# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 410.16 _exptl_crystal_F_000 1172.00 _reflns_d_resolution_high 0.7696 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 6.5024 _cell_length_b 26.3916 _cell_length_c 9.9070 _cell_angle_alpha 90.000 _cell_angle_beta 103.733 _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 73089.41 80772.22 1516.41 o 2 0 0 168233.59 167045.59 2974.81 o 3 0 0 52684.50 55635.98 1079.03 o 4 0 0 7793.39 7120.03 264.54 o 5 0 0 93.17 88.64 82.44 o 6 0 0 820.05 1212.24 197.95 o 7 0 0 3996.39 3644.88 399.58 o 8 0 0 5342.61 5612.70 773.09 o 1 1 0 2570.59 2638.20 56.15 o 2 1 0 13748.40 14337.60 251.32 o 3 1 0 21948.74 22644.99 351.87 o 4 1 0 24727.66 25387.37 437.58 o 5 1 0 25185.15 24937.29 567.20 o 6 1 0 33348.07 34664.29 763.76 o 7 1 0 7593.06 7540.30 318.09 o 8 1 0 8781.41 10040.64 692.25 o 0 2 0 54757.70 54982.04 1189.43 o 1 2 0 19185.02 21499.14 325.13 o 2 2 0 30914.21 31699.05 443.60 o 3 2 0 5735.39 5630.13 129.89 o 4 2 0 6766.50 6541.09 157.76 o 5 2 0 4871.62 4616.56 335.67 o 6 2 0 1189.51 1330.32 199.57 o 7 2 0 157.58 141.97 90.44 o 8 2 0 807.05 905.49 302.36 o 1 3 0 5113.34 5741.86 167.03 o 2 3 0 7098.66 6804.10 132.50 o 3 3 0 2179.80 2159.93 104.11 o 4 3 0 7823.61 7681.22 182.16 o 5 3 0 6935.13 6892.93 252.49 o 6 3 0 1621.84 1658.82 155.78 o 7 3 0 872.91 1005.20 234.38 o 8 3 0 80.20 -75.38 215.39 o 0 4 0 1434.38 1307.29 76.06 o 1 4 0 2315.54 2686.23 66.08 o 2 4 0 3779.46 3621.00 90.51 o 3 4 0 1339.80 1524.77 74.16 o 4 4 0 743.92 812.23 64.08 o 5 4 0 1233.43 1332.93 125.58 o 6 4 0 2.18 2.71 65.42 o 7 4 0 2430.17 2329.09 200.61 o 8 4 0 26.08 127.13 322.38 o 1 5 0 7111.11 7602.74 133.73 o 2 5 0 9118.97 8652.20 161.85 o 3 5 0 4671.91 4620.08 119.79 o 4 5 0 14725.16 14904.16 302.82 o 5 5 0 2077.36 1920.54 147.97 o 6 5 0 3626.41 3836.20 220.18 o 7 5 0 244.04 402.66 104.45 o 8 5 0 1710.01 1534.34 480.05 o 0 6 0 32499.17 34416.55 815.72 o 1 6 0 7930.54 8251.27 170.59 o 2 6 0 19475.49 20422.68 348.18 o 3 6 0 1829.96 1925.43 80.14 o 4 6 0 3656.11 3778.93 123.20 o 5 6 0 187.50 313.44 79.81 o 6 6 0 162.41 227.81 94.26 o 7 6 0 2158.40 2169.22 195.36 o 8 6 0 3867.85 3518.87 597.92 o 1 7 0 24.22 22.68 27.43 o 2 7 0 17852.82 18856.12 330.27 o 3 7 0 25918.96 25759.38 403.29 o 4 7 0 9674.32 9452.05 208.68 o 5 7 0 10811.69 10296.18 339.73 o 6 7 0 12714.66 12172.92 382.10 o 7 7 0 3205.06 3377.79 287.51 o 8 7 0 4503.56 4055.37 645.10 o 0 8 0 27188.43 29098.15 733.47 o 1 8 0 23871.60 24863.94 