# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' nlaso in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 460.88 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8194 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' _cell_length_a 7.1289 _cell_length_b 31.6743 _cell_length_c 13.0217 _cell_angle_alpha 90.000 _cell_angle_beta 98.286 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 1 0 0 41599.79 40395.58 1913.42 o 2 0 0 119122.25 126217.89 5886.57 o 3 0 0 21447.60 22026.79 1181.82 o 4 0 0 14680.75 16522.91 1001.73 o 5 0 0 1923.72 1913.42 562.77 o 6 0 0 966.08 2217.31 619.05 o 7 0 0 75.84 573.23 342.04 o 8 0 0 567.97 495.24 551.51 o 1 1 0 1539.55 1395.07 118.59 o 2 1 0 38627.55 43284.50 1483.52 o 3 1 0 26490.81 27600.00 1013.60 o 4 1 0 40666.56 40741.10 1467.60 o 5 1 0 17.13 -250.74 257.83 o 6 1 0 1516.96 1510.24 259.29 o 7 1 0 6836.51 7110.07 324.35 o 8 1 0 2762.67 4162.76 714.72 o 1 2 0 2246.75 2341.82 132.48 o 2 2 0 0.09 -258.87 258.87 o 3 2 0 890.42 1349.22 647.18 o 4 2 0 226.19 1044.26 274.49 o 5 2 0 353.73 556.93 250.56 o 6 2 0 197.49 212.90 245.60 o 7 2 0 2660.67 2986.32 256.65 o 8 2 0 698.94 2014.07 314.21 o 1 3 0 11314.63 11586.51 314.68 o 2 3 0 41325.75 43413.95 1181.49 o 3 3 0 23749.93 22793.19 678.32 o 4 3 0 1354.47 1987.28 648.80 o 5 3 0 86.05 -70.44 357.46 o 6 3 0 582.15 1476.55 261.43 o 7 3 0 3854.31 3716.57 348.18 o 8 3 0 3.97 578.86 315.40 o 0 4 0 45065.58 44355.80 2502.10 o 1 4 0 40207.96 38367.82 815.57 o 2 4 0 8306.82 9673.87 311.18 o 3 4 0 18348.26 20091.91 492.24 o 4 4 0 24446.12 25181.90 679.92 o 5 4 0 200.93 22.05 220.81 o 6 4 0 8139.52 8870.10 374.65 o 7 4 0 65.23 284.43 257.32 o 8 4 0 426.90 998.12 461.96 o 1 5 0 61597.60 63119.90 1526.20 o 2 5 0 420.35 413.38 153.99 o 3 5 0 4138.07 4344.63 212.24 o 4 5 0 20754.00 19742.69 557.91 o 5 5 0 4207.34 4118.79 307.85 o 6 5 0 5.14 1062.79 333.81 o 7 5 0 2846.62 3543.84 527.99 o 8 5 0 3478.12 2652.06 415.59 o 0 6 0 12406.71 14883.80 1147.73 o 1 6 0 3482.81 4053.56 189.53 o 2 6 0 135.53 147.52 117.36 o 3 6 0 3684.53 3169.61 279.82 o 4 6 0 585.90 740.13 156.72 o 5 6 0 1668.82 1606.12 218.44 o 6 6 0 13309.97 13102.87 454.91 o 7 6 0 7646.64 8205.71 538.48 o 8 6 0 1712.60 2373.40 458.53 o 1 7 0 24259.96 25666.32 864.50 o 2 7 0 5276.01 5126.13 212.75 o 3 7 0 67459.43 61806.46 1334.90 o 4 7 0 379.21 599.62 189.11 o 5 7 0 650.18 640.92 209.96 o 6 7 0 1342.45 1419.40 262.83 o 7 7 0 251.30 394.04 290.58 o 8 7 0 1664.38 1786.49 386.19 o 0 8 0 