data_2105928 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6730 _cell_length_b 12.4007 _cell_length_c 12.9749 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7859 _[local]_cod_data_source_file xk5015cmpd_6_0.001_kbarsup56.hkl _[local]_cod_data_source_block cmpd_6_0.001_kbar _shelx_title ' S3PTI1 in P2(1)2(1)2(1) ambient pressure' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.83 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 16213.01 16331.38 376.68 o 4 0 0 12480.04 14103.44 537.76 o 6 0 0 2315.59 2379.81 257.71 o 8 0 0 272.58 8.33 164.60 o 3 1 0 6474.42 7465.02 201.91 o 4 1 0 18660.69 19697.76 591.13 o 5 1 0 1407.66 1387.01 132.93 o 6 1 0 1907.58 2206.12 211.75 o 7 1 0 3192.78 3718.92 379.00 o 8 1 0 1325.20 1200.06 205.24 o 9 1 0 696.02 815.55 351.38 o 1 2 0 90812.75 128990.45 2818.44 o 2 2 0 40855.62 47828.09 689.92 o 3 2 0 27575.93 31429.24 598.83 o 4 2 0 10020.91 9832.43 268.02 o 5 2 0 17273.77 18421.99 652.88 o 6 2 0 2421.22 3141.39 263.09 o 7 2 0 5.46 -13.41 92.50 o 8 2 0 56.44 -38.65 141.34 o 9 2 0 254.15 61.05 149.11 o 1 3 0 37648.55 53018.34 1397.06 o 2 3 0 6785.50 9055.79 300.64 o 3 3 0 11221.05 12728.07 327.69 o 4 3 0 6872.35 6828.39 278.47 o 5 3 0 0.74 62.93 54.17 o 6 3 0 17.88 160.02 92.28 o 7 3 0 729.82 815.09 203.86 o 8 3 0 2951.47 3873.12 437.09 o 9 3 0 170.50 -97.32 104.62 o 0 4 0 46185.40 63948.80 2048.43 o 1 4 0 19839.86 23963.26 782.84 o 2 4 0 12100.03 12605.12 357.36 o 3 4 0 16772.53 15943.05 599.86 o 4 4 0 46124.92 49903.07 1222.96 o 5 4 0 589.82 646.54 89.90 o 6 4 0 270.81 326.82 112.90 o 7 4 0 76.94 188.44 128.09 o 8 4 0 7.04 151.48 140.76 o 9 4 0 80.21 502.03 285.72 o 1 5 0 134.01 122.25 55.57 o 2 5 0 29223.38 30118.93 690.81 o 3 5 0 8899.34 9351.68 413.60 o 4 5 0 1783.23 1881.47 189.12 o 5 5 0 2498.44 2250.83 175.19 o 6 5 0 910.89 977.56 189.77 o 7 5 0 1621.04 2081.32 485.14 o 8 5 0 337.51 383.94 158.92 o 9 5 0 228.36 730.78 430.73 o 0 6 0 41740.34 38685.57 2307.54 o 1 6 0 12773.51 13133.08 628.02 o 2 6 0 12006.88 10461.21 430.82 o 3 6 0 6750.12 6760.23 560.36 o 4 6 0 36.81 97.74 82.18 o 5 6 0 6648.02 7215.90 350.77 o 6 6 0 0.21 33.41 69.73 o 7 6 0 432.96 222.05 175.58 o 8 6 0 93.03 138.39 139.74 o 1 7 0 15627.28 14755.78 718.14 o 2 7 0 9630.81 9128.43 428.57 o 3 7 0 8329.68 7475.94 505.60 o 4 7 0 3052.31 3196.06 291.64 o 5 7 0 1593.85 1787.85 175.73 o 6 7 0 51.61 -27.13 90.96 o 7 7 0 760.35 915.59 224.00 o 8 7 0 435.20 382.89 267.91 o 0 8 0 32059.72 32255.76 1714.06 