# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 270.78 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8255 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5552 _cell_length_b 12.0275 _cell_length_c 12.4612 _cell_angle_alpha 105.686 _cell_angle_beta 96.748 _cell_angle_gamma 92.949 _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 12634.83 12966.37 174.70 o 2 0 0 1298.88 1344.94 25.78 o 3 0 0 18426.55 18574.21 147.16 o 4 0 0 8227.80 8513.30 88.19 o 5 0 0 80.46 74.64 11.89 o 6 0 0 6344.31 6247.62 82.99 o 7 0 0 787.61 682.76 52.27 o 8 0 0 1626.10 1532.78 63.92 o 9 0 0 71.78 63.91 25.25 o 10 0 0 855.64 802.67 83.57 o 11 0 0 1258.87 1237.35 101.79 o 12 0 0 1183.10 1074.34 103.17 o -12 1 0 1624.78 1669.97 122.43 o -11 1 0 766.38 773.71 65.34 o -10 1 0 1017.21 1043.62 62.95 o -9 1 0 39.64 52.41 34.73 o -8 1 0 1283.58 1195.07 59.15 o -7 1 0 4919.89 4911.71 105.97 o -6 1 0 2562.62 2631.10 48.83 o -5 1 0 4317.52 4539.90 60.81 o -4 1 0 12681.08 12432.20 111.99 o -3 1 0 13331.02 13618.82 137.81 o -2 1 0 901.87 878.32 22.70 o -1 1 0 8642.88 9095.44 120.36 o 0 1 0 73324.37 68779.79 806.10 o 1 1 0 4.85 10.32 6.88 o 2 1 0 14992.16 14577.23 144.66 o 3 1 0 19165.63 18877.52 152.24 o 4 1 0 1782.36 1744.54 36.35 o 5 1 0 170.42 161.66 15.12 o 6 1 0 6772.65 6822.21 171.67 o 7 1 0 108.33 76.82 15.75 o 8 1 0 2718.82 2874.43 89.41 o 9 1 0 272.06 305.38 55.02 o 10 1 0 1.64 29.58 33.01 o 11 1 0 2546.62 2835.10 152.00 o 12 1 0 811.65 583.94 83.91 o -12 2 0 566.06 674.99 60.71 o -11 2 0 112.42 93.55 44.36 o -10 2 0 1792.47 1880.54 81.64 o -9 2 0 2.85 -1.54 18.84 o -8 2 0 144.80 111.26 25.85 o -7 2 0 3768.31 3758.01 92.54 o -6 2 0 2092.69 2061.42 40.92 o -5 2 0 140.93 155.70 16.85 o -4 2 0 12778.38 13154.07 156.13 o -3 2 0 20003.30 20217.04 196.32 o -2 2 0 7847.10 7908.65 92.20 o -1 2 0 23639.77 23937.26 217.68 o 0 2 0 22811.04 24603.22 312.26 o 1 2 0 633.30 665.79 36.45 o 2 2 0 223.11 200.84 17.98 o 3 2 0 13895.66 13944.66 159.02 o 4 2 0 43.00 48.60 13.67 o 5 2 0 311.32 298.83 26.34 o 6 2 0 2078.21 1966.25 64.48 o 7 2 0 74.22 127.48 25.35 o 8 2 0 2446.09 2171.38 113.49 o 9 2 0 54.63 52.27 37.83 o 10 2 0 104.12 34.39 41.96 o 11 2 0 3076.67 3499.52 174.70 o 12 2 0 769.96 780.65 99.73 o -12 3 0 929.11 959.48 105.23 o -11 3 0 27.51 31.89 26.11 o -10 3 0 3199.08 3128.16 