data_1542339 _cell_angle_alpha 90.000 _cell_angle_beta 104.404 _cell_angle_gamma 90.000 _cell_length_a 40.4249 _cell_length_b 19.5832 _cell_length_c 34.5941 _exptl_crystal_F_000 9512.00 _reflns_d_resolution_high 0.8160 _cod_data_source_file jw1644.fcf _cod_data_source_block jw1644 _shelx_title ' jw1644 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1138.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 43052.78 53581.13 778.93 o 4 0 0 414575.19 413963.56 7712.85 o 6 0 0 49385.83 46988.83 835.35 o 8 0 0 379728.44 382226.97 7551.46 o 10 0 0 437848.88 379920.94 8021.40 o 12 0 0 1881.69 11268.20 243.09 o 14 0 0 112729.14 138024.73 2577.29 o 16 0 0 82246.23 103328.89 1933.43 o 18 0 0 259786.33 269113.78 5006.72 o 20 0 0 7706.76 7845.42 188.45 o 22 0 0 824.78 2385.17 79.20 o 24 0 0 20381.56 17844.92 293.70 o 26 0 0 21012.67 19285.63 305.77 o 28 0 0 159.00 433.46 51.88 o 30 0 0 36442.54 32741.65 564.20 o 32 0 0 19376.26 17690.36 453.56 o 34 0 0 15766.93 14463.34 423.63 o 36 0 0 9604.13 8489.96 263.02 o 38 0 0 268.51 218.05 84.77 o 40 0 0 3578.98 3301.36 145.71 o 42 0 0 311.32 37.83 94.56 o 44 0 0 361.66 379.69 99.44 o 46 0 0 79.13 183.54 88.08 o 1 1 0 79279.96 87104.38 902.27 o 3 1 0 1099.19 1790.05 34.40 o 5 1 0 54233.16 48810.59 668.09 o 7 1 0 18327.65 13851.77 198.50 o 9 1 0 2591.17 1246.51 37.11 o 11 1 0 14265.94 17336.48 221.06 o 13 1 0 451963.41 462460.31 6252.78 o 15 1 0 208441.33 220026.16 3075.82 o 17 1 0 40777.60 37094.83 568.35 o 19 1 0 13580.09 13165.02 211.23 o 21 1 0 33399.43 32020.46 441.23 o 23 1 0 7970.64 8020.03 107.67 o 25 1 0 7492.66 7494.54 105.78 o 27 1 0 9649.57 8228.80 119.90 o 29 1 0 1169.41 1054.18 48.12 o 31 1 0 5228.44 5052.04 98.23 o 33 1 0 6013.81 5796.91 109.03 o 35 1 0 3371.74 3191.88 101.25 o 37 1 0 566.77 705.08 67.29 o 39 1 0 755.67 581.42 71.44 o 41 1 0 1216.03 1242.93 78.43 o 43 1 0 84.16 101.48 61.16 o 45 1 0 2238.36 2432.92 95.22 o 47 1 0 635.01 790.33 115.52 o 0 2 0 914617.81 850569.69 15037.91 o 2 2 0 68743.11 81168.54 1111.52 o 4 2 0 9.75 211.80 13.84 o 6 2 0 154208.69 136081.22 1793.56 o 8 2 0 127430.26 96809.61 1244.33 o 10 2 0 229751.27 182890.98 2481.39 o 12 2 0 243159.12 215803.27 2843.72 o 14 2 0 146662.16 137763.89 1927.42 o 16 2 0 79999.10 76287.41 1041.35 o 18 2 0 142055.17 147067.20 2129.58 o 20 2 0 2425.96 2594.49 66.63 o 22 2 0 55.62 38.33 25.68 o 24 2 0 14688.94 12694.43 147.51 o 26 2 0 494.60 453.52 33.88 o 28 2 0 4726.02 3763.33 72.95 o 30 2 0 18229.13 