#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214996.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_2214996_Fobs loop_ _publ_author_name 'Chen, Wu-Hua' 'Xiang, Yong' 'Chen, Jian-Zhong' 'Zeng, Qing-Xin' _publ_section_title ; Poly[propane-1,2-diammonium [\m~2~-hydroxido-di-\m~2~-phosphonato-aluminium(III)] monohydrate] ; _journal_coeditor_code BT2443 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2401 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.007 _cell_angle_gamma 90.000 _cell_length_a 11.0589 _cell_length_b 6.9782 _cell_length_c 15.3188 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bt2443Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' i1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.70 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 16349.28 13221.95 223.57 o 4 0 0 9.10 44.77 0.96 o 6 0 0 9868.78 10006.62 189.99 o 8 0 0 22.12 33.76 1.23 o 10 0 0 313.94 308.83 11.07 o 12 0 0 207.17 218.29 7.86 o 14 0 0 382.57 367.79 9.59 o 1 1 0 457.63 542.83 4.82 o 2 1 0 2966.15 2950.45 62.57 o 3 1 0 624.70 586.38 5.76 o 4 1 0 36.53 50.11 1.34 o 5 1 0 508.38 595.01 4.48 o 6 1 0 3182.55 3180.49 34.65 o 7 1 0 29.05 30.96 0.94 o 8 1 0 12.36 9.44 0.63 o 9 1 0 10.42 12.63 0.62 o 10 1 0 333.26 311.22 3.79 o 11 1 0 13.41 18.14 0.73 o 12 1 0 609.76 632.30 6.69 o 13 1 0 19.72 20.12 1.36 o 14 1 0 37.13 42.81 2.07 o 0 2 0 12584.05 9909.79 179.31 o 1 2 0 1602.87 1546.25 12.10 o 2 2 0 3225.90 3217.66 66.22 o 3 2 0 111.93 72.87 1.34 o 4 2 0 3614.66 3788.13 55.28 o 5 2 0 143.68 142.76 1.13 o 6 2 0 189.26 196.49 1.75 o 7 2 0 233.67 260.02 6.48 o 8 2 0 735.67 774.39 9.33 o 9 2 0 115.21 98.86 3.05 o 10 2 0 73.40 85.26 1.31 o 11 2 0 514.49 497.43 4.93 o 12 2 0 1243.29 1262.43 12.82 o 13 2 0 824.72 823.17 13.35 o 1 3 0 141.35 100.00 1.08 o 2 3 0 167.85 197.68 1.50 o 3 3 0 2097.65 2401.88 30.36 o 4 3 0 17.39 15.96 0.63 o 5 3 0 6.14 10.31 0.23 o 6 3 0 794.12 827.90 6.21 o 7 3 0 143.05 139.31 1.59 o 8 3 0 186.01 184.09 1.77 o 9 3 0 24.76 27.07 1.05 o 10 3 0 526.17 491.90 10.39 o 11 3 0 1963.90 1877.26 31.03 o 12 3 0 909.60 944.31 16.27 o 13 3 0 52.67 49.92 3.30 o 0 4 0 2811.00 2904.73 48.68 o 1 4 0 6782.88 6860.87 89.91 o 2 4 0 70.70 70.02 0.96 o 3 4 0 97.21 110.55 