364.76 o 2 8 0 15032.46 15077.29 255.28 o 3 8 0 3475.66 3379.40 109.19 o 4 8 0 1135.65 1275.76 81.71 o 5 8 0 3298.50 3638.85 193.00 o 6 8 0 4465.24 4333.77 232.83 o 7 8 0 2544.92 2599.46 266.97 o 1 9 0 2210.32 2387.95 90.90 o 2 9 0 9508.39 10205.51 196.59 o 3 9 0 6198.30 6274.65 154.77 o 4 9 0 5730.46 5101.76 195.92 o 5 9 0 9257.26 9175.62 317.71 o 6 9 0 2802.91 3015.03 201.08 o 7 9 0 3619.14 3952.70 306.88 o 0 10 0 2628.01 2873.14 173.97 o 1 10 0 265.21 228.85 33.77 o 2 10 0 27.08 83.10 32.32 o 3 10 0 720.49 668.22 68.46 o 4 10 0 346.75 434.90 60.77 o 5 10 0 1222.70 1283.68 130.83 o 6 10 0 891.98 833.16 122.70 o 7 10 0 4.70 114.32 132.62 o 1 11 0 997.67 1067.05 54.87 o 2 11 0 1443.17 1632.09 85.24 o 3 11 0 193.12 239.88 39.50 o 4 11 0 2498.59 2388.25 117.41 o 5 11 0 768.81 810.35 107.72 o 6 11 0 3450.93 3285.60 213.37 o 7 11 0 524.68 618.72 206.03 o 0 12 0 6041.15 5635.39 306.68 o 1 12 0 17171.45 16058.56 308.32 o 2 12 0 23840.04 23615.36 382.60 o 3 12 0 352.16 476.45 58.78 o 4 12 0 11163.30 10474.95 253.80 o 5 12 0 69.00 167.24 71.61 o 6 12 0 849.98 739.43 118.06 o 7 12 0 108.68 220.49 167.72 o 1 13 0 2028.98 1905.96 133.21 o 2 13 0 14734.72 14743.60 272.00 o 3 13 0 23345.47 22922.44 392.57 o 4 13 0 23119.11 22576.14 404.72 o 5 13 0 20950.32 20012.18 498.16 o 6 13 0 12634.30 12888.33 584.61 o 7 13 0 6731.77 6895.41 909.57 o 0 14 0 56701.61 57803.17 2037.98 o 1 14 0 59348.35 59890.56 921.63 o 2 14 0 32659.11 33153.28 512.05 o 3 14 0 26972.26 26904.98 543.15 o 4 14 0 10601.78 9583.36 289.33 o 5 14 0 1510.24 1577.61 166.60 o 6 14 0 56.66 196.81 90.99 o 7 14 0 468.25 601.32 207.95 o 1 15 0 1188.99 1017.03 79.14 o 2 15 0 7650.66 7442.94 237.19 o 3 15 0 23827.57 22593.82 614.12 o 4 15 0 12706.39 12578.68 348.37 o 5 15 0 21934.60 20755.43 599.29 o 6 15 0 11100.24 10754.87 460.70 o 7 15 0 10361.74 9957.97 575.26 o 0 16 0 31074.46 32246.44 902.77 o 1 16 0 34584.48 35650.88 607.99 o 2 16 0 10703.90 10603.74 261.58 o 3 16 0 21192.14 20303.89 514.10 o 4 16 0 132.85 247.90 74.72 o 5 16 0 143.55 215.31 106.15 o 6 16 0 414.34 572.42 175.61 o 7 16 0 1148.68 1062.12 293.98 o 1 17 0 193.91 191.34 65.45 o 2 17 0 150.09 292.64 63.40 o 3 17 0 1910.99 1991.93 129.33 o 4 17 0 568.26 377.16 106.16 o 5 17 0 2829.30 2594.05 212.00 o 6 17 0 658.03 685.00 144.57 o 7 17 0 2994.76 2867.94 369.98 o 0 18 0 1582.46 1759.43 241.57 o 1 18 0 29.12 -9.38 54.76 o 2 18 0 238.08 223.72 72.97 o 3 18 0 1333.37 1309.28 112.79 o 4 18 0 324.55 400.33 