17576.94 219.23 o 32 2 0 3883.52 3995.93 89.34 o 34 2 0 16381.92 17268.53 342.47 o 36 2 0 12552.38 9651.34 199.46 o 38 2 0 58.45 25.18 59.53 o 40 2 0 604.11 320.08 65.82 o 42 2 0 75.61 -58.67 58.67 o 44 2 0 77.14 24.82 60.70 o 46 2 0 843.63 928.42 78.95 o 1 3 0 5095.23 1926.83 38.30 o 3 3 0 101584.06 80585.20 1127.67 o 5 3 0 258617.47 281982.00 3815.81 o 7 3 0 2371.35 742.20 37.06 o 9 3 0 41112.18 45102.49 659.19 o 11 3 0 4028.03 2120.95 45.27 o 13 3 0 5039.86 2932.75 65.13 o 15 3 0 25791.63 26097.96 346.93 o 17 3 0 18612.73 19450.13 279.06 o 19 3 0 1162.35 784.26 37.72 o 21 3 0 5405.69 4920.05 88.35 o 23 3 0 3127.43 3771.49 65.17 o 25 3 0 1280.54 1341.12 42.89 o 27 3 0 9239.72 9310.55 129.48 o 29 3 0 3333.56 3154.27 69.46 o 31 3 0 104.36 151.22 42.93 o 33 3 0 1575.33 1408.88 64.62 o 35 3 0 1282.50 1534.60 80.64 o 37 3 0 165.38 192.57 61.44 o 39 3 0 47.23 32.81 56.51 o 41 3 0 1.31 7.32 65.56 o 43 3 0 164.87 177.11 64.24 o 45 3 0 129.77 181.11 58.57 o 47 3 0 237.37 398.94 89.48 o 0 4 0 1296774.88 1334735.62 30403.21 o 2 4 0 62964.15 67466.06 1049.43 o 4 4 0 588434.44 658771.44 10195.52 o 6 4 0 38800.75 29156.65 390.69 o 8 4 0 19436.67 13296.67 183.98 o 10 4 0 10343.79 6271.75 97.71 o 12 4 0 81.38 6.78 25.77 o 14 4 0 27313.37 25629.03 339.85 o 16 4 0 5617.34 5080.21 95.36 o 18 4 0 16589.05 20365.87 300.58 o 20 4 0 4.53 86.14 28.25 o 22 4 0 954.43 1155.01 38.71 o 24 4 0 6623.22 6671.80 94.30 o 26 4 0 2357.51 2492.91 55.45 o 28 4 0 2582.37 2345.12 59.03 o 30 4 0 25495.24 23138.53 298.07 o 32 4 0 3040.50 2772.41 74.31 o 34 4 0 1324.92 2211.55 87.28 o 36 4 0 5652.04 4287.39 122.19 o 38 4 0 476.14 284.68 68.15 o 40 4 0 195.52 216.37 62.66 o 42 4 0 289.17 181.75 62.20 o 44 4 0 1253.89 1860.35 90.05 o 46 4 0 174.15 227.21 89.50 o 1 5 0 79102.88 93789.31 1312.23 o 3 5 0 166361.78 159473.70 2162.68 o 5 5 0 2127.75 3118.16 59.62 o 7 5 0 14310.68 15396.64 212.96 o 9 5 0 97925.35 96571.12 1312.10 o 11 5 0 33906.36 34817.43 469.42 o 13 5 0 110.21 91.65 27.47 o 15 5 0 44292.18 45893.50 599.22 o 17 5 0 60672.86 59275.19 815.20 o 19 5 0 8900.57 6740.09 105.35 o 21 5 0 52.24 250.35 27.91 o 23 5 0 2720.79 3017.89 58.45 o 25 5 0 405.07 682.84 40.35 o 27 5 0 53.97 202.07 35.88 o 29 5 0 8765.69 9590.99 146.15 o 31 5 0 8.44 -14.05 42.54 o 33 5 0 1576.91 1150.91 63.79 o 35 5 0 371.99 252.10 62.68 o 37 5 0 55.64 50.37 61.63 o 39 5 0 389.25 492.92 67.33 o 41 5 0 115.60 233.34 60.45 o 43 5 0 152.94 106.92 57.97 o 45 5 0 1102.11 1192.05 74.20 