# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_F_calc_maximum 260.94 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6676 _cell_length_b 12.1397 _cell_length_c 13.2378 _cell_angle_alpha 65.482 _cell_angle_beta 89.765 _cell_angle_gamma 80.635 _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 7837.26 7848.65 245.50 o 2 0 0 4935.35 5068.84 161.40 o 3 0 0 16864.26 17479.84 545.74 o 4 0 0 6285.57 6334.38 204.61 o 5 0 0 2573.67 2620.95 92.12 o 6 0 0 1399.08 1340.76 54.18 o 7 0 0 6710.02 7062.62 232.43 o 8 0 0 1611.86 1668.51 38.43 o 9 0 0 9.17 15.41 6.93 o 10 0 0 283.95 313.06 15.00 o 11 0 0 728.12 843.04 25.55 o -10 1 0 645.60 644.95 24.15 o -9 1 0 54.37 58.24 11.14 o -8 1 0 230.58 216.77 17.28 o -7 1 0 2126.35 2032.35 44.01 o -6 1 0 2856.55 2861.39 58.33 o -5 1 0 1224.16 1236.75 24.78 o -4 1 0 3834.76 3644.05 121.82 o -3 1 0 5201.73 5253.75 84.69 o -2 1 0 365.50 365.07 8.63 o -1 1 0 299.51 338.53 7.07 o 0 1 0 18268.69 13072.16 426.69 o 1 1 0 18824.08 15585.96 2090.88 o 2 1 0 9718.91 10474.12 327.50 o 3 1 0 640.66 633.85 25.68 o 4 1 0 5139.25 5192.69 168.81 o 5 1 0 6271.01 6818.02 220.73 o 6 1 0 415.56 411.99 25.00 o 7 1 0 5114.35 5337.13 178.93 o 8 1 0 5407.23 5717.33 192.17 o 9 1 0 597.82 589.23 34.95 o 10 1 0 41.73 50.71 8.82 o 11 1 0 278.11 326.13 23.87 o -10 2 0 1284.46 1248.92 55.65 o -9 2 0 334.62 335.31 15.27 o -8 2 0 25.24 29.42 7.18 o -7 2 0 1471.93 1382.71 32.76 o -6 2 0 3718.37 3575.31 71.25 o -5 2 0 1253.71 1223.72 28.68 o -4 2 0 6341.78 6382.81 119.10 o -3 2 0 25781.76 26222.20 469.40 o -2 2 0 14972.29 15127.95 364.94 o -1 2 0 610.63 634.30 53.30 o 0 2 0 2013.88 2233.73 42.92 o 1 2 0 14249.78 14836.82 278.47 o 2 2 0 12370.27 13201.43 304.34 o 3 2 0 12.08 26.92 5.82 o 4 2 0 8378.57 8788.33 278.75 o 5 2 0 3863.78 3922.80 131.20 o 6 2 0 667.92 684.69 33.14 o 7 2 0 617.73 607.77 32.74 o 8 2 0 4049.20 4505.74 154.79 o 9 2 0 2394.64 2464.63 93.03 o 10 2 0 5.38 -9.73 11.76 o 11 2 0 194.95 239.88 14.23 o -10 3 0 1092.28 1108.38 51.18 o -9 3 0 792.33 870.41 43.77 o -8 3 0 335.74 296.22 24.83 o -7 3 0 1895.43 1909.96 74.31 o -6 3 0 356.11 360.06 30.54 o -5 3 0 2092.66 2002.09 74.42 o -4 3 0 450.43 417.02 22.73 o -3 3 0 17359.03 17886.40 559.37 o -2 3 0 19649.92 20217.18 474.25 o -1 3 0 1241.30 1303.46 27.14 o 0 3 0 576.58 578.61 24.56 o 1 3 0 2848.88 3124.63 60.23 o 2 3 0 23787.15 25460.55 542.67 o 3 3 0 511.44 520.93 16.66 o 4 3 0 6552.59 6749.16 159.88 o 5 3 0 6110.96 6003.18 174.44 o 6 3 0 1269.57 1268.70 36.83 o 7 3 0 135.77 142.35 11.06 o 8 3 0 446.14 478.72 20.33 o 9 3 0 2679.79 3012.80 110.05 o 10 3 0 663.81 629.83 37.27 o 11 3 0 80.45 90.54 17.64 o -10 