#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202199.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_2202199_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' _publ_section_title ; Trimesic acid bis(N,N-dimethylformamide) solvate at 150K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o127 _journal_page_last o128 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.719 _cell_angle_gamma 90.000 _cell_length_a 16.6529 _cell_length_b 14.4143 _cell_length_c 7.2310 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn6132Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shd1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 434.92 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3171.59 2886.73 48.53 o 3 0 0 6256.06 5733.63 74.60 o 4 0 0 13195.32 12266.72 151.67 o 5 0 0 118.15 179.56 14.79 o 6 0 0 375.15 294.04 33.97 o 7 0 0 37.94 32.32 11.45 o 8 0 0 2379.65 2245.76 34.25 o 9 0 0 2.28 0.79 9.65 o 10 0 0 4.11 -4.22 9.38 o 11 0 0 10.28 9.81 14.04 o 12 0 0 9.77 12.29 15.91 o 13 0 0 351.38 385.06 41.96 o 14 0 0 56.34 40.31 24.08 o 15 0 0 1481.64 1417.56 47.96 o 16 0 0 1769.00 1754.75 83.34 o 17 0 0 292.31 380.44 51.75 o 18 0 0 246.05 282.13 50.75 o 19 0 0 0.20 -27.97 31.77 o 1 1 0 1746.74 1637.09 16.95 o 2 1 0 361.77 337.39 11.05 o 3 1 0 3043.07 2888.04 26.73 o 4 1 0 30.03 15.25 6.86 o 5 1 0 1155.99 1042.94 15.27 o 6 1 0 38.67 25.70 6.50 o 7 1 0 285.82 273.21 17.54 o 8 1 0 185.41 223.79 13.14 o 9 1 0 6.52 0.81 6.62 o 10 1 0 241.33 277.94 15.96 o 11 1 0 11.46 13.32 10.73 o 12 1 0 330.07 357.99 19.41 o 13 1 0 113.13 101.83 16.84 o 14 1 0 1152.41 1257.69 31.27 o 15 1 0 1403.01 1522.04 55.30 o 16 1 0 11.98 11.43 18.42 o 17 1 0 2.32 -1.98 22.13 o 18 1 0 197.54 270.54 34.45 o 19 1 0 0.00 7.79 24.01 o 0 2 0 1050.60 974.67 25.60 o 1 2 0 6882.93 6995.69 84.80 o 2 2 0 3324.70 3120.76 31.66 o 3 2 0 3286.91 3111.11 33.07 o 4 2 0 67.23 66.11 8.65 o 5 2 0 276.65 287.87 14.10 o 6 2 0 125.80 147.24 8.69 o 7 2 0 5331.94 5219.68 63.09 o 8 2 0 264.24 232.15 17.16 o 9 2 0 201.64 272.84 25.99 o 10 2 0 149.16 187.57 14.56 o 11 2 0 11.60 -1.91 9.44 o 12 2 0 26.98 31.40 13.00 o 13 2 0 113.17 127.70 16.18 o 14 2 0 328.43 392.27 27.91 o 15 2 0 105.64 150.67 23.36 o 16 2 0 482.06 486.55 28.72 o 17 2 0 198.54 291.27 28.16 o 18 2 0 11.98 