data_2239668 _cell_angle_alpha 90.000 _cell_angle_beta 100.879 _cell_angle_gamma 90.000 _cell_length_a 10.5992 _cell_length_b 16.1201 _cell_length_c 17.3449 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7936 _[local]_cod_data_source_file cv5465Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.42 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 129670.02 99112.67 2350.52 o 4 0 0 1170.45 960.63 173.14 o 6 0 0 26070.80 25952.27 3187.27 o 8 0 0 19004.30 19751.45 2724.26 o 10 0 0 16477.05 17049.89 2797.08 o 12 0 0 3379.88 3364.45 526.47 o 2 1 0 1883.49 2007.45 97.89 o 3 1 0 3515.25 2857.29 160.01 o 4 1 0 32181.98 30245.58 1555.22 o 5 1 0 21570.33 20251.34 1107.67 o 6 1 0 30446.96 27486.69 1865.56 o 7 1 0 4338.65 4291.79 299.05 o 8 1 0 3323.05 3271.94 290.27 o 9 1 0 1646.88 1761.08 175.16 o 10 1 0 5173.55 5449.79 516.12 o 11 1 0 264.03 224.92 61.18 o 12 1 0 2824.04 2894.36 388.95 o 13 1 0 571.42 438.81 175.12 o 1 2 0 32378.68 29698.25 2076.64 o 2 2 0 4418.96 3657.43 222.43 o 3 2 0 13395.72 12112.78 676.05 o 4 2 0 406.50 351.67 28.38 o 5 2 0 208.62 606.08 40.42 o 6 2 0 6895.44 6318.89 386.35 o 7 2 0 14288.10 15423.80 912.35 o 8 2 0 3960.19 3636.43 276.20 o 9 2 0 18057.91 19320.26 1498.06 o 10 2 0 91.20 70.73 50.72 o 11 2 0 5652.30 6358.38 574.78 o 12 2 0 688.22 666.74 148.86 o 13 2 0 15.32 -84.01 94.10 o 1 3 0 7220.43 7110.78 212.81 o 2 3 0 7706.81 9309.57 430.87 o 3 3 0 40401.84 35005.68 1751.56 o 4 3 0 15495.70 14747.01 838.44 o 5 3 0 53077.90 49229.64 2531.68 o 6 3 0 3965.22 3766.06 163.29 o 7 3 0 10217.70 9498.21 602.57 o 8 3 0 120.05 136.18 32.06 o 9 3 0 21.01 35.89 48.99 o 10 3 0 410.92 449.37 56.55 o 11 3 0 4186.47 4566.72 358.55 o 12 3 0 1102.38 966.35 117.85 o 1 4 0 33982.66 32340.67 1036.96 o 2 4 0 65686.15 63648.86 3045.54 o 3 4 0 9018.38 7237.50 322.16 o 4 4 0 1679.71 1729.21 125.38 o 5 4 0 7027.32 7085.03 292.24 o 6 4 0 14307.14 14231.63 634.00 o 7 4 0 4222.58 4062.54 235.09 o 8 4 0 21374.15 22160.82 1311.90 o 9 4 0 4656.45 4697.47 322.85 o 10 4 0 9842.63 11114.59 881.55 o 11 4 0 3328.11 3702.17 378.27 o 12 4 0 1489.70 1763.40 216.03 o 1 5 0 2087.90 1909.22 74.39 o 2 5 0 54072.46 50337.98 1163.92 o 3 5 0 726.46 1291.04 122.07 o 4 5 0 51380.35 50818.20 2659.42 o 5 5 0 6744.10 6394.99 397.62 o 6 5 0 26347.00 25644.58 1416.17 o 7 5 0 1260.64 1250.83 99.72 o 8 5 0 6079.12 6591.22 346.03 o 9 5 0 198.08 187.16 39.88 o 10 5 0 63.13 101.63 42.93 o 11 5 0 349.90 454.79 64.82 o 12 5 0 4310.76 4692.50 