105.06 o -9 3 0 1.31 -0.66 18.83 o -8 3 0 44.43 34.97 20.31 o -7 3 0 6952.46 7108.87 133.48 o -6 3 0 1024.87 1051.58 35.56 o -5 3 0 353.33 361.76 33.36 o -4 3 0 12843.46 12631.91 168.85 o -3 3 0 23680.63 23749.78 234.68 o -2 3 0 4417.57 4479.78 70.73 o -1 3 0 15092.26 14834.05 156.91 o 0 3 0 10063.75 10213.11 171.26 o 1 3 0 400.41 459.80 25.53 o 2 3 0 5.47 21.62 11.73 o 3 3 0 18750.88 18511.45 208.40 o 4 3 0 5650.49 5685.18 149.25 o 5 3 0 1741.76 1881.55 41.45 o 6 3 0 391.84 375.23 23.18 o 7 3 0 150.57 184.08 27.26 o 8 3 0 3379.02 3389.47 147.19 o 9 3 0 219.62 174.70 50.90 o 10 3 0 2.48 -4.81 33.70 o 11 3 0 3324.10 3851.67 189.14 o 12 3 0 425.39 285.44 74.28 o -12 4 0 1114.83 1063.34 116.24 o -11 4 0 8.93 -26.14 39.89 o -10 4 0 3452.81 3475.22 110.19 o -9 4 0 92.55 94.86 27.51 o -8 4 0 60.22 67.47 41.61 o -7 4 0 8471.16 8425.53 237.98 o -6 4 0 2338.04 2546.23 121.05 o -5 4 0 445.06 406.96 32.33 o -4 4 0 31822.93 31714.48 480.77 o -3 4 0 13122.54 13039.94 157.48 o -2 4 0 3099.15 3223.09 65.24 o -1 4 0 19397.02 19307.56 204.46 o 0 4 0 6495.30 6214.94 119.68 o 1 4 0 3909.56 3661.70 73.88 o 2 4 0 2533.75 2460.89 62.72 o 3 4 0 18207.44 18131.39 214.95 o 4 4 0 193.27 175.08 23.55 o 5 4 0 227.74 244.25 27.71 o 6 4 0 300.30 260.39 51.24 o 7 4 0 1527.40 1513.84 65.42 o 8 4 0 4702.48 4414.97 176.08 o 9 4 0 669.50 575.00 77.03 o 10 4 0 205.74 72.22 44.02 o 11 4 0 4740.22 4188.69 201.52 o -12 5 0 947.89 913.40 110.05 o -11 5 0 242.90 196.02 66.03 o -10 5 0 2481.68 2242.91 145.13 o -9 5 0 194.66 170.57 57.09 o -8 5 0 237.47 226.54 34.05 o -7 5 0 10444.94 9710.33 268.24 o -6 5 0 1316.26 1293.06 92.85 o -5 5 0 3164.41 3149.17 108.33 o -4 5 0 31233.76 31106.33 463.92 o -3 5 0 340.23 371.85 34.05 o -2 5 0 0.02 19.68 30.26 o -1 5 0 21261.08 20556.12 226.14 o 0 5 0 1478.89 1433.83 44.28 o 1 5 0 2408.91 2455.91 65.35 o 2 5 0 13524.50 14810.35 274.77 o 3 5 0 8397.42 8558.72 141.49 o 4 5 0 1169.68 1293.70 55.44 o 5 5 0 849.80 835.87 48.39 o 6 5 0 439.03 418.23 39.39 o 7 5 0 845.36 770.74 52.00 o 8 5 0 5516.77 5577.71 136.40 o 9 5 0 82.75 39.89 37.83 o 10 5 0 688.77 647.22 88.04 o 11 5 0 3786.17 4000.23 202.90 o -11 6 0 1440.16 1349.46 131.37 o -10 6 0 904.11 884.51 106.61 o -9 6 0 549.89 471.14 82.54 o -8 6 0 2783.35 2725.74 151.32 o -7 6 0 9624.95 9885.72 283.37 o -6 6 0 