# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' hsy410 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 296.81 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.6620 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 9.7939 _cell_length_b 9.7333 _cell_length_c 19.4436 _cell_angle_alpha 90.000 _cell_angle_beta 91.635 _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 4 0 0 15563.79 15865.84 91.96 o 6 0 0 12378.91 12610.33 172.73 o 8 0 0 45.00 48.94 324.56 o 10 0 0 65.66 166.87 192.90 o 12 0 0 86.95 62.72 145.09 o 3 1 0 696.75 652.98 26.71 o 4 1 0 1926.10 1595.82 33.67 o 5 1 0 437.66 405.94 39.82 o 6 1 0 697.17 713.48 92.92 o 7 1 0 381.68 430.11 88.19 o 8 1 0 1349.23 1729.38 94.08 o 9 1 0 124.04 29.87 66.42 o 10 1 0 50.77 37.59 81.68 o 11 1 0 26.34 -44.51 74.79 o 12 1 0 29.74 -44.21 72.62 o 14 1 0 0.50 -25.89 1840.75 o 2 2 0 6004.14 6535.39 38.22 o 3 2 0 18867.03 20548.06 117.89 o 4 2 0 5373.00 4955.81 42.07 o 5 2 0 978.91 792.02 43.24 o 6 2 0 1221.22 1260.47 58.62 o 7 2 0 1.68 -21.78 23.74 o 8 2 0 356.77 232.96 108.72 o 9 2 0 606.16 582.06 107.58 o 10 2 0 16.64 -11.79 52.60 o 11 2 0 19.65 3.71 34.74 o 12 2 0 28.06 89.39 84.83 o 13 2 0 1.56 115.65 112.24 o 1 3 0 10.82 17.34 14.92 o 2 3 0 35704.41 35604.46 98.93 o 3 3 0 4223.36 3775.26 59.11 o 4 3 0 4365.91 4306.19 57.36 o 5 3 0 3.90 53.51 20.44 o 6 3 0 828.54 874.95 51.22 o 7 3 0 374.85 436.56 58.22 o 8 3 0 577.86 715.70 76.25 o 9 3 0 442.87 792.40 81.32 o 10 3 0 352.00 369.04 123.21 o 11 3 0 93.72 72.42 167.13 o 13 3 0 5.63 184.01 128.55 o 0 4 0 278.98 467.03 51.09 o 1 4 0 959.85 600.09 32.79 o 2 4 0 4.07 -0.67 11.80 o 3 4 0 168.77 254.68 35.09 o 4 4 0 1696.81 1905.30 49.18 o 5 4 0 17.07 17.55 19.75 o 6 4 0 2.92 -8.64 41.38 o 7 4 0 1182.73 1274.26 69.30 o 8 4 0 33.17 -6.27 23.75 o 9 4 0 216.92 112.57 59.95 o 10 4 0 4.82 -52.41 77.57 o 11 4 0 74.20 -8.69 200.34 o 13 4 0 0.16 62.32 630.99 o 1 5 0 3760.52 4189.54 55.38 o 2 5 0 1369.88 1495.80 27.62 o 3 5 0 5602.24 5188.39 49.36 o 4 5 0 369.13 306.78 47.76 o 5 5 0 1930.55 2099.65 63.17 o 6 5 0 524.66 585.70 58.74 o 7 5 0 1680.60 1827.20 103.39 o 8 5 0 13.64 -21.90 111.87 o 9 5 0 11.11 -33.99 38.70 o 10 5 0 5.27 25.81 537.48 o 11 5 0 110.43 -9.57 41.29 o 12 5 0 7.62 -57.10 147.95 o 13 5 0 7.87 7.59 563.97 o 0 6 0 245.47 216.60 61.16 o 1 6 