# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' s92 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 326.95 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7698 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 12.3830 _cell_length_b 6.2820 _cell_length_c 18.9017 _cell_angle_alpha 90.000 _cell_angle_beta 92.669 _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 42101.64 44815.04 3432.68 o 4 0 0 169.02 161.41 45.98 o 6 0 0 24034.14 23329.31 1094.26 o 8 0 0 16369.28 16076.38 953.89 o 10 0 0 221.06 246.13 93.49 o 12 0 0 845.97 746.27 341.13 o 14 0 0 356.37 162.41 243.61 o 1 1 0 57322.75 52044.86 755.99 o 2 1 0 588.33 708.57 33.20 o 3 1 0 2111.74 2471.90 141.78 o 4 1 0 5156.01 5504.70 168.32 o 5 1 0 16139.53 16105.38 418.69 o 6 1 0 302.25 374.39 47.39 o 7 1 0 19460.04 19012.34 470.61 o 8 1 0 120.52 162.38 58.27 o 9 1 0 3243.10 3192.16 196.90 o 10 1 0 11.08 130.93 72.63 o 11 1 0 347.46 437.84 61.71 o 12 1 0 2.12 126.58 124.73 o 13 1 0 805.95 733.85 128.15 o 15 1 0 125.14 0.00 291.50 o 0 2 0 11298.63 10149.24 335.96 o 1 2 0 1957.24 1912.95 42.17 o 2 2 0 11571.37 11235.72 265.71 o 3 2 0 3914.84 4519.73 305.42 o 4 2 0 3021.75 3295.73 163.71 o 5 2 0 2205.09 2421.88 161.40 o 6 2 0 21232.02 21533.36 672.04 o 7 2 0 19.93 44.77 44.77 o 8 2 0 3516.43 3954.05 285.91 o 9 2 0 567.74 673.37 103.06 o 10 2 0 198.27 286.30 59.33 o 11 2 0 580.45 642.86 151.80 o 12 2 0 694.86 526.34 133.38 o 13 2 0 5.48 -128.52 180.87 o 14 2 0 323.75 387.98 233.20 o 15 2 0 11.29 -387.28 387.28 o 1 3 0 12868.82 11619.61 283.64 o 2 3 0 10462.80 10055.37 159.58 o 3 3 0 62.08 47.58 40.66 o 4 3 0 1785.41 1688.42 83.91 o 5 3 0 3026.42 2998.73 176.88 o 6 3 0 844.21 933.85 90.86 o 7 3 0 2889.28 2989.46 118.67 o 8 3 0 274.73 336.01 60.84 o 9 3 0 120.75 58.34 77.49 o 10 3 0 974.84 958.52 111.32 o 11 3 0 150.95 224.08 86.91 o 12 3 0 47.15 54.48 136.30 o 13 3 0 215.55 1270.82 476.82 o 14 3 0 3.05 239.45 319.27 o 0 4 0 6449.78 5879.59 190.22 o 1 4 0 3456.21 3437.34 132.85 o 2 4 0 706.38 734.05 54.91 o 3 4 0 8681.94 8227.13 154.48 o 4 4 0 277.62 391.52 63.55 o 5 4 0 4161.19 4104.02 203.47 o 6 4 0 948.97 1070.30 78.69 o 7 4 0 10.41 22.70 41.93 o 8 4 0 745.20 801.35 88.58 o 9 4 0 1127.03 1168.38 106.66 o 10 4 0 35.44 79.67 80.55 o 11 4 0 438.92 409.13 173.08 o 12 4 0 128.66 -113.64 