909.69 1046.83 91.48 o -5 6 0 1989.93 2064.72 64.00 o -4 6 0 13490.91 13452.06 308.13 o -3 6 0 2822.53 3017.83 76.65 o -2 6 0 1173.17 1286.01 79.10 o -1 6 0 17131.35 17113.46 382.42 o 0 6 0 815.24 772.71 36.80 o 1 6 0 3857.61 3815.53 63.09 o 2 6 0 968.25 887.25 45.96 o 3 6 0 2468.71 2369.99 87.69 o 4 6 0 2415.19 2364.79 79.52 o 5 6 0 397.14 451.60 40.36 o 6 6 0 449.81 452.10 68.44 o 7 6 0 3563.04 3623.03 109.61 o 8 6 0 3842.31 3645.43 113.97 o 9 6 0 18.56 -14.44 36.45 o 10 6 0 1956.63 1858.43 137.56 o -11 7 0 1714.99 1633.52 146.50 o -10 7 0 2621.86 2909.39 177.45 o -9 7 0 3.47 4.81 38.52 o -8 7 0 2574.73 2703.05 156.82 o -7 7 0 7973.04 8392.51 268.24 o -6 7 0 832.65 782.03 83.91 o -5 7 0 4121.33 4122.06 97.67 o -4 7 0 6535.28 6414.86 123.77 o -3 7 0 74.07 106.79 22.47 o -2 7 0 7.92 15.46 14.50 o -1 7 0 13351.71 13579.59 188.12 o 0 7 0 42.97 48.59 16.51 o 1 7 0 3336.63 3207.35 103.51 o 2 7 0 582.17 588.26 42.31 o 3 7 0 90.93 94.12 29.92 o 4 7 0 3883.51 3739.63 188.80 o 5 7 0 651.89 615.01 49.60 o 6 7 0 0.25 -22.25 18.61 o 7 7 0 7701.13 7600.75 170.05 o 8 7 0 4378.22 4502.12 202.56 o 9 7 0 48.90 88.04 51.58 o 10 7 0 1808.86 1743.57 144.44 o -11 8 0 2300.05 2091.59 162.32 o -10 8 0 755.21 1009.00 119.68 o -9 8 0 595.61 574.31 92.16 o -8 8 0 5226.76 5366.20 229.04 o -7 8 0 9600.09 9960.69 305.38 o -6 8 0 826.93 885.20 96.29 o -5 8 0 5274.68 5107.28 116.94 o -4 8 0 12638.49 12719.45 197.78 o -3 8 0 13.90 25.10 19.00 o -2 8 0 179.32 179.68 27.72 o -1 8 0 8877.68 8889.19 152.43 o 0 8 0 4.01 12.48 29.92 o 1 8 0 2420.82 2327.51 116.24 o 2 8 0 431.98 440.88 41.41 o 3 8 0 49.52 72.84 25.76 o 4 8 0 4418.33 4420.07 122.03 o 5 8 0 234.78 164.74 65.34 o 6 8 0 95.36 61.30 27.89 o 7 8 0 7009.45 7306.96 174.80 o 8 8 0 2244.82 2288.84 101.14 o 9 8 0 19.46 -0.69 41.96 o -10 9 0 492.83 421.62 91.48 o -9 9 0 1.09 -2.75 47.46 o -8 9 0 2356.28 2249.79 154.75 o -7 9 0 3371.21 3405.29 182.95 o -6 9 0 27.25 -10.32 36.45 o -5 9 0 4824.22 4781.04 119.96 o -4 9 0 7347.21 7340.78 151.03 o -3 9 0 162.50 198.46 32.61 o -2 9 0 706.15 790.66 93.20 o -1 9 0 8820.67 9110.10 281.31 o 0 9 0 128.98 133.43 40.58 o 1 9 0 5226.15 5291.92 188.46 o 2 9 0 61.30 36.45 32.33 o 3 9 0 1883.17 1916.78 131.71 o 4 9 0 4104.82 3957.20 120.61 o 5 9 0 64.61 49.58 27.48 o 6 9 0 198.80 177.55 41.61 o 7 9 0 6678.74 