23.92 24.59 o 19 2 0 137.83 162.93 45.36 o 1 3 0 836.39 793.69 16.13 o 2 3 0 437.29 420.90 13.15 o 3 3 0 0.76 2.13 7.25 o 4 3 0 165.24 183.65 10.92 o 5 3 0 3894.13 3820.46 43.07 o 6 3 0 1.04 -1.27 8.10 o 7 3 0 2577.52 2488.76 34.50 o 8 3 0 2460.64 2562.55 40.03 o 9 3 0 451.33 449.99 17.40 o 10 3 0 11.94 11.54 10.76 o 11 3 0 662.96 581.09 21.11 o 12 3 0 14.67 2.78 12.09 o 13 3 0 5.73 9.71 18.77 o 14 3 0 81.19 66.69 20.35 o 15 3 0 41.13 50.20 20.05 o 16 3 0 11.24 9.97 18.25 o 17 3 0 26.59 -12.45 18.77 o 18 3 0 16.99 33.85 21.08 o 19 3 0 26.55 61.70 71.53 o 0 4 0 17.06 18.78 15.39 o 1 4 0 506.12 554.42 16.56 o 2 4 0 3.11 12.82 9.38 o 3 4 0 292.81 267.11 15.48 o 4 4 0 300.88 328.23 12.98 o 5 4 0 1012.91 985.15 19.60 o 6 4 0 6260.09 6187.17 64.61 o 7 4 0 3463.72 3510.54 44.04 o 8 4 0 132.40 173.54 13.68 o 9 4 0 2862.89 2933.71 42.65 o 10 4 0 52.95 52.12 12.62 o 11 4 0 754.10 740.83 27.86 o 12 4 0 214.81 265.80 24.43 o 13 4 0 78.60 70.72 19.76 o 14 4 0 25.49 13.33 18.01 o 15 4 0 53.15 65.76 20.32 o 16 4 0 36.94 16.07 19.83 o 17 4 0 23.79 13.97 20.43 o 18 4 0 22.77 8.46 20.31 o 19 4 0 83.44 85.61 24.97 o 1 5 0 1635.95 1724.54 36.47 o 2 5 0 2857.69 3070.31 43.16 o 3 5 0 552.89 562.94 18.30 o 4 5 0 95.74 55.67 10.86 o 5 5 0 1706.21 1858.10 32.74 o 6 5 0 1302.92 1309.60 29.37 o 7 5 0 4.94 0.19 9.13 o 8 5 0 21.92 55.69 11.44 o 9 5 0 8.55 6.80 10.85 o 10 5 0 376.63 366.87 18.49 o 11 5 0 16.58 19.77 16.73 o 12 5 0 0.11 -8.99 15.80 o 13 5 0 333.99 393.32 30.08 o 14 5 0 47.14 39.82 20.32 o 15 5 0 10.59 13.74 18.54 o 16 5 0 2.19 -2.48 19.47 o 17 5 0 35.60 5.49 19.65 o 18 5 0 10.45 14.69 20.94 o 0 6 0 8444.46 9354.11 181.14 o 1 6 0 29.25 30.02 12.56 o 2 6 0 5759.96 6021.53 93.29 o 3 6 0 259.39 256.89 17.77 o 4 6 0 504.91 539.32 19.38 o 5 6 0 130.52 151.21 14.04 o 6 6 0 936.35 953.47 24.88 o 7 6 0 184.37 184.99 14.27 o 8 6 0 439.13 445.72 18.24 o 9 6 0 638.13 607.29 20.82 o 10 6 0 379.50 398.03 28.93 o 11 6 0 0.14 -18.64 15.65 o 12 6 0 39.48 46.39 19.44 o 13 6 0 189.03 193.62 24.03 o 14 6 0 23.27 13.99 18.03 o 15 6 0 112.08 74.70 31.97 o 16 6 0 0.47 6.17 20.27 o 17 6 0 64.57 79.28 23.26 o 18 6 0 62.55 67.75 26.66 o 1 7 0 1102.78 1249.73 34.05 o 2 7 0 238.77 306.81 25.50 o 3 7 0 179.04 210.41 16.52 o 4 7 0 162.48 199.58 16.27 o 5 7 0 689.95 643.19 23.81 