o 0 6 0 139115.45 183042.45 3617.77 o 2 6 0 31.36 778.16 33.38 o 4 6 0 99386.26 100768.80 1510.22 o 6 6 0 1.05 85.38 25.57 o 8 6 0 31440.17 36482.40 488.12 o 10 6 0 13601.93 13102.76 192.51 o 12 6 0 26888.83 23933.64 328.72 o 14 6 0 20630.90 24250.12 356.27 o 16 6 0 18361.37 19824.61 270.25 o 18 6 0 112.79 46.60 30.34 o 20 6 0 16424.30 18846.61 238.73 o 22 6 0 1145.96 897.19 35.99 o 24 6 0 2692.32 2482.48 57.20 o 26 6 0 3527.55 3589.95 75.77 o 28 6 0 154.82 121.40 38.03 o 30 6 0 7579.67 7370.71 132.92 o 32 6 0 1229.00 1162.17 68.18 o 34 6 0 4.36 -24.53 57.74 o 36 6 0 3488.23 3055.31 100.48 o 38 6 0 2118.84 2263.04 91.82 o 40 6 0 578.95 674.85 78.19 o 42 6 0 717.20 488.88 67.63 o 44 6 0 26.61 97.61 55.42 o 46 6 0 182.32 328.45 79.61 o 1 7 0 52367.59 46054.43 650.76 o 3 7 0 38286.52 46367.82 635.43 o 5 7 0 8513.98 11552.54 175.96 o 7 7 0 32545.97 28510.24 384.82 o 9 7 0 1522.43 530.69 32.29 o 11 7 0 3494.15 8034.76 129.78 o 13 7 0 9753.01 10398.48 153.48 o 15 7 0 5381.71 8401.98 135.64 o 17 7 0 5429.05 4827.91 82.25 o 19 7 0 18394.87 17246.90 194.79 o 21 7 0 4525.83 4696.41 76.08 o 23 7 0 598.05 401.42 35.30 o 25 7 0 17.16 -5.75 35.48 o 27 7 0 1561.55 1471.98 55.29 o 29 7 0 18896.36 18822.61 279.48 o 31 7 0 922.73 724.77 59.57 o 33 7 0 502.94 442.68 68.90 o 35 7 0 138.50 183.35 64.72 o 37 7 0 1510.65 1578.89 87.11 o 39 7 0 7.31 115.85 66.39 o 41 7 0 153.90 303.74 65.19 o 43 7 0 1123.82 1206.67 63.77 o 45 7 0 838.71 776.92 70.72 o 0 8 0 26114.91 36311.63 847.40 o 2 8 0 5970.70 4801.94 91.61 o 4 8 0 8448.29 9532.87 149.21 o 6 8 0 111466.95 124212.44 1639.79 o 8 8 0 31017.33 31569.41 415.51 o 10 8 0 7357.70 7927.67 121.17 o 12 8 0 3810.54 3100.04 68.29 o 16 8 0 6998.38 7614.21 104.85 o 18 8 0 6.20 46.24 26.40 o 20 8 0 22.52 -17.77 29.20 o 22 8 0 4026.61 4023.73 73.04 o 24 8 0 7398.89 6418.06 104.66 o 26 8 0 5968.80 5977.75 114.67 o 28 8 0 78.69 -9.48 43.79 o 30 8 0 1428.94 1411.52 64.71 o 32 8 0 16.70 34.89 58.64 o 34 8 0 3026.74 2983.88 105.28 o 36 8 0 1061.48 1003.40 78.09 o 38 8 0 2133.57 2071.62 91.27 o 40 8 0 135.36 131.82 59.76 o 42 8 0 325.87 457.47 57.70 o 44 8 0 473.91 462.16 61.29 o 1 9 0 116067.73 123338.36 1788.33 o 3 9 0 38022.48 53325.25 691.86 o 5 9 0 1034.36 3561.78 88.93 o 7 9 0 65672.71 68872.98 891.63 o 9 9 0 421.39 1918.31 54.18 o 11 9 0 679.53 452.02 34.59 o 13 9 0 8091.17 8720.42 128.07 o 15 9 0 3434.19 3560.11 64.10 o 17 9 0 829.41 1018.57 37.17 o 19 9 0 133.85 100.90 30.05 o 21 9 0 15876.59 