data_1543042 _cell_angle_alpha 90.843 _cell_angle_beta 98.173 _cell_angle_gamma 100.344 _cell_length_a 4.5437 _cell_length_b 11.6697 _cell_length_c 15.5677 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file is4004Isup2.hkl _cod_data_source_block I _shelx_title ' SH067' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.84 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 798.21 770.92 9.25 o 2 0 0 1850.53 1838.00 16.10 o 3 0 0 1791.55 1760.43 16.79 o 4 0 0 368.92 361.61 5.63 o 5 0 0 359.50 360.88 8.21 o -5 1 0 241.60 236.84 6.57 o -4 1 0 178.83 175.57 3.12 o -3 1 0 1325.80 1344.93 15.24 o -2 1 0 1868.89 1815.29 15.86 o -1 1 0 481.46 538.32 6.62 o 1 1 0 1960.54 2039.41 43.08 o 2 1 0 2090.67 2194.90 33.75 o 3 1 0 2845.77 2911.33 33.75 o 4 1 0 302.59 312.05 5.44 o 5 1 0 471.30 468.23 7.77 o -5 2 0 290.29 303.21 5.70 o -4 2 0 423.85 410.57 4.75 o -3 2 0 947.83 991.83 8.97 o -2 2 0 1953.34 2019.14 41.73 o -1 2 0 2634.96 3002.30 36.96 o 0 2 0 3154.37 3454.84 40.71 o 1 2 0 819.85 747.70 10.07 o 2 2 0 96.47 95.55 1.78 o 3 2 0 340.24 324.81 8.77 o 4 2 0 117.99 114.46 4.55 o 5 2 0 19.33 19.68 2.84 o -5 3 0 32.85 32.66 2.13 o -4 3 0 206.30 208.09 3.27 o -3 3 0 236.71 228.24 2.87 o -2 3 0 137.40 128.04 0.87 o -1 3 0 6217.01 7060.73 116.89 o 0 3 0 345.78 367.08 6.74 o 1 3 0 575.54 517.57 6.91 o 2 3 0 145.96 132.73 2.36 o 3 3 0 291.83 304.62 4.58 o 4 3 0 40.05 41.47 4.37 o -5 4 0 8.87 7.34 2.70 o -4 4 0 99.82 98.96 1.27 o -3 4 0 44.37 43.98 2.43 o -2 4 0 248.59 228.38 3.74 o -1 4 0 290.57 265.57 3.54 o 0 4 0 17.62 49.54 1.99 o 1 4 0 158.34 129.04 2.91 o 2 4 0 464.03 508.66 8.48 o 3 4 0 30.79 31.52 2.25 o 4 4 0 723.22 734.01 10.51 o -5 5 0 16.37 16.16 6.09 o -4 5 0 337.56 330.04 10.14 o -3 5 0 495.40 520.16 14.15 o -2 5 0 124.19 146.79 5.61 o -1 5 0 1688.56 1685.69 22.31 o 0 5 0 157.65 127.26 2.42 o 1 5 0 514.79 516.75 7.82 o 2 5 0 577.43 522.05 8.91 o 3 5 0 4.25 3.01 1.04 o 4 5 0 200.22 213.38 5.20 o -5 6 0 42.94 43.58 8.03 o -4 6 0 376.23 388.89 11.53 o -3 6 0 655.76 659.91 17.62 o -2 6 0 1092.16 1133.54 22.21 o -1 6 0 2838.88 2922.90 30.61 o 0 6 0 718.93 665.80 16.62 o 1 6 0 512.85 480.82 7.82 o 2 6 0 3640.09 3774.10 58.06 o 3 6 0 71.61 74.03 2.38 o 4 6 0 394.07 404.57 7.94 o -5 7 0 171.95 181.42 9.39 o -4 7 0 111.65 121.75 6.50 o -3 7 0 1114.31 1149.15 25.51 o -2 