96.37 459.93 193.66 o 1 8 0 14574.84 14905.10 467.40 o 2 8 0 12563.71 11747.62 337.41 o 3 8 0 5.62 144.06 165.82 o 4 8 0 2532.27 2760.43 222.06 o 5 8 0 2011.71 2940.22 487.10 o 6 8 0 2387.65 2681.63 503.62 o 7 8 0 1462.09 1200.91 337.95 o 8 8 0 309.79 192.21 666.09 o 1 9 0 1905.70 1720.44 173.68 o 2 9 0 3107.10 3394.06 188.24 o 3 9 0 437.41 538.06 163.91 o 4 9 0 267.64 231.71 155.85 o 5 9 0 8976.60 9285.61 372.32 o 6 9 0 8972.91 8832.98 533.06 o 7 9 0 85.27 175.54 295.54 o 8 9 0 906.87 600.76 362.38 o 0 10 0 218.72 285.59 229.81 o 1 10 0 46.51 277.34 170.68 o 2 10 0 10479.54 10322.37 320.48 o 3 10 0 7889.35 8166.38 292.00 o 4 10 0 109.69 466.40 186.65 o 5 10 0 4702.39 4209.20 277.53 o 6 10 0 7579.94 8321.41 523.63 o 7 10 0 1065.54 1755.71 448.37 o 8 10 0 27.29 456.67 461.47 o 1 11 0 14583.17 14090.26 391.84 o 2 11 0 6543.29 6341.96 256.83 o 3 11 0 26684.06 26408.86 645.72 o 4 11 0 410.32 553.09 191.50 o 5 11 0 97.24 -63.43 190.79 o 6 11 0 203.47 570.57 388.79 o 7 11 0 1722.88 1920.75 800.26 o 8 11 0 4046.97 4100.72 526.34 o 0 12 0 12791.18 13323.74 876.08 o 1 12 0 1890.03 1678.81 184.47 o 2 12 0 17644.10 17742.34 519.74 o 3 12 0 3140.16 3153.00 230.41 o 4 12 0 2788.67 2836.03 251.30 o 5 12 0 719.45 1306.91 305.42 o 6 12 0 1323.71 1155.07 359.02 o 7 12 0 4318.29 4178.82 459.52 o 1 13 0 19.96 273.55 148.91 o 2 13 0 5435.73 6125.18 312.01 o 3 13 0 607.82 321.41 179.72 o 4 13 0 4093.63 3836.06 271.95 o 5 13 0 6878.22 6874.81 492.34 o 6 13 0 5199.48 4865.44 799.26 o 7 13 0 1778.11 1285.86 435.79 o 8 13 0 5.49 -178.10 381.48 o 0 14 0 56940.14 56381.60 2723.75 o 1 14 0 143.05 234.86 145.80 o 2 14 0 43329.30 45432.54 1143.36 o 3 14 0 102.72 255.00 187.23 o 4 14 0 584.09 578.62 204.33 o 5 14 0 23576.98 23695.96 921.53 o 6 14 0 7409.66 8031.18 550.18 o 7 14 0 128.12 -310.70 310.70 o 8 14 0 45.26 148.44 418.22 o 1 15 0 2715.91 2478.75 213.09 o 2 15 0 243.16 -34.40 190.86 o 3 15 0 429.56 272.09 259.37 o 4 15 0 4065.32 3998.71 284.11 o 5 15 0 2416.67 1959.38 370.24 o 6 15 0 2477.31 2001.82 382.37 o 7 15 0 179.87 -328.42 328.42 o 0 16 0 355.96 920.89 251.27 o 1 16 0 20.58 290.71 155.77 o 2 16 0 1832.39 2108.34 259.09 o 3 16 0 71.27 408.16 268.91 o 4 16 0 11785.70 11956.07 1429.43 o 5 16 0 3458.80 3562.23 444.22 o 6 16 0 64.92 874.61 403.79 o 7 16 0 283.25 417.86 551.51 o 1 17 0 26.01 32.06 147.52 o 2 17 0 3097.70 3449.98 289.17 o 3 17 0 3957.64 4645.99 335.42 o 4 17 0 47.34 -279.38 279.38 o 5 17 0 2230.75 2385.69 619.05 o 6 17 0 103.05 -235.03 