76.58 o 5 18 0 1483.58 1505.80 175.26 o 6 18 0 10.98 -62.80 79.30 o 1 19 0 25.23 -0.03 55.84 o 2 19 0 188.40 193.49 73.79 o 3 19 0 47.66 77.28 63.50 o 4 19 0 417.87 626.38 111.59 o 5 19 0 1938.06 2114.74 328.97 o 6 19 0 2457.28 2286.39 294.79 o 0 20 0 15085.30 14328.63 539.84 o 1 20 0 10087.28 9608.81 305.56 o 2 20 0 1730.22 1828.93 150.87 o 3 20 0 4603.66 4741.45 226.28 o 4 20 0 24.94 213.28 76.52 o 5 20 0 7.59 213.56 102.60 o 6 20 0 494.65 807.57 232.82 o 1 21 0 1697.13 1712.27 149.85 o 2 21 0 1981.49 1920.85 161.14 o 3 21 0 8948.91 9378.12 315.78 o 4 21 0 3733.85 3763.87 216.46 o 5 21 0 9833.43 9378.91 477.25 o 6 21 0 3535.07 3389.34 474.39 o 0 22 0 4138.86 3528.09 421.72 o 1 22 0 12249.40 10810.73 340.06 o 2 22 0 799.21 889.40 117.31 o 3 22 0 6419.95 6249.73 270.04 o 4 22 0 470.96 535.38 123.17 o 5 22 0 605.72 709.55 168.34 o 6 22 0 19.90 114.26 155.27 o 1 23 0 873.87 873.64 120.92 o 2 23 0 4111.86 4023.20 267.55 o 3 23 0 4748.32 4467.40 240.73 o 4 23 0 3422.58 3691.88 333.23 o 5 23 0 6945.04 7618.99 464.74 o 6 23 0 1858.06 1391.08 342.28 o 0 24 0 115.49 70.26 170.80 o 1 24 0 4336.78 4222.59 320.25 o 2 24 0 15.65 89.03 75.93 o 3 24 0 19.62 115.24 80.13 o 4 24 0 4.45 111.11 88.88 o 5 24 0 320.79 805.10 178.71 o 1 25 0 503.25 574.98 123.04 o 2 25 0 1403.99 1379.34 245.48 o 3 25 0 2017.22 1705.73 195.54 o 4 25 0 1357.90 1571.57 197.28 o 5 25 0 763.79 779.15 240.45 o 0 26 0 5112.10 4946.00 502.52 o 1 26 0 6475.91 6265.34 284.44 o 2 26 0 2645.73 3233.31 219.92 o 3 26 0 6615.58 6831.26 382.62 o 4 26 0 290.04 634.91 136.91 o 5 26 0 316.05 523.91 206.48 o 1 27 0 462.50 798.79 119.46 o 2 27 0 2003.89 1918.24 176.64 o 3 27 0 6710.96 6493.20 302.20 o 4 27 0 2884.42 3181.90 281.86 o 5 27 0 9166.80 9255.62 737.57 o 0 28 0 9916.54 10004.84 505.12 o 1 28 0 20814.75 19911.95 540.43 o 2 28 0 7840.69 6939.38 309.23 o 3 28 0 7540.09 7621.06 332.76 o 4 28 0 1789.87 2158.68 241.32 o 1 29 0 1022.95 1112.69 142.57 o 2 29 0 5074.94 4788.93 273.21 o 3 29 0 5570.84 5277.39 353.78 o 4 29 0 6690.96 6224.17 388.77 o 0 30 0 1282.21 1779.99 360.38 o 1 30 0 5002.79 5145.93 297.07 o 2 30 0 2391.90 2341.58 204.82 o 3 30 0 2669.03 3046.65 233.50 o 1 31 0 168.19 309.09 93.04 o 2 31 0 1187.59 1302.13 164.43 o 3 31 0 744.64 879.78 135.36 o 0 32 0 1375.96 1346.23 232.38 o 1 32 0 54.95 88.97 87.20 o 2 32 0 354.00 497.72 105.98 o 1 33 0 173.34 326.98 100.62 o 2 33 0 839.98 952.47 202.65 o -8 1 1 1385.44 1622.86 353.52 o -7 1 1 2172.60 2676.11 373.47 