# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' fe in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 295.25 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9803 _cell_length_b 14.6894 _cell_length_c 19.2489 _cell_angle_alpha 81.753 _cell_angle_beta 87.659 _cell_angle_gamma 80.322 _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 14.52 -5.70 5.70 o 2 0 0 6282.35 5834.99 534.07 o 3 0 0 186.69 216.72 23.08 o 4 0 0 15467.59 15484.90 1463.03 o 5 0 0 203.65 200.05 17.46 o 6 0 0 5050.26 4884.09 223.56 o 7 0 0 10771.69 10337.86 242.02 o 8 0 0 8602.91 8501.36 387.39 o 9 0 0 967.34 903.64 50.91 o 10 0 0 2070.88 1937.13 155.52 o -10 1 0 2345.68 2305.51 383.62 o -9 1 0 115.58 94.43 16.09 o -8 1 0 472.98 470.13 24.21 o -7 1 0 3782.57 3825.40 161.54 o -6 1 0 5486.82 5127.94 150.89 o -5 1 0 35.48 47.06 9.38 o -4 1 0 1494.24 1613.30 73.38 o -3 1 0 109.19 140.73 10.44 o -2 1 0 10466.40 11233.18 373.32 o -1 1 0 1372.42 700.63 110.51 o 1 1 0 288.62 -7.44 7.44 o 2 1 0 2395.76 1948.30 394.51 o 3 1 0 402.66 367.23 31.24 o 4 1 0 328.94 395.64 25.65 o 5 1 0 412.48 475.69 45.80 o 6 1 0 365.18 406.95 18.83 o 7 1 0 448.53 440.50 22.10 o 8 1 0 6081.26 6015.76 194.73 o 9 1 0 6.46 6.42 19.56 o 10 1 0 344.41 289.01 25.04 o -10 2 0 917.68 814.37 227.57 o -9 2 0 630.77 558.89 49.79 o -8 2 0 3182.13 3527.11 191.65 o -7 2 0 5684.12 5731.87 134.07 o -6 2 0 7953.69 7235.40 293.81 o -5 2 0 10.30 4.38 12.76 o -4 2 0 23890.73 25712.60 1593.29 o -3 2 0 1527.84 1582.36 63.46 o -2 2 0 4.83 6.66 8.77 o -1 2 0 1169.19 922.22 97.29 o 0 2 0 40647.21 1919.82 9688.05 o 1 2 0 1203.15 809.09 123.80 o 2 2 0 363.02 408.15 25.27 o 3 2 0 4559.35 4118.58 246.62 o 4 2 0 2810.53 2467.78 116.60 o 5 2 0 2.71 47.73 48.59 o 6 2 0 1692.35 1528.32 81.45 o 7 2 0 6203.01 5679.50 292.13 o 8 2 0 559.94 526.01 26.48 o 9 2 0 126.59 152.24 24.12 o 10 2 0 398.50 336.57 27.61 o -10 3 0 304.33 282.21 66.23 o -9 3 0 547.16 463.44 52.33 o -8 3 0 34.75 36.84 17.80 o -7 3 0 9.72 1.44 9.40 o -6 3 0 915.55 972.88 43.42 o -5 3 0 495.47 501.91 21.66 o -4 3 0 7725.70 7460.95 117.04 o -3 3 0 234.79 348.28 17.13 o -2 3 0 21509.61 22143.99 902.39 o -1 3 0 232.22 255.10 35.91 o 0 3 0 385.01 402.78 21.18 o 1 3 0 2362.62 2054.39 164.48 o 2 3 0 12159.32 10949.72 189.28 o 3 3 0 145.14 150.59 11.30 o 4 3 0 55.51 94.45 40.13 