o 6 7 0 674.54 618.14 22.79 o 7 7 0 52.16 81.48 15.01 o 8 7 0 212.54 237.38 19.42 o 9 7 0 66.28 58.29 13.60 o 10 7 0 18.61 6.22 16.11 o 11 7 0 235.27 257.09 24.73 o 12 7 0 33.47 42.34 18.73 o 13 7 0 1.67 12.00 17.59 o 14 7 0 263.27 281.52 27.11 o 15 7 0 228.45 192.09 26.01 o 16 7 0 143.08 117.74 24.36 o 17 7 0 103.68 84.06 29.74 o 18 7 0 5.88 -11.22 22.47 o 0 8 0 3885.49 4223.63 104.80 o 1 8 0 169.41 172.82 16.53 o 2 8 0 24.86 16.10 12.81 o 3 8 0 848.77 818.92 31.83 o 4 8 0 1381.61 1426.94 32.95 o 5 8 0 2.05 -12.86 12.14 o 6 8 0 79.89 117.71 17.01 o 7 8 0 458.43 460.61 22.46 o 8 8 0 426.07 415.77 23.71 o 9 8 0 0.68 -0.81 20.01 o 10 8 0 222.21 216.35 29.86 o 11 8 0 8.30 58.95 24.53 o 12 8 0 67.37 79.60 20.82 o 13 8 0 14.70 11.87 17.78 o 14 8 0 427.10 465.56 31.60 o 15 8 0 65.03 2.02 34.89 o 16 8 0 269.67 251.29 28.78 o 17 8 0 10.57 -12.05 21.13 o 1 9 0 299.75 313.56 21.25 o 2 9 0 117.17 116.98 16.83 o 3 9 0 527.73 549.43 23.79 o 4 9 0 603.58 591.08 24.52 o 5 9 0 84.49 108.85 17.38 o 6 9 0 87.40 115.07 23.88 o 7 9 0 0.23 -18.80 14.03 o 8 9 0 615.98 573.08 33.56 o 9 9 0 390.26 375.86 61.54 o 10 9 0 8.69 7.89 22.24 o 11 9 0 616.07 530.92 36.15 o 12 9 0 216.89 198.67 32.17 o 13 9 0 1.98 -33.61 22.41 o 14 9 0 0.24 3.27 25.00 o 15 9 0 186.75 121.14 52.25 o 16 9 0 45.56 34.49 28.63 o 0 10 0 386.72 417.22 37.77 o 1 10 0 458.10 463.28 30.59 o 2 10 0 26.16 5.64 15.32 o 3 10 0 19.59 22.73 15.48 o 4 10 0 0.04 -1.15 15.03 o 5 10 0 792.92 784.72 32.74 o 6 10 0 654.26 592.54 26.39 o 7 10 0 2090.72 1987.68 57.66 o 8 10 0 539.62 521.59 34.17 o 9 10 0 3716.05 3562.63 81.99 o 10 10 0 207.73 247.45 32.25 o 11 10 0 66.76 71.70 26.97 o 12 10 0 125.59 93.65 54.75 o 13 10 0 151.53 152.34 31.81 o 14 10 0 10.81 -24.81 23.39 o 15 10 0 43.89 39.31 38.16 o 16 10 0 6.50 -39.83 27.41 o 1 11 0 16.83 27.02 16.43 o 2 11 0 409.55 413.27 24.48 o 3 11 0 139.89 160.03 21.33 o 4 11 0 1.81 -3.47 15.75 o 5 11 0 79.54 69.67 18.84 o 6 11 0 115.95 127.87 26.73 o 7 11 0 287.40 306.46 41.16 o 8 11 0 1349.39 1287.05 49.53 o 9 11 0 7.00 -11.17 21.49 o 10 11 0 0.08 -27.39 22.59 o 11 11 0 133.71 127.01 33.97 o 12 11 0 27.08 9.10 24.37 o 13 11 0 28.92 15.51 58.44 o 14 11 0 0.19 -0.72 59.94 o 15 11 0 13.75 9.62 28.13 o 0 12 0 422.54 417.62 44.76 o 1 12 0 46.32 37.58 27.27 o 2 12 0 254.88 