cell_length_c 18.1624 _exptl_crystal_F_000 2308.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file at2395Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070711h in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 681.11 _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 2 0 0 280931.56 261058.31 2195.82 o 6 0 0 45640.19 66698.46 2654.97 o 8 0 0 35756.69 47876.89 1502.85 o 10 0 0 34310.83 44216.59 2959.95 o 12 0 0 31387.52 43111.11 1235.15 o 24 0 0 2851.01 3876.57 782.77 o 1 1 0 197820.75 170914.75 2120.75 o 3 1 0 27231.03 42949.20 750.28 o 5 1 0 17750.22 15780.42 402.47 o 21 1 0 5527.84 8109.96 691.23 o 23 1 0 2580.20 3448.84 558.23 o 25 1 0 1678.65 2350.80 530.90 o 2 2 0 167801.78 176117.28 7475.15 o 6 2 0 29479.71 41124.80 3389.00 o 8 2 0 36074.93 38223.41 2781.90 o 10 2 0 60439.27 70147.63 1661.32 o 12 2 0 26729.16 35251.46 2105.33 o 14 2 0 10727.45 14397.41 702.67 o 16 2 0 9338.25 13520.77 441.11 o 18 2 0 12180.25 17873.09 1059.51 o 22 2 0 4322.59 5478.29 718.38 o 24 2 0 1332.19 1920.93 725.16 o 3 3 0 987.60 991.35 213.29 o 5 3 0 49326.84 53751.41 1398.01 o 7 3 0 37710.23 28433.34 1012.09 o 9 3 0 25478.09 32995.69 2792.46 o 11 3 0 17340.17 23114.81 1811.72 o 13 3 0 16136.87 22307.78 1283.38 o 15 3 0 4704.14 6010.40 380.75 o 17 3 0 5531.63 7502.55 430.31 o 19 3 0 9741.75 12939.49 728.80 o 21 3 0 5099.73 6272.62 596.11 o 23 3 0 1393.13 2201.02 518.55 o 0 4 0 33207.07 32175.40 806.53 o 2 4 0 49540.16 42918.81 960.62 o 4 4 0 19674.44 17437.29 392.35 o 6 4 0 16877.25 10733.19 503.69 o 8 4 0 32017.54 29841.78 1605.73 o 10 4 0 24236.44 20265.88 1267.36 o 12 4 0 14521.43 13715.37 507.57 o 14 4 0 6726.64 6499.50 348.40 o 16 4 0 1556.21 1505.23 305.27 o 18 4 0 4690.35 6317.76 575.54 o 20 4 0 5061.88 6250.75 523.44 o 22 4 0 1153.53 1789.87 465.10 o 24 4 0 400.71 847.57 437.99 o 1 5 0 2485.28 2214.97 139.17 o 3 5 0 710.77 651.99 95.38 o 5 5 0 474.51 210.43 100.94 o 7 5 0 1994.19 1824.10 130.82 o 9 5 0 2751.72 3409.97 317.62 o 11 5 0 5005.73 6685.96 458.78 o 13 5 0 6135.63 7646.50 439.71 o 15 5 0 1181.58 1204.24 258.98 o 17 5 0 1654.51 2182.47 620.64 o 19 5 0 3383.19 3664.39 350.13 o 21 5 0 932.32 1503.12 427.99 o 23 5 0 325.41 233.81 630.28 o 0 6 0 63313.55 61777.32 1271.44 o 2 6 0 17083.39 14413.90 236.99 o 6 6 0 2846.74 2080.17 151.77 o 8 6 0 143.31 -146.04 97.36 o 10 6 0 811.34 582.60 157.00 