o -6 1 1 511.65 108.35 57.76 o -5 1 1 234.87 78.75 100.89 o -4 1 1 2104.46 2117.57 100.46 o -3 1 1 7063.42 7163.42 167.80 o -2 1 1 40203.55 43365.61 585.46 o -1 1 1 5007.39 5666.81 95.09 o 0 1 1 25644.25 29266.68 421.05 o 1 1 1 2408.42 2427.40 83.05 o 2 1 1 5077.09 5005.15 104.20 o 3 1 1 335.50 357.96 35.44 o 4 1 1 118.75 198.59 61.43 o 5 1 1 85.12 61.02 67.90 o 6 1 1 189.69 159.51 80.57 o 7 1 1 97.05 6.50 76.93 o 8 1 1 323.89 336.75 132.58 o -8 2 1 2950.25 3088.14 449.38 o -7 2 1 763.36 749.07 235.25 o -6 2 1 9092.02 8618.11 467.81 o -5 2 1 4701.22 4028.30 831.50 o -4 2 1 11182.64 11124.31 247.74 o -3 2 1 13871.08 14569.35 276.30 o -2 2 1 10224.04 10207.39 213.66 o -1 2 1 21874.22 25249.14 378.15 o 0 2 1 9311.98 10483.33 164.95 o 1 2 1 2835.34 3359.96 82.54 o 2 2 1 6292.14 5829.11 125.34 o 3 2 1 5256.25 5346.19 122.14 o 4 2 1 17362.45 17319.69 415.43 o 5 2 1 14637.40 14579.29 400.90 o 6 2 1 17763.99 18700.38 506.47 o 7 2 1 4882.32 5175.61 403.11 o 8 2 1 7952.32 8024.61 681.99 o -8 3 1 4081.51 3800.35 477.96 o -7 3 1 6125.51 5712.68 485.17 o -6 3 1 1231.79 1380.38 254.85 o -5 3 1 1356.40 1268.65 95.60 o -4 3 1 2928.05 2920.65 106.53 o -3 3 1 7279.80 8079.05 182.86 o -2 3 1 27364.69 29485.53 460.81 o -1 3 1 22304.79 24225.83 362.66 o 0 3 1 75333.06 83073.71 1144.78 o 1 3 1 55742.68 57584.53 750.72 o 2 3 1 9131.18 8812.67 158.74 o 3 3 1 28534.40 29856.74 445.41 o 4 3 1 7394.51 6951.96 233.09 o 5 3 1 287.93 515.64 88.01 o 6 3 1 615.48 809.79 117.95 o 7 3 1 1278.80 1474.28 171.54 o -8 4 1 5709.26 5934.19 560.35 o -7 4 1 5862.57 5874.64 353.10 o -6 4 1 32033.94 32185.75 705.05 o -5 4 1 34494.60 33621.50 645.72 o -4 4 1 35032.79 34569.80 528.20 o -3 4 1 36398.08 37545.64 541.71 o -2 4 1 17497.46 17669.95 273.19 o -1 4 1 602.41 620.67 34.89 o 0 4 1 1687.55 1914.79 52.59 o 1 4 1 983.65 1126.74 55.59 o 2 4 1 29182.91 30989.43 442.60 o 3 4 1 21534.88 22959.52 360.06 o 4 4 1 9593.22 9525.42 280.17 o 5 4 1 6692.78 6742.54 253.42 o 6 4 1 13669.41 13192.42 408.34 o 7 4 1 3304.75 3462.02 241.80 o -8 5 1 3374.83 3078.49 442.84 o -7 5 1 2905.07 3297.08 289.43 o -6 5 1 1147.66 1240.19 131.31 o -5 5 1 2613.65 2497.17 129.85 o -4 5 1 239.15 304.68 46.76 o -3 5 1 4077.70 4251.08 126.96 o -2 5 1 5491.20 5392.26 155.70 o -1 5 1 14854.88 16116.59 241.61 o 0 5 1 42484.55 45617.23 600.35 o 1 5 1 25723.36 27238.89 469.54 o 2 5 1 39242.62 40827.02 568.66 o 3 5 1 9855.66 9703.36 190.72 o 4 5 1 6364.35 6412.65 264.35 o 5 5 1 3196.61 3452.41 