347.46 o 7 17 0 3334.29 2669.64 630.03 o 0 18 0 9296.02 8325.92 462.33 o 1 18 0 11.35 67.47 170.34 o 2 18 0 10202.90 9051.92 402.62 o 3 18 0 1292.25 1370.19 312.69 o 4 18 0 59.35 297.19 391.38 o 5 18 0 14677.42 13761.15 863.63 o 6 18 0 11946.13 12181.15 897.84 o 7 18 0 699.40 680.48 619.05 o 1 19 0 22508.39 21899.36 532.41 o 2 19 0 278.88 267.67 237.19 o 3 19 0 8147.02 8394.00 508.11 o 4 19 0 1017.19 1292.90 453.44 o 5 19 0 41.20 -240.51 364.11 o 6 19 0 2942.62 3694.14 1148.05 o 7 19 0 57.00 -78.79 506.49 o 0 20 0 3746.68 3944.84 359.57 o 1 20 0 7961.38 7447.79 306.02 o 2 20 0 2873.75 3094.36 327.52 o 3 20 0 297.01 476.21 311.86 o 4 20 0 7650.14 7358.07 669.52 o 5 20 0 17769.40 18331.77 1038.41 o 6 20 0 289.70 300.14 503.74 o 7 20 0 458.01 1575.75 742.86 o 1 21 0 14007.99 13485.23 408.58 o 2 21 0 4937.19 4910.38 492.25 o 3 21 0 18660.46 18823.56 982.24 o 4 21 0 272.65 428.31 432.70 o 5 21 0 136.63 116.49 540.26 o 6 21 0 4227.65 3175.59 855.41 o 7 21 0 79.61 35.64 804.76 o 0 22 0 87.18 93.03 272.02 o 1 22 0 3806.66 4047.57 279.95 o 2 22 0 295.61 -99.68 230.34 o 3 22 0 4418.71 4261.38 581.08 o 4 22 0 1823.04 2394.63 585.28 o 5 22 0 66.49 -320.37 377.06 o 6 22 0 1250.07 2554.97 990.47 o 7 22 0 1258.88 1399.37 603.02 o 1 23 0 6649.17 6996.26 338.82 o 2 23 0 4132.34 4052.97 493.20 o 3 23 0 3447.34 4016.19 889.18 o 4 23 0 2.73 -354.47 354.47 o 5 23 0 3295.88 2697.40 564.81 o 6 23 0 183.40 -312.76 445.41 o 0 24 0 33583.09 33698.75 1785.39 o 1 24 0 10132.06 10775.20 517.05 o 2 24 0 288.17 -14.44 397.19 o 3 24 0 606.61 1302.54 470.56 o 4 24 0 5309.68 4925.53 1305.62 o 5 24 0 3456.76 2980.09 615.49 o 6 24 0 551.75 813.31 505.05 o 1 25 0 2548.80 2744.69 341.74 o 2 25 0 8270.17 8209.27 698.88 o 3 25 0 12859.72 12155.97 870.48 o 4 25 0 1095.99 486.90 579.65 o 5 25 0 851.58 780.37 527.34 o 6 25 0 3149.58 4469.16 778.26 o 0 26 0 2620.74 2185.82 378.84 o 1 26 0 4657.50 4772.67 435.39 o 2 26 0 15740.29 15230.10 897.84 o 3 26 0 11.04 506.49 436.93 o 4 26 0 3743.95 3029.06 562.30 o 5 26 0 19.04 78.97 462.24 o 6 26 0 75.24 303.90 664.07 o 1 27 0 2144.05 3041.77 507.37 o 2 27 0 466.45 -3.25 402.72 o 3 27 0 423.95 312.00 391.99 o 4 27 0 23.25 248.93 446.46 o 5 27 0 1294.67 1753.38 603.79 o 6 27 0 267.98 64.74 537.85 o 0 28 0 7848.03 8078.48 823.08 o 1 28 0 1112.30 1104.22 385.68 o 2 28 0 802.69 1012.98 406.02 o 3 28 0 5500.01 4606.23 599.65 o 4 28 0 4138.87 3678.34 659.66 o 5 28 0 6.98 -438.96 529.00 o 1 29 0 1794.57 2001.64 387.23 o 2 29 0 