o 12 6 0 2920.60 1960.47 200.86 o 14 6 0 2026.72 1509.66 230.18 o 16 6 0 907.33 916.23 241.23 o 18 6 0 780.02 753.59 246.81 o 20 6 0 835.07 596.68 332.12 o 22 6 0 220.00 159.26 589.62 o 3 7 0 1470.96 2034.47 144.80 o 5 7 0 2479.22 3076.70 145.08 o 7 7 0 14.43 -129.48 103.56 o 9 7 0 290.48 281.49 113.56 o 11 7 0 1077.94 832.47 172.19 o 13 7 0 2517.15 1973.42 242.60 o 15 7 0 1095.57 810.67 230.57 o 17 7 0 121.01 137.08 284.94 o 19 7 0 155.86 399.99 338.12 o 21 7 0 203.81 386.30 309.10 o 2 8 0 2932.85 2214.14 113.01 o 4 8 0 34.15 -67.78 115.05 o 6 8 0 960.60 600.52 120.72 o 8 8 0 1475.45 1961.36 147.34 o 10 8 0 503.00 400.42 123.96 o 12 8 0 1920.67 2227.38 293.81 o 14 8 0 802.70 346.42 289.19 o 16 8 0 0.54 -38.97 301.91 o 18 8 0 37.20 -67.54 289.88 o 20 8 0 6.52 88.85 298.67 o 1 9 0 1925.14 1498.62 131.54 o 3 9 0 1797.77 1812.30 131.83 o 5 9 0 282.74 214.08 139.75 o 7 9 0 172.91 -107.07 163.10 o 9 9 0 76.50 17.12 145.51 o 11 9 0 75.01 -108.71 153.53 o 13 9 0 45.32 312.09 234.38 o 15 9 0 206.26 305.60 312.35 o 17 9 0 80.59 -90.36 273.03 o 19 9 0 4.18 66.32 289.88 o 21 9 0 48.11 -81.59 328.94 o 0 10 0 1492.68 1412.16 243.18 o 2 10 0 2464.49 1986.22 143.76 o 4 10 0 1303.14 1330.85 189.28 o 6 10 0 38.62 -138.32 159.42 o 8 10 0 170.58 49.14 162.49 o 10 10 0 1009.56 840.34 181.97 o 12 10 0 468.00 84.06 164.98 o 14 10 0 709.00 139.97 225.12 o 16 10 0 668.48 331.76 311.86 o 18 10 0 134.45 50.18 273.56 o 20 10 0 169.24 69.01 304.22 o 1 11 0 158.82 -45.61 130.24 o 3 11 0 874.13 716.13 149.49 o 5 11 0 1230.17 867.35 184.72 o 7 11 0 976.17 982.73 187.80 o 9 11 0 1657.67 1246.43 186.93 o 11 11 0 1652.08 1262.71 201.42 o 13 11 0 2107.92 1252.47 266.34 o 15 11 0 1562.80 1327.97 332.90 o 17 11 0 387.29 342.65 312.69 o 19 11 0 494.35 326.17 307.32 o 0 12 0 45.69 -311.75 288.03 o 2 12 0 374.50 118.72 190.90 o 4 12 0 2034.87 1907.92 261.55 o 6 12 0 2534.04 2645.93 228.61 o 8 12 0 4111.78 4990.80 274.71 o 10 12 0 3518.51 3859.97 253.27 o 12 12 0 2338.18 2484.00 316.50 o 14 12 0 1658.53 1842.56 286.66 o 16 12 0 605.29 350.56 315.09 o 1 13 0 1885.25 2930.76 354.24 o 3 13 0 4541.44 5354.40 428.72 o 5 13 0 4840.33 5597.82 935.26 o 7 13 0 5021.12 4878.82 399.53 o 9 13 0 4178.68 4342.81 372.25 o 11 13 0 2224.26 2202.48 298.98 o 13 13 0 1233.23 818.46 256.86 o 15 13 0 653.39 449.56 398.16 o 0 14 0 3787.00 4693.22 623.50 o 2 14 0 