# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelxl _shelx_title ' MeHMTAF' _shelx_refln_list_code 4 _shelx_F_calc_maximum 123.87 _exptl_crystal_F_000 536.00 _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 2 0 0 5443.62 5079.55 87.37 o 3 0 0 1436.09 1364.24 45.66 o 4 0 0 640.82 600.20 40.89 o 5 0 0 1253.70 1207.51 53.50 o 6 0 0 0.05 26.34 36.13 o 7 0 0 43.96 -15.19 46.35 o 8 0 0 181.46 188.83 30.77 o 9 0 0 59.34 82.50 30.00 o 10 0 0 8.26 36.05 31.90 o 1 1 0 5714.77 5704.57 95.00 o 2 1 0 460.70 485.00 32.31 o 3 1 0 1366.68 1418.17 49.42 o 4 1 0 1.71 7.33 31.49 o 5 1 0 63.48 23.37 35.95 o 6 1 0 163.50 113.47 23.65 o 7 1 0 17.50 37.41 24.93 o 8 1 0 4.14 26.36 28.08 o 9 1 0 1.40 35.18 36.41 o 10 1 0 1.19 -14.91 57.93 o 0 2 0 7502.78 6604.20 116.73 o 1 2 0 585.12 661.25 38.59 o 2 2 0 2031.72 1932.17 56.65 o 3 2 0 597.69 600.27 39.69 o 4 2 0 108.29 112.81 20.78 o 5 2 0 12.60 -10.97 37.02 o 6 2 0 16.89 16.88 38.53 o 7 2 0 164.91 208.45 28.75 o 8 2 0 10.43 7.53 47.83 o 9 2 0 54.04 -32.21 59.54 o 10 2 0 73.17 53.93 60.23 o 1 3 0 878.62 869.01 45.02 o 2 3 0 1801.46 1610.50 57.88 o 3 3 0 95.85 113.30 21.29 o 4 3 0 24.40 11.43 39.30 o 5 3 0 24.83 -9.97 30.36 o 6 3 0 0.59 -16.01 46.09 o 7 3 0 10.98 -68.51 52.47 o 8 3 0 11.03 5.69 55.49 o 9 3 0 1.59 2.25 53.68 o 0 4 0 269.68 269.89 24.21 o 1 4 0 51.83 32.10 22.14 o 2 4 0 118.57 114.40 22.60 o 3 4 0 6.50 51.78 23.03 o 4 4 0 143.40 152.91 26.83 o 5 4 0 52.90 21.68 48.17 o 6 4 0 0.39 47.17 48.22 o 7 4 0 36.27 19.47 56.78 o 8 4 0 6.91 27.41 56.52 o 1 5 0 24.10 62.49 24.44 o 2 5 0 63.18 124.77 27.13 o 3 5 0 4.06 27.39 26.98 o 4 5 0 1.57 -34.02 49.83 o 5 5 0 0.68 -96.85 53.93 o 6 5 0 1.24 20.62 55.70 o 7 5 0 0.68 -26.67 58.83 o 0 6 0 173.24 154.39 30.77 o 1 6 0 15.43 -68.18 54.19 o 2 6 0 69.38 38.18 53.98 o 3 6 0 2.36 -47.12 54.80 o 4 6 0 0.13 49.04 53.62 o 5 6 0 4.28 16.68 58.83 o 1 7 0 18.88 77.76 30.18 o 2 7 0 0.08 -29.62 56.31 o 3 7 0 3.28 -52.83 58.29 o 4 7 0 0.42 1.36 61.13 o -10 1 1 63.18 30.28 56.29 o -9 1 1 104.27 8.17 61.67 o -8 1 1 169.52 132.41 29.75 o -7 1 1 745.10 756.87 58.70 o -6 1 1 70.70 73.33 23.29 o -5 1 1 812.52 711.34 44.79 o -4 1 1 653.15 641.11 