o 5 3 0 15.32 104.22 150.00 o 6 3 0 584.80 662.34 30.27 o 7 3 0 1891.93 1934.86 106.64 o 8 3 0 1941.49 1958.36 118.17 o 9 3 0 1290.01 1250.03 93.68 o 10 3 0 12.53 67.05 63.73 o -9 4 0 3.33 18.36 84.50 o -8 4 0 104.61 108.18 14.69 o -7 4 0 493.27 564.48 50.35 o -6 4 0 136.66 140.32 13.32 o -5 4 0 1458.47 1597.50 54.61 o -4 4 0 18258.46 19570.88 588.86 o -3 4 0 6151.55 4218.35 385.28 o -2 4 0 52.72 56.31 116.54 o 0 4 0 507.13 412.52 23.81 o 1 4 0 9687.56 10515.57 203.40 o 2 4 0 3434.96 3416.73 211.74 o 3 4 0 2098.96 2101.10 126.40 o 4 4 0 4927.10 4593.19 320.12 o 5 4 0 72.40 73.31 61.48 o 6 4 0 11380.49 9574.40 157.71 o 7 4 0 133.01 252.13 80.26 o 8 4 0 4039.63 4055.63 185.79 o 9 4 0 231.19 221.68 52.67 o 10 4 0 8.21 31.27 18.65 o -9 5 0 270.51 304.35 35.33 o -8 5 0 149.60 131.89 29.24 o -7 5 0 2.66 -12.77 12.77 o -6 5 0 61.81 81.44 12.35 o -5 5 0 4.56 8.63 19.69 o -4 5 0 3404.06 3238.86 203.07 o -3 5 0 278.72 191.84 20.96 o -2 5 0 7934.81 8166.92 543.34 o -1 5 0 204.89 263.92 12.12 o 0 5 0 511.78 502.39 25.20 o 1 5 0 1017.90 982.13 26.62 o 2 5 0 6.54 8.98 8.34 o 3 5 0 1805.83 1856.20 88.82 o 4 5 0 3349.12 3075.66 146.31 o 5 5 0 1605.89 1552.43 80.15 o 6 5 0 1018.09 982.35 107.51 o 7 5 0 49.01 199.95 101.02 o 8 5 0 349.03 361.24 27.40 o 9 5 0 534.30 504.34 57.16 o 10 5 0 943.33 885.77 239.03 o -9 6 0 851.22 813.57 84.67 o -8 6 0 68.41 59.28 33.57 o -7 6 0 1382.95 1435.08 151.21 o -6 6 0 163.38 175.64 18.97 o -5 6 0 119.42 120.04 10.03 o -4 6 0 14742.70 14170.92 791.46 o -3 6 0 4871.37 4142.95 170.29 o -2 6 0 622.84 546.13 15.00 o -1 6 0 541.20 574.55 43.90 o 0 6 0 16295.34 17980.93 1002.62 o 1 6 0 1117.50 1077.84 24.39 o 2 6 0 7907.59 7835.66 235.93 o 3 6 0 294.41 313.22 31.31 o 4 6 0 27264.62 22728.99 534.55 o 5 6 0 6057.25 5391.03 293.93 o 6 6 0 1893.11 1774.21 168.38 o 7 6 0 3.71 -2.38 18.41 o 8 6 0 5074.33 5234.22 419.61 o 9 6 0 3482.15 3593.69 89.88 o 10 6 0 192.14 267.99 107.89 o -8 7 0 37.59 -35.72 35.72 o -7 7 0 72.53 128.31 32.07 o -6 7 0 23.29 25.36 17.46 o -5 7 0 1658.51 1530.07 291.58 o -4 7 0 3408.37 3007.47 621.46 o -3 7 0 355.61 437.27 37.04 o -2 7 0 6272.63 6520.06 159.08 o -1 7 0 5431.78 4912.00 125.90 o 0 7 0 1717.75 1750.58 35.39 o 1 7 0 1573.33 1601.69 33.36 o 2 7 0 47.79 68.11 21.02 o 3 7 0 8125.18 7522.20 320.40 o 4 7 0 4190.92 3249.03 