1094.79 879.46 463.09 o 3 29 0 5399.12 5072.76 838.53 o 4 29 0 6367.05 5757.89 702.34 o 5 29 0 3821.38 3646.01 697.39 o 0 30 0 3481.84 3169.52 420.56 o 1 30 0 5947.82 5805.37 645.85 o 2 30 0 7149.74 7489.54 1333.76 o 3 30 0 1002.05 -96.75 410.11 o 4 30 0 902.03 152.65 765.37 o 5 30 0 17.52 -191.34 889.18 o 1 31 0 1132.32 802.99 467.10 o 2 31 0 705.58 892.93 457.94 o 3 31 0 58.07 -172.32 401.01 o 4 31 0 828.78 1879.72 574.10 o 5 31 0 908.62 10.58 855.41 o 0 32 0 11473.19 11656.50 1857.14 o 1 32 0 1133.15 446.53 425.09 o 2 32 0 1827.74 1264.81 574.02 o 3 32 0 1953.56 1663.96 547.30 o 4 32 0 706.67 500.83 547.30 o 1 33 0 8396.12 6791.48 1035.50 o 2 33 0 73.91 1451.94 855.41 o 3 33 0 307.55 2453.67 1046.75 o 4 33 0 7894.84 8191.79 842.19 o 0 34 0 6213.29 8396.52 1204.33 o 1 34 0 1108.14 -6.97 951.08 o 2 34 0 3802.46 3382.01 866.66 o 3 34 0 7259.12 6753.22 824.30 o 4 34 0 535.40 -78.79 1035.50 o 1 35 0 2518.96 2345.41 564.95 o 2 35 0 201.90 35.26 417.56 o 3 35 0 354.14 -76.00 602.16 o 0 36 0 168.00 -247.62 652.81 o 1 36 0 943.67 578.34 894.80 o 2 36 0 1031.25 162.42 493.74 o 3 36 0 615.34 11.94 545.89 o 1 37 0 4241.32 3204.29 1913.42 o 2 37 0 225.39 -39.65 495.38 o 1 38 0 2036.59 2453.67 979.22 o -8 1 1 1586.41 1037.85 434.27 o -7 1 1 8300.05 8590.53 337.51 o -6 1 1 560.10 868.67 182.89 o -5 1 1 1378.57 1388.70 176.69 o -4 1 1 22520.04 23418.23 631.85 o -3 1 1 28814.19 30407.67 761.77 o -2 1 1 3900.22 4288.66 202.66 o -1 1 1 2728.87 3094.94 118.08 o 0 1 1 2997.13 1922.75 75.19 o 1 1 1 326.71 335.59 103.79 o 2 1 1 26.33 -225.11 225.11 o 3 1 1 11156.75 10536.25 512.18 o 4 1 1 5198.69 4969.52 417.78 o 5 1 1 13579.56 12509.00 670.79 o 6 1 1 603.21 666.96 317.15 o 7 1 1 422.84 367.47 375.28 o 8 1 1 49.11 948.73 407.78 o -8 2 1 622.62 1106.08 1406.92 o -7 2 1 49.29 627.82 253.60 o -6 2 1 6350.86 6900.77 325.99 o -5 2 1 4.16 496.13 197.72 o -4 2 1 55458.30 54651.37 1320.63 o -3 2 1 17275.55 16710.91 466.94 o -2 2 1 1153.30 1179.85 245.31 o -1 2 1 33748.58 34821.29 3003.78 o 0 2 1 70782.43 74706.55 3322.13 o 1 2 1 11738.84 12473.53 529.61 o 2 2 1 7688.84 7789.12 360.70 o 3 2 1 1175.45 1383.47 257.83 o 4 2 1 2124.21 2748.42 354.54 o 5 2 1 27.53 649.13 305.95 o 6 2 1 1874.16 2115.10 361.01 o 7 2 1 1515.62 1386.33 266.55 o 8 2 1 3340.85 3422.26 424.32 o -8 3 1 6731.04 6820.85 718.96 o -7 3 1 5137.28 5097.16 345.43 o -6 3 1 56.06 -113.50 156.40 o -5 3 1 5135.10 5698.82 429.48 o -4 3 1 2600.71 2746.65 365.53 o -3 3 1 14980.38 15821.73 614.09 o -2 