16796.06 206.53 o 23 9 0 290.54 247.68 38.21 o 25 9 0 1645.77 2031.26 65.66 o 27 9 0 1516.90 1477.77 64.18 o 29 9 0 13622.18 12659.02 206.60 o 31 9 0 1559.42 2045.70 84.86 o 33 9 0 2296.22 2355.14 91.42 o 35 9 0 786.92 864.92 72.00 o 37 9 0 3.93 38.86 62.19 o 39 9 0 418.43 398.33 68.50 o 41 9 0 1181.30 1115.77 80.24 o 43 9 0 28.20 54.06 49.04 o 0 10 0 8621.29 10147.22 247.01 o 2 10 0 88.34 265.99 29.94 o 4 10 0 4712.03 3408.66 72.18 o 6 10 0 1522.26 1069.49 39.59 o 8 10 0 13540.30 14611.47 225.32 o 10 10 0 8081.67 8077.21 116.53 o 12 10 0 5760.64 6948.07 107.81 o 14 10 0 2200.07 2246.51 52.10 o 16 10 0 143.40 220.72 31.52 o 18 10 0 22.29 -7.31 31.50 o 20 10 0 5682.76 4972.47 87.39 o 22 10 0 740.97 993.85 47.65 o 24 10 0 26631.58 25375.11 334.08 o 26 10 0 6196.86 5815.93 112.03 o 28 10 0 5997.79 5665.29 120.36 o 30 10 0 26.78 24.72 62.15 o 32 10 0 3568.48 3829.92 119.19 o 34 10 0 83.04 20.19 63.92 o 36 10 0 147.71 145.36 65.10 o 38 10 0 3216.44 2802.57 101.81 o 40 10 0 69.65 -45.65 45.65 o 42 10 0 459.61 518.36 60.35 o 1 11 0 994.24 928.30 50.06 o 3 11 0 4629.32 4359.10 89.18 o 5 11 0 4684.40 4032.57 75.78 o 7 11 0 36513.65 37518.14 589.80 o 9 11 0 8086.61 6624.53 116.81 o 11 11 0 3155.17 4369.72 79.59 o 13 11 0 3025.18 3183.54 66.73 o 15 11 0 3671.06 3256.00 65.16 o 17 11 0 2549.17 2909.58 64.31 o 19 11 0 199.30 217.48 39.89 o 21 11 0 8835.75 8152.56 132.98 o 23 11 0 16098.92 15100.84 249.85 o 25 11 0 93.83 77.66 51.97 o 27 11 0 1615.38 1542.46 74.96 o 29 11 0 12718.19 11943.77 254.76 o 31 11 0 21.09 -40.03 60.63 o 33 11 0 1722.61 1303.69 78.64 o 35 11 0 247.50 288.82 60.33 o 37 11 0 3290.21 3335.45 104.22 o 39 11 0 153.17 179.84 47.30 o 41 11 0 158.09 114.67 58.24 o 0 12 0 3720.00 4118.87 105.81 o 2 12 0 2431.37 2643.46 61.70 o 4 12 0 4215.79 2831.67 60.97 o 6 12 0 180.35 81.51 32.04 o 8 12 0 136.04 319.03 36.05 o 10 12 0 8410.59 7635.64 121.51 o 12 12 0 4068.25 3715.65 80.37 o 14 12 0 2786.82 3481.59 74.24 o 16 12 0 4164.88 3717.67 75.18 o 18 12 0 911.81 791.97 49.41 o 20 12 0 3181.11 3439.65 79.15 o 22 12 0 715.86 569.08 48.22 o 24 12 0 634.67 623.77 57.55 o 26 12 0 3769.82 3526.05 116.52 o 28 12 0 1267.54 1604.20 101.91 o 30 12 0 1845.93 2584.05 109.94 o 32 12 0 1399.08 1810.38 94.20 o 34 12 0 23.20 -56.46 56.46 o 36 12 0 44.64 -35.84 57.84 o 38 12 0 40.25 48.04 49.04 o 40 12 0 1318.07 1529.19 72.49 o 1 13 0 33014.96 32950.16 371.55 o 3 13 0 511.71 861.30 40.45 o 5 13 0 1888.97 1363.34 48.33 o 7 13 0 9672.39 