616.04 o 0 6 0 23479.09 23993.15 924.67 o 1 6 0 21257.80 20666.09 515.77 o 2 6 0 7105.28 6465.16 185.32 o 3 6 0 2070.57 1780.95 98.49 o 4 6 0 144.87 144.21 33.41 o 5 6 0 5.06 70.89 32.92 o 6 6 0 5320.90 5689.21 345.82 o 7 6 0 1837.43 2021.52 119.17 o 8 6 0 7128.56 7168.79 350.77 o 9 6 0 3161.14 3569.37 232.42 o 10 6 0 9326.83 10334.03 678.03 o 11 6 0 4346.65 4673.37 387.46 o 12 6 0 873.32 1029.20 187.18 o 1 7 0 4068.17 3506.14 90.08 o 2 7 0 256.75 317.75 34.93 o 3 7 0 24234.28 22409.99 576.21 o 4 7 0 1868.50 1722.70 67.75 o 5 7 0 43064.12 43196.18 2208.11 o 6 7 0 2401.61 2210.99 148.83 o 7 7 0 5108.33 5125.73 306.10 o 8 7 0 498.41 486.13 54.23 o 9 7 0 677.94 889.08 66.97 o 10 7 0 573.97 644.36 56.73 o 11 7 0 6417.85 7332.69 556.76 o 12 7 0 818.02 1048.39 228.81 o 0 8 0 1938.58 2115.13 108.05 o 1 8 0 50545.69 47595.93 794.13 o 2 8 0 2990.83 3140.93 166.08 o 3 8 0 18063.00 17708.71 420.03 o 4 8 0 1954.85 1953.05 62.04 o 5 8 0 156.44 213.32 40.80 o 6 8 0 989.40 962.87 83.70 o 7 8 0 9093.97 9883.17 708.01 o 8 8 0 386.12 481.52 69.96 o 9 8 0 12462.54 13706.40 933.08 o 10 8 0 921.92 883.91 74.87 o 11 8 0 3824.67 4143.79 346.08 o 12 8 0 331.98 349.67 94.48 o 1 9 0 3927.05 3473.23 110.05 o 2 9 0 3277.60 3072.69 145.26 o 3 9 0 23864.81 23363.69 499.89 o 4 9 0 20118.34 19849.30 502.73 o 5 9 0 8243.77 8017.57 303.49 o 6 9 0 12038.53 12346.21 411.25 o 7 9 0 6222.08 6015.50 313.05 o 8 9 0 1986.85 1749.40 183.37 o 9 9 0 420.38 511.48 62.20 o 10 9 0 101.03 217.72 76.76 o 11 9 0 543.14 530.14 82.92 o 0 10 0 65750.76 72159.27 2742.30 o 1 10 0 2289.80 2442.00 100.64 o 2 10 0 36682.59 36721.23 1249.20 o 3 10 0 262.21 266.32 57.42 o 4 10 0 2075.23 2058.86 107.35 o 5 10 0 1911.50 1944.68 64.10 o 6 10 0 1928.99 1684.68 90.16 o 7 10 0 623.44 610.25 93.78 o 8 10 0 15111.25 15234.61 725.34 o 9 10 0 32.33 55.05 68.73 o 10 10 0 6850.19 7172.59 367.98 o 11 10 0 108.74 102.95 74.81 o 1 11 0 3575.64 3676.59 145.03 o 2 11 0 16759.24 16957.73 475.58 o 3 11 0 9245.61 9322.08 324.44 o 4 11 0 12054.34 12199.81 507.86 o 5 11 0 6289.72 6160.14 335.86 o 6 11 0 8864.53 9239.93 219.76 o 7 11 0 3776.73 3762.01 156.30 o 8 11 0 639.53 613.39 79.41 o 9 11 0 256.96 200.67 81.23 o 10 11 0 1219.64 974.97 103.57 o 11 11 0 203.46 336.61 192.09 o 0 12 0 2752.65 2865.09 238.76 o 1 12 0 9865.70 10527.48 340.01 o 2 12 0 2680.63 2592.58 131.57 o 3 12 0 1897.80 1771.64 93.31 o 4 12 0 15.26 -51.31 51.31 o 5 12 0 94.27 76.95 51.93 o 6 12 0 3650.82 3652.75 190.89 