41.04 o -3 1 1 884.25 729.20 40.17 o -2 1 1 751.24 623.07 34.20 o -1 1 1 202.89 210.30 17.70 o 0 1 1 1243.86 1190.40 32.54 o 1 1 1 139.70 108.79 13.91 o 2 1 1 229.59 275.40 21.60 o 3 1 1 1009.75 982.23 43.30 o 4 1 1 367.29 405.71 37.15 o 5 1 1 1656.50 1367.69 55.78 o 6 1 1 50.95 61.70 22.88 o 7 1 1 377.59 488.08 37.00 o 8 1 1 171.74 147.04 30.51 o 9 1 1 594.70 560.51 50.99 o 10 1 1 9.58 46.63 56.29 o -10 2 1 4.33 21.42 40.20 o -9 2 1 27.53 13.30 53.60 o -8 2 1 50.89 69.10 28.70 o -7 2 1 638.43 645.72 57.83 o -6 2 1 2.34 35.08 40.58 o -5 2 1 188.77 253.75 23.90 o -4 2 1 48.48 34.84 36.89 o -3 2 1 216.63 154.52 21.01 o -2 2 1 4410.74 4507.15 92.36 o -1 2 1 42.65 40.84 17.81 o 0 2 1 128.69 128.28 18.47 o 1 2 1 162.34 154.60 19.19 o 2 2 1 265.60 286.24 26.03 o 3 2 1 0.36 -14.71 32.05 o 4 2 1 0.04 3.02 33.69 o 5 2 1 118.51 75.38 22.03 o 6 2 1 0.03 26.90 40.43 o 7 2 1 83.32 28.54 49.96 o 8 2 1 548.07 479.67 46.30 o 9 2 1 8.34 13.68 52.14 o 10 2 1 95.85 193.10 34.33 o -9 3 1 4.26 -50.55 58.39 o -8 3 1 31.46 9.33 38.33 o -7 3 1 10.38 -93.23 53.04 o -6 3 1 1.49 -2.69 44.94 o -5 3 1 3.91 53.09 23.14 o -4 3 1 0.39 50.63 20.68 o -3 3 1 1368.68 1390.52 58.80 o -2 3 1 52.28 -9.07 34.49 o -1 3 1 866.57 796.94 47.32 o 0 3 1 1012.55 992.78 46.91 o 1 3 1 1443.17 1300.03 51.83 o 2 3 1 193.44 225.95 21.09 o 3 3 1 3.52 -20.09 34.10 o 4 3 1 27.62 43.04 21.60 o 5 3 1 37.05 53.68 23.47 o 6 3 1 121.64 76.48 27.36 o 7 3 1 11.47 -16.19 47.71 o 8 3 1 3.28 -2.61 52.22 o 9 3 1 28.30 21.80 57.21 o -8 4 1 6.00 -10.86 55.85 o -7 4 1 25.94 -10.58 55.01 o -6 4 1 13.85 9.81 49.12 o -5 4 1 164.50 208.68 28.64 o -4 4 1 31.92 87.34 24.65 o -3 4 1 67.09 74.20 24.67 o -2 4 1 453.42 452.75 33.56 o -1 4 1 79.46 71.10 22.42 o 0 4 1 8.41 15.86 35.95 o 1 4 1 51.94 76.04 21.11 o 2 4 1 97.16 109.48 22.50 o 3 4 1 452.63 494.20 48.76 o 4 4 1 2.12 32.03 42.22 o 5 4 1 4.32 34.41 45.63 o 6 4 1 53.27 -23.19 54.06 o 7 4 1 27.68 -20.55 54.57 o 8 4 1 36.68 9.89 40.94 o -7 5 1 5.53 39.30 54.85 o -6 5 1 18.85 -120.80 57.31 o -5 5 1 8.05 1.69 55.32 o -4 5 1 16.65 25.24 48.81 o -3 5 1 8.28 -40.38 47.58 o -2 5 1 1.32 -102.61 50.68 o -1 5 1 145.31 157.93 26.59 o 0 5 1 0.70 -21.96 41.43 o 1 5 1 9.25 -3.82 30.39 o 2 5 1 20.70 54.85 25.85 o 3 5 1 1.15 64.92 27.00 o 4 5 1 64.52 -39.17 55.01 o 5 5 1 44.11 -17.01 57.54 o 6 5 1 61.58 6.10 58.80 o 7 5 1 59.72 -15.37 61.85 o -5 6 1 1.63 41.63 56.11 o -4 6 1 3.27 14.89 39.05 o -3 6 1 0.41 31.51 29.98 o -2 6 1 80.22 69.54 30.13 o -1 6 1 34.90 7.40 52.04 o 0 6 1 0.18 -88.55 49.17 o 1 6 1 0.02 -21.75 49.40 o 2 6 1 52.88 24.11 35.18 o 3 6 1 0.96 37.79 50.86 o 4 6 1 6.54 52.98 55.49 o 5 6 1 6.58 -4.33 42.12 o -4 7 1 1.37 -150.80 68.33 o -3 7 1 0.22 0.03 59.11 o -2 7 1 13.30 33.49 33.46 o -1 7 1 8.40 -5.76 57.75 o 0 7 1 1.07 -60.95 56.62 o 1 7 1 0.07 -25.06 54.01 o 2 7 1 1.03 31.49 29.75 o 3 7 1 1.25 -34.95 57.44 o 4 7 1 0.12 -57.24 63.92 o -10 0 2 0.96 7.69 34.00 o -9 0 2 33.10 39.66 53.88 o -8 0 2 1.07 -22.06 48.12 o -7 0 2 317.98 388.44 33.31 o -6 0 2 615.51 645.47 49.04 o -5 0 2 8.04 -11.71 35.00 o -4 0 2 2487.76 2537.70 67.95 o -3 0 2 1536.53 1676.14 50.76 o -2 0 2 2658.40 3450.67 67.38 o -1 0 2 1871.16 1725.11 37.48 o 1 0 2 2254.69 1830.69 38.51 o 2 0 2 2231.76 2841.41 58.62 o 3 0 2 1157.18 1080.33 44.14 o 4 0 2 550.49 578.60 39.48 o 5 0 2 50.07 65.95 20.27 o 6 0 2 4.41 22.57 37.97 o 7 0 2 178.32 196.36 26.93 o 8 0 2 50.66 -3.28 49.27 o 9 0 2 7.55 22.62 53.32 o 10 0 2 73.20 -32.95 61.98 o -10 1 2 30.07 68.46 32.31 o -9 1 2 11.83 -4.38 53.75 o -8 1 2 11.89 46.37 27.62 o -7 1 2 2.16 -27.13 44.55 o -6 1 2 34.96 12.66 22.93 o -5 1 2 1434.37 1348.84 57.78 o -4 1 2 7.66 38.35 18.63 o -3 1 2 1236.68 1076.77 45.02 o -2 1 2 3519.97 4173.23 80.96 o -1 1 2 3576.90 3605.99 67.90 o 0 1 2 1270.15 1277.30 35.87 o 1 1 2 3336.64 3468.79 66.28 o 2 1 2 2309.53 2589.30 60.31 o 3 1 2 168.11 183.60 19.60 o 4 1 2 57.42 55.83 19.40 o 5 1 2 23.07 43.07 19.86 o 6 1 2 105.86 64.77 23.39 o 7 1 2 520.13 533.32 38.00 o 8 1 2 0.03 21.11 49.55 o 9 1 2 1.17 -29.54 54.09 o 10 1 2 9.06 -85.86 58.57 o -10 2 2 24.40 18.09 60.26 o -9 2 2 5.26 -117.34 57.95 o -8 2 2 11.41 41.86 50.35 o -7 2 2 2.39 -38.05 46.30 o -6 2 2 489.96 615.29 51.16 o -5 2 2 45.38 94.44 20.83 o -4 2 2 730.78 669.29 44.48 o -3 2 2 81.61 85.16 19.42 o -2 2 2 70.25 84.32 18.52 o -1 2 2 476.29 519.59 36.51 