# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' hs3 in P21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 404.39 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8235 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' _cell_length_a 7.5961 _cell_length_b 11.6988 _cell_length_c 11.8222 _cell_angle_alpha 90.000 _cell_angle_beta 90.063 _cell_angle_gamma 90.000 _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 1555.41 1046.97 81.46 o 4 0 0 14090.70 12488.09 192.65 o 6 0 0 675.48 630.49 63.95 o 8 0 0 1504.22 1315.86 72.55 o 2 1 0 28481.46 24990.01 308.34 o 3 1 0 3665.16 2895.94 61.12 o 4 1 0 1628.22 1308.35 45.49 o 5 1 0 18.00 78.11 40.13 o 6 1 0 4421.54 4343.70 70.46 o 7 1 0 238.84 185.66 53.91 o 8 1 0 586.38 618.40 56.08 o 9 1 0 2.46 25.03 52.26 o 1 2 0 11619.54 9226.88 384.58 o 2 2 0 427.79 339.64 60.16 o 3 2 0 2200.31 2276.14 92.79 o 4 2 0 1206.59 1015.79 46.21 o 5 2 0 3603.09 3371.37 75.32 o 6 2 0 221.79 239.22 42.33 o 7 2 0 2.25 29.52 40.63 o 8 2 0 299.33 269.80 46.52 o 9 2 0 314.90 299.47 100.82 o 1 3 0 22556.97 21388.67 552.91 o 2 3 0 5.08 35.79 63.17 o 3 3 0 14885.21 12930.09 451.46 o 4 3 0 37.21 -42.34 71.74 o 5 3 0 2013.58 1944.16 146.26 o 6 3 0 22.12 34.82 55.84 o 7 3 0 3081.41 2900.33 233.26 o 8 3 0 45.30 2.33 44.95 o 0 4 0 459.13 690.21 46.29 o 1 4 0 17506.80 17170.94 286.66 o 2 4 0 3.24 -13.24 42.72 o 3 4 0 6989.82 6555.46 91.55 o 4 4 0 2040.70 1903.53 93.84 o 5 4 0 6100.34 5573.45 340.43 o 6 4 0 0.25 7.12 41.10 o 7 4 0 161.98 160.09 62.50 o 8 4 0 30.82 57.12 63.55 o 1 5 0 3846.22 3798.63 68.49 o 2 5 0 4330.30 4373.69 113.92 o 3 5 0 3779.59 3393.03 66.96 o 4 5 0 371.39 360.96 80.50 o 5 5 0 154.83 181.58 44.50 o 6 5 0 1532.37 1501.44 52.17 o 7 5 0 965.56 918.35 47.64 o 8 5 0 166.01 120.13 45.22 o 0 6 0 27102.41 28522.82 1073.68 o 1 6 0 789.13 734.20 34.22 o 2 6 0 898.63 879.48 35.13 o 3 6 0 481.21 471.89 32.97 o 4 6 0 7858.51 7581.36 86.88 o 5 6 0 462.52 473.85 49.90 o 6 6 0 5.81 9.77 41.79 o 7 6 0 0.03 61.00 56.20 o 8 6 0 577.12 550.45 78.57 o 1 7 0 21.84 98.08 30.60 o 2 7 0 10207.70 10124.14 347.38 o 3 7 0 22.69 49.63 29.90 o 4 7 0 389.58 413.25 36.54 o 5 7 0 18.05 64.78 37.14 o 6 7 0 3373.81 3359.78 52.52 o 7 7 0 0.81 38.80 37.83 o 8 7 0 191.39 311.23 71.02 o 0 8 0 7301.47 7396.53 281.14 o 1 8 0 777.55 764.56 43.73 o 2 8 0 