# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 329.51 _exptl_crystal_F_000 946.00 _reflns_d_resolution_high 0.8241 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2216 _cell_length_b 10.8494 _cell_length_c 13.0202 _cell_angle_alpha 81.821 _cell_angle_beta 69.906 _cell_angle_gamma 81.611 _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 17659.36 16841.09 771.35 o 3 0 0 46355.97 42021.96 2856.43 o 4 0 0 9898.50 8258.85 359.38 o 5 0 0 42.59 33.48 34.51 o 6 0 0 911.15 969.65 183.33 o 7 0 0 49.23 35.19 51.30 o 8 0 0 555.18 608.22 129.05 o 9 0 0 113.46 56.55 64.55 o 10 0 0 384.14 324.79 84.25 o 11 0 0 1.86 1831.14 1389.07 o -11 1 0 3197.69 5296.19 2132.91 o -10 1 0 6983.22 6481.67 593.87 o -9 1 0 3105.37 3074.08 310.62 o -8 1 0 1881.73 1796.84 168.89 o -7 1 0 33274.94 31142.64 2336.64 o -6 1 0 23479.87 21451.52 1374.99 o -5 1 0 3624.97 3570.37 179.65 o -4 1 0 1511.33 1123.62 101.58 o -3 1 0 8872.97 7119.83 358.31 o -2 1 0 11913.59 10754.10 534.20 o -1 1 0 21100.79 19438.27 892.02 o 2 1 0 39.69 35.87 18.94 o 3 1 0 6178.93 6117.76 191.90 o 4 1 0 453.40 421.54 42.52 o 5 1 0 708.93 604.97 81.40 o 6 1 0 1424.49 1485.28 144.73 o 7 1 0 242.13 296.22 48.70 o 8 1 0 2974.96 2809.39 154.82 o 9 1 0 3.31 5.92 17.84 o 10 1 0 78.84 26.55 26.42 o 11 1 0 5.08 14.35 91.71 o -11 2 0 1549.50 1589.56 219.56 o -10 2 0 9453.82 9329.39 814.68 o -9 2 0 3010.18 3586.82 362.42 o -8 2 0 7332.22 7040.04 396.59 o -7 2 0 23344.04 23259.98 1705.67 o -6 2 0 6078.44 6143.02 426.26 o -5 2 0 687.71 758.89 104.33 o -4 2 0 1190.86 1222.44 89.52 o -3 2 0 4895.03 4377.05 247.26 o -2 2 0 153.29 159.89 38.31 o -1 2 0 3164.43 2963.16 151.99 o 0 2 0 5865.25 5923.86 349.73 o 1 2 0 1380.66 1157.53 222.71 o 2 2 0 1595.54 1571.86 147.14 o 3 2 0 827.66 1001.87 487.69 o 4 2 0 0.32 13.18 18.60 o 5 2 0 1090.89 931.26 338.32 o 6 2 0 4586.13 4771.69 226.69 o 7 2 0 10807.38 11448.52 590.74 o 8 2 0 1995.36 2133.07 107.35 o 9 2 0 405.65 369.95 142.74 o 10 2 0 5268.33 4320.32 912.09 o 11 2 0 5233.25 4669.34 691.18 o -10 3 0 246.12 226.10 119.01 o -9 3 0 79.09 104.01 60.12 o -8 3 0 35.41 61.60 52.24 o -7 3 0 300.97 423.13 107.51 o -6 3 0 1954.98 1919.65 161.75 o -5 3 0 2513.34 2440.69 212.38 o -4 3 0 2023.37 1977.31 172.35 o -3 3 0 2250.66 2277.69 131.78 o -2 3 0 585.02 599.63 60.90 o -1 3 0 4719.59 