o 0 2 2 352.25 404.09 34.05 o 1 2 2 75.16 116.19 18.60 o 2 2 2 300.19 288.00 25.31 o 3 2 2 237.91 211.06 20.29 o 4 2 2 82.05 64.00 20.98 o 5 2 2 12.55 -3.74 37.51 o 6 2 2 189.82 208.04 26.08 o 7 2 2 32.86 -35.54 45.78 o 8 2 2 324.33 243.45 35.84 o 9 2 2 49.83 34.10 56.83 o 10 2 2 10.50 -58.98 63.18 o -9 3 2 0.00 -7.25 56.62 o -8 3 2 5.44 47.73 53.47 o -7 3 2 164.90 168.51 30.21 o -6 3 2 34.73 -32.38 44.61 o -5 3 2 490.81 514.60 37.64 o -4 3 2 7.00 9.74 38.59 o -3 3 2 352.06 362.10 29.18 o -2 3 2 2235.39 2202.94 67.38 o -1 3 2 440.42 372.25 28.57 o 0 3 2 494.84 458.26 39.20 o 1 3 2 2280.73 2008.37 64.36 o 2 3 2 106.72 101.69 20.39 o 3 3 2 228.68 215.70 22.60 o 4 3 2 11.16 49.63 21.39 o 5 3 2 1.19 -10.40 41.86 o 6 3 2 66.73 78.09 27.06 o 7 3 2 5.26 -42.84 51.65 o 8 3 2 71.60 -23.65 53.78 o 9 3 2 0.00 -46.71 56.47 o -8 4 2 1.82 -85.50 60.82 o -7 4 2 55.46 31.85 55.03 o -6 4 2 17.70 67.18 27.44 o -5 4 2 12.50 7.17 33.56 o -4 4 2 1.66 4.10 45.58 o -3 4 2 33.41 12.73 24.34 o -2 4 2 437.56 534.22 45.94 o -1 4 2 79.73 49.06 23.26 o 0 4 2 123.20 164.10 22.37 o 1 4 2 41.01 39.40 21.96 o 2 4 2 5.05 -14.76 37.59 o 3 4 2 17.03 24.29 41.25 o 4 4 2 10.21 33.95 41.45 o 5 4 2 17.17 -17.63 48.40 o 6 4 2 6.54 55.06 28.36 o 7 4 2 6.27 28.18 30.31 o 8 4 2 0.01 0.41 39.84 o -7 5 2 0.50 -119.16 62.51 o -6 5 2 12.34 -51.42 56.24 o -5 5 2 0.45 -46.19 52.32 o -4 5 2 5.28 14.32 35.38 o -3 5 2 34.64 31.72 35.89 o -2 5 2 99.04 97.28 26.93 o -1 5 2 12.94 -7.94 47.86 o 0 5 2 4.15 9.58 29.87 o 1 5 2 146.58 185.32 27.29 o 2 5 2 173.08 152.34 27.90 o 3 5 2 10.65 -6.41 49.19 o 4 5 2 5.85 14.53 49.91 o 5 5 2 14.07 33.77 50.47 o 6 5 2 26.61 43.22 32.15 o 7 5 2 1.80 30.26 57.52 o -5 6 2 2.40 -71.28 60.98 o -4 6 2 10.29 -16.04 56.42 o -3 6 2 3.22 13.68 56.06 o -2 6 2 85.87 108.61 32.10 o -1 6 2 11.14 8.89 51.50 o 0 6 2 102.64 160.59 30.54 o 1 6 2 0.09 2.08 34.82 o 2 6 2 7.53 -24.93 52.50 o 3 6 2 8.59 22.83 35.92 o 4 6 2 1.02 -39.20 54.91 o -4 7 2 0.01 -16.94 63.72 o -3 7 2 2.84 31.44 60.06 o -2 7 2 2.17 49.45 59.65 o -1 7 2 8.67 -50.73 62.54 o 0 7 2 33.90 75.25 32.23 o 1 7 2 13.04 -54.83 54.85 o 2 7 2 9.56 52.29 53.65 o 3 7 2 0.02 12.17 55.57 o 4 7 2 