261.73 318.13 38.54 o 3 8 0 353.83 349.01 33.52 o 4 8 0 2016.85 2176.42 46.40 o 5 8 0 204.60 223.43 29.90 o 6 8 0 130.62 150.56 36.50 o 7 8 0 54.31 58.10 39.04 o 1 9 0 1576.16 1846.46 70.25 o 2 9 0 1085.58 1028.21 44.04 o 3 9 0 3494.39 3877.92 135.51 o 4 9 0 28.68 69.80 35.56 o 5 9 0 1438.56 1477.41 38.57 o 6 9 0 452.34 486.00 35.03 o 7 9 0 658.11 647.90 37.01 o 0 10 0 179.61 260.60 44.51 o 1 10 0 4665.98 4963.08 217.21 o 2 10 0 839.49 856.97 43.86 o 3 10 0 2667.47 2823.93 54.28 o 4 10 0 1.49 22.49 37.69 o 5 10 0 2046.65 2218.04 73.46 o 6 10 0 21.30 55.28 34.26 o 1 11 0 1680.26 1636.58 84.93 o 2 11 0 46.00 69.37 40.99 o 3 11 0 2613.35 2722.28 56.92 o 4 11 0 4.42 10.15 34.54 o 5 11 0 293.06 238.21 36.03 o 0 12 0 2112.35 2243.29 79.86 o 1 12 0 1130.72 1192.54 48.33 o 2 12 0 0.07 13.01 39.90 o 3 12 0 338.19 255.76 50.25 o 4 12 0 1046.24 1033.58 44.70 o 1 13 0 5.16 60.65 46.99 o 2 13 0 2970.20 2890.08 105.96 o 3 13 0 177.35 214.95 45.29 o 1 14 0 64.47 65.16 49.97 o -9 0 1 577.37 472.95 69.65 o -7 0 1 286.24 251.54 62.66 o -5 0 1 5138.36 4980.89 90.14 o -3 0 1 72.47 54.73 39.54 o 5 0 1 237.45 193.21 54.87 o 7 0 1 2203.36 2143.10 78.01 o 9 0 1 101.32 154.09 64.11 o -9 1 1 204.70 210.09 47.46 o -8 1 1 136.01 139.58 65.15 o -7 1 1 1318.05 1315.44 49.44 o -6 1 1 545.33 525.05 85.68 o -5 1 1 517.52 456.17 44.27 o -4 1 1 1758.50 1599.24 176.78 o -3 1 1 16077.75 14080.99 127.13 o -2 1 1 4924.21 3771.28 144.44 o -1 1 1 99.96 71.93 53.47 o 3 1 1 446.24 337.34 56.48 o 4 1 1 1028.59 936.50 63.23 o 5 1 1 9119.83 8832.10 120.31 o 6 1 1 667.97 611.60 42.37 o 7 1 1 580.98 580.77 53.02 o 8 1 1 158.78 201.71 64.23 o 9 1 1 305.13 252.10 47.55 o -9 2 1 153.58 173.01 46.62 o -8 2 1 35.10 80.04 44.46 o -7 2 1 15.17 44.79 43.49 o -6 2 1 2204.85 2125.59 146.05 o -5 2 1 829.87 784.52 46.76 o -4 2 1 2195.77 2020.61 87.83 o -3 2 1 227.24 217.59 38.62 o -2 2 1 7790.68 6639.75 138.28 o -1 2 1 12003.31 10312.03 160.26 o 0 2 1 9199.46 9068.88 106.01 o 1 2 1 70.69 52.57 56.95 o 2 2 1 8250.96 6970.06 158.91 o 3 2 1 9076.56 7641.29 154.17 o 4 2 1 3581.56 3314.03 91.42 o 5 2 1 466.67 415.83 58.00 o 6 2 1 456.10 518.52 40.35 o 7 2 1 827.56 830.77 45.11 o 8 2 1 589.53 590.69 46.34 o 9 2 1 9.93 0.03 46.26 o -8 3 1 1596.07 1599.11 106.05 o -7 3 1 1.92 8.87 43.03 o -6 3 1 828.19 911.43 130.27 o -5 3 1 9.88 