4725.89 248.57 o 0 3 0 47822.20 47576.44 3815.50 o 1 3 0 11956.76 12111.49 625.64 o 2 3 0 425.26 415.25 35.46 o 3 3 0 10828.10 10338.53 915.98 o 4 3 0 19882.07 17552.54 1237.43 o 5 3 0 509.22 533.65 58.84 o 6 3 0 5956.32 6505.04 347.57 o 7 3 0 6308.87 7508.49 692.27 o 8 3 0 55.66 30.15 32.51 o 9 3 0 4508.26 5908.93 665.12 o 10 3 0 4805.93 3893.31 559.51 o 11 3 0 1043.30 996.09 273.86 o -10 4 0 1092.48 1474.14 528.10 o -9 4 0 1156.22 1288.79 231.43 o -8 4 0 102.51 128.00 63.85 o -7 4 0 1292.02 1308.09 147.75 o -6 4 0 2343.80 2453.63 197.93 o -5 4 0 919.93 988.85 147.09 o -4 4 0 4010.30 3976.16 303.11 o -3 4 0 10187.00 9669.53 507.89 o -2 4 0 21.89 83.45 34.80 o -1 4 0 9716.61 9805.62 437.94 o 0 4 0 34572.91 34211.12 2717.44 o 1 4 0 30652.00 30516.16 1710.44 o 2 4 0 228.93 168.70 54.19 o 3 4 0 40837.60 26743.65 6246.76 o 4 4 0 41742.43 51496.57 3220.94 o 5 4 0 10912.58 11631.90 401.41 o 6 4 0 257.76 223.23 48.06 o 7 4 0 193.51 246.48 57.87 o 8 4 0 157.44 131.84 81.54 o 9 4 0 40.72 81.18 34.69 o 10 4 0 662.47 560.48 104.78 o 11 4 0 1268.53 1339.68 306.18 o -10 5 0 5330.07 5356.12 641.15 o -9 5 0 2581.15 2376.40 254.18 o -8 5 0 1127.83 1101.61 150.70 o -7 5 0 15348.16 15269.22 1168.79 o -6 5 0 19073.07 18396.28 1390.54 o -5 5 0 3096.25 3048.41 228.03 o -4 5 0 10060.20 11548.74 1683.63 o -3 5 0 16340.27 14555.48 979.95 o -2 5 0 5536.40 5647.15 347.77 o -1 5 0 940.42 1346.39 265.86 o 0 5 0 439.67 712.48 145.73 o 1 5 0 1274.13 1399.22 122.75 o 2 5 0 637.17 684.42 97.26 o 3 5 0 203.08 130.65 43.82 o 4 5 0 2046.36 2096.42 177.97 o 5 5 0 626.21 521.45 146.80 o 6 5 0 58.42 48.43 27.78 o 7 5 0 2354.85 2699.32 173.18 o 8 5 0 89.85 119.22 34.91 o 9 5 0 815.29 792.19 135.32 o 10 5 0 498.59 568.45 124.14 o 11 5 0 73.85 59.73 69.72 o -9 6 0 2402.74 2193.93 308.54 o -8 6 0 21.38 48.40 56.53 o -7 6 0 3852.28 3962.95 410.34 o -6 6 0 1777.85 1875.86 256.69 o -5 6 0 288.51 238.75 80.79 o -4 6 0 710.84 781.69 165.94 o -3 6 0 133.57 415.43 108.51 o -2 6 0 698.73 622.13 134.62 o -1 6 0 3503.89 4248.39 332.03 o 0 6 0 3397.89 3370.13 190.22 o 1 6 0 764.81 663.97 64.92 o 2 6 0 488.28 555.58 99.96 o 3 6 0 4990.10 5010.86 269.55 o 4 6 0 4416.81 5065.61 665.75 o 5 6 0 1031.88 1177.93 131.29 o 6 6 0 67.19 54.92 28.58 o 7 6 0 535.48 466.59 126.86 o 8 6 0 363.89 472.61 114.68 o 9 6 0 563.58 