o 1 8 0 253.61 155.70 79.00 o 2 8 0 121.66 27.08 77.18 o 3 8 0 5968.67 5485.53 494.86 o 4 8 0 316.88 330.89 97.99 o 5 8 0 24.27 122.15 58.38 o 6 8 0 5273.04 5252.08 380.08 o 7 8 0 69.02 197.98 125.83 o 8 8 0 195.91 330.33 299.21 o 1 9 0 2508.35 2497.64 237.50 o 2 9 0 10050.27 9508.66 644.33 o 3 9 0 3750.87 4078.34 588.83 o 4 9 0 251.38 228.98 126.85 o 5 9 0 6.40 -201.18 100.59 o 6 9 0 1615.16 2100.52 293.62 o 7 9 0 747.89 1448.61 369.27 o 8 9 0 99.70 289.33 141.77 o 0 10 0 648.49 475.48 252.81 o 1 10 0 6411.68 5441.40 477.41 o 2 10 0 1174.29 1263.95 170.79 o 3 10 0 51.17 -28.68 103.68 o 4 10 0 1024.18 1374.37 233.43 o 5 10 0 2583.65 2857.70 263.14 o 6 10 0 226.24 384.99 144.41 o 7 10 0 258.79 923.51 428.28 o 1 11 0 2146.92 1636.17 227.23 o 2 11 0 6403.36 3986.06 737.01 o 3 11 0 2256.19 2318.05 262.85 o 4 11 0 19.95 20.90 67.73 o 5 11 0 99.04 128.19 93.98 o 6 11 0 155.04 179.54 171.92 o 7 11 0 338.58 -207.55 395.87 o 0 12 0 222.05 344.64 337.95 o 1 12 0 215.37 98.97 105.60 o 2 12 0 3936.08 3262.77 552.50 o 3 12 0 3.05 9.97 131.94 o 4 12 0 1529.60 1193.08 356.14 o 5 12 0 30.36 19.95 87.53 o 6 12 0 792.22 535.72 369.54 o 1 13 0 838.58 739.93 268.44 o 2 13 0 1911.38 1966.76 304.51 o 3 13 0 1236.82 1209.57 203.00 o 4 13 0 86.37 109.29 109.86 o 5 13 0 39.55 51.11 76.93 o 0 14 0 642.12 449.68 235.31 o 1 14 0 846.58 376.85 204.32 o 2 14 0 78.45 211.37 187.55 o 3 14 0 123.94 28.25 137.83 o 4 14 0 154.66 316.60 354.12 o 1 0 1 44921.30 68197.90 2805.33 o 2 0 1 13423.87 14466.77 802.71 o 3 0 1 15732.44 18572.30 626.01 o 4 0 1 8555.29 9059.45 464.84 o 5 0 1 10534.82 10938.60 374.73 o 6 0 1 6573.11 6745.14 372.12 o 7 0 1 734.13 1006.00 165.83 o 8 0 1 1892.91 2540.04 511.43 o 9 0 1 19.53 98.50 108.09 o -9 1 1 194.78 400.59 225.80 o -8 1 1 1138.87 1639.50 283.16 o -7 1 1 2942.65 3683.54 317.86 o -6 1 1 1642.64 1582.95 182.11 o -5 1 1 16639.96 15460.29 528.59 o -4 1 1 15226.57 15121.13 591.38 o -3 1 1 1060.18 814.05 115.97 o -2 1 1 2862.02 3010.44 245.11 o -1 1 1 45046.25 61825.56 1311.62 o 1 1 1 45847.04 60110.78 2646.49 o 2 1 1 3914.01 4505.92 266.16 o 3 1 1 1600.91 1415.52 165.36 o 4 1 1 17110.53 16905.42 463.97 o 5 1 1 14822.89 13998.03 467.49 o 6 1 1 1868.52 1782.23 218.54 o 7 1 1 3093.93 3244.78 351.84 o 8 1 1 1215.43 1433.68 262.50 o 9 1 1 201.46 329.59 150.54 o -9 2 1 262.93 102.04 276.37 o -8 2 1 320.55 211.26 134.66 o -7 2 1 2699.42 3403.25 268.24 o -6 2 1 287.48 150.88 82.37 o -5 2 1 306.93 205.43 81.58 o -4 2 1 20970.44 