1.43 41.59 o -4 3 1 8838.54 7911.49 106.90 o -3 3 1 754.51 841.02 64.37 o -2 3 1 3898.97 3754.33 64.66 o -1 3 1 501.40 486.57 40.28 o 0 3 1 32087.69 30213.22 434.38 o 1 3 1 849.43 834.11 117.41 o 2 3 1 11600.22 11388.11 197.23 o 3 3 1 307.61 276.28 73.67 o 4 3 1 3448.38 3455.03 91.67 o 5 3 1 956.47 1087.30 65.23 o 6 3 1 3646.01 3443.19 61.65 o 7 3 1 52.55 -11.89 41.24 o 8 3 1 243.49 242.02 45.86 o -8 4 1 10.67 49.88 44.69 o -7 4 1 53.44 100.48 42.95 o -6 4 1 2251.07 2239.03 145.05 o -5 4 1 547.23 532.81 96.08 o -4 4 1 2292.84 2258.79 83.66 o -3 4 1 907.37 856.78 38.09 o -2 4 1 16338.27 14384.81 509.47 o -1 4 1 1561.78 1406.04 35.91 o 0 4 1 5730.12 5522.97 100.28 o 1 4 1 1622.47 1727.25 43.59 o 2 4 1 9302.25 8573.58 806.76 o 3 4 1 1999.26 1783.35 96.25 o 4 4 1 8788.74 7888.09 137.38 o 5 4 1 5.78 64.43 73.27 o 6 4 1 918.84 932.38 46.65 o 7 4 1 31.32 56.91 42.95 o 8 4 1 743.94 701.11 67.93 o -8 5 1 356.72 361.96 46.71 o -7 5 1 913.81 959.40 48.54 o -6 5 1 159.49 194.29 45.68 o -5 5 1 477.83 541.54 47.21 o -4 5 1 2185.14 2150.85 38.19 o -3 5 1 2532.54 2329.48 39.98 o -2 5 1 2660.85 2496.67 42.45 o -1 5 1 956.92 1070.07 33.46 o 0 5 1 4833.10 4812.97 97.43 o 1 5 1 6853.86 7213.93 195.26 o 2 5 1 4515.37 4400.04 65.01 o 3 5 1 130.12 221.57 94.40 o 4 5 1 1380.98 1234.72 95.92 o 5 5 1 1487.61 1281.56 88.77 o 6 5 1 2189.18 2092.10 53.79 o 7 5 1 412.37 417.07 46.23 o 8 5 1 109.53 69.16 46.64 o -8 6 1 0.03 -18.90 35.69 o -7 6 1 223.94 248.52 36.32 o -6 6 1 87.57 124.69 34.87 o -5 6 1 3679.38 3805.78 52.36 o -4 6 1 171.61 194.02 32.04 o -3 6 1 1217.84 1242.61 36.34 o -2 6 1 678.16 695.19 33.79 o -1 6 1 20592.39 21970.63 588.80 o 0 6 1 782.41 719.81 30.05 o 1 6 1 54.40 134.32 33.83 o 2 6 1 1020.56 1001.70 38.87 o 3 6 1 11841.27 12187.13 122.70 o 4 6 1 1104.12 1125.70 105.16 o 5 6 1 32.13 1.12 86.93 o 6 6 1 59.63 57.84 66.36 o 7 6 1 1180.75 1073.71 75.72 o 8 6 1 168.77 167.85 66.36 o -7 7 1 1226.13 1263.19 73.52 o -6 7 1 40.94 -4.12 35.90 o -5 7 1 1761.96 1909.36 75.83 o -4 7 1 235.16 231.96 34.92 o -3 7 1 9694.15 9824.54 116.13 o -2 7 1 904.44 890.26 47.48 o -1 7 1 408.72 442.43 35.26 o 0 7 1 3.69 10.65 26.26 o 1 7 1 11495.88 12486.28 290.72 o 2 7 1 116.36 155.53 34.41 o 3 7 1 0.82 56.14 33.68 o 4 7 1 212.38 281.49 37.17 o 5 7 1 6189.33 6212.83 102.07 o 6 7 1 8.39 49.65 79.53 