4544.27 5251.99 436.01 o 4 14 0 3961.21 4841.05 616.73 o 6 14 0 4128.18 4120.82 403.22 o 8 14 0 4138.52 4807.83 548.95 o 10 14 0 2561.11 2758.33 576.06 o 12 14 0 1277.11 1175.85 501.51 o 1 15 0 2702.43 3317.79 396.12 o 3 15 0 2539.06 3743.94 721.77 o 5 15 0 2269.83 3589.17 405.88 o 7 15 0 2226.61 2684.06 361.35 o 9 15 0 2083.86 2443.19 620.12 o 11 15 0 1595.20 1985.72 613.34 o 0 16 0 2442.81 3900.29 589.62 o 2 16 0 2022.61 2619.03 423.58 o 4 16 0 1582.93 1906.24 350.75 o 6 16 0 1365.24 1698.72 358.89 o -25 1 1 10.14 -9.66 471.74 o -23 1 1 164.88 -230.24 405.25 o -21 1 1 88.90 -56.30 447.67 o -19 1 1 1029.50 1605.03 470.58 o -17 1 1 3600.68 4926.84 328.01 o -15 1 1 19.30 467.69 506.73 o -13 1 1 2440.83 3312.10 241.28 o -11 1 1 1346.57 1344.59 194.10 o -9 1 1 1231.02 2493.32 240.15 o 9 1 1 1810.54 2929.77 260.76 o 11 1 1 500.77 356.37 244.29 o 13 1 1 2685.24 3712.54 270.46 o 15 1 1 2647.17 3483.33 302.36 o 17 1 1 1795.64 1957.85 304.41 o 19 1 1 27.12 -32.67 420.23 o 21 1 1 629.43 1238.27 510.35 o 23 1 1 61.88 101.94 457.09 o -24 2 1 540.84 1081.39 473.19 o -22 2 1 568.59 424.31 425.77 o -20 2 1 1146.31 1798.53 473.01 o -18 2 1 5948.36 7554.29 671.45 o -16 2 1 1650.79 2787.16 253.69 o -14 2 1 2702.03 3412.86 233.78 o -12 2 1 2625.50 4367.73 292.98 o -10 2 1 480.60 544.71 218.20 o -8 2 1 527.97 226.25 157.10 o -4 2 1 5090.99 3595.19 501.16 o -2 2 1 665.63 733.88 82.49 o 0 2 1 3044.67 2415.14 102.58 o 2 2 1 73.51 190.00 87.37 o 8 2 1 5463.26 8360.19 921.82 o 10 2 1 2339.60 1878.18 248.53 o 12 2 1 9406.85 13361.63 453.04 o 14 2 1 4029.92 4818.45 353.07 o 16 2 1 3693.28 5215.41 337.33 o 18 2 1 684.05 315.15 437.69 o 20 2 1 101.63 584.52 455.40 o 22 2 1 495.74 847.54 445.25 o 24 2 1 27.41 417.35 494.79 o -25 3 1 981.53 1745.72 461.97 o -23 3 1 1637.74 2785.75 529.21 o -21 3 1 865.78 1172.20 406.64 o -19 3 1 4145.30 5297.20 649.95 o -17 3 1 3458.91 4979.31 374.56 o -15 3 1 2608.61 2590.94 281.15 o -13 3 1 3286.05 3434.20 268.96 o -11 3 1 2390.63 2139.93 196.36 o -9 3 1 1583.71 1150.48 178.00 o -7 3 1 18554.21 21452.82 579.72 o -5 3 1 11283.02 9461.01 418.83 o -3 3 1 30821.13 39469.93 1122.25 o -1 3 1 82077.09 54856.94 2146.29 o 1 3 1 18185.28 24452.56 520.94 o 3 3 1 3649.10 2819.42 236.85 o 5 3 1 42588.18 45417.75 660.85 o 7 3 1 6108.63 4137.42 601.41 o 9 3 1 1146.55 1598.61 264.98 o 11 3 1 14482.58 17139.40 1274.77 