20455.41 532.55 o -3 2 1 25464.64 25460.89 683.16 o -2 2 1 1308.41 1688.06 166.61 o -1 2 1 16121.44 19745.26 586.19 o 0 2 1 75040.44 100627.80 1306.24 o 1 2 1 16941.80 20863.04 594.98 o 2 2 1 1050.02 1365.09 210.42 o 3 2 1 22455.00 23876.74 804.20 o 4 2 1 22036.88 21874.39 630.84 o 5 2 1 299.79 279.19 48.99 o 6 2 1 451.61 376.71 117.69 o 7 2 1 2586.77 2897.59 390.54 o 8 2 1 274.41 377.01 127.78 o 9 2 1 268.51 147.37 128.44 o -9 3 1 512.39 1754.60 466.88 o -8 3 1 346.40 382.36 156.04 o -7 3 1 624.28 804.99 159.93 o -6 3 1 2648.92 2374.93 212.14 o -5 3 1 7434.86 6872.15 363.67 o -4 3 1 7433.77 7019.93 276.31 o -3 3 1 26716.59 27054.80 796.43 o -2 3 1 15149.68 16926.43 816.47 o -1 3 1 68752.62 75928.62 2219.98 o 0 3 1 19465.24 24112.70 529.69 o 1 3 1 78021.38 84273.51 1146.07 o 2 3 1 14157.09 16237.35 639.99 o 3 3 1 27994.26 28366.02 677.90 o 4 3 1 7193.70 6401.10 275.92 o 5 3 1 7798.54 7299.51 307.92 o 6 3 1 2767.87 3104.94 311.05 o 7 3 1 542.32 352.62 133.05 o 8 3 1 383.43 613.04 169.99 o 9 3 1 550.08 838.62 210.43 o -9 4 1 147.90 541.25 243.06 o -8 4 1 798.69 1853.56 491.96 o -7 4 1 247.76 123.67 81.18 o -6 4 1 2119.67 2035.84 232.09 o -5 4 1 3846.65 3516.26 212.27 o -4 4 1 12352.00 11328.45 402.71 o -3 4 1 7260.33 6536.43 277.90 o -2 4 1 20781.29 21550.43 780.28 o -1 4 1 33014.53 35781.69 872.71 o 0 4 1 10448.23 10458.12 347.30 o 1 4 1 30628.84 32534.11 529.39 o 2 4 1 19556.91 19065.93 692.60 o 3 4 1 7231.53 6682.36 307.70 o 4 4 1 11498.00 11028.15 433.36 o 5 4 1 3956.84 3831.01 268.21 o 6 4 1 1761.71 1875.15 225.83 o 7 4 1 330.29 349.91 186.15 o 8 4 1 743.28 903.35 282.40 o 9 4 1 166.99 76.69 151.51 o -9 5 1 171.90 130.78 295.08 o -8 5 1 889.94 935.65 424.01 o -7 5 1 238.52 330.39 123.76 o -6 5 1 848.97 949.35 183.80 o -5 5 1 7766.90 7272.58 351.82 o -4 5 1 9824.16 8741.14 393.44 o -3 5 1 30009.23 27764.87 891.61 o -2 5 1 209.37 198.56 56.92 o -1 5 1 6110.11 5745.80 367.54 o 0 5 1 9287.92 9026.01 305.39 o 1 5 1 4425.58 4720.01 245.03 o 2 5 1 187.23 129.08 53.08 o 3 5 1 29346.31 25586.66 699.02 o 4 5 1 10595.72 10215.00 474.32 o 5 5 1 9046.11 8114.16 465.30 o 6 5 1 952.59 798.79 192.49 o 8 5 1 985.52 1438.93 374.66 o 9 5 1 172.03 125.07 177.51 o -8 6 1 63.14 -95.76 194.74 o -7 6 1 1622.80 2066.31 283.59 o -6 6 1 1569.27 2181.09 241.54 o -5 6 1 519.60 416.95 96.16 o -4 6 1 4412.48 4325.79 290.99 o -3 6 1 18378.17 17736.16 572.15 o -2 6 1 2939.86 2600.90 229.64 o -1 6 1 10022.20 9268.89 397.91 o 0 6 1 9946.81 9810.63 