11948.22 170.54 o 9 13 0 7660.94 6796.30 118.78 o 11 13 0 241.47 302.53 39.14 o 13 13 0 1287.08 928.17 49.32 o 15 13 0 102.88 90.67 38.55 o 17 13 0 772.20 498.97 52.48 o 19 13 0 251.59 674.08 51.50 o 21 13 0 1352.35 1462.88 61.86 o 23 13 0 4095.75 3934.15 130.21 o 25 13 0 110.77 199.01 64.52 o 27 13 0 4479.96 4339.92 133.61 o 29 13 0 4058.70 3523.55 107.95 o 31 13 0 58.60 -62.48 62.48 o 33 13 0 4505.83 4512.70 120.93 o 35 13 0 1.16 -41.76 46.28 o 37 13 0 2864.75 2952.15 87.01 o 39 13 0 674.82 361.41 72.26 o 0 14 0 4652.17 4385.11 111.33 o 2 14 0 8.25 155.10 34.92 o 4 14 0 2611.77 2941.34 71.04 o 6 14 0 111.92 150.41 38.12 o 8 14 0 6047.93 5443.34 106.17 o 10 14 0 1146.61 1130.43 54.22 o 12 14 0 22656.33 20610.20 293.80 o 14 14 0 752.59 1221.95 53.14 o 16 14 0 686.17 615.65 53.88 o 18 14 0 10124.70 10497.07 172.94 o 20 14 0 2108.63 2346.81 75.77 o 22 14 0 477.18 863.22 75.49 o 24 14 0 929.66 1188.89 86.27 o 26 14 0 5.75 67.41 62.37 o 28 14 0 295.80 74.85 58.45 o 30 14 0 718.24 499.75 64.21 o 32 14 0 680.31 456.24 55.76 o 34 14 0 132.08 235.10 48.47 o 36 14 0 3633.72 3931.12 145.66 o 38 14 0 295.49 154.93 71.52 o 1 15 0 5398.34 5391.41 94.00 o 3 15 0 28081.44 25140.06 302.61 o 5 15 0 1909.68 1788.61 56.64 o 7 15 0 642.65 801.70 49.25 o 9 15 0 6537.78 6757.23 119.42 o 11 15 0 339.45 228.17 43.66 o 13 15 0 5849.55 4950.62 96.22 o 15 15 0 18576.07 17471.36 224.17 o 17 15 0 832.39 913.02 55.23 o 19 15 0 760.46 787.09 70.71 o 21 15 0 1407.43 1163.11 72.22 o 23 15 0 842.23 919.98 68.38 o 25 15 0 107.18 154.12 63.84 o 27 15 0 1170.19 1343.17 75.96 o 29 15 0 2915.65 2693.90 86.05 o 31 15 0 17.41 10.97 53.50 o 33 15 0 2041.66 1640.15 70.06 o 35 15 0 754.00 943.25 64.33 o 37 15 0 64.17 -83.18 92.70 o 0 16 0 6954.15 6243.07 162.09 o 2 16 0 106.95 112.27 40.61 o 4 16 0 11767.13 11364.35 161.36 o 6 16 0 66.10 172.18 44.12 o 8 16 0 578.09 488.34 44.70 o 10 16 0 28522.84 26854.80 296.62 o 12 16 0 3236.67 2425.97 66.16 o 14 16 0 492.33 496.97 61.99 o 16 16 0 1171.71 1530.50 72.70 o 18 16 0 2447.90 2575.85 83.44 o 20 16 0 75.43 -9.48 53.54 o 22 16 0 361.48 481.92 57.77 o 24 16 0 67.38 141.15 54.83 o 26 16 0 102.09 237.00 56.94 o 28 16 0 206.55 321.07 51.73 o 30 16 0 1350.03 2104.55 78.76 o 32 16 0 8.44 73.97 45.70 o 34 16 0 45.01 -47.95 55.89 o 1 17 0 1841.66 1303.83 63.64 o 3 17 0 796.96 1202.65 54.56 o 5 17 0 185.99 350.71 46.52 o 7 17 0 6558.87 6773.32 139.52 o 9 17 0 5360.13 4015.40 103.12 o 11 17 0 1243.72 1415.24 68.50 o 13 