191.95 o 13 4 0 19.43 82.59 331.06 o 1 5 0 752.79 614.52 65.84 o 2 5 0 2782.84 2582.79 108.97 o 3 5 0 45.78 106.40 35.97 o 4 5 0 5515.64 5654.92 135.92 o 5 5 0 407.84 404.72 70.57 o 6 5 0 227.90 240.56 72.95 o 7 5 0 501.22 683.60 63.71 o 8 5 0 410.38 235.64 102.75 o 9 5 0 29.71 287.06 93.57 o 10 5 0 446.72 406.43 233.68 o 11 5 0 0.83 205.69 225.99 o 12 5 0 139.49 -11.65 205.19 o 0 6 0 66.15 147.57 136.86 o 1 6 0 571.27 380.15 111.10 o 2 6 0 165.29 205.76 40.98 o 3 6 0 2554.72 2282.91 147.16 o 4 6 0 0.51 85.67 61.94 o 5 6 0 914.56 863.14 170.74 o 6 6 0 180.13 273.19 106.32 o 7 6 0 1.51 304.70 184.63 o 8 6 0 13.83 151.60 127.23 o 9 6 0 224.04 449.36 299.14 o 10 6 0 3.61 -86.10 243.47 o 1 7 0 48.73 110.70 179.13 o 2 7 0 545.40 542.59 187.52 o 3 7 0 3.73 173.01 241.52 o 4 7 0 426.01 418.38 195.30 o 5 7 0 6.03 201.73 233.83 o 6 7 0 79.96 178.56 212.87 o 7 7 0 3.98 -57.28 166.98 o 8 7 0 53.00 295.21 177.77 o 2 8 0 6.13 301.91 301.91 o -13 0 1 1194.51 1059.18 192.76 o -11 0 1 3435.70 2703.40 210.48 o -9 0 1 315.55 340.90 85.99 o -7 0 1 15034.56 16658.85 1750.65 o -5 0 1 28071.01 26826.48 653.71 o -3 0 1 25588.32 25184.08 539.10 o 3 0 1 7603.66 7287.55 216.92 o 5 0 1 875.73 827.04 89.49 o 7 0 1 10944.21 11948.60 1383.76 o 9 0 1 9228.40 8731.15 279.94 o 11 0 1 36.56 -66.64 97.59 o 13 0 1 150.58 210.86 187.27 o -15 1 1 4.01 467.79 312.33 o -14 1 1 273.90 73.57 294.97 o -13 1 1 3.31 56.88 113.79 o -12 1 1 1946.69 2268.95 363.84 o -11 1 1 74.93 82.07 89.65 o -10 1 1 621.38 809.11 87.62 o -9 1 1 110.48 173.64 65.39 o -8 1 1 1778.91 1724.08 96.76 o -7 1 1 808.38 947.52 90.65 o -6 1 1 29488.30 30485.16 1406.17 o -5 1 1 212.62 216.93 42.83 o -4 1 1 30955.65 29614.35 397.39 o -3 1 1 6679.25 6836.33 105.08 o -2 1 1 1887.56 2231.40 52.24 o -1 1 1 1032.05 994.87 32.03 o 0 1 1 43549.42 34487.55 1711.72 o 1 1 1 10148.83 10080.79 455.40 o 2 1 1 49123.56 46019.27 2079.22 o 3 1 1 290.86 438.94 35.07 o 4 1 1 10793.55 9835.30 200.87 o 5 1 1 6101.05 6461.60 348.63 o 6 1 1 6953.75 7426.85 495.80 o 7 1 1 383.61 355.96 49.92 o 8 1 1 9183.62 9848.86 801.67 o 9 1 1 197.06 180.46 63.11 o 10 1 1 1148.34 989.37 89.65 o 11 1 1 117.81 102.20 66.49 o 12 1 1 162.70 266.77 156.33 o 13 1 1 150.88 151.16 174.32 o 14 1 1 193.87 -37.32 210.52 o -14 2 1 11.64 -218.28 203.75 o -13 2 1 549.86 707.24 