4 0 243.89 242.84 23.70 o -9 4 0 1628.84 1664.30 69.16 o -8 4 0 507.14 510.56 32.18 o -7 4 0 972.25 896.82 42.47 o -6 4 0 4462.12 4359.67 148.79 o -5 4 0 1877.19 1848.94 69.79 o -4 4 0 227.93 226.10 16.80 o -3 4 0 6130.60 6541.79 152.10 o -2 4 0 15202.86 14817.45 333.90 o -1 4 0 9149.41 9744.60 184.04 o 0 4 0 734.86 787.62 23.81 o 1 4 0 3728.72 3878.44 74.47 o 2 4 0 6879.08 7474.85 146.01 o 3 4 0 9707.40 10491.94 197.81 o 4 4 0 1986.17 2085.27 54.04 o 5 4 0 9403.55 9583.35 225.91 o 6 4 0 4764.10 4975.85 121.87 o 7 4 0 60.05 56.55 8.66 o 8 4 0 48.06 65.66 9.85 o 9 4 0 2003.96 2195.33 84.26 o 10 4 0 1822.71 2027.14 80.14 o 11 4 0 77.98 79.74 17.53 o -9 5 0 838.17 841.39 43.21 o -8 5 0 569.18 531.77 32.52 o -7 5 0 21.92 22.56 13.35 o -6 5 0 3187.50 3164.19 112.71 o -5 5 0 3386.18 3476.03 120.91 o -4 5 0 999.94 1023.72 43.43 o -3 5 0 250.40 269.47 17.19 o -2 5 0 7545.81 7613.82 185.24 o -1 5 0 15450.38 16129.98 303.25 o 0 5 0 562.17 570.32 14.30 o 1 5 0 6728.74 7288.97 138.34 o 2 5 0 1137.67 1001.99 33.87 o 3 5 0 3381.57 3523.74 68.69 o 4 5 0 25.84 30.32 7.27 o 5 5 0 2426.42 2458.57 66.99 o 6 5 0 8847.55 8944.25 212.55 o 7 5 0 758.40 773.57 27.47 o 8 5 0 177.94 190.01 13.75 o 9 5 0 874.52 965.42 45.86 o 10 5 0 708.10 822.85 42.47 o 11 5 0 259.90 308.04 26.24 o -9 6 0 374.05 393.67 29.80 o -8 6 0 728.63 706.91 38.57 o -7 6 0 297.05 299.84 25.00 o -6 6 0 1258.75 1190.50 52.03 o -5 6 0 6135.63 6311.71 208.74 o -4 6 0 2165.41 2136.57 77.93 o -3 6 0 443.82 491.95 26.07 o -2 6 0 3669.28 3848.06 77.06 o -1 6 0 11535.66 11836.14 224.07 o 0 6 0 8544.49 8962.02 170.33 o 1 6 0 8.00 11.46 3.38 o 2 6 0 10359.62 10656.46 228.98 o 3 6 0 2963.94 3068.86 62.97 o 4 6 0 321.64 303.85 16.02 o 5 6 0 277.55 268.10 9.64 o 6 6 0 4990.61 4684.37 266.59 o 7 6 0 3716.67 3786.47 96.20 o 8 6 0 371.25 337.03 18.66 o 9 6 0 685.17 773.78 29.26 o 10 6 0 392.19 403.00 28.62 o -8 7 0 702.20 728.06 39.70 o -7 7 0 410.37 425.96 29.12 o -6 7 0 143.68 144.55 17.47 o -5 7 0 4583.39 4561.90 155.29 o -4 7 0 5861.84 6102.74 201.33 o -3 7 0 78.93 90.71 12.05 o -2 7 0 910.34 939.78 23.70 o -1 7 0 4409.01 4480.62 88.73 o 0 7 0 5542.04 5820.94 112.98 o 1 7 0 1645.09 1729.81 36.74 o 2 7 0 8491.21 8729.29 166.73 o 3 7 0 6734.92 6520.37 155.75 o 4 7 0 1006.05 1039.03 31.33 o 5 7 0 164.70 143.98 10.46 o 6 7 0 1999.62 2018.75 67.04 o 7 7 0 3916.33 4007.48 101.71 o 8 7 0 1230.30 1230.51 38.95 o 9 7 0 142.39 165.44 13.74 o 10 7 0 379.52 454.80 30.48 o -8 8 0 524.43 538.55 33.88 o -7 8 0 613.55 631.30 36.93 o -6 8 0 196.57 185.95 19.57 o -5 8 0 402.95 351.93 25.96 o -4 8 0 7482.15 7876.30 256.75 o -3 8 0 3822.56 4011.36 136.07 o -2 