o 7 7 1 468.65 454.87 47.94 o -7 8 1 93.06 139.11 37.67 o -6 8 1 434.11 498.88 44.76 o -5 8 1 903.60 981.67 48.99 o -4 8 1 269.43 248.85 29.14 o -3 8 1 845.14 819.51 32.62 o -2 8 1 922.73 916.68 36.22 o -1 8 1 10248.48 10736.50 292.62 o 0 8 1 3187.88 3430.44 100.38 o 1 8 1 1.20 41.19 34.53 o 2 8 1 1684.85 1779.01 49.53 o 3 8 1 7211.90 7456.75 113.84 o 4 8 1 536.43 550.26 37.82 o 5 8 1 202.02 210.10 35.13 o 6 8 1 72.76 69.33 30.39 o 7 8 1 570.37 569.68 43.01 o -7 9 1 187.49 276.01 36.09 o -6 9 1 291.44 267.77 33.78 o -5 9 1 131.45 193.88 32.42 o -4 9 1 3190.62 3418.72 69.91 o -3 9 1 1650.61 1525.25 35.41 o -2 9 1 991.53 1088.32 48.31 o -1 9 1 69.99 64.50 32.11 o 0 9 1 3929.95 4349.12 110.03 o 1 9 1 2134.58 2170.79 64.71 o 2 9 1 4489.44 5080.94 70.34 o 3 9 1 83.21 59.61 35.62 o 4 9 1 1074.12 1109.02 48.48 o 5 9 1 1240.25 1256.74 43.40 o 6 9 1 1316.54 1268.27 84.15 o 7 9 1 124.31 112.99 34.63 o -6 10 1 1344.65 1435.58 65.11 o -5 10 1 0.02 25.34 33.95 o -4 10 1 484.53 454.84 31.35 o -3 10 1 318.22 343.65 33.09 o -2 10 1 4155.99 4430.98 268.04 o -1 10 1 0.76 54.44 31.33 o 0 10 1 4750.37 4993.65 126.24 o 1 10 1 106.92 149.96 38.83 o 2 10 1 3992.58 4106.88 63.13 o 3 10 1 43.83 39.60 39.97 o 4 10 1 2618.12 2795.08 53.55 o 5 10 1 16.81 -7.21 38.93 o 6 10 1 156.62 157.57 35.64 o -5 11 1 7.36 29.04 37.15 o -4 11 1 1807.35 1846.14 39.00 o -3 11 1 281.42 243.08 36.27 o -2 11 1 1416.47 1486.04 47.24 o -1 11 1 221.54 196.97 36.63 o 0 11 1 1683.87 1776.16 40.85 o 1 11 1 798.27 786.96 42.36 o 2 11 1 2439.03 2578.57 56.72 o 3 11 1 193.79 222.37 55.07 o 4 11 1 552.86 546.71 47.20 o 5 11 1 251.87 220.84 43.55 o -4 12 1 261.45 321.19 42.47 o -3 12 1 36.67 109.07 38.25 o -2 12 1 684.46 740.81 40.38 o -1 12 1 2837.66 2915.45 89.69 o 0 12 1 1317.80 1421.93 47.58 o 1 12 1 3.47 40.46 42.20 o 2 12 1 522.03 460.14 39.89 o 3 12 1 1842.35 1887.64 57.52 o 4 12 1 660.65 740.94 49.93 o -3 13 1 2516.40 2427.45 75.79 o -2 13 1 0.63 31.84 40.72 o -1 13 1 20.34 56.77 49.78 o 0 13 1 74.46 73.95 42.97 o 1 13 1 3261.19 3183.56 67.56 o 2 13 1 179.31 212.88 43.54 o 3 13 1 23.74 20.88 41.49 o -1 14 1 2367.96 2524.67 240.81 o 0 14 1 31.04 66.68 140.03 o 1 14 1 11.47 97.58 52.26 o -8 0 2 187.31 55.27 64.99 o -6 0 2 3251.82 2928.49 86.36 o -4 0 2 494.78 381.79 41.50 o -2 0 2 19493.44 17608.22 166.34 o 6 