o 7 12 0 8099.05 7854.56 365.09 o 8 12 0 4707.27 4712.26 313.98 o 9 12 0 9798.49 10261.85 495.14 o 10 12 0 421.80 594.38 81.51 o 1 13 0 2523.21 2438.42 89.64 o 2 13 0 25.31 -25.99 62.56 o 3 13 0 8560.20 8898.29 409.81 o 4 13 0 1303.98 1135.87 78.49 o 5 13 0 20465.48 21937.27 736.36 o 6 13 0 676.75 521.60 72.13 o 7 13 0 10142.07 10991.30 555.61 o 8 13 0 18.74 8.19 51.93 o 9 13 0 240.57 203.99 57.77 o 10 13 0 258.21 243.05 103.32 o 0 14 0 16665.49 18723.63 525.37 o 1 14 0 8133.31 9224.15 660.19 o 2 14 0 11527.53 12711.03 564.80 o 3 14 0 831.74 836.97 67.89 o 4 14 0 3132.87 3160.83 207.78 o 5 14 0 148.80 94.94 63.39 o 6 14 0 2733.37 2500.89 118.83 o 7 14 0 1227.57 1131.58 103.38 o 8 14 0 3962.91 3825.80 144.35 o 9 14 0 1489.93 1477.22 169.86 o 1 15 0 672.77 636.42 66.32 o 2 15 0 14279.83 15951.55 620.42 o 3 15 0 214.53 319.33 86.12 o 4 15 0 20828.38 23430.21 1467.13 o 5 15 0 554.78 452.27 89.64 o 6 15 0 6436.25 6670.66 376.49 o 7 15 0 61.19 101.78 68.18 o 8 15 0 734.39 656.40 106.06 o 0 16 0 916.84 893.74 114.67 o 1 16 0 2123.91 2272.01 225.34 o 2 16 0 4791.32 5434.52 359.20 o 3 16 0 1186.87 1108.21 111.18 o 4 16 0 360.12 336.48 76.44 o 5 16 0 3.11 -7.91 72.31 o 6 16 0 1004.39 936.58 97.77 o 7 16 0 368.87 245.48 106.65 o 8 16 0 4515.88 3635.81 294.92 o 1 17 0 1675.27 1773.29 93.11 o 2 17 0 403.34 348.60 70.63 o 3 17 0 5012.92 5166.33 398.70 o 4 17 0 1186.55 1336.24 137.19 o 5 17 0 7971.31 7755.89 533.40 o 6 17 0 215.43 133.26 97.96 o 7 17 0 1717.80 1696.80 151.22 o 0 18 0 975.44 1031.30 128.54 o 1 18 0 5987.74 6898.11 425.48 o 2 18 0 38.74 -16.12 93.90 o 3 18 0 3481.97 3730.83 272.96 o 4 18 0 40.50 33.76 103.45 o 5 18 0 57.79 -5.60 93.37 o 6 18 0 242.67 100.90 96.11 o 1 19 0 1287.30 1378.47 104.79 o 2 19 0 1522.99 1506.67 186.99 o 3 19 0 3779.65 3611.26 339.56 o 4 19 0 5498.94 5131.55 694.46 o 0 20 0 8288.35 7266.30 2665.51 o 1 20 0 603.08 504.39 174.86 o 2 20 0 2692.88 2792.36 414.16 o -13 0 1 726.78 496.68 137.51 o -11 0 1 17.36 126.81 85.61 o -9 0 1 5693.61 5884.35 1045.78 o -7 0 1 31673.38 31220.54 3926.48 o -5 0 1 44719.99 41732.21 4822.95 o -3 0 1 4432.28 3636.61 315.51 o 3 0 1 32192.88 29224.63 2347.14 o 5 0 1 30351.27 26726.19 2934.75 o 7 0 1 7734.44 7286.84 778.99 o 9 0 1 25808.35 27132.03 3896.11 o 11 0 1 6504.24 6678.76 1204.94 o -13 1 1 2546.39 2806.64 538.44 o -12 1 1 3414.67 3429.25 368.04 o -11 1 1 4976.98 5097.46 459.11 o -10 1 1 4774.58 4837.40 480.89 o -9 1 1 4627.60 4761.47 461.87 o -8 1 1 