8 0 16.85 20.94 6.32 o -1 8 0 1694.90 1682.32 37.56 o 0 8 0 2799.37 2899.16 59.58 o 1 8 0 3547.03 3489.45 70.72 o 2 8 0 425.52 435.47 16.77 o 3 8 0 8850.96 8630.84 204.72 o 4 8 0 5657.31 5640.69 137.04 o 5 8 0 229.66 239.60 13.80 o 6 8 0 572.45 556.37 22.12 o 7 8 0 2859.27 2742.48 73.06 o 8 8 0 1916.96 2001.39 57.05 o 9 8 0 84.23 93.66 16.60 o 10 8 0 604.63 688.36 38.46 o -7 9 0 797.78 926.22 47.17 o -6 9 0 157.51 184.53 20.36 o -5 9 0 13.43 16.06 11.03 o -4 9 0 1140.52 1225.39 52.42 o -3 9 0 5586.41 5754.38 190.58 o -2 9 0 1534.13 1595.03 44.93 o -1 9 0 365.72 423.71 17.40 o 0 9 0 3669.35 3759.91 93.85 o 1 9 0 1439.30 1334.41 38.37 o 2 9 0 150.20 137.80 10.00 o 3 9 0 1794.47 1698.38 46.99 o 4 9 0 7825.05 7616.36 182.78 o 5 9 0 1691.33 1574.98 45.42 o 6 9 0 10.07 7.25 7.49 o 7 9 0 571.50 585.81 24.25 o 8 9 0 1152.90 1147.51 39.56 o 9 9 0 478.53 511.22 42.30 o -6 10 0 591.77 614.62 35.68 o -5 10 0 1.46 11.93 12.22 o -4 10 0 231.39 228.36 20.59 o -3 10 0 2043.20 2065.82 78.33 o -2 10 0 1448.82 1440.12 57.23 o -1 10 0 41.82 65.72 11.20 o 0 10 0 2288.31 2421.57 64.22 o 1 10 0 1238.86 1262.59 37.63 o 2 10 0 668.67 659.60 23.63 o 3 10 0 15.55 22.43 7.30 o 4 10 0 2624.20 2471.21 65.74 o 5 10 0 4891.20 4684.99 116.87 o 6 10 0 288.29 282.41 16.47 o 7 10 0 211.07 201.28 14.10 o 8 10 0 476.89 470.78 21.82 o 9 10 0 333.67 331.68 30.82 o -5 11 0 199.55 218.35 20.81 o -4 11 0 159.27 173.96 19.40 o -3 11 0 752.48 762.67 37.83 o -2 11 0 1077.37 1062.40 46.54 o -1 11 0 60.51 73.02 9.74 o 0 11 0 1330.13 1345.35 40.56 o 1 11 0 2913.35 2826.20 73.97 o 2 11 0 943.55 899.33 30.01 o 3 11 0 28.70 19.95 7.57 o 4 11 0 562.62 538.54 22.14 o 5 11 0 3077.87 2890.65 76.23 o 6 11 0 743.33 712.19 26.51 o 7 11 0 67.05 62.23 10.19 o 8 11 0 692.54 652.34 42.92 o -4 12 0 0.13 21.72 12.84 o -3 12 0 359.02 347.69 25.39 o -2 12 0 465.43 502.47 29.63 o -1 12 0 1162.92 1252.76 41.00 o 0 12 0 36.04 42.89 9.03 o 1 12 0 2471.35 2477.42 66.89 o 2 12 0 2315.82 2183.94 60.11 o 3 12 0 80.88 66.21 9.51 o 4 12 0 158.60 143.62 12.31 o 5 12 0 525.66 531.06 22.63 o 6 12 0 1121.14 1015.93 34.25 o 7 12 0 183.06 197.26 25.51 o -2 13 0 564.01 589.06 32.97 o -1 13 0 673.36 700.98 26.73 o 0 13 0 71.55 88.01 11.30 o 1 13 0 596.21 609.58 25.10 o 2 13 0 2577.36 2610.67 70.64 o 3 13 0 868.34 841.68 30.76 o 4 13 0 97.45 87.20 10.65 o 5 13 0 325.49 309.63 30.14 o 6 13 0 506.30 495.01 38.74 o 0 14 0 47.98 53.21 10.26 o 1 14 0 76.61 73.53 11.28 o 2 14 0 719.13 741.82 28.57 o 3 14 0 1358.88 1323.50 41.85 o 4 14 0 157.84 154.33 23.64 o -5 -13 1 2.15 -0.44 7.85 o -4 -13 1 1526.83 1375.39 43.20 o -3 -13 1 1715.17 1724.59 51.01 o -2 -13 1 198.63 