235.98 o -12 2 1 137.18 -18.07 204.66 o -11 2 1 295.85 221.08 95.58 o -10 2 1 711.69 758.24 67.34 o -9 2 1 183.32 152.58 61.03 o -8 2 1 253.70 354.19 54.94 o -7 2 1 8054.37 8514.55 461.41 o -6 2 1 238.72 272.53 59.60 o -5 2 1 25796.86 27585.24 1209.17 o -4 2 1 5568.07 6370.49 303.34 o -3 2 1 1091.84 1148.61 50.27 o -2 2 1 11423.95 11069.21 178.04 o -1 2 1 26821.12 24872.21 446.47 o 0 2 1 824.04 839.44 27.31 o 1 2 1 30220.36 28942.57 523.95 o 2 2 1 1277.06 1401.20 49.60 o 3 2 1 28754.61 28851.18 1063.12 o 4 2 1 11463.01 11959.03 494.98 o 5 2 1 3448.04 3581.12 336.85 o 6 2 1 1494.25 1664.52 118.88 o 7 2 1 11724.01 12852.34 707.93 o 8 2 1 134.88 185.99 51.46 o 9 2 1 2613.97 2683.63 166.32 o 10 2 1 1316.12 1055.70 95.14 o 11 2 1 11.05 -5.45 104.37 o 12 2 1 146.66 112.68 76.73 o 13 2 1 390.04 87.39 117.32 o 14 2 1 0.28 244.39 179.52 o 15 2 1 169.87 281.79 351.89 o -14 3 1 67.32 0.00 327.59 o -13 3 1 6.47 66.37 187.12 o -12 3 1 333.40 314.36 129.25 o -11 3 1 235.28 248.07 96.71 o -10 3 1 199.85 180.78 96.18 o -9 3 1 1301.81 1396.07 128.21 o -8 3 1 1241.96 1385.12 93.05 o -7 3 1 669.18 578.92 67.59 o -6 3 1 5167.70 4916.66 142.11 o -5 3 1 673.00 636.36 67.56 o -4 3 1 3385.68 3702.49 220.18 o -3 3 1 6478.52 6221.85 152.73 o -2 3 1 3613.92 3424.40 79.62 o -1 3 1 16382.59 15736.46 280.43 o 0 3 1 25652.00 24093.84 441.67 o 1 3 1 349.91 391.29 26.83 o 2 3 1 11543.26 10906.86 391.32 o 3 3 1 5151.22 5305.82 111.62 o 4 3 1 23.16 187.87 77.09 o 5 3 1 3640.49 4264.89 191.17 o 6 3 1 4994.97 5455.36 259.97 o 7 3 1 1175.32 1247.76 106.54 o 8 3 1 3617.81 3684.81 246.25 o 9 3 1 365.80 348.49 95.45 o 10 3 1 565.75 481.38 106.44 o 11 3 1 598.54 751.36 134.56 o 12 3 1 82.30 234.88 180.32 o 13 3 1 20.61 236.03 180.87 o 14 3 1 168.92 283.17 353.97 o -13 4 1 75.42 -170.04 255.41 o -12 4 1 34.88 326.46 150.08 o -11 4 1 151.17 123.26 169.30 o -10 4 1 693.52 841.24 106.88 o -9 4 1 31.91 -8.17 70.45 o -8 4 1 1854.97 1934.22 123.92 o -7 4 1 1910.22 2079.81 119.83 o -6 4 1 18.57 87.40 53.66 o -5 4 1 867.63 991.98 51.83 o -4 4 1 3711.67 3743.89 201.74 o -3 4 1 121.45 211.38 36.11 o -2 4 1 9653.19 9679.16 481.48 o -1 4 1 2879.35 2556.20 63.79 o 0 4 1 1495.64 1360.65 57.07 o 1 4 1 9528.41 9399.81 218.04 o 2 4 1 1553.71 1630.68 82.33 o 3 4 1 379.08 316.82 53.22 o 4 4 1 5341.42 5968.01 236.79 