o 13 3 1 4575.29 6030.33 347.07 o 15 3 1 3238.59 3485.68 328.53 o 17 3 1 2286.19 3706.66 383.64 o 19 3 1 502.01 530.19 302.01 o 21 3 1 676.51 1077.86 451.56 o 23 3 1 433.03 1121.15 465.67 o -24 4 1 2095.56 2532.71 770.91 o -22 4 1 1759.67 1811.65 470.34 o -20 4 1 1009.27 1717.37 508.29 o -18 4 1 5811.19 7395.18 561.20 o -16 4 1 2475.31 2928.95 293.27 o -14 4 1 1608.00 2172.45 248.82 o -12 4 1 2812.97 2453.63 278.38 o -10 4 1 2988.15 4188.99 222.54 o -8 4 1 24390.57 19225.69 1157.42 o -6 4 1 48681.51 58405.78 2202.52 o -4 4 1 18091.22 12426.02 573.01 o 0 4 1 14816.52 13743.62 324.30 o 2 4 1 40102.74 26961.33 346.84 o 4 4 1 33361.17 30032.91 1349.44 o 6 4 1 9577.82 8442.72 224.84 o 8 4 1 2698.33 2921.13 218.59 o 10 4 1 11985.29 10697.17 660.37 o 12 4 1 8723.06 8383.29 376.62 o 14 4 1 3053.82 3534.20 400.12 o 16 4 1 5565.68 7364.71 652.04 o 18 4 1 2438.04 2373.60 343.93 o 20 4 1 1643.86 1840.62 321.16 o 22 4 1 2092.63 2708.34 496.43 o -23 5 1 2511.40 3652.10 497.89 o -21 5 1 1805.78 2899.35 462.28 o -19 5 1 1899.02 2403.34 394.37 o -17 5 1 7961.33 8516.84 973.92 o -15 5 1 3598.18 2874.18 348.39 o -13 5 1 9079.41 8190.42 292.42 o -11 5 1 8189.73 6778.07 254.27 o -9 5 1 21656.23 23006.95 1143.15 o -7 5 1 51544.00 50418.70 1438.01 o -5 5 1 58824.21 53222.36 888.24 o -3 5 1 19253.58 17403.25 378.44 o -1 5 1 21100.31 15592.70 418.87 o 1 5 1 4071.05 3860.45 162.91 o 3 5 1 3938.52 4445.27 205.97 o 5 5 1 32431.98 22684.46 760.74 o 7 5 1 17003.79 14770.60 666.23 o 9 5 1 13428.79 10921.92 651.64 o 11 5 1 16377.22 17176.13 1670.72 o 13 5 1 7653.47 8113.97 462.84 o 15 5 1 6967.40 7246.16 387.68 o 17 5 1 6230.53 6934.99 610.56 o 19 5 1 3138.65 3254.22 355.80 o 21 5 1 3831.35 4462.80 755.66 o 23 5 1 1359.01 355.80 545.57 o -24 6 1 1665.49 2273.76 701.44 o -22 6 1 2591.71 3713.91 779.38 o -20 6 1 2902.99 3827.19 351.66 o -18 6 1 3782.17 3848.42 322.47 o -16 6 1 11428.90 13148.99 740.12 o -14 6 1 7809.47 9249.40 461.17 o -12 6 1 11121.52 13347.51 679.36 o -10 6 1 11655.85 11586.18 441.93 o -8 6 1 36571.37 36023.57 1122.77 o -6 6 1 42493.61 40836.12 648.58 o -4 6 1 38097.75 36746.45 551.36 o -2 6 1 11217.18 9671.74 173.61 o 0 6 1 23334.30 19111.42 220.99 o 2 6 1 56567.46 49869.36 1256.23 o 4 6 1 31072.63 24895.66 455.72 o 6 6 1 27996.43 22726.66 593.90 o 8 6 1 21190.86 16303.02 798.56 o 10 6 1 13149.06 10946.09 1213.02 o 