7 0 127.63 118.63 2.09 o -1 7 0 2922.81 3030.68 51.86 o 0 7 0 1856.48 1740.59 73.85 o 1 7 0 1034.27 1065.37 16.09 o 2 7 0 362.10 343.72 7.64 o 3 7 0 892.72 893.78 13.71 o 4 7 0 260.42 282.73 19.79 o -4 8 0 254.26 272.82 13.64 o -3 8 0 1384.76 1428.68 35.79 o -2 8 0 470.22 469.06 14.93 o -1 8 0 724.12 783.97 8.90 o 0 8 0 1599.39 1550.99 22.10 o 1 8 0 694.41 718.01 11.41 o 2 8 0 971.54 958.31 16.96 o 3 8 0 684.68 658.07 15.48 o -4 9 0 0.39 3.71 3.20 o -3 9 0 711.14 716.31 18.10 o -2 9 0 506.34 498.96 7.41 o -1 9 0 214.35 212.22 3.27 o 0 9 0 505.80 503.54 8.11 o 1 9 0 2266.37 2326.68 36.51 o 2 9 0 74.79 72.30 4.45 o 3 9 0 393.28 414.91 7.79 o -4 10 0 0.65 2.69 3.23 o -3 10 0 29.82 34.83 4.22 o -2 10 0 391.05 390.25 6.23 o -1 10 0 17.60 19.03 1.87 o 0 10 0 5.95 9.11 1.96 o 1 10 0 4.05 3.46 2.08 o 2 10 0 49.53 48.50 5.99 o 3 10 0 184.07 198.64 5.07 o -4 11 0 102.65 118.45 11.46 o -3 11 0 10.69 10.55 3.44 o -2 11 0 255.24 262.86 5.13 o -1 11 0 229.24 220.17 7.08 o 0 11 0 97.90 86.21 4.74 o 1 11 0 83.27 100.08 18.74 o 2 11 0 10.84 101.26 62.95 o -3 12 0 2.36 0.48 2.45 o -2 12 0 16.77 18.79 4.03 o -1 12 0 457.34 456.25 7.35 o 0 12 0 390.51 405.35 9.07 o 1 12 0 125.63 143.75 43.64 o -2 13 0 2.63 4.07 2.00 o -1 13 0 425.24 437.20 10.54 o 0 13 0 0.35 2.01 1.77 o 1 13 0 102.01 108.59 14.47 o -1 14 0 380.09 379.80 7.60 o 1 -14 1 120.68 142.07 22.96 o -1 -13 1 81.61 376.12 193.71 o 0 -13 1 419.46 424.37 7.34 o 1 -13 1 468.33 455.38 16.63 o 2 -13 1 61.39 67.02 4.34 o -1 -12 1 93.17 104.67 4.61 o 0 -12 1 480.79 466.96 7.95 o 1 -12 1 277.90 277.49 9.15 o 2 -12 1 0.98 0.37 1.37 o 3 -12 1 278.93 301.12 11.12 o -2 -11 1 162.03 199.83 12.67 o -1 -11 1 25.31 30.02 3.37 o 0 -11 1 7.81 7.91 1.76 o 1 -11 1 305.65 308.12 5.16 o 2 -11 1 97.61 101.92 3.88 o 3 -11 1 74.81 79.23 5.61 o 4 -11 1 110.22 122.36 11.23 o -3 -10 1 0.18 128.94 85.50 o -2 -10 1 32.86 37.73 3.40 o -1 -10 1 23.65 31.07 3.27 o 0 -10 1 11.59 12.81 2.07 o 1 -10 1 381.61 386.33 5.67 o 2 -10 1 2.20 3.05 1.23 o 3 -10 1 11.65 11.91 3.27 o 4 -10 1 75.55 85.42 6.67 o -3 -9 1 32.03 32.18 2.97 o -2 -9 1 117.72 136.44 6.51 o -1 -9 1 1926.98 1956.01 34.73 o 0 -9 1 5.71 7.28 2.15 o 1 -9 1 223.31 237.98 3.79 o 2 -9 1 252.19 245.37 4.40 o 3 -9 1 28.72 24.46 5.61 o 4 -9 1 239.68 248.06 10.14 o -3 -8 1 223.35 235.73 4.31 o -2 -8 1 108.13 