2170.93 2112.08 212.74 o -7 1 1 1423.66 1537.52 124.11 o -6 1 1 1580.85 1669.79 171.42 o -5 1 1 5979.57 4741.52 249.32 o -4 1 1 6127.61 6008.35 323.17 o -3 1 1 34392.49 27715.78 1446.90 o -2 1 1 11450.88 10720.70 558.93 o 2 1 1 4503.10 4423.75 272.69 o 3 1 1 8710.64 8799.65 467.01 o 4 1 1 12684.01 12211.18 733.15 o 5 1 1 23964.17 22451.08 1422.91 o 6 1 1 19252.86 18072.88 1107.68 o 7 1 1 40511.24 39650.30 2922.06 o 8 1 1 10567.57 10395.68 916.14 o 9 1 1 9035.31 9312.59 925.01 o 10 1 1 1207.47 1328.66 110.10 o 11 1 1 391.60 484.90 74.56 o 12 1 1 1417.08 1316.58 200.99 o -13 2 1 5.52 -63.13 65.10 o -12 2 1 520.74 550.82 75.30 o -11 2 1 279.36 300.54 66.43 o -10 2 1 4692.02 4713.07 548.57 o -9 2 1 491.13 460.95 51.49 o -8 2 1 30969.30 31936.29 2428.65 o -7 2 1 4443.44 4065.90 277.51 o -6 2 1 40074.74 37717.27 1769.66 o -5 2 1 1480.69 1426.35 83.38 o -4 2 1 21274.38 20732.06 1107.31 o -3 2 1 8466.25 9029.42 448.67 o -2 2 1 19811.96 18262.01 1057.33 o -1 2 1 8935.53 6859.58 471.68 o 1 2 1 52540.80 47818.18 2298.33 o 3 2 1 4500.46 3401.57 198.56 o 4 2 1 26287.14 23313.75 1059.41 o 5 2 1 124.84 88.03 22.21 o 6 2 1 3002.59 3025.85 182.64 o 7 2 1 184.59 121.49 32.27 o 8 2 1 4682.08 5097.28 354.57 o 9 2 1 53.15 -42.62 48.30 o 10 2 1 7557.34 8327.95 728.25 o 11 2 1 488.98 508.72 100.06 o 12 2 1 7253.59 8085.85 958.25 o -13 3 1 467.10 593.95 87.63 o -12 3 1 6838.42 7557.85 790.93 o -11 3 1 481.04 352.48 65.21 o -10 3 1 4746.80 4879.19 451.53 o -9 3 1 26.04 99.82 44.87 o -8 3 1 724.72 805.35 61.06 o -7 3 1 220.31 176.95 27.27 o -6 3 1 2009.97 1791.01 117.89 o -5 3 1 3189.66 3301.09 128.45 o -4 3 1 18097.99 15507.81 886.11 o -3 3 1 10124.83 10619.41 481.20 o -2 3 1 92741.92 84151.60 7240.13 o -1 3 1 26189.95 27670.27 1168.10 o 0 3 1 47627.01 46739.29 954.06 o 1 3 1 241.01 326.74 15.89 o 2 3 1 22540.97 19957.49 853.97 o 3 3 1 11261.50 9708.85 450.00 o 4 3 1 16904.78 13925.14 745.20 o 5 3 1 5783.72 5295.10 325.18 o 6 3 1 24717.19 24444.94 1292.58 o 7 3 1 2076.66 1971.00 110.25 o 8 3 1 20751.82 22132.38 1329.70 o 9 3 1 3567.29 3525.59 313.86 o 10 3 1 2176.43 2213.22 148.11 o 11 3 1 109.48 42.81 58.08 o 12 3 1 1431.42 1308.59 202.70 o -12 4 1 595.92 627.19 107.53 o -11 4 1 82.78 115.09 50.90 o -10 4 1 69.37 122.47 49.30 o -9 4 1 6238.13 6891.10 409.98 o -8 4 1 4476.60 4789.23 336.96 o -7 4 1 11611.20 11303.57 716.13 o -6 4 1 12617.04 12524.01 810.97 o -5 4 1 4087.63 3686.04 251.88 o -4 4 1 7711.97 7982.64 398.69 o -3 4 1 1507.49 