490.85 o 1 6 1 11103.92 10253.35 382.03 o 2 6 1 2853.92 3135.87 210.93 o 3 6 1 17101.38 15322.06 662.26 o 4 6 1 4332.19 3634.87 315.53 o 5 6 1 551.94 429.58 126.82 o 6 6 1 1418.94 1521.04 171.94 o 7 6 1 1279.37 1086.03 260.02 o 8 6 1 60.32 368.91 275.34 o -8 7 1 110.79 243.64 322.01 o -7 7 1 1349.43 2100.96 352.88 o -6 7 1 1978.84 2102.36 286.05 o -5 7 1 3721.77 4044.32 276.53 o -4 7 1 2667.25 2637.04 231.68 o -3 7 1 202.60 248.70 74.17 o -2 7 1 17661.89 16970.05 583.72 o -1 7 1 16038.14 14885.71 554.76 o 0 7 1 2195.10 2101.52 224.00 o 1 7 1 15764.36 13945.42 503.98 o 2 7 1 18339.47 17033.79 632.41 o 3 7 1 35.51 -76.60 61.07 o 4 7 1 3291.05 3410.69 306.68 o 5 7 1 4451.00 4580.38 343.96 o 6 7 1 1979.18 1956.03 230.89 o 7 7 1 1287.12 1960.89 353.70 o 8 7 1 164.70 312.60 201.26 o -8 8 1 453.41 1033.22 376.36 o -7 8 1 86.78 -96.68 126.46 o -6 8 1 675.87 843.01 180.90 o -5 8 1 3684.41 4496.98 332.78 o -4 8 1 1992.18 1990.46 216.43 o -3 8 1 951.28 829.14 110.67 o -2 8 1 10491.75 10041.42 579.96 o -1 8 1 3040.41 2646.35 233.12 o 0 8 1 4135.96 3681.00 337.24 o 1 8 1 2399.87 1886.98 226.72 o 2 8 1 10185.34 9082.03 447.00 o 3 8 1 790.64 607.58 82.63 o 4 8 1 1642.14 1598.04 194.79 o 5 8 1 3322.18 3874.93 296.70 o 6 8 1 578.60 608.01 134.30 o 7 8 1 82.37 168.18 228.98 o 8 8 1 427.32 613.38 232.57 o -7 9 1 306.04 1029.32 497.70 o -6 9 1 818.38 1177.54 234.00 o -5 9 1 806.92 800.65 148.06 o -4 9 1 1993.18 2091.53 240.21 o -3 9 1 133.48 200.06 86.33 o -2 9 1 1793.08 1895.66 298.91 o -1 9 1 20869.05 20081.76 733.27 o 0 9 1 7783.91 7160.18 523.20 o 1 9 1 22433.78 19353.87 769.71 o 2 9 1 1869.46 1756.97 197.35 o 3 9 1 237.36 229.25 72.24 o 4 9 1 2194.55 2027.59 258.98 o 5 9 1 888.50 656.20 158.19 o 6 9 1 765.71 731.15 148.01 o 7 9 1 287.52 345.26 339.54 o -7 10 1 778.00 1337.36 415.31 o -6 10 1 827.97 668.18 450.69 o -5 10 1 63.24 -84.74 71.54 o -4 10 1 426.50 345.11 124.17 o -3 10 1 3797.76 4174.97 366.08 o -2 10 1 484.66 395.54 87.68 o -1 10 1 1700.09 1400.59 213.96 o 0 10 1 920.92 1097.73 182.12 o 1 10 1 1875.01 1322.00 195.66 o 2 10 1 458.71 403.40 134.33 o 3 10 1 3577.02 3531.74 384.64 o 4 10 1 332.52 263.37 100.04 o 5 10 1 63.37 99.38 115.96 o 6 10 1 807.09 760.41 160.29 o 7 10 1 760.41 732.57 289.85 o -6 11 1 658.20 927.40 267.11 o -5 11 1 776.00 984.51 242.58 o -4 11 1 704.31 945.07 221.35 o -3 11 1 4000.98 4914.01 474.74 o -2 11 1 3392.05 3875.02 364.52 o -1 11 1 1593.60 1422.61 160.37 o 0 11 1 1845.07 942.40 374.30 o 1 11 1 