446.36 96.07 o 10 6 0 1865.11 1771.16 287.62 o -9 7 0 105.55 35.53 42.48 o -8 7 0 382.35 409.94 112.81 o -7 7 0 1700.64 1683.35 260.97 o -6 7 0 3883.65 4085.61 441.27 o -5 7 0 701.72 687.12 168.62 o -4 7 0 632.27 521.31 163.39 o -3 7 0 6589.28 7133.25 672.42 o -2 7 0 3734.28 3714.43 350.51 o -1 7 0 1124.10 718.76 422.18 o 0 7 0 4903.37 4759.35 343.99 o 1 7 0 6679.52 6826.92 463.11 o 2 7 0 21.67 30.90 55.17 o 3 7 0 5568.51 5588.45 376.73 o 4 7 0 3388.06 3008.57 363.03 o 5 7 0 1379.43 1372.48 161.92 o 6 7 0 0.85 -0.12 53.12 o 7 7 0 148.48 158.16 36.24 o 8 7 0 14.41 50.85 70.52 o 9 7 0 45.86 21.69 65.74 o 10 7 0 297.83 271.76 135.53 o -8 8 0 73.71 18.39 33.14 o -7 8 0 488.24 295.95 206.63 o -6 8 0 2481.92 2853.53 399.85 o -5 8 0 471.06 550.89 96.73 o -4 8 0 88.36 83.35 57.96 o -3 8 0 1193.89 882.03 517.33 o -2 8 0 834.01 917.14 184.12 o -1 8 0 624.09 687.78 103.33 o 0 8 0 2947.56 3232.25 290.43 o 1 8 0 2725.76 2482.66 258.68 o 2 8 0 486.13 499.98 131.57 o 3 8 0 2482.45 2593.35 262.29 o 4 8 0 1376.28 1555.88 282.96 o 5 8 0 1.49 11.01 42.38 o 6 8 0 2.73 25.44 58.93 o 7 8 0 778.97 620.66 228.05 o 8 8 0 77.34 72.78 79.94 o 9 8 0 399.76 70.56 166.62 o -7 9 0 3496.64 3318.17 298.34 o -6 9 0 5467.63 5663.71 474.61 o -5 9 0 446.17 380.52 153.01 o -4 9 0 802.23 667.45 226.72 o -3 9 0 3111.04 3181.45 389.18 o -2 9 0 1462.20 1777.73 175.24 o -1 9 0 1131.81 1061.84 157.29 o 0 9 0 476.48 449.24 79.42 o 1 9 0 1240.36 1151.08 201.35 o 2 9 0 101.23 149.59 88.99 o 3 9 0 2603.00 2996.67 310.15 o 4 9 0 9865.74 9764.32 1009.33 o 5 9 0 4274.61 1970.96 1109.50 o 6 9 0 2.46 0.68 78.09 o 7 9 0 4007.50 3312.68 333.51 o 8 9 0 3567.57 4408.03 1135.04 o 9 9 0 3.34 11.03 59.80 o -6 10 0 516.91 601.83 118.95 o -5 10 0 501.82 527.65 90.74 o -4 10 0 54.16 19.16 41.43 o -3 10 0 3610.87 3929.15 394.25 o -2 10 0 1790.76 2007.87 237.86 o -1 10 0 11.25 40.68 47.26 o 0 10 0 3225.56 3064.41 304.15 o 1 10 0 3295.32 3354.86 342.54 o 2 10 0 0.74 23.29 43.63 o 3 10 0 2980.57 2722.88 306.69 o 4 10 0 4666.27 4615.36 622.82 o 5 10 0 1059.97 1156.19 200.16 o 6 10 0 52.80 103.66 74.76 o 7 10 0 2272.11 2312.90 269.45 o 8 10 0 199.06 58.14 52.04 o -5 11 0 1229.66 1172.48 163.19 o -4 11 0 944.20 1054.91 145.50 o -3 11 0 5537.23 5791.65 405.83 o -2 11 0 6441.00 6299.09 371.72 o -1 11 0 1684.99 1513.15 201.15 o 0 11 