1259.70 80.57 o -2 4 1 26.63 175.07 33.33 o -1 4 1 14439.13 13609.30 470.96 o 0 4 1 257.30 266.89 23.18 o 1 4 1 53125.47 49436.78 1259.65 o 2 4 1 69667.05 64711.60 2475.05 o 3 4 1 99425.98 99961.92 6201.90 o 4 4 1 33749.49 30597.11 1330.98 o 5 4 1 2182.58 1840.65 84.79 o 6 4 1 476.98 345.73 49.36 o 7 4 1 55.18 333.81 42.37 o 8 4 1 6889.57 6855.88 436.47 o 9 4 1 6982.02 7904.11 536.18 o 10 4 1 7582.68 8316.30 705.38 o 11 4 1 7972.33 8399.50 751.27 o 12 4 1 4654.42 4772.92 725.59 o -12 5 1 95.99 139.18 74.54 o -11 5 1 11957.05 13571.23 1516.99 o -10 5 1 0.08 13.51 40.78 o -9 5 1 7494.22 8676.43 581.36 o -8 5 1 206.77 276.46 36.28 o -7 5 1 965.98 1024.38 52.35 o -6 5 1 1949.05 1845.08 106.58 o -5 5 1 18519.76 17532.05 1059.95 o -4 5 1 3.36 84.42 33.39 o -3 5 1 95569.37 86976.71 3719.29 o -2 5 1 563.18 823.14 77.12 o -1 5 1 17677.47 17382.17 387.82 o 0 5 1 10575.30 9949.29 264.03 o 1 5 1 6081.44 6407.81 227.01 o 2 5 1 1126.65 1484.09 95.96 o 3 5 1 286.45 443.08 51.36 o 4 5 1 8.20 445.28 58.62 o 5 5 1 11266.55 10047.38 466.90 o 6 5 1 337.67 310.24 37.60 o 7 5 1 24961.98 24909.42 995.24 o 8 5 1 284.03 267.64 40.05 o 9 5 1 5470.80 5853.07 425.47 o 10 5 1 244.33 220.35 50.39 o 11 5 1 20.46 76.50 67.00 o 12 5 1 156.81 71.14 94.04 o -12 6 1 248.39 149.28 94.44 o -11 6 1 572.14 626.80 66.78 o -10 6 1 661.87 806.57 51.68 o -9 6 1 5408.84 5625.63 379.49 o -8 6 1 5629.53 6152.23 480.90 o -7 6 1 14318.62 14832.98 816.71 o -6 6 1 12424.94 13324.68 629.79 o -5 6 1 19713.79 18806.33 955.48 o -4 6 1 4382.99 4363.52 155.14 o -3 6 1 1686.76 1638.61 56.63 o -2 6 1 3040.67 2460.68 345.13 o -1 6 1 10674.18 9615.07 252.62 o 0 6 1 892.98 1046.37 66.79 o 1 6 1 25736.05 23790.03 584.66 o 2 6 1 19461.42 20094.63 589.31 o 3 6 1 36865.46 34992.05 1539.72 o 4 6 1 20019.23 19308.18 1055.92 o 5 6 1 11222.47 10341.94 609.89 o 6 6 1 2945.43 2925.94 251.39 o 7 6 1 388.69 490.91 54.37 o 8 6 1 2760.91 2612.76 152.54 o 9 6 1 3298.11 3531.51 265.35 o 10 6 1 5371.54 5644.59 382.40 o 11 6 1 5991.38 6637.21 451.91 o 12 6 1 2546.41 2418.16 506.33 o -12 7 1 6445.21 7330.45 1521.93 o -11 7 1 1457.28 1629.68 128.30 o -10 7 1 4719.47 5023.80 292.08 o -9 7 1 1387.38 1423.41 104.21 o -8 7 1 426.49 564.44 52.16 o -7 7 1 121.29 140.82 41.52 o -6 7 1 3699.01 3314.32 186.28 o -5 7 1 346.73 407.19 45.56 o -4 7 1 19994.58 18967.46 803.52 o -3 7 1 3294.57 2843.23 131.17 o -2 7 1 52463.57 50907.45 1291.03 o -1 7 1 11320.71 10366.11 241.84 o 0 7 1 36521.48 36807.20 850.62 