0 1344.33 1356.23 50.63 o 2 6 0 1339.51 1459.43 34.19 o 3 6 0 279.19 287.05 31.72 o 4 6 0 682.83 567.36 46.73 o 5 6 0 2300.32 2502.65 53.73 o 6 6 0 2.55 -2.12 30.07 o 7 6 0 64.78 117.58 70.32 o 8 6 0 174.97 352.28 76.06 o 9 6 0 308.91 469.12 86.46 o 10 6 0 2.98 18.80 80.32 o 11 6 0 21.65 321.85 165.26 o 1 7 0 6.40 3.54 29.35 o 2 7 0 6800.85 6769.36 60.66 o 3 7 0 172.02 142.01 26.40 o 4 7 0 1219.09 1258.05 59.00 o 5 7 0 17.72 -7.41 17.08 o 6 7 0 45.20 100.59 51.23 o 7 7 0 50.57 154.32 73.06 o 8 7 0 643.99 737.01 88.13 o 9 7 0 15.68 68.22 159.78 o 10 7 0 17.32 -36.65 84.41 o 12 7 0 15.95 -27.95 161.47 o 0 8 0 1939.12 1821.81 101.76 o 1 8 0 370.51 355.48 87.54 o 2 8 0 59.51 35.47 48.49 o 3 8 0 2121.71 2030.56 49.23 o 4 8 0 60.17 75.67 47.15 o 5 8 0 1287.78 1663.06 69.31 o 6 8 0 213.63 321.78 125.50 o 7 8 0 292.07 344.70 110.96 o 8 8 0 0.67 -65.28 697.57 o 9 8 0 178.60 321.13 132.37 o 10 8 0 47.39 12.84 63.30 o 11 8 0 0.32 -25.11 90.81 o 1 9 0 71.04 18.49 87.44 o 2 9 0 24.84 10.20 49.71 o 3 9 0 11.85 -11.92 37.29 o 4 9 0 0.56 12.29 37.49 o 5 9 0 26.63 -24.43 54.64 o 6 9 0 257.64 139.84 234.02 o 7 9 0 93.59 88.72 91.91 o 8 9 0 24.56 380.14 223.60 o 9 9 0 34.54 9.39 35.75 o 11 9 0 0.04 11.57 49.69 o 0 10 0 1738.25 2221.69 180.96 o 1 10 0 770.28 822.64 99.48 o 2 10 0 123.62 50.38 51.70 o 3 10 0 58.57 24.60 55.04 o 4 10 0 529.11 537.51 125.60 o 5 10 0 64.05 224.54 178.26 o 6 10 0 126.49 29.98 119.04 o 7 10 0 209.84 422.24 173.18 o 8 10 0 1.55 -5.82 112.63 o 9 10 0 0.26 -12.43 46.22 o 10 10 0 23.58 148.34 355.76 o 1 11 0 139.51 205.75 197.75 o 2 11 0 285.11 341.69 153.52 o 3 11 0 64.64 2.66 31.91 o 4 11 0 3.99 -1.39 69.64 o 5 11 0 262.53 316.50 186.96 o 6 11 0 0.29 156.54 167.03 o 7 11 0 33.87 122.03 129.94 o 8 11 0 5.27 118.87 127.16 o 1 12 0 2.43 91.82 129.13 o 3 12 0 8.71 -18.03 68.65 o 4 12 0 44.60 -39.97 92.90 o 5 12 0 0.54 -1.57 2.93 o 6 12 0 12.20 -34.21 350.01 o 7 12 0 0.17 11.16 21.12 o 8 12 0 36.11 27.82 578.93 o 2 13 0 28.41 -16.13 50.93 o 3 13 0 27.25 -58.69 1092.57 o 4 13 0 17.06 23.25 48.34 o 1 14 0 4.27 126.96 315.52 o 3 14 0 6.87 51.05 130.36 o -13 0 1 0.23 96.47 535.19 o -11 0 1 199.04 146.75 156.47 o -9 0 1 549.56 551.71 156.01 o -7 0 1 4357.73 4579.52 154.16 o -5 0 1 12395.53 12415.82 151.35 o -3 0 1 11621.65 12474.73 110.61 o 3 0 1 88096.21 99929.29 