o 5 4 1 626.59 694.52 41.39 o 6 4 1 2443.30 2692.70 158.61 o 7 4 1 1788.22 1903.81 103.98 o 8 4 1 41.05 21.41 45.30 o 9 4 1 912.88 972.35 188.74 o 10 4 1 544.29 616.34 86.84 o 11 4 1 6.65 -36.72 94.13 o 12 4 1 183.19 163.10 325.51 o 13 4 1 77.45 0.01 271.06 o -12 5 1 10.72 108.34 255.18 o -11 5 1 139.72 92.90 161.16 o -10 5 1 12.47 -160.04 113.95 o -9 5 1 753.43 774.12 82.27 o -8 5 1 52.50 103.68 103.14 o -7 5 1 1006.69 927.55 153.78 o -6 5 1 738.25 717.83 96.87 o -5 5 1 156.33 156.51 80.50 o -4 5 1 327.79 340.58 58.00 o -3 5 1 4886.42 4560.70 121.04 o -2 5 1 32.39 70.06 37.10 o -1 5 1 2916.35 3144.91 159.08 o 0 5 1 877.66 799.15 91.53 o 1 5 1 436.57 399.97 50.19 o 2 5 1 1082.80 1080.57 78.09 o 3 5 1 1606.39 1396.49 74.22 o 4 5 1 4.64 -49.68 49.97 o 5 5 1 3124.78 3343.66 170.88 o 6 5 1 366.15 424.68 48.42 o 7 5 1 152.85 326.40 97.18 o 8 5 1 332.27 48.90 102.79 o 9 5 1 78.79 127.80 109.27 o 10 5 1 47.56 89.65 166.63 o 11 5 1 199.87 369.21 219.02 o 12 5 1 6.04 -398.43 265.62 o -10 6 1 184.06 9.46 301.91 o -9 6 1 8.13 272.25 309.20 o -8 6 1 416.78 311.33 435.87 o -7 6 1 10.55 -27.27 143.36 o -6 6 1 40.85 76.57 109.79 o -5 6 1 181.98 135.00 98.55 o -4 6 1 688.59 523.21 68.90 o -3 6 1 65.26 -2.18 50.49 o -2 6 1 2333.96 2411.12 237.81 o -1 6 1 2.53 51.56 105.89 o 0 6 1 633.56 529.40 98.72 o 1 6 1 26.58 140.41 97.63 o 2 6 1 397.97 386.72 61.14 o 3 6 1 316.22 399.35 109.69 o 4 6 1 1763.08 1339.77 187.13 o 5 6 1 0.80 -21.42 97.87 o 6 6 1 567.20 730.10 136.14 o 7 6 1 13.92 125.06 153.15 o 8 6 1 4.53 -309.83 250.31 o 9 6 1 1.35 636.51 335.36 o 10 6 1 129.63 643.88 327.02 o -8 7 1 0.22 27.20 187.72 o -7 7 1 44.88 -309.64 206.43 o -6 7 1 0.42 387.28 354.34 o -5 7 1 64.27 40.20 251.92 o -4 7 1 10.16 136.78 150.09 o -3 7 1 462.81 275.26 222.16 o -2 7 1 13.78 57.62 195.68 o -1 7 1 742.27 443.85 258.88 o 0 7 1 0.01 183.33 205.53 o 1 7 1 0.57 -187.47 131.18 o 2 7 1 1.97 -81.70 203.62 o 3 7 1 484.86 -78.54 396.65 o 4 7 1 8.89 99.94 131.01 o 5 7 1 423.92 466.22 137.00 o 6 7 1 9.85 -81.80 132.32 o 7 7 1 62.13 -15.60 175.71 o 8 7 1 5.78 409.05 373.86 o -2 8 1 211.30 75.65 303.30 o 2 8 1 53.87 4142.13 753.74 o -14 0 2 28.64 -165.88 249.17 o -12 0 2 1375.64 1266.86 135.31 o -10 0 2 3489.90 3916.50 477.43 o -8 0 2 130.15 251.65 60.69 o -6 0 2 12619.38 12519.28 297.63 o -4 0 2 