104.52 4.64 o -1 -8 1 762.09 707.64 18.17 o 0 -8 1 185.56 179.25 4.02 o 1 -8 1 2004.99 2128.61 41.31 o 2 -8 1 2471.80 2480.63 25.94 o 3 -8 1 23.47 28.17 3.47 o 4 -8 1 260.85 270.85 13.61 o -4 -7 1 374.01 381.64 7.61 o -3 -7 1 815.53 831.64 12.16 o -2 -7 1 290.35 287.05 6.85 o -1 -7 1 1481.53 1502.36 22.02 o 0 -7 1 1633.01 1587.52 44.89 o 1 -7 1 180.19 184.82 3.23 o 2 -7 1 2999.51 3124.51 42.40 o 3 -7 1 270.69 277.86 10.92 o 4 -7 1 213.58 225.57 8.81 o 5 -7 1 374.62 354.46 13.61 o -4 -6 1 411.06 406.03 8.61 o -3 -6 1 924.35 949.56 21.40 o -2 -6 1 3384.45 3487.74 52.39 o -1 -6 1 868.55 782.14 11.63 o 0 -6 1 2362.90 2264.51 70.71 o 1 -6 1 476.98 471.35 14.26 o 2 -6 1 2176.77 2227.41 43.81 o 3 -6 1 692.59 695.15 16.12 o 4 -6 1 202.54 204.04 8.06 o 5 -6 1 235.66 232.07 14.12 o -4 -5 1 76.90 80.58 3.03 o -3 -5 1 354.48 328.69 9.91 o -2 -5 1 3238.03 3230.47 38.22 o -1 -5 1 12.49 4.39 1.26 o 0 -5 1 4010.90 4150.82 101.13 o 1 -5 1 999.02 1012.53 13.22 o 2 -5 1 524.98 499.07 11.84 o 3 -5 1 1044.58 1056.73 37.13 o 4 -5 1 397.72 390.64 8.87 o 5 -5 1 91.95 94.42 5.63 o -4 -4 1 48.34 52.19 3.21 o -3 -4 1 259.29 259.62 6.43 o -2 -4 1 2394.36 2452.84 26.89 o -1 -4 1 39.59 35.10 3.13 o 0 -4 1 833.83 801.60 30.92 o 1 -4 1 1391.52 1425.38 34.07 o 2 -4 1 15.36 18.06 1.56 o 3 -4 1 376.30 377.37 7.02 o 4 -4 1 43.44 39.34 1.23 o 5 -4 1 183.84 180.93 6.66 o -5 -3 1 285.13 283.75 7.43 o -4 -3 1 131.56 128.91 4.05 o -3 -3 1 20.70 17.75 1.18 o -2 -3 1 801.36 789.50 8.80 o -1 -3 1 109.54 136.69 2.44 o 0 -3 1 100.43 109.37 6.23 o 1 -3 1 2213.12 2340.12 42.21 o 2 -3 1 14.19 12.39 0.79 o 3 -3 1 61.74 71.84 1.21 o 4 -3 1 192.67 191.59 3.52 o 5 -3 1 1.83 2.68 1.28 o -5 -2 1 78.39 79.86 3.18 o -4 -2 1 301.52 303.84 5.44 o -3 -2 1 2.58 2.88 0.90 o -2 -2 1 1361.44 1405.55 14.39 o -1 -2 1 904.06 884.56 9.92 o 0 -2 1 182.77 172.89 4.83 o 1 -2 1 2.41 8.62 0.37 o 2 -2 1 226.02 205.51 1.90 o 3 -2 1 406.25 412.35 4.35 o 4 -2 1 275.69 267.06 3.73 o 5 -2 1 23.71 26.37 2.67 o -5 -1 1 185.91 182.67 6.44 o -4 -1 1 465.02 454.12 8.27 o -3 -1 1 489.09 482.52 6.13 o -2 -1 1 425.29 410.41 3.89 o -1 -1 1 1677.38 1818.77 30.53 o 1 -1 1 5820.36 6231.70 57.93 o 2 -1 1 3622.20 3842.64 48.99 o 3 -1 1 3.85 6.33 0.65 o 4 -1 1 550.93 543.39 6.53 o 5 -1 1 85.60 94.23 2.97 o -5 0 1 97.14 97.89 4.06 o -4 0 1 761.19 752.47 8.38 