3 1 115742.81 120598.95 2750.03 o -1 3 1 1266.41 1548.00 113.00 o 0 3 1 2536.33 1972.16 102.82 o 1 3 1 49.47 32.38 116.50 o 2 3 1 6151.14 6520.40 308.51 o 3 3 1 1814.36 1744.57 215.40 o 4 3 1 3879.35 3664.09 307.06 o 5 3 1 7637.27 7924.69 466.67 o 6 3 1 3697.07 4711.75 352.05 o 7 3 1 3828.01 3504.48 296.28 o 8 3 1 606.12 1061.52 435.34 o -8 4 1 2439.95 2198.30 667.70 o -7 4 1 1796.11 2405.36 369.10 o -6 4 1 42.70 1143.94 265.24 o -5 4 1 5235.91 5646.68 303.82 o -4 4 1 399.80 438.03 172.71 o -3 4 1 162.20 122.96 149.46 o -2 4 1 9787.15 11335.85 339.36 o -1 4 1 1906.48 1838.72 135.93 o 0 4 1 3357.44 4013.67 124.33 o 1 4 1 43.59 440.80 300.55 o 2 4 1 1190.83 1555.60 339.02 o 3 4 1 12792.41 13113.74 499.71 o 4 4 1 239.40 933.20 256.44 o 5 4 1 223.08 667.38 238.14 o 6 4 1 3736.20 4008.74 317.11 o 7 4 1 1335.74 1525.51 286.72 o 8 4 1 352.46 825.63 381.03 o -8 5 1 25.43 162.44 329.51 o -7 5 1 5133.25 5327.28 383.66 o -6 5 1 12418.88 13491.00 597.56 o -5 5 1 547.53 934.26 232.95 o -4 5 1 220.11 247.62 281.38 o -3 5 1 4397.53 4073.77 225.14 o -2 5 1 3567.45 3653.31 199.55 o -1 5 1 41224.62 40172.90 1087.02 o 0 5 1 26680.97 27100.86 1092.28 o 1 5 1 3760.12 5116.84 202.93 o 2 5 1 22988.87 22261.34 579.24 o 3 5 1 24007.63 22104.96 706.69 o 4 5 1 3887.07 4253.95 282.54 o 5 5 1 4168.55 4117.34 331.25 o 6 5 1 622.90 380.26 222.24 o 7 5 1 1302.61 1029.64 319.76 o 8 5 1 515.10 -122.76 384.46 o -8 6 1 811.71 764.53 550.73 o -7 6 1 1077.90 602.90 343.38 o -6 6 1 275.88 304.68 276.20 o -5 6 1 3739.66 4082.55 302.89 o -4 6 1 108.15 110.97 157.85 o -3 6 1 5011.90 5218.79 236.99 o -2 6 1 39704.07 37012.12 900.51 o -1 6 1 42661.71 42231.30 1015.53 o 0 6 1 9471.23 10395.72 402.52 o 1 6 1 3223.02 3396.95 165.54 o 2 6 1 4147.74 4222.31 219.67 o 3 6 1 1604.48 2108.33 208.43 o 4 6 1 4092.47 4667.48 285.27 o 5 6 1 3706.01 3745.99 268.50 o 6 6 1 491.69 431.66 221.77 o 7 6 1 26.73 -44.74 317.16 o 8 6 1 3425.48 3871.72 565.04 o -8 7 1 1762.17 1314.09 678.49 o -7 7 1 673.65 845.34 361.94 o -6 7 1 4115.29 4077.88 330.28 o -5 7 1 14905.92 14812.25 496.06 o -4 7 1 15162.81 14956.20 461.98 o -3 7 1 6871.57 6997.53 272.20 o -2 7 1 660.72 628.48 256.90 o -1 7 1 61.29 587.57 171.39 o 0 7 1 16856.78 18499.47 642.07 o 1 7 1 1639.19 1951.25 145.23 o 2 7 1 2533.37 2783.30 181.78 o 3 7 1 8520.12 9929.09 294.76 o 4 7 1 1446.48 1646.85 199.29 o 5 7 1 82.03 350.23 191.88 o 6 7 1 1092.93 2064.79 617.34 o 7 7 1 79.18 745.62 431.34 o 8 7 1 44.61 1083.50 420.06 o -8 8 1 1839.48 