196.10 14.79 o -1 -13 1 449.67 502.57 77.82 o 0 -13 1 944.65 971.06 33.55 o 1 -13 1 476.99 490.14 30.82 o 2 -13 1 17.70 20.08 13.18 o -7 -12 1 796.39 770.87 48.07 o -6 -12 1 314.43 296.50 17.45 o -5 -12 1 295.91 255.72 28.93 o -4 -12 1 282.80 269.04 16.40 o -3 -12 1 1967.88 1896.93 99.08 o -2 -12 1 1443.90 1362.19 41.99 o -1 -12 1 10.23 15.69 8.86 o 0 -12 1 1412.60 1455.17 44.25 o 1 -12 1 501.14 515.25 29.58 o 2 -12 1 264.85 279.26 23.02 o 3 -12 1 140.29 140.14 18.21 o -8 -11 1 1.93 0.16 8.48 o -7 -11 1 1218.39 1155.95 37.66 o -6 -11 1 1715.25 1589.57 47.46 o -5 -11 1 309.53 244.98 15.52 o -4 -11 1 7.23 11.61 7.96 o -3 -11 1 1130.44 1069.26 34.60 o -2 -11 1 1881.88 1833.56 52.06 o -1 -11 1 657.86 633.75 24.59 o 0 -11 1 791.33 826.38 29.02 o 1 -11 1 1181.90 1246.32 38.93 o 2 -11 1 1304.43 1392.05 57.40 o 3 -11 1 31.14 41.79 13.18 o 4 -11 1 784.83 783.37 40.15 o 5 -11 1 1602.48 1686.86 70.13 o -9 -10 1 314.41 332.40 21.32 o -8 -10 1 74.53 79.51 11.36 o -7 -10 1 444.05 422.31 20.46 o -6 -10 1 3026.65 2859.00 91.42 o -5 -10 1 1835.97 1647.05 47.73 o -4 -10 1 27.59 40.25 8.53 o -3 -10 1 820.45 758.97 40.44 o -2 -10 1 1632.44 1629.66 46.58 o -1 -10 1 626.46 639.65 23.78 o 0 -10 1 318.43 314.66 16.45 o 1 -10 1 2117.20 2164.71 59.10 o 2 -10 1 2595.38 2651.88 95.52 o 3 -10 1 153.07 162.76 17.42 o 4 -10 1 18.81 30.65 12.16 o 5 -10 1 841.77 833.25 41.74 o 6 -10 1 831.54 937.20 47.62 o -9 -9 1 709.19 716.72 28.54 o -8 -9 1 373.49 342.82 18.78 o -7 -9 1 2.11 3.61 7.91 o -6 -9 1 1117.15 1059.66 36.48 o -5 -9 1 4454.21 4154.76 104.48 o -4 -9 1 823.34 792.75 27.36 o -3 -9 1 204.73 199.58 27.94 o -2 -9 1 2286.94 2201.89 58.98 o -1 -9 1 2185.57 2264.98 60.23 o 0 -9 1 497.28 504.44 21.26 o 1 -9 1 2651.82 2761.98 71.89 o 2 -9 1 9381.32 9378.06 301.31 o 3 -9 1 1463.61 1389.85 57.23 o 4 -9 1 5.69 15.78 11.25 o 5 -9 1 525.82 546.87 32.97 o 6 -9 1 956.88 965.92 46.88 o 7 -9 1 432.76 471.60 32.52 o -10 -8 1 450.80 464.81 30.76 o -9 -8 1 1650.90 1698.64 50.86 o -8 -8 1 884.56 833.23 30.19 o -7 -8 1 15.73 21.70 8.67 o -6 -8 1 354.87 327.57 22.76 o -5 -8 1 2812.39 2675.36 70.34 o -4 -8 1 1692.16 1601.47 45.40 o -3 -8 1 358.18 345.06 15.92 o -2 -8 1 933.86 940.55 45.84 o -1 -8 1 3041.04 3144.89 79.49 o 0 -8 1 1039.38 979.01 74.68 o 1 -8 1 136.96 139.34 10.38 o 2 -8 1 3923.15 4006.55 135.33 o 3 -8 1 4270.42 4466.04 151.00 o 4 -8 1 401.90 423.81 27.48 o 5 -8 1 68.78 80.31 14.25 o 6 -8 1 713.51 773.93 40.66 o 7 -8 1 531.05 575.31 35.29 o -10 -7 1 8.88 27.54 13.52 o -9 -7 1 1377.00 1429.04 44.55 o -8 -7 1 2152.64 2181.42 60.91 o -7 -7 1 1691.62 1659.15 48.21 o -6 -7 1 54.87 66.96 19.45 o -5 -7 1 2477.57 2300.99 