0 1809.66 1937.77 207.96 o 1 11 0 690.18 723.41 166.19 o 2 11 0 290.96 256.14 111.00 o 3 11 0 1002.38 760.46 222.26 o 4 11 0 1152.56 1290.24 268.59 o 5 11 0 120.70 157.36 66.18 o 6 11 0 0.65 -1.04 54.13 o 7 11 0 321.94 230.56 100.56 o -3 12 0 16.06 52.86 72.73 o -2 12 0 97.39 109.35 94.21 o -1 12 0 357.74 326.05 91.55 o 0 12 0 52.25 44.90 67.91 o 1 12 0 704.10 523.21 158.98 o 2 12 0 272.50 331.97 170.15 o 3 12 0 426.96 182.42 104.12 o 4 12 0 102.41 21.38 57.83 o 5 12 0 451.36 151.22 90.05 o 1 13 0 1258.03 1087.51 355.80 o 2 13 0 737.30 600.01 268.47 o -5 -12 1 266.22 260.05 133.96 o -4 -12 1 315.14 18.19 111.08 o -3 -12 1 199.50 72.90 82.18 o -2 -12 1 45.86 73.88 56.25 o -1 -12 1 99.12 88.39 88.52 o 0 -12 1 1519.34 1330.42 237.57 o 1 -12 1 1997.48 2011.96 261.06 o 2 -12 1 71.68 87.96 59.19 o 3 -12 1 1186.50 1208.70 235.64 o -6 -11 1 1592.97 1749.13 252.54 o -5 -11 1 158.35 167.31 100.12 o -4 -11 1 829.18 487.49 240.98 o -3 -11 1 1026.37 924.09 180.13 o -2 -11 1 17.47 37.17 67.99 o -1 -11 1 962.89 843.63 121.11 o 0 -11 1 1489.06 1431.09 209.30 o 1 -11 1 645.80 576.17 82.79 o 2 -11 1 333.09 328.12 118.60 o 3 -11 1 568.63 683.75 182.48 o 4 -11 1 519.84 619.82 135.98 o 5 -11 1 96.82 91.41 70.84 o -7 -10 1 949.27 957.48 220.74 o -6 -10 1 2624.97 2994.32 336.91 o -5 -10 1 615.18 752.39 245.43 o -4 -10 1 2.00 33.72 49.52 o -3 -10 1 60.18 40.24 68.37 o -2 -10 1 7.98 12.95 52.20 o -1 -10 1 1639.20 1711.37 198.02 o 0 -10 1 1600.39 1651.20 155.47 o 1 -10 1 613.14 802.69 152.73 o 2 -10 1 232.39 209.97 58.29 o 3 -10 1 362.80 205.24 111.58 o 4 -10 1 256.40 129.74 67.76 o 5 -10 1 96.56 68.78 61.15 o 6 -10 1 27.15 27.94 49.30 o -8 -9 1 6.73 39.67 30.05 o -7 -9 1 343.08 421.83 130.21 o -6 -9 1 913.13 567.71 122.05 o -5 -9 1 798.45 950.78 207.75 o -4 -9 1 47.57 50.89 59.18 o -3 -9 1 451.90 493.97 129.59 o -2 -9 1 18.48 44.38 39.71 o -1 -9 1 378.21 367.40 116.65 o 0 -9 1 366.08 379.38 113.82 o 1 -9 1 615.12 632.33 104.82 o 2 -9 1 67.25 55.12 47.68 o 3 -9 1 1196.93 1293.38 175.71 o 4 -9 1 2425.35 2370.11 383.33 o 5 -9 1 196.82 213.42 147.40 o 6 -9 1 8664.85 8543.42 825.86 o 7 -9 1 7940.38 7700.05 920.37 o -9 -8 1 339.28 63.72 120.13 o -8 -8 1 507.88 612.97 172.43 o -7 -8 1 154.30 60.75 40.39 o -6 -8 1 587.09 526.17 102.79 o -5 -8 1 91.47 142.85 70.44 o -4 -8 1 61.74 56.18 55.17 