0 2 3878.10 3764.89 97.05 o 8 0 2 155.40 70.22 59.29 o -9 1 2 95.50 74.49 47.06 o -8 1 2 435.97 371.09 54.71 o -7 1 2 209.06 228.88 84.36 o -6 1 2 1205.04 1115.52 48.96 o -5 1 2 929.71 729.28 47.69 o -4 1 2 13424.47 12681.24 138.53 o -3 1 2 802.93 786.50 38.15 o -2 1 2 1111.98 828.01 50.87 o -1 1 2 3434.54 3182.07 57.77 o 0 1 2 3853.05 3646.29 63.14 o 1 1 2 66.29 32.62 73.43 o 5 1 2 1207.07 1113.17 62.10 o 6 1 2 322.49 290.84 39.85 o 7 1 2 241.25 196.00 40.20 o 8 1 2 906.88 907.04 46.80 o 9 1 2 84.54 35.88 45.13 o -8 2 2 37.39 35.10 46.40 o -7 2 2 912.69 823.79 96.81 o -6 2 2 1358.51 1217.74 65.52 o -5 2 2 454.02 525.58 41.07 o -4 2 2 959.58 889.18 41.67 o -3 2 2 4526.44 4450.55 58.92 o -2 2 2 10881.44 9423.38 86.80 o -1 2 2 8051.95 7820.15 183.56 o 0 2 2 7.84 12.83 35.95 o 1 2 2 9196.95 9903.29 149.59 o 4 2 2 127.34 117.62 55.19 o 5 2 2 1505.18 1441.35 65.96 o 6 2 2 572.26 615.63 58.65 o 7 2 2 1335.14 1331.82 45.71 o 8 2 2 0.94 64.62 43.02 o -8 3 2 20.17 67.63 44.04 o -7 3 2 297.66 245.71 44.80 o -6 3 2 95.85 190.37 67.52 o -5 3 2 5240.64 5110.18 52.65 o -4 3 2 1456.42 1613.73 85.84 o -3 3 2 4602.99 4741.93 156.35 o -2 3 2 751.62 674.09 36.47 o -1 3 2 12889.31 12351.09 290.77 o 0 3 2 544.46 467.03 38.82 o 1 3 2 28603.02 28268.66 178.05 o 2 3 2 352.02 308.02 55.43 o 3 3 2 4422.94 3995.46 111.11 o 4 3 2 347.30 391.17 63.55 o 5 3 2 5982.81 5477.46 116.57 o 6 3 2 3.21 -27.07 53.02 o 7 3 2 668.41 654.37 43.30 o 8 3 2 1.58 28.91 40.40 o -8 4 2 1.76 29.14 45.35 o -7 4 2 1183.66 1167.60 49.30 o -6 4 2 26.70 176.47 46.51 o -5 4 2 1208.00 1309.40 40.94 o -4 4 2 81.80 51.07 31.49 o -3 4 2 11891.45 11058.83 104.83 o -2 4 2 2594.03 2569.35 43.24 o -1 4 2 10723.42 10041.96 135.67 o 0 4 2 2333.77 2413.69 45.88 o 1 4 2 6765.43 6595.90 561.12 o 2 4 2 1011.82 939.27 49.86 o 3 4 2 11951.20 10661.85 181.00 o 4 4 2 433.23 376.06 69.09 o 5 4 2 1826.05 1767.68 84.44 o 6 4 2 414.24 376.46 72.55 o 7 4 2 1486.25 1383.51 48.02 o 8 4 2 16.35 64.53 40.41 o -8 5 2 366.07 302.08 46.09 o -7 5 2 161.95 119.11 34.77 o -6 5 2 773.68 848.11 37.62 o -5 5 2 3452.90 3666.89 44.54 o -4 5 2 1845.25 1780.03 49.05 o -3 5 2 1251.20 1124.34 35.86 o -2 5 2 459.60 459.71 34.08 o -1 5 2 5634.26 4971.29 94.64 o 0 5 2 6447.36 6830.58 176.04 o 1 5 2 4382.59 4279.65 62.71 o 2 5 2 822.77 863.75 111.67 o 3 5 2 