153.81 o 5 7 0 72.37 60.25 26.29 o 6 7 0 2536.81 2197.73 117.44 o 7 7 0 4325.08 3996.48 207.60 o 8 7 0 12.25 30.10 65.22 o 9 7 0 338.80 283.03 53.63 o 10 7 0 101.89 31.69 29.84 o -8 8 0 3637.83 3604.26 695.40 o -7 8 0 3.64 55.93 36.54 o -6 8 0 329.23 358.20 42.77 o -5 8 0 433.66 441.47 32.05 o -4 8 0 6255.30 5813.64 145.09 o -3 8 0 102.85 100.99 7.59 o -2 8 0 7936.23 7968.18 156.54 o -1 8 0 2254.24 2170.60 88.13 o 0 8 0 9193.87 8999.67 155.76 o 1 8 0 499.91 520.55 25.27 o 2 8 0 816.86 812.95 26.03 o 3 8 0 95.99 84.23 26.57 o 4 8 0 6413.31 5657.48 344.64 o 5 8 0 11260.84 10735.92 596.20 o 6 8 0 640.51 800.52 158.94 o 7 8 0 117.65 111.95 45.69 o 8 8 0 202.16 278.64 24.04 o 9 8 0 612.77 698.39 85.83 o 10 8 0 32.09 67.09 33.79 o -8 9 0 307.85 339.56 92.28 o -7 9 0 1176.68 1012.35 46.87 o -6 9 0 86.31 63.05 15.08 o -5 9 0 8318.50 8193.81 709.75 o -4 9 0 3110.61 3078.08 65.98 o -3 9 0 1080.85 1223.67 70.99 o -2 9 0 2380.93 2202.44 86.44 o -1 9 0 9576.65 9871.75 245.91 o 0 9 0 915.16 1061.36 28.34 o 1 9 0 569.25 612.27 18.84 o 2 9 0 92.16 63.08 9.65 o 3 9 0 12298.20 11250.83 395.21 o 4 9 0 1048.43 1055.77 58.09 o 5 9 0 261.95 273.70 23.98 o 6 9 0 609.10 542.67 79.51 o 7 9 0 4225.27 4291.13 84.88 o 8 9 0 60.41 44.88 52.19 o 9 9 0 381.01 337.21 52.91 o -7 10 0 554.00 500.66 47.82 o -6 10 0 240.36 185.36 13.41 o -5 10 0 435.43 445.40 84.65 o -4 10 0 2771.31 2723.70 227.03 o -3 10 0 2711.90 2581.03 207.98 o -2 10 0 3405.86 3309.49 87.30 o -1 10 0 3209.74 3264.08 123.08 o 0 10 0 3159.29 3289.28 128.19 o 1 10 0 0.25 0.49 10.27 o 2 10 0 1672.17 1801.89 46.59 o 3 10 0 2.08 -19.21 29.73 o 4 10 0 466.99 492.74 19.64 o 5 10 0 433.22 392.25 19.87 o 6 10 0 6904.99 7009.15 454.83 o 7 10 0 1961.69 1925.53 75.18 o 8 10 0 260.02 294.21 33.80 o 9 10 0 908.21 826.94 80.29 o -7 11 0 695.92 627.89 57.02 o -6 11 0 720.38 600.64 115.59 o -5 11 0 320.09 490.38 95.79 o -4 11 0 2050.67 2105.07 344.74 o -3 11 0 1569.49 1522.45 54.95 o -2 11 0 5.90 -4.63 11.49 o -1 11 0 1705.82 1756.25 169.53 o 0 11 0 409.27 412.65 21.25 o 1 11 0 37.61 50.79 13.83 o 2 11 0 2289.19 2273.46 51.14 o 3 11 0 3801.68 3972.68 117.98 o 4 11 0 28.68 13.73 16.66 o 5 11 0 4090.00 4433.99 94.46 o 6 11 0 36.19 142.90 72.95 o 7 11 0 4.84 26.92 23.14 o 8 11 0 122.18 149.26 32.44 o 9 11 0 879.60 1035.34 63.77 o -6 12 0 34.27 