1.00 o 4 4 0 4.68 7.50 0.35 o 5 4 0 2201.06 2196.55 28.30 o 6 4 0 155.84 156.94 2.68 o 7 4 0 94.61 85.19 2.19 o 8 4 0 3.62 3.94 1.14 o 9 4 0 994.66 951.19 12.32 o 10 4 0 0.12 1.00 1.73 o 11 4 0 23.06 23.47 1.82 o 12 4 0 77.97 79.10 3.46 o 1 5 0 4383.06 4451.77 59.37 o 2 5 0 18.85 24.76 0.65 o 3 5 0 51.18 54.80 0.87 o 4 5 0 1.63 1.53 0.47 o 5 5 0 34.97 53.40 1.73 o 6 5 0 0.87 1.33 0.25 o 7 5 0 3005.73 2954.85 41.11 o 8 5 0 37.55 35.91 1.98 o 9 5 0 262.81 261.81 5.36 o 10 5 0 2.08 3.21 1.33 o 11 5 0 672.92 665.50 10.16 o 0 6 0 887.04 919.51 24.64 o 1 6 0 2968.36 2981.55 33.60 o 2 6 0 60.60 67.67 1.14 o 3 6 0 1275.59 1329.62 13.17 o 4 6 0 110.22 124.74 2.38 o 5 6 0 42.86 42.00 0.94 o 6 6 0 3.66 1.75 0.21 o 7 6 0 628.20 621.98 8.75 o 8 6 0 108.04 127.45 12.77 o 9 6 0 988.44 952.48 15.62 o 10 6 0 86.63 97.74 6.08 o 1 7 0 414.07 416.80 4.03 o 2 7 0 6.66 7.02 0.57 o 3 7 0 92.02 94.53 1.60 o 4 7 0 13.30 12.73 0.61 o 5 7 0 32.77 37.19 1.16 o 6 7 0 319.73 319.46 6.14 o 7 7 0 361.33 358.51 7.54 o 8 7 0 105.97 100.44 3.76 o 0 8 0 2697.25 2751.39 42.01 o 1 8 0 474.85 502.90 4.94 o 2 8 0 146.88 144.32 2.26 o 3 8 0 20.64 24.15 1.30 o 4 8 0 332.41 324.83 6.07 o 5 8 0 302.37 301.75 6.09 o 6 8 0 167.36 165.67 4.46 o 1 9 0 6.32 7.62 0.92 o -13 0 1 4.43 3.62 1.12 o -11 0 1 392.04 417.93 19.17 o -9 0 1 4457.91 4493.34 88.79 o -7 0 1 128.49 119.84 2.37 o -5 0 1 7821.10 7441.70 110.25 o -3 0 1 15886.80 13202.17 226.61 o 3 0 1 3803.71 3797.92 64.50 o 5 0 1 1232.08 1137.37 12.67 o 7 0 1 1958.48 1972.12 25.46 o 9 0 1 2190.09 2340.98 31.04 o 11 0 1 255.07 242.25 3.69 o 13 0 1 7.28 8.11 1.61 o -14 1 1 29.40 31.45 2.03 o -13 1 1 280.58 272.80 3.98 o -12 1 1 85.87 95.36 3.44 o -11 1 1 1398.70 1452.37 26.54 o -10 1 1 242.16 245.14 3.91 o -9 1 1 347.24 338.54 3.63 o -8 1 1 29.54 30.94 0.88 o -7 1 1 1258.04 1441.37 12.69 o -6 1 1 1232.04 1248.79 10.34 o -5 1 1 0.63 7.31 0.36 o -4 1 1 162.37 174.33 1.22 o -3 1 1 5270.15 4633.07 84.16 o -2 1 1 12.11 8.81 0.50 o -1 1 1 2212.25 1964.02 17.87 o 0 1 1 179.25 154.02 1.11 o 1 1 1 4942.18 4900.00 60.98 o 2 1 1 383.06 372.99 3.74 o 3 1 1 302.06 284.13 1.86 o 4 1 1 20.94 15.89 0.49 o 5 1 1 48.44 80.73 0.75 o 6 1 1 120.26 112.14 1.22 o 7 1 1 1961.84 1990.74 17.00 o 8 1 1 1.48 