1.20 -13.96 65.10 o -10 1 3 4.58 37.74 58.24 o -9 1 3 4.15 30.21 37.79 o -8 1 3 13.76 -39.53 50.14 o -7 1 3 93.93 77.96 26.49 o -6 1 3 198.71 224.93 24.88 o -5 1 3 9.71 -21.60 37.12 o -4 1 3 55.66 56.39 19.55 o -3 1 3 298.69 270.40 25.49 o -2 1 3 734.64 698.07 37.46 o -1 1 3 963.18 938.88 36.61 o 0 1 3 95.64 178.04 15.71 o 1 1 3 1136.42 1420.99 42.35 o 2 1 3 582.46 764.91 39.48 o 3 1 3 3765.60 3710.68 82.01 o 4 1 3 1172.29 1222.71 50.35 o 5 1 3 255.25 236.02 22.47 o 6 1 3 194.94 243.83 25.29 o 7 1 3 500.40 682.54 55.44 o 8 1 3 307.00 287.67 33.97 o 9 1 3 182.61 187.03 34.56 o 10 1 3 8.63 -29.85 56.52 o -10 2 3 2.34 -104.17 62.49 o -9 2 3 110.16 131.05 33.64 o -8 2 3 0.03 -10.30 50.42 o -7 2 3 5.80 -77.50 48.37 o -6 2 3 81.30 108.22 24.44 o -5 2 3 3.13 33.49 21.27 o -4 2 3 36.14 28.26 19.86 o -3 2 3 8.09 -13.84 32.92 o -2 2 3 378.98 420.13 36.23 o -1 2 3 1400.65 1291.09 46.91 o 0 2 3 864.77 816.23 41.48 o 1 2 3 1546.06 1823.36 55.55 o 2 2 3 596.00 561.43 39.23 o 3 2 3 2518.25 2498.40 70.64 o 4 2 3 58.62 23.49 35.64 o 5 2 3 11.03 24.13 36.77 o 6 2 3 765.86 768.19 59.70 o 7 2 3 64.92 98.10 26.75 o 8 2 3 493.21 411.24 39.76 o 9 2 3 6.70 0.13 53.47 o 10 2 3 28.96 23.44 57.98 o -9 3 3 15.21 22.01 59.29 o -8 3 3 1.43 -56.70 56.14 o -7 3 3 70.30 42.94 50.83 o -6 3 3 13.49 5.07 43.04 o -5 3 3 668.30 716.72 53.96 o -4 3 3 73.35 79.60 23.60 o -3 3 3 4.07 -2.43 36.25 o -2 3 3 219.16 233.64 22.62 o -1 3 3 153.53 155.70 20.42 o 0 3 3 1216.00 1243.38 51.55 o 1 3 3 219.26 183.42 21.39 o 2 3 3 143.78 135.00 20.75 o 3 3 3 303.16 277.09 23.83 o 4 3 3 1.36 -22.78 37.41 o 5 3 3 118.95 141.66 24.37 o 6 3 3 6.56 32.62 44.35 o 7 3 3 0.04 -43.45 50.19 o 8 3 3 16.22 29.52 52.55 o 9 3 3 6.83 46.50 52.19 o -8 4 3 4.87 -11.50 55.55 o -7 4 3 5.37 19.40 37.69 o -6 4 3 177.64 134.95 33.69 o -5 4 3 111.97 114.37 28.62 o -4 4 3 49.01 62.39 25.36 o -3 4 3 14.95 24.67 29.62 o -2 4 3 214.00 250.52 24.31 o -1 4 3 6.41 20.73 38.10 o 0 4 3 1.98 -42.92 38.97 o 1 4 3 124.65 102.05 23.88 o 2 4 3 494.07 443.14 34.23 o 3 4 3 203.34 265.07 27.24 o 4 4 3 22.15 -24.11 45.02 o 5 4 3 7.02 8.66 46.71 o 6 4 3 924.17 708.52 57.19 o 7 4 3 5.64 8.20 54.80 o 8 4 3 