84.50 39.66 o -5 12 0 1257.36 1234.80 92.58 o -4 12 0 946.21 880.03 84.28 o -3 12 0 2705.86 2369.87 156.56 o -2 12 0 212.65 197.48 11.41 o -1 12 0 3790.09 3418.28 96.05 o 0 12 0 395.70 401.75 15.76 o 1 12 0 2.11 18.04 13.90 o 2 12 0 1650.61 1790.67 66.00 o 3 12 0 3533.61 3385.36 161.00 o 4 12 0 3005.73 3043.72 117.87 o 5 12 0 2049.93 2031.20 89.66 o 6 12 0 2824.69 2986.37 128.69 o 7 12 0 116.03 123.82 54.38 o 8 12 0 766.82 772.20 50.88 o -5 13 0 282.31 411.14 61.10 o -4 13 0 677.48 571.82 91.39 o -3 13 0 330.98 407.66 42.07 o -2 13 0 179.92 168.08 9.97 o -1 13 0 1755.26 1682.26 53.90 o 0 13 0 3280.14 3269.05 97.39 o 1 13 0 997.41 1063.00 54.85 o 2 13 0 6043.23 5859.33 263.87 o 3 13 0 2796.30 3014.22 78.19 o 4 13 0 1257.07 1297.17 36.04 o 5 13 0 1.18 16.02 17.34 o 6 13 0 141.88 38.45 40.76 o 7 13 0 1404.08 1314.53 51.48 o 8 13 0 282.91 336.94 76.13 o -4 14 0 932.91 1038.22 142.31 o -2 14 0 450.17 573.47 64.85 o -1 14 0 1753.78 1777.00 137.63 o 0 14 0 309.75 328.35 26.58 o 1 14 0 118.07 104.42 19.66 o 2 14 0 2564.24 2716.28 103.01 o 3 14 0 73.53 79.47 49.44 o 4 14 0 1509.40 1667.06 52.73 o 5 14 0 16.89 48.12 21.53 o 6 14 0 29.07 -39.77 39.77 o 7 14 0 44.65 37.83 26.21 o -3 15 0 1391.91 1273.95 89.99 o -1 15 0 2859.39 2575.76 152.71 o 0 15 0 467.32 447.95 21.18 o 1 15 0 649.22 639.90 48.75 o 2 15 0 3644.29 3964.12 110.84 o 3 15 0 6754.42 7147.05 177.85 o 4 15 0 149.92 102.33 21.54 o 5 15 0 163.24 222.60 29.21 o 6 15 0 86.07 49.54 42.39 o -1 16 0 1.81 20.40 24.47 o 0 16 0 4.33 -5.79 21.04 o 1 16 0 49.80 81.38 25.58 o 2 16 0 545.90 513.54 45.95 o 3 16 0 474.51 448.11 35.66 o 4 16 0 60.45 69.85 29.46 o 5 16 0 22.03 15.53 24.89 o 0 17 0 110.43 97.64 25.88 o 2 17 0 189.14 187.82 37.29 o 3 17 0 1782.63 1551.27 103.44 o -1 -17 1 462.23 422.97 40.06 o -5 -16 1 803.15 690.81 69.81 o -4 -16 1 4000.50 4485.70 214.48 o -3 -16 1 1008.54 950.52 46.94 o -2 -16 1 140.84 101.13 31.39 o -1 -16 1 39.36 53.09 29.73 o 0 -16 1 3035.73 3257.50 143.62 o 1 -16 1 973.08 897.31 95.60 o 2 -16 1 1278.41 1509.53 118.70 o -6 -15 1 1161.17 1180.31 64.26 o -5 -15 1 276.01 251.26 31.56 o -4 -15 1 815.11 890.35 37.41 o -3 -15 1 474.13 501.01 26.57 o -2 -15 1 287.67 242.01 21.86 o -1 -15 1 1195.07 1266.50 49.91 o 0 -15 1 1062.73 661.58 548.96 o 2 -15 1 77.58 59.58 50.31 o 3 -15 1 10.90 167.17 58.39 