541.69 o 5 0 1 148.92 355.93 50.92 o 7 0 1 3259.73 3659.66 151.26 o 9 0 1 825.50 1456.77 171.26 o 11 0 1 7.10 -56.98 239.82 o 13 0 1 39.18 -1.54 4.50 o -13 1 1 0.62 -38.08 51.09 o -11 1 1 0.09 -2.51 44.64 o -10 1 1 34.52 129.52 91.27 o -9 1 1 602.39 656.31 103.63 o -8 1 1 552.04 626.01 100.41 o -7 1 1 57.99 -46.58 61.16 o -6 1 1 140.12 135.61 74.78 o -5 1 1 176.08 268.91 35.78 o -4 1 1 787.26 746.68 38.02 o -3 1 1 36.67 38.73 21.72 o 2 1 1 17180.64 18973.61 54.79 o 3 1 1 1918.83 1340.84 23.88 o 4 1 1 1779.78 1860.52 32.81 o 5 1 1 5193.27 5184.83 52.68 o 6 1 1 102.16 12.90 38.74 o 7 1 1 676.58 830.02 101.09 o 8 1 1 121.78 84.34 107.74 o 9 1 1 15.55 23.99 98.33 o 10 1 1 48.58 24.16 35.38 o 11 1 1 267.13 576.91 135.04 o 12 1 1 55.87 68.96 1526.56 o -14 2 1 9.42 299.69 190.88 o -13 2 1 0.89 75.80 272.48 o -12 2 1 3.63 126.55 146.70 o -11 2 1 48.16 -2.29 44.54 o -10 2 1 96.63 0.81 61.72 o -9 2 1 54.05 17.76 34.13 o -8 2 1 756.22 842.96 88.80 o -7 2 1 336.12 329.68 68.47 o -6 2 1 4456.33 4697.33 62.01 o -5 2 1 660.27 586.07 44.44 o -4 2 1 3112.28 2999.72 43.49 o -3 2 1 1619.53 2323.33 24.32 o -2 2 1 42075.18 45822.50 137.17 o -1 2 1 2420.76 2332.54 90.31 o 1 2 1 1174.45 1475.60 23.41 o 2 2 1 83273.31 103026.92 734.84 o 3 2 1 11779.15 11425.21 84.14 o 4 2 1 9322.17 9227.89 139.49 o 5 2 1 151.96 102.21 27.35 o 6 2 1 213.51 243.14 43.79 o 7 2 1 637.70 484.73 61.48 o 8 2 1 331.98 405.63 73.40 o 9 2 1 742.85 1053.87 104.95 o 10 2 1 3.33 -13.45 83.79 o 11 2 1 14.18 4.99 28.28 o 12 2 1 24.50 15.92 79.73 o 13 2 1 21.29 21.32 87.70 o -13 3 1 9.85 218.79 148.23 o -12 3 1 26.49 179.65 113.15 o -11 3 1 33.19 44.99 99.72 o -10 3 1 1.01 2.17 41.61 o -9 3 1 659.22 1029.86 100.71 o -8 3 1 976.91 998.30 76.06 o -7 3 1 3210.86 3408.29 73.05 o -6 3 1 1915.54 2525.37 60.57 o -5 3 1 22.48 -11.04 21.41 o -4 3 1 9002.96 8770.31 60.39 o -3 3 1 2342.15 2287.41 49.76 o -2 3 1 3766.81 4023.72 87.31 o -1 3 1 3585.26 4041.35 25.88 o 0 3 1 12900.37 11760.07 53.78 o 1 3 1 6675.42 6050.24 59.66 o 2 3 1 11373.47 10720.59 82.33 o 3 3 1 6991.17 7196.71 88.83 o 4 3 1 5548.88 5438.15 44.73 o 5 3 1 17768.56 17356.29 82.60 o 6 3 1 8.03 42.66 39.74 o 7 3 1 217.76 285.81 45.96 o 8 3 1 575.03 793.31 74.77 o 9 3 1 651.88 914.75 89.76 o 10 3 1 3.49 -3.20 14.41 o 11 3 1 214.91 266.50 154.05 o 12 3 1 4.58 