12 6 1 13251.65 9958.19 726.24 o 14 6 1 9678.66 10524.15 414.40 o 16 6 1 9897.86 10094.88 454.51 o 18 6 1 3603.26 3555.91 420.10 o 20 6 1 4147.65 3848.40 584.53 o 22 6 1 1511.10 1196.18 552.34 o -23 7 1 1713.21 1707.86 664.17 o -21 7 1 2274.13 2446.00 410.08 o -19 7 1 4684.39 5069.70 481.17 o -17 7 1 6720.91 6383.22 363.13 o -15 7 1 14771.72 14816.25 434.45 o -13 7 1 16516.21 12057.61 602.79 o -11 7 1 13591.26 11509.61 613.53 o -9 7 1 14920.35 11407.65 358.34 o -7 7 1 19898.03 19735.47 775.67 o -5 7 1 38883.52 37976.58 834.07 o -3 7 1 82521.92 73021.80 999.91 o -1 7 1 33927.00 32708.06 387.76 o 1 7 1 51940.98 47312.65 454.84 o 3 7 1 41599.67 39878.94 887.27 o 5 7 1 26250.93 23586.75 547.80 o 7 7 1 30753.02 26845.75 433.86 o 9 7 1 14210.04 11926.63 259.36 o 11 7 1 10465.22 8201.77 301.63 o 13 7 1 10049.12 9503.33 509.35 o 15 7 1 10464.65 10075.66 578.48 o 17 7 1 6348.95 5345.43 647.22 o 19 7 1 3253.11 3401.12 423.93 o 21 7 1 1430.44 1423.84 390.18 o -22 8 1 1426.95 657.39 576.06 o -20 8 1 2180.36 1643.45 373.65 o -18 8 1 4736.94 6214.16 1862.04 o -16 8 1 8395.43 8299.04 528.14 o -14 8 1 18466.58 16394.01 544.30 o -12 8 1 11754.96 13557.82 447.53 o -10 8 1 10563.00 9658.56 379.97 o -8 8 1 15272.70 15201.60 270.95 o -6 8 1 19350.30 19222.71 316.75 o -4 8 1 13395.87 13815.76 260.20 o -2 8 1 15502.32 14911.73 406.23 o 0 8 1 21752.73 19891.49 361.43 o 2 8 1 24236.90 21583.19 311.93 o 4 8 1 21392.02 19472.96 421.68 o 6 8 1 20336.78 19213.73 549.33 o 8 8 1 10757.73 9371.67 354.95 o 10 8 1 10303.76 8891.46 387.33 o 12 8 1 9703.20 10302.60 549.71 o 14 8 1 10676.58 9401.93 553.11 o 16 8 1 6716.56 5904.96 497.15 o 18 8 1 4732.77 3243.54 440.40 o 20 8 1 1558.39 1680.16 383.18 o -21 9 1 1156.65 961.25 364.69 o -19 9 1 1526.95 1311.05 351.35 o -17 9 1 3458.61 3729.33 464.24 o -15 9 1 9791.24 8208.14 422.56 o -13 9 1 9125.28 9225.83 428.87 o -11 9 1 9665.27 7766.41 490.08 o -9 9 1 10903.53 11729.73 330.13 o -7 9 1 13790.10 12796.11 368.61 o -5 9 1 24046.24 24525.85 402.99 o -3 9 1 30281.49 27798.83 331.79 o -1 9 1 21568.81 21902.13 289.36 o 1 9 1 17792.61 17292.57 361.61 o 3 9 1 24399.32 23869.90 644.73 o 5 9 1 19772.79 19681.90 394.42 o 7 9 1 13666.91 12705.87 454.29 o 9 9 1 10555.50 10037.70 459.57 o 11 9 1 5667.69 5574.80 343.91 o 13 9 1 6643.62 6740.89 473.24 o 15 9 1 5701.77 4352.48 410.79 o 17 9 1 3159.42 2996.44 