2049.16 1946.23 54.55 o 4 5 2 2108.99 2053.28 101.63 o 5 5 2 1541.03 1474.29 87.33 o 6 5 2 253.63 250.57 74.31 o 7 5 2 98.96 182.02 44.39 o 8 5 2 575.67 474.96 49.72 o -8 6 2 196.71 245.88 35.41 o -7 6 2 322.79 375.24 38.06 o -6 6 2 1618.63 1686.10 42.12 o -5 6 2 65.13 102.77 31.03 o -4 6 2 13.87 30.98 32.49 o -3 6 2 1524.83 1480.89 46.24 o -2 6 2 13538.38 14297.64 135.09 o -1 6 2 1049.97 981.71 32.57 o 0 6 2 203.57 318.51 30.47 o 1 6 2 769.23 710.72 36.49 o 2 6 2 17887.37 18723.46 309.77 o 3 6 2 544.56 483.10 45.64 o 4 6 2 646.73 688.33 42.54 o 5 6 2 114.52 97.85 94.40 o 6 6 2 2605.04 2197.09 93.27 o 7 6 2 65.34 35.08 53.22 o 8 6 2 81.29 81.95 46.16 o -7 7 2 49.53 50.26 41.77 o -6 7 2 655.93 803.53 41.92 o -5 7 2 4.60 65.78 31.85 o -4 7 2 8127.03 8252.91 80.78 o -3 7 2 169.92 187.78 28.35 o -2 7 2 1.09 15.24 29.26 o -1 7 2 100.72 150.96 28.90 o 0 7 2 11348.94 11918.55 201.67 o 1 7 2 27.48 73.61 33.13 o 2 7 2 254.07 218.14 36.09 o 3 7 2 498.54 470.99 34.82 o 4 7 2 7106.44 6960.75 169.86 o 5 7 2 149.14 175.81 46.06 o 6 7 2 864.26 831.82 84.52 o 7 7 2 20.07 60.55 46.57 o -7 8 2 306.03 382.21 41.23 o -6 8 2 864.53 919.95 56.33 o -5 8 2 71.87 95.46 32.58 o -4 8 2 284.51 372.09 29.72 o -3 8 2 657.60 702.54 33.38 o -2 8 2 7669.92 7790.73 133.24 o -1 8 2 1324.68 1410.79 35.11 o 0 8 2 2.88 30.84 29.65 o 1 8 2 2816.02 3015.49 46.66 o 2 8 2 8070.10 8480.48 84.31 o 3 8 2 617.33 612.65 39.18 o 4 8 2 509.25 449.35 36.48 o 5 8 2 192.74 210.77 34.93 o 6 8 2 645.61 631.37 39.52 o 7 8 2 239.82 233.69 31.96 o -6 9 2 216.16 223.00 35.37 o -5 9 2 1757.63 1802.70 41.20 o -4 9 2 1566.74 1584.86 35.30 o -3 9 2 1346.72 1349.96 40.95 o -2 9 2 62.01 82.97 35.13 o -1 9 2 4973.20 5429.52 132.99 o 0 9 2 1962.14 1939.61 39.47 o 1 9 2 3145.73 3580.68 115.44 o 2 9 2 46.69 77.90 38.79 o 3 9 2 952.20 993.49 42.15 o 4 9 2 1126.32 1041.10 41.89 o 5 9 2 2148.92 2411.04 60.42 o 6 9 2 79.96 86.35 36.69 o -6 10 2 2.27 17.85 36.62 o -5 10 2 199.45 177.08 31.19 o -4 10 2 15.90 18.00 29.92 o -3 10 2 3247.14 3412.78 116.86 o -2 10 2 51.77 70.06 37.01 o -1 10 2 4030.05 4093.25 131.21 o 0 10 2 186.68 179.08 36.61 o 1 10 2 4775.53 5126.01 120.17 o 2 10 2 7.79 60.00 40.17 o 3 10 2 3224.01 3516.62 59.84 o 4 10 2 286.60 283.99 40.90 o 5 10 2 518.99 485.76 39.96 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