6315.25 168.46 o 8 9 0 630.26 639.74 63.51 o -9 10 0 93.11 81.85 57.09 o -8 10 0 4669.02 4681.15 229.04 o -7 10 0 1683.20 1699.55 134.81 o -6 10 0 517.77 413.37 77.03 o -5 10 0 1984.16 2016.96 83.45 o -4 10 0 2663.15 2800.42 96.94 o -3 10 0 12.95 4.86 30.95 o -2 10 0 1235.29 1444.19 68.55 o -1 10 0 942.95 1020.00 89.41 o 0 10 0 513.09 489.02 68.78 o 1 10 0 48.39 59.84 37.83 o 2 10 0 2668.84 2599.19 142.37 o 3 10 0 1331.44 1354.43 73.90 o 4 10 0 5742.36 5263.70 145.88 o 5 10 0 24.00 -17.73 23.59 o 6 10 0 314.99 406.03 53.44 o 7 10 0 4184.80 4571.14 150.02 o 8 10 0 104.35 95.22 39.66 o -8 11 0 2251.56 2622.57 179.52 o -7 11 0 183.15 250.36 71.53 o -6 11 0 0.14 -9.63 40.58 o -5 11 0 1249.68 1330.20 118.99 o -4 11 0 983.85 1025.69 66.17 o -3 11 0 1948.32 1891.44 116.24 o -2 11 0 127.22 157.51 48.15 o -1 11 0 909.07 897.58 89.41 o 0 11 0 3295.41 3465.13 163.70 o 1 11 0 840.21 830.17 91.48 o 2 11 0 27.08 79.10 43.33 o 3 11 0 2503.52 2588.87 151.32 o 4 11 0 3768.58 3937.89 131.50 o 5 11 0 92.37 78.29 93.88 o 6 11 0 998.81 1009.85 77.08 o -7 12 0 139.71 112.80 62.59 o -6 12 0 6.47 22.70 46.77 o -5 12 0 1324.76 1383.16 125.18 o -4 12 0 809.40 795.09 85.29 o -3 12 0 572.41 674.04 82.54 o -2 12 0 61.16 88.04 46.08 o -1 12 0 25.13 33.01 34.39 o 0 12 0 2219.72 2201.64 140.31 o 1 12 0 460.63 506.22 79.10 o 2 12 0 0.15 -1.38 38.52 o 3 12 0 3206.02 3680.41 191.21 o 4 12 0 3538.54 3229.21 183.64 o 5 12 0 5.83 6.19 35.77 o -4 13 0 8.96 -0.69 37.14 o -3 13 0 1535.88 1371.47 115.55 o -2 13 0 388.76 264.11 63.97 o -1 13 0 11.35 15.13 38.52 o 0 13 0 2931.56 3032.50 172.64 o 1 13 0 685.06 822.61 101.11 o 2 13 0 116.24 221.47 66.03 o 3 13 0 2974.17 3106.78 181.58 o -1 14 0 233.23 264.11 68.78 o -1 -14 1 368.12 560.56 94.92 o 0 -14 1 2002.95 2139.74 152.00 o 1 -14 1 245.11 395.48 79.78 o 2 -14 1 41.17 37.83 44.71 o 3 -14 1 2752.15 2924.52 169.89 o -4 -13 1 119.52 130.68 59.15 o -3 -13 1 432.12 418.18 83.22 o -2 -13 1 397.95 459.45 82.54 o -1 -13 1 156.90 91.48 49.52 o 0 -13 1 1535.76 1625.95 127.24 o 1 -13 1 4.99 10.32 37.83 o 2 -13 1 63.87 70.84 44.02 o 3 -13 1 4580.19 4341.38 192.58 o 6 -13 1 1595.88 1375.60 134.12 o -6 -12 1 2.01 29.53 32.90 o -5 -12 1 2129.46 1942.34 143.06 o -4 -12 1 18.42 45.39 41.27 o -3 -12 1 1039.70 1092.91 110.74 o -2 -12 1 366.68 469.08 79.10 o -1 -12 