240.99 23.94 o 3 12 0 65.73 77.61 20.57 o 4 12 0 520.75 508.78 28.86 o 5 12 0 487.01 493.16 28.09 o 6 12 0 26.66 -8.11 21.95 o 7 12 0 850.58 833.51 42.04 o 8 12 0 302.59 267.29 34.37 o 9 12 0 51.93 5.90 24.71 o 10 12 0 0.02 -17.65 22.84 o 11 12 0 89.24 99.07 29.50 o 12 12 0 52.75 71.58 29.69 o 13 12 0 3.26 -35.71 23.80 o 14 12 0 51.65 33.60 42.86 o 1 13 0 181.40 185.64 23.86 o 2 13 0 29.25 44.76 18.26 o 3 13 0 106.51 139.51 22.74 o 4 13 0 54.83 70.39 20.93 o 5 13 0 22.74 27.77 24.24 o 6 13 0 199.86 254.64 54.05 o 7 13 0 263.51 303.25 35.95 o 8 13 0 7.81 -19.16 22.27 o 9 13 0 171.55 126.17 30.00 o 10 13 0 53.76 76.61 28.35 o 11 13 0 0.66 -36.64 24.43 o 12 13 0 13.87 9.97 29.28 o 0 14 0 1251.00 1150.02 49.07 o 1 14 0 5.56 3.81 18.70 o 2 14 0 28.54 41.80 20.12 o 3 14 0 5.86 3.69 18.27 o 4 14 0 393.95 414.62 38.43 o 5 14 0 191.42 170.12 31.58 o 6 14 0 48.34 29.22 26.59 o 7 14 0 5.55 -4.58 24.70 o 8 14 0 2.00 -0.60 30.07 o 9 14 0 0.26 -10.91 30.57 o 10 14 0 2.11 4.39 28.89 o 11 14 0 25.73 21.07 28.70 o 1 15 0 5.69 -9.73 16.16 o 2 15 0 12.86 24.42 21.43 o 3 15 0 93.29 29.99 25.11 o 4 15 0 130.86 152.88 36.76 o 5 15 0 25.12 0.24 34.57 o 6 15 0 6.23 -4.58 25.55 o 7 15 0 8.36 -23.88 25.42 o 8 15 0 0.01 -25.58 27.94 o 9 15 0 10.68 -30.37 25.20 o 0 16 0 3.23 -36.37 26.47 o 1 16 0 20.14 11.41 18.33 o 2 16 0 21.37 25.18 30.87 o 3 16 0 9.93 -28.87 34.77 o 4 16 0 5.23 -1.77 26.93 o 5 16 0 0.70 -37.64 25.09 o 6 16 0 39.94 26.24 29.95 o 7 16 0 45.40 104.39 32.77 o 1 17 0 105.64 138.39 30.72 o 2 17 0 188.51 179.72 28.80 o -19 1 1 0.54 -18.51 27.45 o -18 1 1 61.57 58.90 20.69 o -17 1 1 91.58 70.13 20.24 o -16 1 1 0.01 13.82 13.16 o -15 1 1 409.58 433.09 23.45 o -14 1 1 807.28 786.77 26.05 o -13 1 1 526.69 505.02 21.87 o -12 1 1 382.29 385.27 20.01 o -11 1 1 14.57 25.13 11.60 o -10 1 1 1610.90 1626.77 30.82 o -9 1 1 883.23 824.11 21.29 o -8 1 1 80.22 133.06 12.09 o -7 1 1 191.16 222.47 14.25 o -6 1 1 10690.14 10529.83 98.25 o -5 1 1 1599.61 1410.10 22.71 o -4 1 1 88.71 92.74 6.76 o -3 1 1 2339.30 2133.71 22.00 o -2 1 1 22.51 29.87 4.88 o -1 1 1 2329.04 2409.52 25.45 o 0 1 1 183.98 180.35 7.64 o 1 1 1 396.98 402.74 8.99 o 2 1 1 54.48 65.01 6.11 o 3 1 1 6081.75 5540.06 50.12 o 4 1 1 211.51 167.96 12.98 o 5 1 1 17.46 30.40 7.17 o 6 1 1 670.51 811.60 14.84 o 