186.18 125.16 o 13 3 1 0.01 120.20 252.57 o -13 4 1 0.15 -66.76 1514.54 o -12 4 1 30.02 4.68 16.46 o -11 4 1 20.61 -48.79 52.65 o -10 4 1 6.63 -16.93 68.75 o -8 4 1 180.59 161.95 117.87 o -7 4 1 198.76 161.69 24.60 o -6 4 1 5239.44 5231.12 49.30 o -5 4 1 42.97 56.04 54.08 o -4 4 1 1216.39 1019.43 22.20 o -3 4 1 386.53 450.33 21.04 o -2 4 1 1523.65 1025.43 25.17 o -1 4 1 3730.01 3630.86 43.96 o 0 4 1 3426.42 3130.17 31.48 o 1 4 1 81.89 178.77 26.86 o 2 4 1 4695.74 4322.52 57.84 o 3 4 1 455.48 362.83 24.17 o 4 4 1 571.96 584.20 40.89 o 5 4 1 2730.48 2845.24 55.31 o 6 4 1 5.59 -20.94 20.94 o 7 4 1 25.65 -40.27 40.27 o 8 4 1 3.02 7.87 44.23 o 9 4 1 32.81 19.54 69.15 o 10 4 1 8.83 -6.47 14.12 o 11 4 1 21.26 18.19 135.37 o 12 4 1 1.20 -46.30 170.87 o 13 4 1 1.90 -26.33 280.16 o -12 5 1 32.14 50.24 101.52 o -10 5 1 131.51 134.01 106.66 o -9 5 1 10.59 35.94 276.38 o -8 5 1 65.00 45.61 119.82 o -7 5 1 285.38 437.35 28.05 o -6 5 1 2085.46 2546.39 77.68 o -5 5 1 256.48 369.06 61.91 o -4 5 1 11997.16 11201.27 81.30 o -3 5 1 1060.18 1242.02 51.04 o -2 5 1 2205.18 2223.64 26.95 o -1 5 1 1209.76 991.86 34.21 o 0 5 1 37486.70 37005.84 126.51 o 1 5 1 117.65 167.68 35.39 o 2 5 1 4525.39 4102.74 57.94 o 3 5 1 1070.12 963.31 51.60 o 4 5 1 1020.70 715.10 32.27 o 5 5 1 615.12 711.50 52.44 o 6 5 1 1300.38 1259.80 48.04 o 7 5 1 52.12 129.43 48.09 o 8 5 1 517.34 559.46 90.81 o 9 5 1 240.16 251.09 78.99 o 10 5 1 5.11 -11.43 29.28 o 11 5 1 15.06 -42.97 129.71 o 12 5 1 10.67 -7.54 207.95 o 13 5 1 0.82 93.13 153.04 o -11 6 1 16.13 97.66 109.71 o -10 6 1 2.38 -57.88 250.23 o -9 6 1 326.15 283.50 92.92 o -8 6 1 166.42 254.48 80.21 o -7 6 1 62.21 38.40 47.95 o -6 6 1 262.24 386.72 58.31 o -5 6 1 5510.07 5625.99 76.06 o -4 6 1 144.98 190.64 50.84 o -3 6 1 120.09 142.20 22.14 o -2 6 1 2927.75 2594.45 33.90 o -1 6 1 990.04 1035.80 57.74 o 0 6 1 1421.79 1554.53 50.93 o 1 6 1 7743.96 7980.96 116.83 o 2 6 1 844.73 680.10 28.43 o 3 6 1 846.24 1063.04 28.13 o 4 6 1 17.93 3.54 13.05 o 5 6 1 215.74 215.36 42.57 o 6 6 1 1256.08 1344.45 40.84 o 7 6 1 1154.11 1378.67 70.56 o 8 6 1 141.49 180.42 71.14 o 9 6 1 29.61 66.72 95.06 o 10 6 1 0.28 -33.64 68.34 o 11 6 1 1.88 10.14 97.38 o 12 6 1 68.19 -0.10 41.67 o -12 7 1 0.79 29.57 361.59 o -11 7 1 0.80 66.55 49.64 o -10 7 1 55.15 46.01 84.56 o -9 7 1 205.29 