22797.47 22152.68 442.96 o -2 0 2 2607.11 2793.33 83.91 o 2 0 2 18072.95 18248.48 1709.14 o 4 0 2 4274.39 4587.21 575.07 o 6 0 2 1816.49 2273.10 251.45 o 8 0 2 9331.79 9846.39 1190.77 o 10 0 2 2714.02 2943.21 366.05 o 12 0 2 15.07 480.75 183.93 o 14 0 2 438.46 38.66 217.09 o -13 1 2 494.89 357.70 153.39 o -12 1 2 25.25 195.79 99.24 o -11 1 2 1760.34 1432.74 96.56 o -10 1 2 364.47 350.13 77.58 o -9 1 2 1821.63 2002.26 184.92 o -8 1 2 2290.65 2628.49 240.01 o -7 1 2 3002.29 2727.30 119.43 o -6 1 2 1830.63 1824.33 72.57 o -5 1 2 26189.64 25091.81 347.39 o -4 1 2 2213.32 2134.60 49.22 o -3 1 2 28093.52 26389.74 344.40 o -2 1 2 9993.73 10056.82 180.44 o -1 1 2 2718.59 2492.00 61.55 o 0 1 2 821.87 925.43 27.25 o 1 1 2 36259.82 34333.43 1301.58 o 2 1 2 17736.18 17873.27 938.77 o 3 1 2 63771.13 59263.09 5449.92 o 4 1 2 27.05 72.33 34.12 o 5 1 2 216.21 135.13 45.71 o 6 1 2 1300.09 1261.12 79.35 o 7 1 2 5725.44 5645.63 451.34 o 8 1 2 2.53 -56.18 55.63 o 9 1 2 6198.24 6047.98 387.01 o 10 1 2 23.10 38.06 57.85 o 11 1 2 348.77 294.15 78.83 o 12 1 2 179.93 222.21 93.89 o 13 1 2 32.51 179.17 135.25 o 14 1 2 82.19 148.48 227.30 o 15 1 2 189.65 -153.39 383.12 o -14 2 2 71.22 395.61 395.61 o -13 2 2 34.12 73.57 293.59 o -12 2 2 693.99 464.79 128.28 o -11 2 2 128.18 209.62 76.54 o -10 2 2 1268.99 1233.91 89.02 o -9 2 2 758.77 827.56 58.59 o -8 2 2 31.20 100.74 46.00 o -7 2 2 2648.09 2714.79 182.38 o -6 2 2 13218.92 12967.33 225.31 o -5 2 2 1.11 14.89 39.59 o -4 2 2 30625.73 29900.62 446.84 o -3 2 2 4660.05 4573.03 118.41 o -2 2 2 579.47 552.27 37.01 o -1 2 2 13231.87 12188.28 210.99 o 0 2 2 11638.70 11031.60 201.55 o 1 2 2 3852.28 4058.99 117.91 o 2 2 2 47530.13 47588.07 1842.09 o 3 2 2 4077.64 4501.53 268.80 o 4 2 2 14546.37 14849.24 839.36 o 5 2 2 8612.46 8381.92 332.17 o 6 2 2 2263.72 2506.19 148.15 o 7 2 2 1814.29 1599.08 122.24 o 8 2 2 5977.19 6465.67 441.22 o 9 2 2 0.93 -57.03 48.98 o 10 2 2 1692.79 1741.67 178.77 o 11 2 2 161.79 75.33 76.79 o 12 2 2 38.29 103.79 85.44 o 13 2 2 102.98 40.19 119.32 o 14 2 2 115.89 0.00 232.51 o 15 2 2 6.09 774.57 310.24 o -14 3 2 91.55 0.00 337.31 o -13 3 2 274.22 0.00 172.62 o -12 3 2 39.52 8.26 96.18 o -11 3 2 1239.02 1241.48 140.14 o -10 3 2 361.29 360.23 69.49 o -9 3 2 340.48 429.11 124.39 o -8 3 2 3629.83 3665.36 135.64 o -7 3 