1.65 0.32 o 9 1 1 17.16 28.43 0.64 o 10 1 1 68.02 62.10 1.11 o 11 1 1 310.69 302.38 2.96 o 12 1 1 27.35 27.81 0.95 o 13 1 1 396.34 401.14 9.45 o -13 2 1 1094.12 1087.52 16.65 o -12 2 1 331.84 337.13 4.42 o -11 2 1 112.81 115.49 4.08 o -10 2 1 266.44 258.42 3.09 o -9 2 1 1482.43 1441.80 14.86 o -8 2 1 57.74 67.81 1.54 o -7 2 1 4638.65 4744.67 70.52 o -6 2 1 1643.26 1616.59 13.88 o -5 2 1 402.77 457.29 3.28 o -4 2 1 4.72 4.83 0.25 o -3 2 1 3112.24 3382.97 35.64 o -2 2 1 106.33 116.90 0.96 o -1 2 1 23.93 59.83 0.68 o 0 2 1 427.09 431.53 2.87 o 1 2 1 3007.06 3185.92 67.43 o 2 2 1 8447.61 7895.26 116.87 o 3 2 1 30.60 11.57 0.94 o 4 2 1 702.35 741.91 9.09 o 5 2 1 378.02 420.63 5.40 o 6 2 1 450.12 470.05 3.70 o 7 2 1 4722.32 4615.61 76.02 o 8 2 1 3346.93 3429.19 36.99 o 9 2 1 973.23 1016.35 9.17 o 10 2 1 257.91 253.94 2.50 o 11 2 1 706.70 676.77 6.48 o 12 2 1 615.14 609.10 8.74 o 13 2 1 1557.31 1560.31 37.84 o -13 3 1 1.43 0.95 1.24 o -12 3 1 666.73 706.16 22.03 o -11 3 1 411.99 392.62 8.37 o -10 3 1 578.49 567.35 6.67 o -9 3 1 327.43 334.28 3.23 o -8 3 1 1996.22 2043.18 19.31 o -7 3 1 849.02 845.90 6.82 o -6 3 1 1189.53 1185.49 9.58 o -5 3 1 117.60 125.51 1.30 o -4 3 1 28.92 20.03 0.60 o -3 3 1 3863.31 4208.60 48.13 o -2 3 1 5364.77 5598.59 62.01 o -1 3 1 984.29 1097.95 8.51 o 0 3 1 2.53 11.79 0.67 o 1 3 1 1.25 7.26 0.25 o 2 3 1 908.66 1155.50 11.44 o 3 3 1 402.12 487.39 9.04 o 4 3 1 53.61 67.23 0.48 o 5 3 1 67.48 64.08 1.33 o 6 3 1 320.17 306.97 3.71 o 7 3 1 22.73 16.24 1.29 o 8 3 1 1287.33 1243.57 14.98 o 9 3 1 141.09 162.90 3.74 o 10 3 1 336.51 319.83 4.80 o 11 3 1 493.50 501.94 7.89 o 12 3 1 607.68 595.44 9.25 o 13 3 1 191.77 183.26 4.47 o -12 4 1 73.27 76.83 2.86 o -11 4 1 22.40 19.53 2.71 o -10 4 1 1643.66 1634.37 21.94 o -9 4 1 691.00 664.76 14.58 o -8 4 1 458.56 455.71 3.85 o -7 4 1 27.11 21.65 0.63 o -6 4 1 232.77 205.90 3.14 o -5 4 1 315.77 295.93 6.29 o -4 4 1 6256.72 6353.44 69.33 o -3 4 1 1091.68 1102.67 8.33 o -2 4 1 6463.24 6615.68 72.76 o -1 4 1 793.86 778.09 6.14 o 0 4 1 9302.23 8726.16 122.22 o 1 4 1 113.39 108.50 1.33 o 2 4 1 90.65 131.81 1.44 o 3 4 1 61.65 76.39 1.17 o 4 4 1 951.11 1048.61 19.24 o 5 4 1 377.06 402.44 5.16 o 6 4 1 1244.95 1249.12 15.12 o 7 4 1 16.90 16.96 