31.78 48.22 60.39 o -7 5 3 1.38 -21.44 57.98 o -6 5 3 0.16 -34.90 59.77 o -5 5 3 0.08 23.39 49.86 o -4 5 3 0.29 18.47 50.50 o -3 5 3 122.14 125.00 29.05 o -2 5 3 0.17 41.20 44.22 o -1 5 3 15.32 -3.66 44.81 o 0 5 3 4.93 32.95 42.48 o 1 5 3 0.01 -16.35 43.04 o 2 5 3 2.54 -34.13 44.17 o 3 5 3 55.56 62.90 27.64 o 4 5 3 4.97 8.07 35.56 o 5 5 3 231.67 216.21 35.41 o 6 5 3 16.34 57.08 31.51 o 7 5 3 130.20 127.00 35.97 o -4 6 3 13.33 39.66 39.69 o -3 6 3 48.22 66.00 31.90 o -2 6 3 2.41 -1.97 38.64 o -1 6 3 144.15 23.96 57.88 o 0 6 3 15.22 -111.86 50.37 o 1 6 3 5.16 -5.56 50.50 o 2 6 3 0.09 -63.67 51.27 o 3 6 3 5.10 13.78 52.73 o 4 6 3 0.55 24.78 31.59 o -4 7 3 0.27 18.06 62.21 o -3 7 3 0.28 -96.77 64.49 o -2 7 3 5.27 15.27 61.39 o -1 7 3 4.63 50.06 56.39 o 0 7 3 0.00 13.12 54.78 o 1 7 3 1.65 -102.71 58.39 o 2 7 3 4.73 79.89 30.44 o 3 7 3 2.37 -16.42 56.70 o 4 7 3 0.09 -47.99 63.95 o -10 0 4 9.54 -52.32 61.98 o -9 0 4 0.81 4.79 51.22 o -8 0 4 65.22 121.19 27.95 o -7 0 4 383.27 357.80 29.77 o -6 0 4 1511.09 1484.24 64.82 o -5 0 4 680.08 661.28 46.94 o -4 0 4 15343.03 13484.41 225.08 o -3 0 4 9819.12 10437.37 174.76 o -2 0 4 1083.49 1143.31 42.10 o -1 0 4 5368.65 6830.22 113.76 o 0 0 4 1223.04 1251.25 37.28 o 1 0 4 3972.88 5118.24 90.11 o 2 0 4 11.07 7.43 30.28 o 3 0 4 1750.57 1608.40 52.68 o 4 0 4 920.39 973.90 47.09 o 5 0 4 17.74 -17.06 35.05 o 6 0 4 29.50 27.11 39.58 o 7 0 4 33.41 75.86 25.98 o 8 0 4 4.80 -5.02 48.55 o 9 0 4 42.34 13.25 56.70 o 10 0 4 5.16 -27.47 56.34 o -10 1 4 7.55 19.52 57.75 o -9 1 4 0.16 -17.81 53.14 o -8 1 4 0.33 25.75 49.68 o -7 1 4 0.06 -27.11 46.48 o -6 1 4 0.63 24.60 41.43 o -5 1 4 1460.21 1483.71 59.88 o -4 1 4 1.10 20.06 33.59 o -3 1 4 9.18 25.93 31.95 o -2 1 4 949.57 1244.10 44.94 o -1 1 4 997.83 1116.79 41.12 o 0 1 4 2376.36 2492.09 57.26 o 1 1 4 324.73 434.35 34.54 o 2 1 4 456.34 599.66 38.30 o 3 1 4 1472.03 1519.91 52.47 o 4 1 4 202.50 197.43 21.01 o 5 1 4 0.12 -41.43 36.79 o 6 1 4 3.54 56.57 22.42 o 7 1 4 91.86 100.51 26.62 o 8 1 4 15.52 17.22 34.49 o 9 1 4 2.12 -11.25 52.96 o 10 1 4 5.51 12.78 56.21 o -9 2 4 2.87 37.51 30.87 o -8 2 4 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