1967.66 1522.37 224.35 o 2 11 1 3268.41 2589.34 394.27 o 3 11 1 3995.30 3334.19 521.57 o 4 11 1 797.65 658.13 325.77 o 5 11 1 576.26 331.84 228.32 o 6 11 1 676.50 951.74 233.36 o -6 12 1 150.37 122.60 131.21 o -5 12 1 402.35 403.26 106.45 o -4 12 1 85.40 115.91 191.19 o -3 12 1 12.27 10.89 78.73 o -2 12 1 2705.48 3208.70 298.37 o -1 12 1 552.84 377.97 169.80 o 0 12 1 92.14 11.78 78.96 o 1 12 1 488.01 310.64 134.55 o 2 12 1 2785.79 2394.83 475.33 o 3 12 1 3.80 24.68 136.28 o 4 12 1 79.87 236.74 316.69 o 5 12 1 426.88 434.83 121.06 o 6 12 1 159.12 75.80 162.56 o -5 13 1 389.30 526.53 345.42 o -4 13 1 460.93 436.24 238.11 o -3 13 1 1130.58 1349.31 353.27 o -2 13 1 1343.69 2104.41 405.78 o -1 13 1 1192.63 1047.96 215.97 o 0 13 1 457.24 318.03 141.62 o 1 13 1 1056.10 717.28 282.33 o 2 13 1 1254.16 1487.30 309.18 o 3 13 1 1056.23 1468.64 299.42 o 4 13 1 386.97 466.61 252.19 o 5 13 1 491.93 516.00 215.44 o -4 14 1 171.26 -39.29 120.67 o -3 14 1 833.51 667.89 238.50 o -2 14 1 167.92 232.34 208.77 o -1 14 1 487.69 149.59 153.38 o 0 14 1 328.79 120.92 114.67 o 1 14 1 439.43 494.20 175.17 o 2 14 1 143.96 169.83 183.69 o 3 14 1 912.36 1535.41 401.98 o 4 14 1 164.50 92.09 268.72 o -2 15 1 203.53 364.64 223.49 o -1 15 1 887.11 906.08 538.08 o 0 15 1 321.00 206.79 117.46 o 1 15 1 767.15 1018.76 350.66 o 2 15 1 251.52 508.42 204.69 o 2 0 2 66942.79 72937.58 3758.04 o 3 0 2 27867.52 36767.05 1917.92 o 4 0 2 142.01 104.65 108.79 o 5 0 2 77.86 177.14 118.63 o 6 0 2 94.27 19.25 67.62 o 7 0 2 3111.83 3367.72 517.63 o 8 0 2 319.68 473.40 226.65 o 9 0 2 318.52 629.97 189.77 o -9 1 2 184.87 320.53 170.67 o -8 1 2 39.63 -73.14 73.55 o -7 1 2 148.11 244.90 147.61 o -6 1 2 1718.12 1672.72 229.88 o -5 1 2 11430.55 11362.94 1701.06 o -4 1 2 10441.29 10591.42 714.79 o -3 1 2 4902.35 4777.23 1261.14 o -2 1 2 10027.55 12889.81 1489.91 o 2 1 2 9045.40 9077.63 1030.39 o 3 1 2 5240.15 5657.96 460.97 o 4 1 2 10072.25 10291.51 511.93 o 5 1 2 13740.29 13159.91 1235.54 o 6 1 2 1480.11 1363.40 181.48 o 7 1 2 113.80 21.12 104.30 o 8 1 2 33.16 162.19 126.66 o 9 1 2 191.55 99.65 92.58 o -9 2 2 114.48 -2.07 223.27 o -8 2 2 1600.26 1884.62 304.23 o -7 2 2 849.62 807.41 193.76 o -6 2 2 4683.03 4258.22 491.65 o -5 2 2 2008.60 1347.16 250.74 o -4 2 2 25405.47 22180.95 895.24 o -3 2 2 10161.17 11093.80 718.91 o -2 2 2 49508.10 56632.72 1665.32 o -1 2 2 4475.24 5418.14 512.21 o 0 2 2 17048.78 21290.24 1493.52 o 1 2 2 4889.62 5822.57 723.40 o 2 2 2 50334.85 53751.94 