o -3 -8 1 1583.74 1521.86 204.98 o -2 -8 1 1114.65 1134.17 185.28 o -1 -8 1 5541.11 6271.23 486.64 o 0 -8 1 27246.84 28287.78 1923.13 o 1 -8 1 11790.32 12087.88 992.76 o 2 -8 1 216.33 173.63 117.42 o 3 -8 1 12219.43 13146.90 1220.26 o 4 -8 1 11438.71 12443.06 1208.14 o 5 -8 1 245.63 347.11 158.38 o 6 -8 1 1812.35 1954.36 325.08 o 7 -8 1 1968.31 2340.84 395.79 o 8 -8 1 356.33 358.79 164.91 o -10 -7 1 726.10 713.96 211.10 o -9 -7 1 1104.65 1223.52 242.58 o -8 -7 1 521.11 511.19 87.30 o -7 -7 1 10916.05 9720.45 515.88 o -6 -7 1 12330.14 10962.07 740.59 o -5 -7 1 2712.98 2740.18 231.29 o -4 -7 1 6143.87 6221.65 472.63 o -3 -7 1 18870.46 13888.75 4005.46 o -2 -7 1 3300.41 3270.32 258.10 o -1 -7 1 3839.99 4086.83 317.70 o 0 -7 1 8837.04 8717.44 874.87 o 1 -7 1 2705.43 3584.87 461.33 o 2 -7 1 1907.74 1894.11 244.55 o 3 -7 1 6812.42 7089.76 708.77 o 4 -7 1 1844.28 2111.24 341.64 o 5 -7 1 319.30 321.98 153.64 o 6 -7 1 30.45 44.94 75.49 o 7 -7 1 366.19 404.23 115.90 o 8 -7 1 246.16 255.66 140.80 o 9 -7 1 20.02 10.94 72.92 o -10 -6 1 4683.43 3957.42 492.72 o -9 -6 1 2254.80 1972.01 296.47 o -8 -6 1 713.24 813.13 235.45 o -7 -6 1 6357.04 6772.64 654.86 o -6 -6 1 9223.37 10294.82 989.37 o -5 -6 1 455.19 547.48 81.86 o -4 -6 1 4511.51 4271.09 963.22 o -3 -6 1 9896.95 8084.25 1266.25 o -2 -6 1 457.70 328.15 69.03 o -1 -6 1 240.85 348.55 55.73 o 0 -6 1 1009.73 1141.31 207.25 o 1 -6 1 628.76 748.66 149.91 o 2 -6 1 231.26 266.11 102.32 o 3 -6 1 22.69 68.21 50.42 o 4 -6 1 563.96 638.81 172.67 o 5 -6 1 40.68 76.07 64.27 o 6 -6 1 1798.59 1867.23 189.41 o 7 -6 1 3342.29 3137.08 228.99 o 8 -6 1 904.79 975.26 142.11 o 9 -6 1 266.21 263.97 91.77 o -10 -5 1 1379.40 1227.81 435.48 o -9 -5 1 123.93 136.40 95.85 o -8 -5 1 101.17 139.19 88.24 o -7 -5 1 30.73 45.16 68.89 o -6 -5 1 1730.02 1845.23 137.91 o -5 -5 1 4096.97 2458.19 711.06 o -4 -5 1 3471.32 4379.84 492.32 o -3 -5 1 1383.99 1625.81 128.05 o -2 -5 1 122.15 145.50 41.67 o -1 -5 1 76.03 61.67 58.19 o 0 -5 1 1047.20 1280.38 278.57 o 1 -5 1 1706.01 1548.27 144.72 o 2 -5 1 5355.96 5388.43 416.16 o 3 -5 1 2701.62 2785.25 295.11 o 4 -5 1 25065.51 25463.87 1908.83 o 5 -5 1 5860.33 5903.48 381.84 o 6 -5 1 7105.09 6691.25 585.73 o 7 -5 1 17953.37 16817.40 1131.71 o 8 -5 1 2117.83 2048.75 274.55 o 9 -5 1 3274.55 3229.36 374.65 o 10 -5 