191.99 o 6 5 1 19.72 99.62 65.85 o 7 5 1 274.00 603.03 117.91 o -8 6 1 613.34 650.79 316.69 o -7 6 1 447.11 447.04 165.66 o -6 6 1 2583.96 2457.09 174.69 o -5 6 1 3463.47 3143.85 143.58 o -4 6 1 2357.55 2359.05 101.33 o -3 6 1 6316.79 5977.17 156.47 o -2 6 1 53.46 67.75 24.81 o -1 6 1 38376.96 39893.77 595.23 o 0 6 1 4359.20 4960.00 102.21 o 1 6 1 1098.59 1172.63 82.72 o 2 6 1 302.96 283.73 37.48 o 3 6 1 3624.21 3469.97 103.10 o 4 6 1 463.23 540.81 61.17 o 5 6 1 8224.35 7699.96 272.72 o 6 6 1 1440.44 1483.44 150.48 o 7 6 1 2564.64 2680.32 219.86 o -8 7 1 128.70 -47.35 337.48 o -7 7 1 3.69 19.48 115.39 o -6 7 1 576.80 543.02 99.04 o -5 7 1 56.67 86.93 62.89 o -4 7 1 438.51 464.90 55.94 o -3 7 1 2900.46 2980.50 106.00 o -2 7 1 1302.18 1600.10 66.55 o -1 7 1 11437.19 11348.73 208.55 o 0 7 1 3960.19 4179.30 95.54 o 1 7 1 36.54 164.28 32.28 o 2 7 1 386.16 355.86 40.80 o 3 7 1 2103.96 2269.56 96.47 o 4 7 1 1152.02 1194.53 105.02 o 5 7 1 516.27 546.51 93.07 o 6 7 1 0.30 117.87 71.84 o 7 7 1 43.45 0.81 75.87 o -8 8 1 778.99 659.85 374.19 o -7 8 1 116.02 169.55 152.37 o -6 8 1 2845.47 3173.01 195.72 o -5 8 1 763.00 861.76 113.50 o -4 8 1 6325.60 6276.88 165.50 o -3 8 1 3723.79 3682.57 111.38 o -2 8 1 13616.52 14003.27 296.83 o -1 8 1 3623.20 3494.54 88.39 o 0 8 1 18.07 27.92 26.50 o 1 8 1 1843.85 1974.54 85.22 o 2 8 1 47.91 58.42 30.91 o 3 8 1 2048.53 2126.66 89.75 o 4 8 1 5012.21 4737.74 161.84 o 5 8 1 679.63 520.33 94.22 o 6 8 1 4392.01 4068.07 231.12 o 7 8 1 322.01 361.86 113.48 o -8 9 1 4684.96 3945.91 616.96 o -7 9 1 4471.46 4642.11 323.77 o -6 9 1 221.81 202.54 87.22 o -5 9 1 966.57 1103.72 97.61 o -4 9 1 2637.33 2695.14 136.92 o -3 9 1 1988.49 1737.17 110.95 o -2 9 1 7992.04 7138.99 169.00 o -1 9 1 34278.82 37332.72 524.67 o 0 9 1 25656.58 24850.54 366.84 o 1 9 1 12966.27 13167.90 227.78 o 2 9 1 39734.29 41065.44 720.87 o 3 9 1 13340.92 13867.81 262.70 o 4 9 1 7072.98 6779.77 250.04 o 5 9 1 1258.89 1464.81 137.82 o 6 9 1 462.76 644.59 108.37 o 7 9 1 4.11 37.60 95.25 o -7 10 1 4532.37 4272.87 315.20 o -6 10 1 10900.40 10960.71 546.10 o -5 10 1 9915.04 9772.97 262.51 o -4 10 1 23909.25 22471.81 430.31 o -3 10 1 30990.85 31852.84 540.97 o -2 10 1 36239.94 37568.43 599.94 o -1 10 1 1008.13 737.03 44.05 o 0 10 1 3204.82 2875.37 83.92 o 1 10 1 2.02 22.44 27.81 o 2 10 1 8582.72 8571.16 222.84 o 3 10 1 6250.59 5917.46 157.40 o 4 10 1 20526.76 19211.80 394.56 o 5 10 1 16227.14 14618.48 407.62 o 6 10 1 21173.13 20682.21 545.11 