2 2651.74 2783.74 216.25 o -6 3 2 1380.07 1470.64 79.22 o -5 3 2 13066.11 12573.82 290.41 o -4 3 2 293.32 386.11 51.62 o -3 3 2 12796.89 12045.13 231.13 o -2 3 2 12327.48 12472.83 332.54 o -1 3 2 502.83 454.89 35.54 o 0 3 2 9156.79 9059.15 193.80 o 1 3 2 17008.29 16323.68 376.58 o 2 3 2 208.82 242.01 36.03 o 3 3 2 16449.78 15849.32 407.73 o 4 3 2 7123.81 7562.14 360.21 o 5 3 2 1616.68 1655.37 84.69 o 6 3 2 4818.15 5327.42 298.71 o 7 3 2 1780.55 2080.14 180.71 o 8 3 2 1198.37 1257.18 136.59 o 9 3 2 2984.45 3007.41 245.99 o 10 3 2 246.65 302.12 74.26 o 11 3 2 585.24 687.90 159.21 o 12 3 2 255.51 268.47 184.89 o 13 3 2 11.12 -38.18 135.29 o -13 4 2 35.79 42.41 82.94 o -12 4 2 254.94 254.31 131.43 o -11 4 2 19.28 -69.10 118.87 o -10 4 2 471.96 614.68 92.02 o -9 4 2 909.41 856.38 84.52 o -8 4 2 237.04 178.86 50.32 o -7 4 2 1393.38 1434.08 90.44 o -6 4 2 1848.43 2181.93 132.16 o -5 4 2 18.53 29.66 41.51 o -4 4 2 4458.00 4362.11 171.03 o -3 4 2 4130.28 3723.40 165.88 o -2 4 2 1986.48 1907.73 76.97 o -1 4 2 5975.69 5921.29 126.11 o 0 4 2 3636.99 3749.98 117.42 o 1 4 2 1320.82 1502.62 59.46 o 2 4 2 9908.17 10261.70 305.66 o 3 4 2 830.24 737.60 65.48 o 4 4 2 1980.69 2278.49 83.41 o 5 4 2 4246.57 4468.20 224.95 o 6 4 2 23.71 78.16 44.51 o 7 4 2 902.04 958.02 68.91 o 8 4 2 1170.37 1458.25 126.62 o 9 4 2 77.59 173.80 71.60 o 10 4 2 646.50 695.60 127.14 o 11 4 2 307.99 390.44 247.08 o 12 4 2 6.39 -10.99 192.95 o 13 4 2 131.32 -103.76 273.46 o -12 5 2 1.69 83.02 200.18 o -11 5 2 56.74 49.31 107.24 o -10 5 2 122.75 65.42 146.62 o -9 5 2 56.96 -51.57 86.89 o -8 5 2 858.95 804.17 188.08 o -7 5 2 112.46 166.32 46.79 o -6 5 2 784.12 867.04 60.44 o -5 5 2 879.41 793.89 78.76 o -4 5 2 601.62 1694.32 1040.99 o -3 5 2 583.62 505.99 50.61 o -2 5 2 3620.14 3321.61 108.83 o -1 5 2 25.24 -7.73 35.55 o 0 5 2 2602.19 2516.53 92.49 o 1 5 2 1067.78 1109.99 65.90 o 2 5 2 170.40 316.64 100.20 o 3 5 2 832.38 925.51 92.63 o 4 5 2 2015.01 1845.51 61.53 o 5 5 2 42.44 55.58 71.66 o 6 5 2 1714.31 2022.64 67.66 o 7 5 2 122.60 237.71 96.57 o 8 5 2 53.34 158.49 68.55 o 9 5 2 221.96 132.11 89.72 o 10 5 2 91.58 51.30 139.42 o 11 5 2 11.35 -123.91 194.10 o 12 5 2 128.02 -197.69 212.73 o -10 6 2 3.64 303.12 306.48 o -9 6 2 284.93 49.25 258.96 o -8 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