o -3 0 1 818.28 786.46 7.64 o -2 0 1 952.57 968.43 12.05 o -1 0 1 5505.07 6240.38 68.65 o 1 0 1 565.94 552.17 4.37 o 2 0 1 4458.76 4668.32 44.99 o 3 0 1 1084.45 1089.63 12.66 o 4 0 1 554.53 543.39 8.16 o 5 0 1 615.82 619.21 9.83 o -5 1 1 203.73 200.88 6.09 o -4 1 1 568.63 554.01 7.90 o -3 1 1 4161.55 4175.25 41.92 o -2 1 1 219.60 208.75 1.98 o -1 1 1 5382.58 5893.59 62.83 o 1 1 1 347.53 330.84 4.97 o 2 1 1 7369.20 8178.26 100.35 o 3 1 1 1713.52 1714.02 24.69 o 4 1 1 270.24 269.63 6.88 o 5 1 1 433.78 436.24 7.56 o -5 2 1 263.94 262.61 5.21 o -4 2 1 283.30 289.51 6.97 o -3 2 1 3058.07 3026.68 33.68 o -2 2 1 519.54 468.18 5.08 o -1 2 1 4100.65 4496.18 43.73 o 0 2 1 6208.05 6759.59 133.32 o 1 2 1 1143.00 1105.57 22.93 o 2 2 1 192.07 139.10 2.38 o 3 2 1 1747.37 1766.51 20.63 o 4 2 1 194.32 187.79 3.95 o 5 2 1 137.95 148.02 5.37 o -5 3 1 350.18 340.64 4.84 o -4 3 1 97.21 93.72 2.25 o -3 3 1 1015.95 1022.27 10.87 o -2 3 1 501.37 458.47 5.87 o -1 3 1 4770.99 5251.29 108.62 o 0 3 1 3167.42 3475.41 42.99 o 1 3 1 634.58 602.47 14.19 o 2 3 1 44.24 53.03 1.55 o 3 3 1 417.55 408.40 6.05 o 4 3 1 435.96 430.93 7.43 o -5 4 1 300.13 315.17 13.88 o -4 4 1 137.24 139.35 3.49 o -3 4 1 84.91 93.65 3.95 o -2 4 1 12.10 5.85 1.43 o -1 4 1 373.79 412.55 6.75 o 0 4 1 55.14 45.50 1.63 o 1 4 1 4230.93 4432.54 62.23 o 2 4 1 18.81 20.99 1.86 o 3 4 1 3.91 3.69 1.40 o 4 4 1 236.71 240.49 4.94 o -5 5 1 169.01 170.02 10.85 o -4 5 1 155.17 156.21 8.95 o -3 5 1 35.68 37.45 2.99 o -2 5 1 400.06 379.60 8.23 o -1 5 1 324.22 319.52 3.87 o 0 5 1 0.38 1.09 1.00 o 1 5 1 1177.57 1178.10 20.92 o 2 5 1 41.10 46.75 3.27 o 3 5 1 5.61 6.30 1.58 o 4 5 1 464.20 516.45 42.65 o -5 6 1 5.23 7.38 3.50 o -4 6 1 378.54 382.94 14.46 o -3 6 1 160.95 163.80 8.03 o -2 6 1 925.12 956.01 10.21 o -1 6 1 238.00 202.00 2.88 o 0 6 1 37.71 32.77 1.60 o 1 6 1 1591.87 1547.39 46.43 o 2 6 1 238.48 236.25 10.66 o 3 6 1 49.10 45.51 2.78 o 4 6 1 502.61 531.77 15.56 o -5 7 1 99.28 105.11 7.45 o -4 7 1 353.26 366.44 11.91 o -3 7 1 685.78 685.05 19.19 o -2 7 1 839.73 855.80 14.22 o -1 7 1 2004.59 2021.04 29.27 o 0 7 1 254.55 222.95 3.81 o 1 7 1 1834.69 1864.08 28.08 o 2 7 1 543.77 522.73 18.98 o 3 7 1 222.98 223.98 4.23 o 4 7 1 829.45 833.91 13.90 o -4 8 1 169.71 192.13 12.25 o -3 8 1 805.23 828.98 20.04 o -2 8 1 779.73 778.08 8.08 o -1 8 1 