o -7 -14 1 1576.80 1517.11 255.99 o -6 -14 1 1337.04 1483.83 115.12 o -5 -14 1 1721.69 1698.34 89.89 o -4 -14 1 3061.32 3013.71 80.60 o -3 -14 1 1354.90 1462.83 40.87 o -2 -14 1 778.04 771.18 49.84 o -1 -14 1 167.76 179.83 14.02 o 0 -14 1 1898.60 1785.53 83.16 o 3 -14 1 2731.25 3082.89 503.21 o 4 -14 1 560.97 457.76 48.68 o -8 -13 1 1347.93 1282.97 109.02 o -7 -13 1 356.27 361.63 30.64 o -6 -13 1 1110.86 1065.69 215.54 o -5 -13 1 51.29 52.29 25.89 o -4 -13 1 1409.46 1576.32 53.31 o -3 -13 1 514.62 592.02 23.73 o -2 -13 1 7.51 -2.32 17.81 o -1 -13 1 82.48 102.84 16.34 o 0 -13 1 247.15 246.45 15.20 o 2 -13 1 184.77 146.98 46.29 o 3 -13 1 242.26 207.24 51.81 o 4 -13 1 2023.65 2027.21 237.16 o 5 -13 1 1176.60 1178.89 97.95 o -8 -12 1 663.28 608.45 47.86 o -7 -12 1 154.38 165.48 70.38 o -6 -12 1 9557.20 8802.58 411.82 o -5 -12 1 7990.03 7831.81 162.82 o -4 -12 1 443.80 494.23 49.99 o -3 -12 1 1178.32 1240.22 34.86 o -2 -12 1 4022.51 3945.55 94.70 o -1 -12 1 479.99 493.01 27.23 o 0 -12 1 839.62 923.93 72.73 o 1 -12 1 172.74 157.71 16.14 o 2 -12 1 4452.23 3798.61 175.85 o 3 -12 1 705.97 694.52 69.34 o 4 -12 1 3769.12 2871.31 156.63 o 5 -12 1 136.11 62.28 39.41 o 6 -12 1 329.13 257.87 43.79 o -9 -11 1 406.81 517.74 64.52 o -8 -11 1 13.89 14.91 28.39 o -7 -11 1 545.86 593.99 33.40 o -6 -11 1 200.56 370.77 121.59 o -5 -11 1 616.15 714.75 38.72 o -4 -11 1 748.69 777.17 28.23 o -3 -11 1 70.64 65.80 14.62 o -2 -11 1 2037.24 2010.99 54.19 o -1 -11 1 2068.16 2041.89 44.07 o 0 -11 1 2.24 9.52 34.80 o 1 -11 1 153.94 155.97 19.47 o 3 -11 1 487.15 532.68 55.88 o 5 -11 1 592.52 587.36 59.77 o 6 -11 1 126.37 108.23 36.30 o -9 -10 1 1262.48 1287.25 64.85 o -8 -10 1 24.04 115.50 47.95 o -7 -10 1 828.14 809.44 102.91 o -6 -10 1 1345.17 1127.36 383.68 o -5 -10 1 467.90 410.45 20.65 o -4 -10 1 352.50 334.13 35.07 o -3 -10 1 24.85 20.89 11.43 o -2 -10 1 2826.63 2790.00 90.21 o -1 -10 1 5279.94 5355.60 147.10 o 0 -10 1 7321.56 7438.69 133.59 o 1 -10 1 79.29 57.08 12.56 o 3 -10 1 1194.23 1209.46 73.44 o 4 -10 1 2770.08 2361.50 143.24 o 6 -10 1 102.93 78.54 37.08 o 7 -10 1 352.65 343.01 100.68 o -9 -9 1 1037.68 1042.73 58.30 o -8 -9 1 655.12 709.41 55.62 o -7 -9 1 2272.70 2364.79 226.04 o -6 -9 1 945.15 941.70 57.32 o -5 -9 1 3777.68 3498.11 106.50 o -4 -9 1 899.06 925.87 31.17 o -3 -9 1 