1 185.54 207.71 57.09 o 0 -12 1 2729.73 2930.71 157.51 o 1 -12 1 193.62 246.23 59.84 o 2 -12 1 289.26 355.59 63.97 o 3 -12 1 4306.78 4292.55 178.83 o 4 -12 1 2191.04 2182.31 94.87 o 5 -12 1 195.77 88.04 56.40 o 6 -12 1 3412.22 3401.85 191.21 o 7 -12 1 2194.12 2159.00 160.26 o -7 -11 1 89.27 134.95 41.31 o -6 -11 1 4.77 -26.68 26.73 o -5 -11 1 849.40 857.55 69.53 o -4 -11 1 865.94 1013.81 102.48 o -3 -11 1 3472.24 3761.57 180.20 o -2 -11 1 60.73 38.52 41.96 o -1 -11 1 292.74 356.28 64.65 o 0 -11 1 2163.28 2010.43 123.80 o 1 -11 1 68.24 43.33 35.77 o 2 -11 1 193.72 187.08 50.21 o 3 -11 1 9176.52 9327.01 250.01 o 4 -11 1 1088.27 1154.73 68.51 o 5 -11 1 22.74 61.90 48.15 o 6 -11 1 4615.71 4862.04 219.41 o 7 -11 1 1352.26 1462.26 135.50 o 8 -11 1 59.97 103.17 59.84 o -8 -10 1 2359.15 2381.14 119.33 o -7 -10 1 711.98 661.87 64.93 o -6 -10 1 0.73 -10.25 38.86 o -5 -10 1 343.08 362.61 49.83 o -4 -10 1 3909.97 3617.13 126.90 o -3 -10 1 4497.99 4210.70 182.27 o -2 -10 1 26.22 15.13 31.64 o -1 -10 1 4995.53 5034.68 189.83 o 0 -10 1 12244.43 12168.52 303.32 o 1 -10 1 3299.16 3760.19 155.44 o 2 -10 1 1319.20 1293.86 88.73 o 3 -10 1 7726.24 7691.68 158.50 o 4 -10 1 1021.64 1047.14 61.75 o 5 -10 1 366.44 305.38 66.72 o 6 -10 1 6915.96 6817.45 250.36 o 7 -10 1 773.29 786.15 101.79 o 8 -10 1 202.99 357.65 82.54 o 9 -10 1 693.29 843.93 114.17 o -9 -9 1 1126.43 1189.89 123.12 o -8 -9 1 976.36 1000.29 90.79 o -7 -9 1 1852.60 1670.75 115.21 o -6 -9 1 96.55 73.87 31.34 o -5 -9 1 875.52 831.99 62.95 o -4 -9 1 2550.70 2504.31 95.81 o -3 -9 1 2547.15 2558.35 93.85 o -2 -9 1 7.80 26.14 32.33 o -1 -9 1 7020.89 7106.33 217.34 o 0 -9 1 9670.73 9664.25 251.05 o 1 -9 1 450.16 516.49 41.58 o 2 -9 1 5999.39 6336.48 187.42 o 3 -9 1 12132.71 12251.09 198.55 o 4 -9 1 195.58 202.21 38.17 o 5 -9 1 570.71 451.20 71.53 o 6 -9 1 8906.39 9077.56 283.37 o 7 -9 1 977.24 877.63 101.79 o 8 -9 1 1025.62 1038.57 113.49 o 9 -9 1 554.99 458.76 86.66 o 10 -9 1 15.84 24.76 55.02 o -10 -8 1 31.43 10.32 46.08 o -9 -8 1 2260.13 2786.96 171.26 o -8 -8 1 207.17 248.92 44.62 o -7 -8 1 2452.31 2240.58 96.82 o -6 -8 1 116.62 135.74 32.32 o -5 -8 1 270.02 253.74 39.46 o -4 -8 1 4741.12 4853.87 126.93 o -3 -8 1 543.53 559.92 144.09 o -2 -8 1 0.75 -11.69 19.95 o -1 -8 1 7451.44 7546.52 211.15 o 0 -8 1 4136.04 4196.69 