392.94 o 19 9 1 2280.22 1680.26 370.51 o -20 10 1 692.80 713.36 345.43 o -18 10 1 1373.08 1483.68 365.26 o -16 10 1 3020.49 2906.24 338.13 o -14 10 1 4848.90 5135.39 366.89 o -12 10 1 4882.00 4243.44 331.07 o -10 10 1 5489.95 5278.21 285.02 o -8 10 1 8129.26 7243.25 275.05 o -6 10 1 12783.92 12874.60 350.40 o -4 10 1 12252.89 11563.32 355.61 o -2 10 1 7718.05 6669.69 250.74 o 0 10 1 9072.38 7916.43 223.63 o 2 10 1 16075.11 16243.48 311.55 o 4 10 1 16858.57 16186.70 372.90 o 6 10 1 10600.03 9075.32 664.37 o 8 10 1 9256.03 7621.50 295.72 o 10 10 1 5054.08 3896.12 246.99 o 12 10 1 3459.02 2833.49 313.04 o 14 10 1 3540.18 3770.44 635.36 o 16 10 1 2030.88 1555.97 355.48 o 18 10 1 1447.23 1382.12 360.13 o -19 11 1 536.34 560.03 343.53 o -17 11 1 1863.01 1792.18 391.32 o -15 11 1 2462.71 1904.66 295.30 o -13 11 1 4045.73 3581.64 324.53 o -11 11 1 5022.58 5067.53 267.12 o -9 11 1 6175.90 5834.00 342.86 o -7 11 1 7907.55 9474.68 326.53 o -5 11 1 9874.80 9826.73 317.73 o -3 11 1 6790.34 7413.80 343.02 o -1 11 1 3448.49 3738.12 219.28 o 1 11 1 2574.16 3431.21 189.86 o 3 11 1 6998.23 7089.52 240.95 o 5 11 1 10757.96 11137.12 344.02 o 7 11 1 8895.72 9415.60 326.90 o 9 11 1 5647.13 5646.98 402.53 o 11 11 1 2690.18 2967.60 485.68 o 13 11 1 2598.14 2995.68 896.29 o 15 11 1 1793.05 1782.81 357.47 o 17 11 1 1042.98 707.91 357.50 o -18 12 1 515.39 1454.07 1214.82 o -16 12 1 1700.46 1545.26 278.45 o -14 12 1 2032.75 2100.47 300.09 o -12 12 1 2473.22 2115.99 348.59 o -10 12 1 2453.89 2306.79 337.72 o -8 12 1 2467.48 3084.42 241.35 o -6 12 1 2843.50 3131.66 302.05 o -4 12 1 2312.86 1984.74 247.15 o -2 12 1 1379.24 976.43 219.22 o 0 12 1 560.79 761.06 202.56 o 2 12 1 1048.06 1117.06 237.33 o 4 12 1 3793.25 3651.02 292.77 o 6 12 1 4111.52 4081.18 254.66 o 8 12 1 3012.31 2535.13 229.39 o 10 12 1 1599.17 1603.93 209.77 o 12 12 1 1535.33 854.95 348.26 o 14 12 1 1550.56 1092.30 388.00 o 16 12 1 967.23 1037.25 339.48 o -15 13 1 989.80 918.12 269.22 o -13 13 1 1182.17 908.76 246.90 o -11 13 1 1031.40 703.64 323.61 o -9 13 1 538.97 366.87 218.35 o -7 13 1 691.34 1000.91 237.41 o -5 13 1 1177.38 1129.96 297.96 o -3 13 1 1327.68 1260.02 284.65 o -1 13 1 1469.48 1200.34 437.13 o 1 13 1 630.74 1110.90 299.50 o 3 13 1 1349.13 1302.84 314.55 o 5 13 1 2818.19 2419.96 487.96 o 7 13 1 1702.09 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