2650.99 486.89 o -7 8 1 190.15 543.88 523.48 o -6 8 1 1776.86 1960.11 628.71 o -5 8 1 2433.66 2730.81 264.93 o -4 8 1 2830.65 2883.07 234.59 o -3 8 1 7337.87 7434.25 305.47 o -2 8 1 40.40 259.43 147.84 o -1 8 1 127.80 563.54 235.93 o 0 8 1 337.98 706.22 159.82 o 1 8 1 77.55 206.49 185.40 o 2 8 1 12211.04 11576.85 332.37 o 3 8 1 23157.90 23311.73 572.42 o 4 8 1 1162.05 1052.09 182.63 o 5 8 1 2093.87 2236.90 247.74 o 6 8 1 19042.86 18955.62 660.93 o 7 8 1 4240.68 4280.53 444.48 o 8 8 1 2644.20 2467.44 631.99 o -8 9 1 872.32 143.99 332.57 o -7 9 1 2981.67 3891.36 720.89 o -6 9 1 7086.58 6949.45 463.00 o -5 9 1 3970.84 4142.29 321.64 o -4 9 1 1836.21 1748.80 190.31 o -3 9 1 5887.13 5570.22 262.13 o -2 9 1 11136.43 11477.15 538.70 o -1 9 1 85087.69 88549.70 4085.81 o 0 9 1 8119.75 8328.85 248.73 o 1 9 1 973.94 1108.27 130.39 o 2 9 1 16766.97 16193.59 415.74 o 3 9 1 2999.73 2923.40 205.22 o 4 9 1 2215.90 2506.45 226.50 o 5 9 1 419.48 712.13 273.20 o 6 9 1 118.36 4.93 281.22 o 7 9 1 1977.64 1990.57 412.70 o 8 9 1 1423.44 760.22 377.99 o -8 10 1 42.09 221.81 454.43 o -7 10 1 9724.06 9791.52 589.44 o -6 10 1 112.78 602.95 299.38 o -5 10 1 7609.92 8789.40 432.27 o -4 10 1 395.04 354.69 163.27 o -3 10 1 26.99 383.91 214.26 o -2 10 1 24050.22 23605.94 632.52 o -1 10 1 451.27 553.60 170.43 o 0 10 1 298.52 483.07 166.11 o 1 10 1 5416.34 5386.86 199.38 o 2 10 1 1712.62 1782.03 171.98 o 3 10 1 14418.07 14339.87 409.36 o 4 10 1 2073.37 2767.25 363.71 o 5 10 1 1870.15 1903.31 295.29 o 6 10 1 5107.21 5290.27 462.44 o 7 10 1 138.61 195.37 370.46 o 8 10 1 4303.10 4386.01 536.63 o -8 11 1 178.52 759.46 453.26 o -7 11 1 157.68 515.40 367.34 o -6 11 1 9352.85 9104.85 461.21 o -5 11 1 9821.08 10307.88 476.28 o -4 11 1 2932.98 3736.77 534.63 o -3 11 1 2720.22 2859.40 251.81 o -2 11 1 43.43 386.30 219.48 o -1 11 1 22.95 132.82 141.34 o 0 11 1 37953.96 37646.97 1565.78 o 1 11 1 9343.39 10407.08 267.67 o 2 11 1 2351.08 2161.05 193.85 o 3 11 1 143.12 254.31 161.11 o 4 11 1 12153.96 12361.69 407.68 o 5 11 1 1193.75 3407.94 1180.36 o 6 11 1 5313.36 5648.72 466.33 o 7 11 1 4065.30 4347.89 477.18 o 8 11 1 40.45 41.87 358.85 o -8 12 1 851.99 2091.29 714.72 o -7 12 1 1376.13 1357.20 371.55 o -6 12 1 3042.68 3163.22 421.65 o -5 12 1 8.23 -137.40 271.00 o -4 12 1 19022.99 18329.78 565.03 o -3 12 1 8560.03 8756.75 446.74 o -2 12 1 7182.34 7979.66 329.02 o -1 12 1 2599.58 2738.04 221.24 o 0 12 1 9411.17 9451.48 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