17 0 4043.78 4511.38 111.10 o 15 17 0 283.48 565.13 59.57 o 17 17 0 540.74 651.63 59.76 o 19 17 0 7.24 4.41 54.56 o 21 17 0 209.78 13.20 53.13 o 23 17 0 334.54 243.69 49.02 o 25 17 0 14.32 26.70 51.00 o 27 17 0 0.07 40.52 48.52 o 29 17 0 5.49 -24.03 41.01 o 31 17 0 43.07 29.04 45.82 o 33 17 0 2706.83 2232.83 125.34 o 0 18 0 11002.21 13461.36 354.52 o 2 18 0 3464.12 3304.65 108.30 o 4 18 0 1354.48 1054.31 76.39 o 6 18 0 10.67 -22.45 52.20 o 8 18 0 62.67 153.40 53.86 o 10 18 0 3797.71 3120.52 98.57 o 12 18 0 1913.24 1847.76 74.72 o 14 18 0 89.06 106.06 52.53 o 16 18 0 2157.84 1943.72 74.32 o 18 18 0 1048.15 1112.79 70.21 o 20 18 0 217.45 77.79 53.02 o 22 18 0 1025.77 957.03 62.04 o 24 18 0 534.77 395.18 57.26 o 26 18 0 421.73 282.75 48.87 o 28 18 0 2537.59 1970.71 72.36 o 30 18 0 1077.64 1137.92 61.04 o 1 19 0 234.87 -35.61 50.43 o 3 19 0 1301.68 1503.01 79.20 o 5 19 0 119.21 90.69 53.49 o 7 19 0 78.23 334.25 52.57 o 9 19 0 441.57 854.15 61.65 o 11 19 0 1211.40 1571.79 78.49 o 13 19 0 922.45 671.14 64.35 o 15 19 0 276.01 361.07 54.83 o 17 19 0 540.03 379.10 52.20 o 19 19 0 371.08 372.05 54.85 o 21 19 0 1289.68 1783.08 66.41 o 23 19 0 541.78 460.29 55.70 o 25 19 0 3.00 -41.77 41.77 o 27 19 0 2141.60 2353.33 88.89 o 29 19 0 72.13 48.20 119.10 o 0 20 0 9343.16 10199.90 302.05 o 2 20 0 570.15 741.11 53.54 o 4 20 0 3322.34 3070.78 86.72 o 6 20 0 320.22 452.05 56.42 o 8 20 0 1488.35 1723.61 64.15 o 10 20 0 320.95 211.97 50.91 o 12 20 0 2483.94 2626.12 80.63 o 14 20 0 437.65 551.57 52.27 o 16 20 0 326.34 367.72 52.57 o 18 20 0 103.37 88.21 45.19 o 20 20 0 687.77 820.00 47.22 o 22 20 0 282.88 389.62 48.79 o 24 20 0 462.35 770.48 89.71 o 26 20 0 1144.21 1174.04 84.32 o 1 21 0 45.42 268.51 47.67 o 3 21 0 1325.01 1108.11 57.59 o 5 21 0 252.98 446.94 51.01 o 7 21 0 77.56 134.45 50.43 o 9 21 0 6280.38 7680.16 153.63 o 11 21 0 87.64 34.69 40.96 o 13 21 0 0.02 57.38 40.06 o 15 21 0 242.01 215.45 43.19 o 17 21 0 1274.22 1422.94 64.18 o 19 21 0 664.34 589.66 45.71 o 21 21 0 751.44 879.57 56.26 o 23 21 0 235.36 372.62 126.46 o 0 22 0 2822.19 2903.22 122.78 o 2 22 0 0.09 -30.72 48.45 o 4 22 0 1997.71 1891.33 64.86 o 6 22 0 24.75 -45.03 45.03 o 8 22 0 509.08 453.64 52.76 o 10 22 0 562.30 862.58 55.36 o 12 22 0 163.94 145.74 46.10 o 14 22 0 8.35 -42.06 49.98 o 16 22 0 15.75 63.73 50.51 o 18 22 0 23.00 25.34 66.46 o 1 23 0 46.04 -46.92 47.87 o 3 23 0 17.89 -53.46 56.24 o 5 23 0 168.06 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