1.26 o 8 4 1 1387.45 1329.13 17.60 o 9 4 1 0.04 0.35 0.96 o 10 4 1 83.79 91.50 2.70 o 11 4 1 0.86 0.14 1.05 o 12 4 1 18.77 14.42 1.94 o -11 5 1 21.10 39.28 15.44 o -10 5 1 457.53 437.64 7.25 o -9 5 1 32.61 30.77 1.93 o -8 5 1 0.82 0.81 0.95 o -7 5 1 6.23 6.75 2.82 o -6 5 1 1826.74 1773.48 24.64 o -5 5 1 78.50 86.33 1.35 o -4 5 1 1152.35 1119.58 9.66 o -3 5 1 1.13 0.76 0.33 o -2 5 1 937.70 991.95 8.77 o -1 5 1 166.21 172.20 1.66 o 0 5 1 1021.76 1002.67 9.24 o 1 5 1 0.43 2.18 0.46 o 2 5 1 5576.75 5752.68 72.53 o 3 5 1 122.16 117.69 1.57 o 4 5 1 43.77 51.71 0.77 o 5 5 1 268.03 259.72 3.82 o 6 5 1 661.97 662.47 9.00 o 7 5 1 28.42 29.78 3.21 o 8 5 1 25.46 27.13 1.73 o 9 5 1 86.35 78.88 3.06 o 10 5 1 26.10 29.53 2.35 o 11 5 1 85.46 84.82 4.13 o -10 6 1 8.64 10.39 1.79 o -9 6 1 5.57 31.17 8.84 o -8 6 1 186.35 178.29 4.14 o -7 6 1 222.34 220.32 5.25 o -6 6 1 12.10 19.47 0.99 o -5 6 1 47.34 47.67 1.13 o -4 6 1 416.12 420.24 3.71 o -3 6 1 0.79 0.29 0.36 o -2 6 1 127.79 129.91 1.62 o -1 6 1 0.78 1.19 0.48 o 0 6 1 2279.43 2243.80 24.27 o 1 6 1 15.63 14.52 0.72 o 2 6 1 3319.37 3456.65 44.78 o 3 6 1 229.34 230.48 2.72 o 4 6 1 2061.98 2040.85 21.59 o 5 6 1 3.70 4.07 0.32 o 6 6 1 255.63 259.45 4.95 o 7 6 1 257.12 248.96 9.03 o 8 6 1 4998.18 4810.05 87.06 o 9 6 1 206.99 199.02 7.93 o 10 6 1 1082.69 1005.25 18.12 o -9 7 1 4.90 4.33 1.80 o -8 7 1 207.29 209.49 14.40 o -7 7 1 28.84 23.75 2.20 o -6 7 1 392.40 368.57 7.17 o -5 7 1 7.01 5.48 0.66 o -4 7 1 319.06 322.23 4.11 o -3 7 1 350.57 377.73 3.97 o -2 7 1 625.73 653.62 7.08 o -1 7 1 163.85 159.54 2.09 o 0 7 1 157.78 160.49 2.07 o 1 7 1 424.76 425.04 4.45 o 2 7 1 663.53 649.66 6.79 o 3 7 1 0.65 1.36 0.55 o 4 7 1 16.91 16.71 0.68 o 5 7 1 2.14 1.37 1.14 o 6 7 1 444.67 436.89 8.95 o 7 7 1 414.00 413.83 8.39 o 8 7 1 49.12 47.92 3.27 o -6 8 1 0.80 1.65 1.53 o -5 8 1 548.36 534.83 10.42 o -4 8 1 841.11 856.47 9.81 o -3 8 1 1007.61 1029.93 11.60 o -2 8 1 642.45 635.14 7.68 o -1 8 1 110.37 120.76 2.84 o 0 8 1 401.13 392.33 4.41 o 1 8 1 95.44 97.53 1.78 o 2 8 1 3.53 2.73 0.79 o 3 8 1 115.70 117.37 1.78 o 4 8 1 372.90 367.74 6.56 o 5 8 1 936.98 936.09 16.51 o 6 8 1 102.93 98.13 3.59 o -1 9 1 0.09 0.77 0.70 o 0 9 1 33.25 30.68 1.26 o 1 9 1 288.74 286.70 3.60 o -14 0 2 970.87 998.45 15.50 o -12 0 2 454.25 480.22 17.05 o -10 0 2 113.22 145.17 9.78 o -8 0 2 103.35 106.69 1.83 o -6 0 2 11810.56 11650.99 230.74 o -4 0 2 22792.71 18120.62 402.71 o -2 0 2 317.71 322.76 4.18 o 2 0 2 942.29 1124.69 12.45 o 4 0 2 5793.71 6075.56 97.45 o 6 0 2 962.53 1045.35 10.59 o 8 0 2 2302.25 2425.27 29.14 o 10 0 2 195.33 194.25 2.82 o 12 0 2 1030.08 1054.16 14.42 o -14 1 2 150.53 140.68 2.32 o -13 1 2 15.18 17.03 1.25 o -12 1 2 0.25 0.60 1.50 o -11 1 2 7.43 8.35 0.83 o -10 1 2 237.45 244.51 5.22 o -9 1 2 45.92 55.84 1.13 o -8 1 2 527.32 520.22 4.80 o -7 1 2 492.95 503.78 4.29 o -6 1 2 16.25 11.37 0.49 o -5 1 2 2651.17 2757.37 24.19 o -4 1 2 18489.68 15501.68 232.55 o -3 1 2 4165.50 3951.90 39.57 o -2 1 2 11072.57 9387.18 129.31 o -1 1 2 152.68 138.68 1.09 o 0 1 2 509.78 434.42 6.98 o 1 1 2 4047.36 3532.19 148.73 o 2 1 2 14172.22 11946.26 198.23 o 3 1 2 364.35 358.25 2.89 o 4 1 2 2253.16 2229.26 25.76 o 5 1 2 293.05 284.79 2.05 o 6 1 2 448.07 572.37 4.09 o 7 1 2 111.33 121.69 1.19 o 8 1 2 20.84 22.94 0.71 o 9 1 2 101.38 111.48 1.57 o 10 1 2 360.37 401.64 4.26 o 11 1 2 119.25 117.54 1.73 o 12 1 2 71.00 69.34 2.08 o 13 1 2 127.04 120.50 2.92 o -13 2 2 27.10 28.93 1.18 o -12 2 2 63.11 64.13 1.75 o -11 2 2 63.31 62.62 1.47 o -10 2 2 23.61 27.34 1.13 o -9 2 2 3.57 4.92 1.53 o -8 2 2 717.01 737.40 9.51 o -7 2 2 4194.20 4232.82 87.84 o -6 2 2 970.08 958.73 7.75 o -5 2 2 55.31 61.35 0.71 o -4 2 2 876.49 946.06 15.45 o -3 2 2 124.07 106.71 0.98 o -2 2 2 5903.17 5322.33 57.66 o -1 2 2 7689.86 7192.72 84.40 o 0 2 2 5204.89 4838.02 76.77 o 1 2 2 15.23 12.04 0.44 o 2 2 2 4203.16 3821.94 132.05 o 3 2 2 55.21 117.37 2.09 o 4 2 2 1435.01 1305.76 21.18 o 5 2 2 126.40 116.99 1.46 o 6 2 2 1023.39 993.42 10.20 o 7 2 2 2402.07 2337.85 25.63 o 8 2 2 5309.27 5319.86 79.40 o 9 2 2 324.99 317.28 3.71 o 10 2 2 9.19 11.88 0.61 o 11 2 2 13.01 11.67 0.51 o 12 2 2 218.91 207.11 5.15 o 13 2 2 422.04 440.23 8.21 o -13 3 2 170.72 175.52 4.97 o -12 3 2 15.36 13.97 1.68 o -11 3 2 157.94 163.05 9.04 o -10 3 2 50.29 53.78 4.18 o -9 3 2 251.61 244.79 2.42 o -8 3 2 1102.53 1036.70 13.11 o -7 3 2 1876.58 1861.18 17.12 o -6 3 2 72.79 79.85 1.50 o -5 3 2 228.33 207.53 2.03 o -4 3 2 216.12 185.62 1.74 o -3 