7 1 1 1111.58 996.12 17.14 o 8 1 1 3861.01 3795.12 39.89 o 9 1 1 27.19 45.33 8.71 o 10 1 1 463.90 449.49 14.61 o 11 1 1 455.82 437.70 16.68 o 12 1 1 340.54 341.01 16.91 o 13 1 1 72.54 97.87 15.80 o 14 1 1 57.67 82.15 19.68 o 15 1 1 92.84 132.38 20.83 o 16 1 1 284.46 318.77 34.67 o 17 1 1 295.69 387.02 38.48 o 18 1 1 25.04 21.74 42.76 o 19 1 1 2.67 15.93 24.86 o -19 2 1 0.27 3.01 30.66 o -18 2 1 7.82 61.34 21.86 o -17 2 1 212.78 223.74 27.96 o -16 2 1 22.47 16.88 17.51 o -15 2 1 304.45 360.06 23.26 o -14 2 1 608.76 576.29 33.86 o -13 2 1 70.91 86.20 14.90 o -12 2 1 100.37 93.38 14.13 o -11 2 1 1596.78 1526.45 46.54 o -10 2 1 1329.37 1324.93 28.04 o -9 2 1 560.43 602.36 19.38 o -8 2 1 259.02 299.45 16.58 o -7 2 1 553.62 551.42 22.26 o -6 2 1 1715.76 1618.95 26.15 o -4 2 1 146.60 202.27 15.43 o -3 2 1 1251.76 1216.52 19.16 o -2 2 1 18503.58 18137.01 178.60 o -1 2 1 309.25 284.97 8.97 o 0 2 1 402.23 405.86 11.44 o 1 2 1 1753.75 1797.29 19.73 o 2 2 1 1563.31 1489.71 24.59 o 3 2 1 118.12 153.15 9.76 o 4 2 1 6684.67 6175.63 60.43 o 5 2 1 4607.37 4345.22 48.49 o 6 2 1 375.31 398.41 11.17 o 7 2 1 1.54 15.93 6.82 o 8 2 1 1777.02 1711.61 23.97 o 9 2 1 596.13 592.42 15.13 o 10 2 1 36.53 53.87 9.46 o 11 2 1 10.74 26.29 9.79 o 12 2 1 895.27 857.89 30.03 o 13 2 1 1124.66 1038.74 53.57 o 14 2 1 111.19 118.52 21.39 o 15 2 1 484.62 494.65 27.52 o 16 2 1 373.16 387.64 36.24 o 17 2 1 112.69 82.69 29.16 o 18 2 1 0.00 42.35 25.55 o 19 2 1 40.06 10.81 25.75 o -19 3 1 6.67 5.45 23.70 o -18 3 1 53.70 21.84 26.08 o -17 3 1 457.99 522.52 34.71 o -16 3 1 299.64 352.22 29.70 o -15 3 1 873.02 837.54 33.14 o -14 3 1 456.96 417.75 21.56 o -13 3 1 245.33 291.59 22.18 o -12 3 1 46.35 72.19 14.10 o -11 3 1 478.71 444.59 22.87 o -10 3 1 179.78 206.92 16.26 o -9 3 1 875.57 858.70 26.39 o -8 3 1 93.30 107.76 12.15 o -7 3 1 136.69 191.27 13.14 o -6 3 1 78.10 115.31 10.75 o -5 3 1 0.78 5.84 9.89 o -4 3 1 2384.69 2339.43 30.56 o -3 3 1 13.68 27.04 9.25 o -2 3 1 4.99 51.01 26.48 o -1 3 1 519.26 539.26 14.41 o 0 3 1 8280.64 7760.28 101.64 o 1 3 1 61.24 87.67 9.40 o 2 3 1 6601.43 6392.46 54.57 o 3 3 1 137.22 131.28 10.61 o 4 3 1 411.45 440.82 14.08 o 5 3 1 946.08 876.07 15.85 o 6 3 1 2430.78 2226.02 32.28 o 7 3 1 123.82 127.69 9.17 o 8 3 1 172.66 163.62 10.87 o 9 3 1 498.50 464.42 