160.72 84.69 o -8 7 1 518.21 575.84 88.49 o -7 7 1 13.31 80.46 75.47 o -6 7 1 14.26 116.83 76.76 o -5 7 1 4.45 16.32 28.98 o -4 7 1 731.86 952.14 61.63 o -3 7 1 0.04 -17.24 17.24 o -2 7 1 299.22 350.17 54.65 o -1 7 1 1.25 105.89 38.76 o 0 7 1 110.46 236.41 64.55 o 1 7 1 364.65 422.62 67.08 o 2 7 1 364.52 318.57 34.29 o 3 7 1 24.26 60.80 30.49 o 4 7 1 28.14 29.27 34.66 o 5 7 1 1749.46 1868.58 58.40 o 6 7 1 16.54 28.23 81.48 o 7 7 1 293.03 354.14 92.04 o 8 7 1 9.16 70.92 99.62 o 9 7 1 18.99 -57.92 71.40 o 10 7 1 27.11 43.01 44.70 o 11 7 1 88.10 81.17 84.86 o -11 8 1 9.87 110.00 222.62 o -10 8 1 17.47 24.89 101.55 o -9 8 1 16.67 72.66 178.03 o -8 8 1 202.46 272.06 130.28 o -7 8 1 612.02 923.71 115.77 o -6 8 1 929.70 950.10 129.69 o -5 8 1 76.21 24.87 73.37 o -4 8 1 3.31 129.95 136.73 o -3 8 1 784.93 805.83 60.01 o -2 8 1 5080.65 5621.23 62.56 o -1 8 1 51.58 67.32 59.88 o 0 8 1 1077.41 1122.55 81.53 o 1 8 1 1072.19 947.31 82.01 o 2 8 1 57.25 -16.86 35.21 o 3 8 1 2072.72 2533.97 49.79 o 4 8 1 1064.28 1227.59 65.42 o 5 8 1 504.30 524.74 136.28 o 6 8 1 40.70 77.94 162.55 o 7 8 1 134.41 135.31 123.87 o 8 8 1 41.40 17.82 51.58 o 9 8 1 461.05 611.03 150.15 o 10 8 1 59.28 19.54 104.50 o 11 8 1 1.02 -3.13 6.87 o -11 9 1 0.31 159.65 321.92 o -10 9 1 5.87 115.82 234.02 o -9 9 1 27.80 -31.90 61.98 o -8 9 1 38.03 -27.03 77.26 o -7 9 1 66.87 222.08 162.97 o -6 9 1 207.92 18.26 78.03 o -5 9 1 28.05 -51.74 77.91 o -4 9 1 26.47 53.45 46.34 o -3 9 1 512.52 789.99 55.26 o -2 9 1 111.06 76.65 75.42 o -1 9 1 272.69 289.33 92.75 o 0 9 1 31.77 -54.12 103.64 o 1 9 1 231.42 202.24 121.75 o 2 9 1 68.83 -0.21 39.35 o 3 9 1 212.64 338.08 93.74 o 4 9 1 232.24 316.83 93.17 o 5 9 1 4.66 152.89 128.38 o 6 9 1 95.87 12.60 1023.81 o 7 9 1 85.12 152.65 135.88 o 8 9 1 0.66 50.97 148.92 o 10 9 1 21.79 133.01 180.87 o 11 9 1 1.27 -67.39 1854.75 o -10 10 1 34.71 -0.52 81.18 o -8 10 1 8.36 -60.93 126.24 o -7 10 1 133.86 387.07 221.55 o -6 10 1 2.17 -10.47 25.75 o -5 10 1 285.89 333.24 143.45 o -4 10 1 320.81 363.60 139.36 o -3 10 1 59.26 -13.05 33.59 o -2 10 1 1.99 68.63 138.41 o -1 10 1 1.72 -29.76 61.73 o 0 10 1 3.23 18.16 75.66 o 1 10 1 53.96 -15.05 22.29 o 2 10 1 363.72 361.25 102.88 o 3 10 1 449.93 570.38 97.35 o 4 10 1 2.60 -50.62 179.79 o 5 10 1 5.71 -3.86 19.83 o 6 10 1 0.35 4.60 15.36 o 