96.45 o 1 -8 1 18.49 26.18 17.26 o 2 -8 1 5824.02 5829.28 121.28 o 3 -8 1 11320.83 11612.16 182.62 o 4 -8 1 1.89 -18.05 14.48 o 5 -8 1 864.47 880.99 50.00 o 6 -8 1 8816.13 8498.43 266.18 o 7 -8 1 80.39 107.30 50.21 o 8 -8 1 537.16 488.34 83.22 o 9 -8 1 914.94 762.77 101.11 o 10 -8 1 27.91 61.21 50.90 o 11 -8 1 1051.82 1108.73 130.68 o -10 -7 1 73.39 102.48 57.09 o -9 -7 1 1500.19 1471.89 125.18 o -8 -7 1 57.43 68.52 27.56 o -7 -7 1 2838.23 2825.15 102.45 o -6 -7 1 374.88 378.32 43.48 o -5 -7 1 156.32 142.75 31.85 o -4 -7 1 5125.39 4898.08 122.06 o -3 -7 1 923.31 871.12 52.28 o -2 -7 1 414.92 448.61 47.46 o -1 -7 1 7636.15 7584.66 120.20 o 0 -7 1 7754.42 7999.15 130.64 o 1 -7 1 324.72 364.06 31.30 o 2 -7 1 5498.01 5399.17 108.78 o 3 -7 1 10159.72 10178.15 167.13 o 4 -7 1 350.48 367.64 32.30 o 5 -7 1 14.94 12.69 31.64 o 6 -7 1 7395.04 7271.40 235.23 o 7 -7 1 31.20 107.30 49.52 o 8 -7 1 29.50 48.15 41.27 o 9 -7 1 1106.74 1137.62 112.11 o 10 -7 1 360.57 288.19 76.35 o 11 -7 1 1124.83 1086.03 123.12 o -11 -6 1 14.41 -48.15 41.27 o -10 -6 1 189.35 147.19 58.46 o -9 -6 1 1106.72 873.50 98.36 o -8 -6 1 133.25 117.61 32.09 o -7 -6 1 3588.84 3486.60 108.13 o -6 -6 1 418.81 356.96 47.46 o -5 -6 1 13.25 30.93 20.27 o -4 -6 1 13221.74 13506.67 330.49 o -3 -6 1 1882.12 1897.45 69.27 o -2 -6 1 2525.98 2635.19 142.37 o -1 -6 1 17366.76 17343.14 199.17 o 0 -6 1 16159.88 16636.47 320.86 o 1 -6 1 0.32 29.61 53.30 o 2 -6 1 9102.94 8891.17 136.43 o 3 -6 1 8150.46 8164.17 130.52 o 4 -6 1 516.40 536.67 33.07 o 5 -6 1 2057.34 2084.75 60.71 o 6 -6 1 4836.22 5009.92 185.71 o 7 -6 1 1494.94 1495.27 110.05 o 8 -6 1 256.36 290.25 66.72 o 9 -6 1 1753.12 1949.22 133.43 o 10 -6 1 57.43 20.63 41.27 o 11 -6 1 2706.93 2936.90 177.45 o -11 -5 1 274.65 438.82 83.22 o -10 -5 1 156.08 136.87 58.46 o -9 -5 1 1285.65 1264.86 107.30 o -8 -5 1 1989.49 1983.70 111.42 o -7 -5 1 1815.65 1860.69 76.13 o -6 -5 1 868.32 954.85 110.39 o -5 -5 1 2500.61 2434.85 78.03 o -4 -5 1 21629.25 21702.85 265.05 o -3 -5 1 659.01 575.67 49.18 o -2 -5 1 88.48 98.34 20.67 o -1 -5 1 22741.26 23007.86 237.75 o 0 -5 1 25200.54 26202.60 267.53 o 1 -5 1 175.32 180.66 20.14 o 2 -5 1 31591.41 32576.64 324.46 o 3 -5 1 9204.75 9267.97 131.36 o 4 -5 1 1495.22 1399.23 45.51 o 5 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