463.89 407.42 77.35 o -2 -9 1 23012.98 23695.12 462.87 o -1 -9 1 1520.49 1603.82 82.17 o 0 -9 1 1712.12 1682.71 48.06 o 1 -9 1 49.42 36.40 11.39 o 2 -9 1 770.85 701.30 27.50 o 3 -9 1 1205.34 1112.92 79.73 o 4 -9 1 5993.81 6087.22 239.39 o 5 -9 1 8610.17 7882.01 845.99 o 6 -9 1 592.40 567.98 38.89 o 7 -9 1 20.90 9.18 12.62 o 8 -9 1 1000.57 772.79 83.08 o -10 -8 1 294.60 427.40 60.03 o -9 -8 1 3335.42 3610.85 159.31 o -8 -8 1 909.55 921.67 67.41 o -7 -8 1 720.47 758.86 34.43 o -6 -8 1 212.09 258.87 50.42 o -5 -8 1 4016.78 3524.43 131.78 o -4 -8 1 3689.50 3342.45 199.76 o -3 -8 1 26.91 31.41 9.80 o -2 -8 1 480.22 430.47 23.44 o -1 -8 1 1583.37 1524.03 83.38 o 0 -8 1 9292.78 8629.60 441.09 o 1 -8 1 1663.16 1710.87 108.25 o 2 -8 1 1475.31 1562.07 55.70 o 3 -8 1 1938.63 1916.33 81.43 o 4 -8 1 3228.13 3123.50 117.94 o 5 -8 1 3185.00 2967.45 153.89 o 6 -8 1 1848.48 1906.56 49.29 o 7 -8 1 1510.18 1223.31 259.24 o 8 -8 1 1680.99 1858.81 224.25 o -10 -7 1 1015.46 904.57 110.13 o -9 -7 1 105.92 131.59 37.63 o -8 -7 1 253.64 212.78 38.27 o -7 -7 1 2531.20 3527.50 510.97 o -6 -7 1 3690.04 3920.51 94.23 o -5 -7 1 1078.15 1028.53 50.25 o -4 -7 1 289.65 276.90 20.57 o -3 -7 1 10537.90 9853.37 481.43 o -2 -7 1 25132.78 27912.38 946.61 o -1 -7 1 36940.41 45211.75 1563.94 o 0 -7 1 251.09 199.01 12.87 o 1 -7 1 3168.87 3046.68 119.92 o 2 -7 1 181.42 216.80 11.70 o 3 -7 1 2149.79 2055.21 73.54 o 4 -7 1 1044.40 1123.43 189.03 o 5 -7 1 5207.41 4628.23 692.89 o 6 -7 1 88.56 112.98 33.97 o 7 -7 1 10.54 15.76 14.89 o 8 -7 1 68.22 133.16 54.26 o -10 -6 1 2023.35 2013.71 142.67 o -9 -6 1 752.55 760.86 56.71 o -8 -6 1 1840.09 2011.52 180.81 o -7 -6 1 197.56 228.86 88.26 o -6 -6 1 2578.73 2434.82 104.49 o -5 -6 1 6795.30 5956.48 246.85 o -4 -6 1 2711.11 2691.33 50.45 o -3 -6 1 1627.87 1484.32 51.24 o -2 -6 1 8370.73 7829.77 384.84 o -1 -6 1 5614.08 5199.67 349.27 o 0 -6 1 3235.12 3364.73 131.40 o 1 -6 1 498.42 553.62 17.44 o 3 -6 1 466.99 448.00 21.73 o 4 -6 1 128.79 140.77 14.49 o 5 -6 1 584.22 518.27 105.20 o 6 -6 1 5009.40 4754.58 391.21 o 7 -6 1 1343.44 1301.29 217.31 o 8 -6 1 760.86 727.72 79.85 o 9 -6 1 755.49 617.26 86.66 o -10 -5 1 9.73 200.20 175.65 o -9 -5 1 191.83 195.00 29.03 o -8 -5 1 3455.61 3738.29 214.10 o -7 -5 1 4581.04 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