7 10 1 273.06 555.35 160.46 o 8 10 1 2.22 32.73 273.30 o 9 10 1 26.24 68.98 175.72 o -9 11 1 21.04 39.20 172.29 o -8 11 1 0.68 12.89 23.56 o -7 11 1 22.63 232.57 137.05 o -5 11 1 164.74 235.64 210.54 o -4 11 1 2.22 -34.06 233.79 o -3 11 1 22.76 4.32 20.34 o -2 11 1 9.95 32.16 820.59 o -1 11 1 0.38 8.51 107.07 o 0 11 1 17.72 32.33 75.75 o 1 11 1 130.87 341.79 149.93 o 2 11 1 54.24 -0.94 18.07 o 3 11 1 38.86 122.47 353.58 o 4 11 1 10.29 -23.31 135.42 o 5 11 1 124.73 231.65 198.75 o 6 11 1 37.32 -54.22 60.08 o 7 11 1 54.27 120.95 183.87 o 8 11 1 16.45 71.38 136.17 o 9 11 1 0.13 48.60 224.53 o -8 12 1 28.77 116.23 650.86 o -7 12 1 10.80 117.64 140.54 o -6 12 1 74.22 177.70 250.09 o -4 12 1 14.77 39.45 140.12 o -3 12 1 0.01 -2.93 22.78 o -2 12 1 37.05 -64.34 164.03 o -1 12 1 19.50 24.06 130.06 o 0 12 1 23.41 -31.39 51.37 o 1 12 1 9.51 50.32 1312.23 o 2 12 1 165.77 153.50 152.96 o 3 12 1 4.60 0.15 1.83 o 4 12 1 3.15 -31.04 67.46 o 5 12 1 0.47 -10.58 14.68 o 6 12 1 0.88 -35.23 264.74 o 7 12 1 0.15 263.99 353.45 o -4 13 1 16.20 -10.91 21.97 o -3 13 1 59.73 -48.81 82.22 o -1 13 1 80.89 218.16 368.17 o 0 13 1 65.07 190.42 142.97 o 1 13 1 21.14 -38.38 1452.89 o -3 14 1 0.28 -51.45 584.85 o -1 14 1 0.19 90.32 240.42 o 0 14 1 3.26 128.77 186.26 o 1 14 1 8.66 135.99 981.46 o -14 0 2 52.08 74.46 436.99 o -12 0 2 5.39 -47.27 90.21 o -10 0 2 516.10 842.31 200.18 o -8 0 2 1816.87 1845.26 150.07 o -6 0 2 559.37 411.25 111.82 o -4 0 2 42226.75 44244.68 229.46 o 2 0 2 33196.93 37980.63 192.93 o 4 0 2 775.27 531.43 26.43 o 6 0 2 800.84 1116.66 57.15 o 8 0 2 215.43 363.43 116.76 o 10 0 2 238.13 169.31 209.03 o -13 1 2 4.12 -2.21 59.84 o -12 1 2 81.85 33.62 94.84 o -11 1 2 1.78 25.35 110.29 o -10 1 2 58.82 140.88 99.39 o -9 1 2 66.62 142.04 123.72 o -8 1 2 81.38 48.70 69.56 o -6 1 2 5932.02 5722.91 80.22 o -5 1 2 8855.44 8526.75 98.72 o -4 1 2 393.11 368.50 43.99 o -3 1 2 1009.31 963.28 30.11 o -2 1 2 2754.80 1685.62 35.80 o 2 1 2 7080.64 5976.76 21.49 o 3 1 2 9882.08 11187.29 81.92 o 4 1 2 1156.82 1314.88 18.66 o 5 1 2 414.54 333.02 17.09 o 6 1 2 86.11 10.94 19.09 o 7 1 2 607.79 443.97 85.52 o 8 1 2 345.03 562.27 99.01 o 9 1 2 1.22 14.52 60.73 o 10 1 2 14.50 7.20 16.79 o 11 1 2 56.87 248.97 131.54 o 12 1 2 6.82 -5.12 15.74 o 13 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