5988.25 o 3 2 2 10389.70 11846.48 695.82 o 4 2 2 21620.56 22549.22 822.13 o 5 2 2 2008.05 1911.15 235.74 o 6 2 2 3785.96 3577.05 271.01 o 7 2 2 887.11 1356.77 261.75 o 8 2 2 1723.52 2158.05 312.58 o 9 2 2 114.99 139.51 169.92 o -8 3 2 222.07 257.64 134.65 o -7 3 2 141.56 199.79 99.26 o -6 3 2 3468.45 3814.64 495.81 o -5 3 2 4226.12 3878.61 401.97 o -4 3 2 8352.25 6996.13 472.54 o -3 3 2 8468.86 7985.56 665.74 o -2 3 2 25442.83 26719.71 1120.40 o -1 3 2 29278.97 33822.79 1262.93 o 0 3 2 37318.66 42236.48 1042.26 o 1 3 2 26833.04 29931.26 962.60 o 2 3 2 26430.68 27453.25 1495.10 o 3 3 2 7988.65 7440.29 541.57 o 4 3 2 9442.19 9550.00 547.63 o 5 3 2 4211.18 4037.61 307.13 o 6 3 2 4009.62 4386.30 387.42 o 7 3 2 223.90 633.79 221.57 o 8 3 2 290.57 -79.31 436.00 o 9 3 2 174.54 266.75 200.57 o -8 4 2 61.57 16.40 86.79 o -7 4 2 3353.39 3702.68 509.28 o -6 4 2 2545.38 2850.36 467.52 o -5 4 2 186.51 177.27 119.84 o -4 4 2 3355.02 2858.32 348.00 o -3 4 2 35059.10 34764.74 1273.02 o -2 4 2 11414.08 11580.02 477.08 o -1 4 2 14468.21 15327.29 556.97 o 0 4 2 20075.12 21679.29 767.70 o 1 4 2 14934.79 15250.11 648.06 o 2 4 2 11456.96 10508.58 543.33 o 3 4 2 32769.20 30356.88 1696.60 o 4 4 2 3501.49 3264.12 310.09 o 5 4 2 199.62 174.09 138.79 o 6 4 2 2607.88 2576.79 295.32 o 7 4 2 2851.06 3059.00 519.28 o 8 4 2 55.97 67.11 132.91 o 9 4 2 308.95 483.97 218.36 o -8 5 2 37.22 68.98 143.23 o -7 5 2 187.60 257.24 122.94 o -6 5 2 1168.15 1572.77 298.21 o -5 5 2 5417.03 4822.06 374.69 o -4 5 2 10841.12 10380.63 556.42 o -3 5 2 3210.67 2844.58 284.83 o -2 5 2 2778.50 2337.35 191.16 o -1 5 2 20444.86 20572.52 669.12 o 0 5 2 42127.75 42764.85 855.85 o 1 5 2 22311.88 22840.25 629.93 o 2 5 2 3615.86 3064.54 285.43 o 3 5 2 2836.75 2543.78 241.92 o 4 5 2 12466.51 11034.83 579.82 o 5 5 2 6047.39 5104.13 406.35 o 6 5 2 1150.92 1077.14 204.29 o 7 5 2 145.48 116.44 92.77 o 8 5 2 46.69 27.63 215.51 o 9 5 2 269.62 317.92 264.97 o -8 6 2 1009.11 877.36 300.81 o -7 6 2 2.62 -139.20 145.00 o -6 6 2 1777.51 1756.80 264.43 o -5 6 2 949.35 861.68 154.41 o -4 6 2 3643.24 3648.34 308.82 o -3 6 2 894.60 948.66 153.59 o -2 6 2 48158.29 45023.99 1765.05 o -1 6 2 1015.31 747.15 98.00 o 0 6 2 54121.77 51634.92 912.32 o 1 6 2 655.01 691.84 102.14 o 2 6 2 42221.56 37570.74 770.58 o 3 6 2 832.85 851.45 114.98 o 4 6 2 3759.02 3321.95 286.98 o 5 6 2 948.38 747.43 142.52 o 6 6 2 1625.30 1403.78 192.32 o 7 6 2 1.44 205.16 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