14.10 o 10 3 1 563.88 520.47 15.40 o 11 3 1 744.80 767.85 28.49 o 12 3 1 3.05 -2.32 15.24 o 13 3 1 268.90 331.15 26.07 o 14 3 1 144.31 165.20 22.27 o 15 3 1 79.81 82.53 20.33 o 16 3 1 72.62 52.50 29.71 o 17 3 1 151.31 194.73 89.91 o 18 3 1 149.94 126.82 30.70 o 19 3 1 278.71 302.84 38.34 o -19 4 1 109.35 148.28 26.85 o -18 4 1 23.43 63.86 23.65 o -17 4 1 0.12 8.14 19.43 o -16 4 1 136.79 104.41 22.96 o -15 4 1 15.33 22.24 18.33 o -14 4 1 31.40 41.27 15.01 o -13 4 1 221.49 217.16 17.13 o -12 4 1 812.86 735.40 24.80 o -11 4 1 882.26 840.63 24.82 o -10 4 1 4.19 25.33 12.20 o -9 4 1 719.21 669.22 31.44 o -8 4 1 993.97 1050.74 24.09 o -7 4 1 67.88 93.25 11.43 o -6 4 1 391.86 400.77 16.15 o -5 4 1 274.97 252.96 14.91 o -4 4 1 3269.31 3069.34 39.53 o -3 4 1 1320.10 1249.85 24.50 o -2 4 1 51.80 55.13 10.35 o -1 4 1 16.81 21.26 10.66 o 0 4 1 7.49 9.37 9.96 o 1 4 1 889.88 841.56 24.34 o 2 4 1 0.05 -6.03 8.78 o 3 4 1 78.91 94.22 10.27 o 4 4 1 43.25 80.47 11.25 o 5 4 1 1463.37 1417.41 20.09 o 6 4 1 445.49 375.21 11.67 o 7 4 1 481.01 492.88 13.30 o 8 4 1 173.90 205.07 16.56 o 9 4 1 20.24 20.62 8.33 o 10 4 1 1149.60 1121.69 25.95 o 11 4 1 1.11 13.43 15.87 o 12 4 1 44.65 57.92 18.45 o 13 4 1 85.63 119.04 21.08 o 14 4 1 253.10 295.84 26.06 o 15 4 1 476.69 485.99 37.44 o 16 4 1 18.27 25.81 20.13 o 17 4 1 3.81 -9.25 22.67 o 18 4 1 11.47 -12.74 61.34 o 19 4 1 4.00 -24.38 32.67 o -18 5 1 33.95 -1.07 20.58 o -17 5 1 0.02 8.32 20.57 o -16 5 1 19.54 4.33 19.03 o -15 5 1 123.89 158.54 45.80 o -14 5 1 141.84 136.60 22.29 o -13 5 1 79.47 46.40 15.59 o -12 5 1 406.65 433.24 21.94 o -11 5 1 2.87 -5.67 12.43 o -10 5 1 647.26 679.22 22.94 o -9 5 1 158.50 179.48 15.99 o -8 5 1 300.86 309.31 17.46 o -7 5 1 994.66 990.69 23.37 o -6 5 1 9.87 17.73 10.62 o -5 5 1 378.93 385.83 17.00 o -4 5 1 1867.86 1921.56 33.29 o -3 5 1 6.71 42.72 10.70 o -2 5 1 31.29 24.69 10.16 o -1 5 1 2384.96 2265.44 43.61 o 0 5 1 2169.54 2157.16 42.02 o 1 5 1 37.88 52.65 10.45 o 2 5 1 1942.83 1932.38 32.32 o 3 5 1 5134.32 4859.14 70.93 o 4 5 1 153.13 158.69 13.29 o 5 5 1 11.39 19.81 8.10 o 6 5 1 1232.86 1075.91 21.47 o 7 5 1 296.79 290.33 13.31 o 8 5 1 0.18 9.80 8.73 o 9 5 1 283.45 336.01 22.55 o 10 5 1 76.67 102.13 39.33 o 11 5 1 11.38 8.83 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