o 1 7 1 4033.67 3866.66 162.11 o 2 7 1 934.86 859.93 41.01 o 3 7 1 9991.48 9536.60 193.20 o 4 7 1 14044.64 14937.23 745.33 o 5 7 1 3630.02 3131.93 211.22 o 6 7 1 23853.30 24542.27 1435.78 o 7 7 1 2938.34 2915.21 215.65 o 8 7 1 13047.31 14426.75 773.97 o 9 7 1 1422.23 1599.79 129.36 o 10 7 1 4601.55 4642.34 314.26 o 11 7 1 104.23 178.58 54.61 o 12 7 1 65.82 136.97 78.71 o -12 8 1 10.55 -19.09 95.50 o -11 8 1 81.06 65.56 49.58 o -10 8 1 4638.73 4435.65 247.04 o -9 8 1 2868.09 2860.61 196.36 o -8 8 1 10116.11 10168.62 414.31 o -7 8 1 3879.07 3763.87 200.02 o -6 8 1 17694.68 17013.86 528.04 o -5 8 1 2114.04 2097.59 157.16 o -4 8 1 25115.69 24914.11 896.70 o -3 8 1 1761.23 1756.29 80.57 o -2 8 1 1145.45 1199.26 60.23 o -1 8 1 6478.58 5880.68 174.62 o 0 8 1 25981.22 25041.26 509.51 o 1 8 1 15062.46 15420.81 451.47 o 2 8 1 58293.95 57609.51 1414.10 o 3 8 1 7184.60 6953.10 291.48 o 4 8 1 33606.36 32608.03 928.54 o 5 8 1 601.62 679.61 48.58 o 6 8 1 1491.92 1504.69 58.06 o 7 8 1 755.78 774.27 57.34 o 8 8 1 3032.45 3155.85 192.01 o 9 8 1 53.16 123.92 49.82 o 10 8 1 12629.13 14585.88 1074.59 o 11 8 1 314.71 315.00 61.63 o -11 9 1 5709.12 5691.75 318.39 o -10 9 1 4298.35 4422.92 260.02 o -9 9 1 5638.70 6103.28 339.90 o -8 9 1 2697.69 2416.68 145.73 o -7 9 1 16.27 40.96 50.71 o -6 9 1 2106.13 2006.51 122.96 o -5 9 1 10107.78 9989.74 312.97 o -4 9 1 9630.09 9632.97 269.07 o -3 9 1 13390.40 13834.69 502.65 o -2 9 1 3410.92 2939.42 93.68 o -1 9 1 15275.85 14486.25 359.98 o 0 9 1 353.10 353.34 42.31 o 1 9 1 213.82 122.56 23.34 o 2 9 1 24.22 56.93 37.31 o 3 9 1 6778.42 6122.09 152.31 o 4 9 1 7084.49 6530.51 182.06 o 5 9 1 14366.63 13645.36 562.58 o 6 9 1 17376.01 16556.29 638.02 o 7 9 1 8226.90 8760.58 512.33 o 8 9 1 9186.04 9768.62 670.53 o 9 9 1 4626.15 5004.08 379.32 o 10 9 1 96.80 73.92 51.10 o 11 9 1 134.74 148.05 69.27 o -11 10 1 70.53 241.00 111.26 o -10 10 1 101.02 81.48 66.75 o -9 10 1 5426.64 5505.43 231.33 o -8 10 1 199.11 173.18 64.61 o -7 10 1 19316.26 19881.72 669.20 o -6 10 1 169.43 216.65 49.01 o -5 10 1 9183.75 9069.57 181.09 o -4 10 1 235.82 277.08 44.46 o -3 10 1 436.80 335.49 40.21 o -2 10 1 357.31 351.61 48.36 o -1 10 1 14033.53 13846.60 382.23 o 0 10 1 2337.90 2555.86 93.45 o 1 10 1 15167.65 14478.94 427.71 o 2 10 1 3117.72 3094.55 195.92 o 3 10 1 10737.71 10629.75 311.91 o 4 10 1 35.39 48.89 28.69 o 5 10 1 2239.01 1992.28 67.03 o 6 10 1 729.81 587.64 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