1524.54 1565.01 22.60 o 0 8 1 1401.82 1330.29 25.12 o 1 8 1 1822.26 1857.81 40.79 o 2 8 1 1300.93 1267.74 21.68 o 3 8 1 517.97 566.57 70.34 o -4 9 1 67.30 83.31 6.43 o -3 9 1 911.57 943.28 23.03 o -2 9 1 169.66 174.03 4.24 o -1 9 1 519.04 511.02 7.65 o 0 9 1 1125.78 1131.86 16.51 o 1 9 1 316.34 324.41 7.50 o 2 9 1 624.73 614.22 11.75 o 3 9 1 494.01 481.90 7.89 o -4 10 1 10.63 13.74 4.22 o -3 10 1 427.56 433.32 12.89 o -2 10 1 763.53 793.47 20.03 o -1 10 1 20.89 22.19 2.26 o 0 10 1 809.61 804.29 13.36 o 1 10 1 0.49 1.03 1.51 o 2 10 1 9.24 186.76 26.43 o -4 11 1 13.09 16.23 7.21 o -3 11 1 116.57 119.91 6.77 o -2 11 1 182.27 190.40 4.41 o -1 11 1 34.42 31.18 1.86 o 0 11 1 835.38 866.83 24.66 o 1 11 1 324.94 335.43 9.80 o 2 11 1 1.72 0.31 2.06 o -3 12 1 13.42 12.31 3.84 o -2 12 1 296.59 301.16 5.53 o -1 12 1 6.51 6.15 1.41 o 0 12 1 27.24 31.37 3.99 o 1 12 1 143.81 141.18 6.05 o -2 13 1 163.32 151.96 5.18 o -1 13 1 19.95 17.64 1.72 o 0 13 1 27.48 23.50 4.12 o 1 13 1 194.31 227.19 39.32 o -1 14 1 568.99 573.31 9.95 o -1 -13 2 587.88 604.39 33.39 o 0 -13 2 1067.13 1020.13 17.76 o 1 -13 2 17.64 15.69 2.05 o 2 -13 2 358.53 362.70 5.93 o -1 -12 2 180.61 289.48 104.37 o 0 -12 2 1352.88 1326.84 17.66 o 1 -12 2 86.53 81.10 5.89 o 2 -12 2 347.33 341.70 5.27 o 3 -12 2 416.88 415.29 13.88 o -2 -11 2 156.32 159.84 8.55 o -1 -11 2 148.06 139.29 5.54 o 0 -11 2 674.60 659.15 12.26 o 1 -11 2 0.60 1.07 1.26 o 2 -11 2 166.43 162.58 4.87 o 3 -11 2 256.43 278.61 10.07 o -3 -10 2 29.90 30.14 4.64 o -2 -10 2 262.34 280.32 8.23 o -1 -10 2 49.88 55.66 3.78 o 0 -10 2 319.73 315.88 6.09 o 1 -10 2 125.49 122.45 11.41 o 2 -10 2 27.95 26.76 1.29 o 3 -10 2 113.10 127.46 9.12 o 4 -10 2 5.16 3.16 3.27 o -3 -9 2 0.43 2.66 5.22 o -2 -9 2 484.51 485.84 16.12 o -1 -9 2 0.38 0.83 1.58 o 0 -9 2 143.11 142.14 3.30 o 1 -9 2 259.40 257.82 4.84 o 2 -9 2 161.94 153.70 2.32 o 3 -9 2 374.85 391.03 14.53 o 4 -9 2 194.55 191.93 8.71 o -3 -8 2 3.74 3.86 1.34 o -2 -8 2 4.51 4.43 1.91 o -1 -8 2 166.30 163.18 4.13 o 0 -8 2 6.71 6.95 0.94 o 1 -8 2 1150.78 1153.23 16.60 o 2 -8 2 94.66 93.43 1.55 o 3 -8 2 71.56 75.11 4.73 o 4 -8 2 323.97 332.56 15.27 o -4 -7 2 528.85 518.08 8.04 o -3 -7 2 205.62 200.83 5.36 o -2 -7 2 1954.59 1978.71 31.34 o -1 -7 2 1121.78 1097.27 19.46 o 0 -7 2 638.39 669.15 9.20 o 1 -7 2 643.96 592.38 9.88 