o 7 10 1 6138.19 6290.03 308.35 o -7 11 1 3097.65 3642.32 303.47 o -6 11 1 240.31 139.22 126.52 o -5 11 1 590.03 662.89 82.04 o -4 11 1 3146.48 2657.10 147.28 o -3 11 1 9244.55 9276.85 252.80 o -2 11 1 11434.40 11695.05 221.15 o -1 11 1 44184.32 45346.41 703.01 o 0 11 1 54289.30 55043.14 753.20 o 1 11 1 36591.73 37130.98 539.77 o 2 11 1 38291.84 38504.73 568.97 o 3 11 1 27818.33 27657.18 449.30 o 4 11 1 10676.26 10180.56 261.73 o 5 11 1 1574.77 1725.57 154.12 o 6 11 1 27.57 -26.18 70.79 o 7 11 1 10.33 162.35 113.93 o -7 12 1 4621.17 5151.28 422.93 o -6 12 1 10618.81 9644.59 471.94 o -5 12 1 17910.06 17165.69 383.73 o -4 12 1 12825.29 12148.76 287.54 o -3 12 1 19059.51 18486.61 363.90 o -2 12 1 10195.00 9941.73 201.52 o -1 12 1 37.95 76.21 36.23 o 0 12 1 8496.68 9251.38 203.76 o 1 12 1 5485.41 5504.62 134.47 o 2 12 1 2888.97 2856.08 120.93 o 3 12 1 11095.02 10874.34 234.46 o 4 12 1 3321.66 3536.10 159.72 o 5 12 1 9974.93 9400.34 317.31 o 6 12 1 3803.32 3995.86 237.03 o 7 12 1 4810.35 4809.85 326.46 o -7 13 1 158.75 -17.34 138.57 o -6 13 1 285.60 462.23 154.03 o -5 13 1 1797.83 1393.57 228.64 o -4 13 1 341.18 401.59 73.33 o -3 13 1 6444.41 6372.03 168.09 o -2 13 1 3884.18 3935.74 118.57 o -1 13 1 11591.17 11582.59 250.57 o 0 13 1 7801.29 8172.02 191.05 o 1 13 1 16589.10 17017.86 293.29 o 2 13 1 6933.18 6981.83 170.29 o 3 13 1 8640.66 8083.54 509.89 o 4 13 1 475.01 542.32 78.78 o 5 13 1 79.20 109.88 67.81 o 6 13 1 67.69 26.24 83.35 o 7 13 1 406.58 545.89 229.36 o -7 14 1 21.52 171.23 151.86 o -6 14 1 1100.58 1020.75 212.78 o -5 14 1 289.62 184.70 80.26 o -4 14 1 587.93 591.34 102.97 o -3 14 1 1559.94 1392.94 134.03 o -2 14 1 195.21 246.98 55.48 o -1 14 1 252.34 267.05 49.52 o 0 14 1 739.76 679.81 60.25 o 1 14 1 60.80 68.78 35.83 o 2 14 1 2400.72 2517.53 106.54 o 3 14 1 71.76 33.79 35.03 o 4 14 1 444.47 429.10 80.68 o 5 14 1 2644.28 2578.06 221.71 o 6 14 1 44.70 94.05 81.46 o 7 14 1 848.06 1061.63 176.46 o -7 15 1 603.63 729.35 225.32 o -6 15 1 7.53 127.24 130.70 o -5 15 1 2724.79 2404.33 255.20 o -4 15 1 24.43 72.15 47.42 o -3 15 1 188.23 156.21 54.01 o -2 15 1 340.35 269.24 56.60 o -1 15 1 3759.21 3747.08 137.65 o 0 15 1 5279.93 4978.56 144.84 o 1 15 1 6795.40 6951.93 194.07 o 2 15 1 10923.53 10923.28 262.91 o 3 15 1 1245.69 1131.96 96.62 o 4 15 1 3645.46 3733.16 270.32 o 5 15 1 727.28 806.95 150.26 o 6 15 1 16.14 22.45 82.73 o 7 15 1 448.78 670.40 239.17 o -7 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