3 2 1751.49 1712.26 16.27 o -2 3 2 436.29 458.33 3.69 o -1 3 2 1098.65 1113.12 9.61 o 0 3 2 2008.21 2188.53 19.43 o 1 3 2 29.78 54.26 1.08 o 2 3 2 381.36 491.46 7.21 o 3 3 2 587.53 674.95 17.68 o 4 3 2 1024.26 1041.86 13.18 o 5 3 2 144.98 137.17 2.38 o 6 3 2 0.18 3.44 0.84 o 7 3 2 1321.75 1286.89 15.21 o 8 3 2 37.70 35.67 1.49 o 9 3 2 179.30 186.53 3.25 o 10 3 2 2.50 4.37 1.57 o 11 3 2 139.10 127.24 3.76 o 12 3 2 27.35 23.92 2.08 o 13 3 2 10.86 9.99 1.70 o -12 4 2 145.40 152.63 4.31 o -11 4 2 1106.92 1081.47 14.80 o -10 4 2 336.03 348.12 4.74 o -9 4 2 2554.40 2557.74 25.56 o -8 4 2 117.93 124.14 6.21 o -7 4 2 102.35 88.59 0.98 o -6 4 2 211.31 201.46 2.25 o -5 4 2 5015.45 5117.53 83.65 o -4 4 2 919.73 957.75 9.16 o -3 4 2 1472.36 1577.63 15.47 o -2 4 2 20.11 18.02 0.50 o -1 4 2 966.47 1135.44 8.70 o 0 4 2 66.83 61.22 0.81 o 1 4 2 1744.44 1713.93 16.29 o 2 4 2 15.88 17.44 0.69 o 3 4 2 23.92 36.47 0.50 o 4 4 2 7.03 5.29 1.00 o 5 4 2 18.22 17.17 1.50 o 6 4 2 16.47 16.01 2.12 o 7 4 2 1329.18 1315.08 18.72 o 8 4 2 187.46 191.07 4.34 o 9 4 2 20.22 21.20 1.77 o 10 4 2 1.86 0.84 1.62 o 11 4 2 479.45 475.60 8.47 o 12 4 2 0.66 0.84 1.26 o -11 5 2 57.90 59.38 2.66 o -10 5 2 3.30 2.54 1.71 o -9 5 2 71.72 76.83 2.60 o -8 5 2 5.87 3.85 0.52 o -7 5 2 23.99 24.29 0.85 o -6 5 2 33.56 39.33 0.97 o -5 5 2 1966.91 1977.41 17.37 o -4 5 2 107.97 118.99 1.25 o -3 5 2 5292.51 5473.87 58.94 o -2 5 2 0.40 2.44 0.36 o -1 5 2 438.25 447.07 3.78 o 0 5 2 7.62 9.40 0.45 o 1 5 2 4544.24 4737.42 64.70 o 2 5 2 32.94 29.04 0.69 o 3 5 2 347.60 360.71 3.41 o 4 5 2 9.78 11.80 0.32 o 5 5 2 2840.33 2774.55 52.18 o 6 5 2 42.42 37.80 1.95 o 7 5 2 400.68 395.72 7.07 o 8 5 2 10.97 9.19 1.58 o 9 5 2 654.79 638.21 10.58 o 10 5 2 59.54 57.11 2.98 o 11 5 2 788.11 769.44 13.32 o -10 6 2 61.52 74.83 11.90 o -9 6 2 0.22 0.83 1.11 o -8 6 2 10.11 9.59 1.60 o -7 6 2 480.98 470.96 5.37 o -6 6 2 14.26 13.73 0.97 o -5 6 2 1501.10 1446.05 13.61 o -4 6 2 3.32 3.58 0.41 o -3 6 2 146.89 154.14 1.76 o -2 6 2 389.88 395.74 3.57 o -1 6 2 1707.28 1819.22 19.02 o 0 6 2 11.36 9.79 0.60 o 1 6 2 0.67 2.72 1.17 o 2 6 2 391.99 402.97 4.53 o 3 6 2 4464.86 4652.17 64.16 o 4 6 2 632.11 627.78 6.74 o 5 6 2 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