1 11145.70 11215.75 851.69 o -11 -4 1 1095.97 944.50 226.86 o -10 -4 1 136.11 124.53 58.07 o -9 -4 1 35.50 25.24 47.07 o -8 -4 1 95.53 130.26 84.14 o -7 -4 1 2.71 26.86 56.08 o -6 -4 1 1905.05 2113.64 167.06 o -5 -4 1 410.80 402.84 57.39 o -4 -4 1 8512.00 9831.59 512.33 o -3 -4 1 19963.25 16838.53 2294.54 o -2 -4 1 2545.91 2599.67 141.19 o -1 -4 1 5644.75 5720.81 521.92 o 0 -4 1 10352.38 9207.83 784.04 o 1 -4 1 12994.20 12132.73 833.35 o 2 -4 1 28.04 115.25 60.76 o 3 -4 1 33228.08 32214.79 2315.61 o 4 -4 1 36757.28 36398.30 2690.49 o 5 -4 1 7955.05 7388.10 517.82 o 6 -4 1 1802.37 1805.49 158.69 o 7 -4 1 7075.74 6835.64 400.09 o 8 -4 1 1020.66 1096.93 137.63 o 9 -4 1 45.67 69.15 80.05 o 10 -4 1 101.40 16.96 69.50 o -11 -3 1 749.59 488.51 206.30 o -10 -3 1 2941.28 2665.19 439.11 o -9 -3 1 1594.70 1947.86 225.00 o -8 -3 1 201.45 162.09 34.32 o -7 -3 1 7326.74 9435.68 614.81 o -6 -3 1 37809.16 49283.43 5343.81 o -5 -3 1 18425.09 22064.08 1877.31 o -4 -3 1 21454.13 26421.11 1628.26 o -3 -3 1 105981.64 115847.73 12118.79 o -2 -3 1 29877.55 27714.01 1385.80 o -1 -3 1 4057.37 4044.12 306.19 o 0 -3 1 30141.33 28553.98 2313.15 o 1 -3 1 12147.05 12014.95 717.19 o 2 -3 1 1544.53 1484.40 104.25 o 3 -3 1 17349.81 16855.45 996.52 o 4 -3 1 3626.57 3125.69 153.25 o 5 -3 1 291.62 334.34 83.41 o 6 -3 1 766.75 818.08 101.74 o 7 -3 1 94.43 104.85 78.16 o 8 -3 1 117.36 208.30 149.82 o 9 -3 1 1452.37 1562.33 234.51 o 10 -3 1 669.26 683.76 131.84 o 11 -3 1 81.93 59.98 89.59 o -11 -2 1 112.96 121.31 132.57 o -10 -2 1 4752.07 4443.98 633.79 o -9 -2 1 7688.11 7720.98 859.16 o -8 -2 1 462.97 814.00 134.93 o -6 -2 1 12112.67 8153.94 4440.80 o -5 -2 1 272.95 339.81 44.60 o -4 -2 1 13887.79 17273.54 1611.99 o -3 -2 1 9423.78 9402.01 455.28 o -2 -2 1 7422.69 7874.04 383.67 o -1 -2 1 30.96 113.23 65.67 o 0 -2 1 1120.57 1125.97 127.64 o 1 -2 1 33.48 269.81 115.86 o 2 -2 1 750.43 705.61 72.86 o 3 -2 1 6355.93 5818.52 464.72 o 4 -2 1 1675.80 1623.79 141.77 o 5 -2 1 232.67 336.25 63.56 o 6 -2 1 2059.14 2081.52 199.36 o 7 -2 1 2350.65 2147.62 363.93 o 8 -2 1 2242.96 2372.94 274.04 o 9 -2 1 88.00 137.85 59.45 o 10 -2 1 2913.35 3042.17 270.30 o 11 -2 1 4500.45 4769.22 501.60 o -11 -1 1 322.42 326.70 112.23 o -10 -1 1 2770.26 2590.19 448.19 o -9 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