o 2 -7 2 1085.97 1082.41 10.37 o 3 -7 2 0.40 -2.86 3.37 o 4 -7 2 630.93 634.26 21.43 o -4 -6 2 553.55 579.25 49.20 o -3 -6 2 1051.94 1056.33 23.17 o -2 -6 2 1283.69 1335.34 16.64 o -1 -6 2 3714.67 3759.47 54.82 o 0 -6 2 1442.79 1421.13 54.68 o 1 -6 2 1772.46 1797.85 22.29 o 2 -6 2 2893.55 2929.73 28.94 o 3 -6 2 605.74 613.62 11.90 o 4 -6 2 643.91 638.51 13.16 o 5 -6 2 475.57 465.82 12.16 o -4 -5 2 548.36 558.32 8.93 o -3 -5 2 156.44 158.16 3.42 o -2 -5 2 221.27 227.66 3.31 o -1 -5 2 1244.10 1115.23 15.97 o 0 -5 2 5305.00 5904.65 110.80 o 1 -5 2 911.95 883.25 10.53 o 2 -5 2 3007.12 3157.30 43.74 o 3 -5 2 252.35 252.28 5.84 o 4 -5 2 154.80 155.57 5.67 o 5 -5 2 656.64 652.93 16.51 o -4 -4 2 74.81 75.80 3.90 o -3 -4 2 2834.52 2892.62 34.87 o -2 -4 2 243.28 245.92 3.37 o -1 -4 2 535.83 470.64 6.93 o 0 -4 2 1398.51 1403.66 18.16 o 1 -4 2 709.30 738.33 5.98 o 2 -4 2 287.60 268.55 2.73 o 3 -4 2 1098.38 1072.90 9.23 o 4 -4 2 2.41 0.99 0.36 o 5 -4 2 225.84 213.80 8.85 o -5 -3 2 157.40 156.95 6.27 o -4 -3 2 1.71 1.98 1.03 o -3 -3 2 1027.12 1044.95 12.48 o -2 -3 2 504.84 520.86 6.68 o -1 -3 2 37.61 24.36 3.27 o 0 -3 2 1489.48 1577.17 18.01 o 1 -3 2 257.29 226.80 2.33 o 2 -3 2 725.82 732.02 5.81 o 3 -3 2 629.80 619.46 5.68 o 4 -3 2 19.29 20.68 1.25 o 5 -3 2 40.43 42.98 2.70 o -5 -2 2 344.70 339.99 9.13 o -4 -2 2 207.87 205.23 4.20 o -3 -2 2 211.36 217.79 3.31 o -2 -2 2 437.88 418.49 4.90 o -1 -2 2 3.45 3.24 0.41 o 0 -2 2 1950.82 2202.22 23.46 o 1 -2 2 255.31 220.23 1.83 o 2 -2 2 12.10 16.19 0.71 o 3 -2 2 453.67 463.61 4.60 o 4 -2 2 43.77 45.13 1.75 o 5 -2 2 0.56 0.43 1.15 o -5 -1 2 190.82 202.53 5.58 o -4 -1 2 152.67 151.20 3.14 o -3 -1 2 47.66 51.64 1.47 o -2 -1 2 916.96 892.62 7.70 o -1 -1 2 4642.94 5241.18 54.32 o 0 -1 2 4461.03 4732.66 96.57 o 1 -1 2 240.97 252.90 2.10 o 2 -1 2 736.90 724.10 6.49 o 3 -1 2 14.34 10.63 1.07 o 4 -1 2 347.66 350.38 5.68 o 5 -1 2 8.06 9.95 1.82 o -5 0 2 192.67 192.70 6.77 o -4 0 2 619.28 623.19 13.03 o -3 0 2 148.84 128.19 1.96 o -2 0 2 509.51 457.14 4.02 o -1 0 2 8900.75 10047.42 146.04 o 1 0 2 4556.51 4964.25 52.57 o 2 0 2 3213.88 3519.02 37.96 o 3 0 2 626.55 649.55 7.56 o 4 0 2 988.59 1011.78 13.07 o 5 0 2 266.23 264.17 5.77 o -5 1 2 124.80 126.81 3.35 o -4 1 2 1214.04 1214.71 14.98 o -3 1 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