143.11 o -4 -7 1 7133.01 6572.11 379.19 o -3 -7 1 331.22 316.07 15.98 o -2 -7 1 5195.16 5354.23 129.17 o -1 -7 1 10320.70 10484.53 245.69 o 0 -7 1 2404.52 2436.87 97.36 o 1 -7 1 103.41 111.42 8.74 o 2 -7 1 1376.19 1278.49 49.88 o 3 -7 1 4672.18 4978.98 165.53 o 4 -7 1 2591.98 2464.18 89.52 o 5 -7 1 3.93 2.04 10.91 o 6 -7 1 918.11 891.78 43.43 o 7 -7 1 671.44 643.23 36.76 o 8 -7 1 113.91 126.51 19.40 o -10 -6 1 173.77 186.79 20.81 o -9 -6 1 424.01 437.21 29.41 o -8 -6 1 2991.64 2956.20 78.27 o -7 -6 1 2422.04 2325.51 63.13 o -6 -6 1 204.64 206.10 36.70 o -5 -6 1 1431.47 1451.99 41.47 o -4 -6 1 2175.20 2152.46 56.57 o -3 -6 1 3877.00 3920.42 96.25 o -2 -6 1 825.17 826.77 25.33 o -1 -6 1 13545.69 14047.66 325.83 o 0 -6 1 10432.24 10762.38 250.91 o 1 -6 1 1113.88 1132.73 32.05 o 2 -6 1 863.31 963.66 39.81 o 3 -6 1 4037.49 3924.78 132.05 o 4 -6 1 5341.68 5458.66 181.14 o 5 -6 1 207.75 213.09 18.72 o 6 -6 1 1017.96 951.84 44.39 o 7 -6 1 1168.86 1093.39 49.82 o 8 -6 1 457.37 460.34 31.22 o 9 -6 1 25.54 14.25 12.44 o -11 -5 1 759.83 877.14 45.86 o -10 -5 1 596.43 617.22 36.08 o -9 -5 1 201.55 194.15 20.30 o -8 -5 1 2037.05 2068.78 74.34 o -7 -5 1 4288.23 4321.89 108.42 o -6 -5 1 2149.97 2061.15 55.78 o -5 -5 1 1150.15 1174.24 40.33 o -4 -5 1 4477.92 4583.11 89.02 o -3 -5 1 8002.43 8591.35 202.24 o -2 -5 1 1818.26 1937.01 49.82 o -1 -5 1 5714.48 5880.22 138.95 o 0 -5 1 17928.99 18065.88 417.21 o 1 -5 1 11295.90 11755.24 273.51 o 2 -5 1 97.34 109.77 10.97 o 3 -5 1 2916.82 3233.36 110.05 o 4 -5 1 4572.96 4762.44 158.63 o 5 -5 1 3022.72 2854.23 101.68 o 6 -5 1 619.41 618.12 34.44 o 7 -5 1 1628.39 1672.78 68.49 o 8 -5 1 1000.04 934.65 46.20 o 9 -5 1 50.79 39.19 15.38 o -11 -4 1 1006.01 1084.57 52.88 o -10 -4 1 365.03 360.07 28.39 o -9 -4 1 144.37 145.17 18.55 o -8 -4 1 136.68 169.59 12.91 o -7 -4 1 2899.46 2980.68 77.34 o -6 -4 1 5268.95 5418.12 132.12 o -5 -4 1 54.14 73.80 7.99 o -4 -4 1 6143.79 6447.22 153.53 o -3 -4 1 10274.57 10917.61 254.13 o -2 -4 1 4699.92 4975.08 118.02 o -1 -4 1 37.31 43.71 4.58 o 0 -4 1 16782.09 17879.69 412.12 o 1 -4 1 22077.62 22547.63 519.55 o 2 -4 1 2249.28 2200.59 75.50 o 3 -4 1 535.32 525.94 25.28 o 4 -4 1 3887.47 3827.84 129.22 o 5 -4 1 3049.17 3266.05 113.90 o 6 -4 1 220.38 214.28 19.23 o 7 -4 1 1488.91 1557.07 63.79 o 8 -4 1 2556.92 2532.27 95.46 o 9 -4 1 306.17 249.34 23.58 o -11 -3 1 575.71 701.26 41.00 o -10 -3 1 1549.44 1825.13 74.93 o -9 -3 1 133.74 177.18 19.91 o -8 -3 1 5.85 17.96 9.33 o -7 -3 1 946.49 1013.58 32.09 o -6 -3 1 3641.43 3724.70 93.16 o -5 -3 1 1939.84 2041.79 53.60 o -4 -3 1 3280.60 3514.73 86.32 o -3 -3 1 8706.62 8768.50 204.91 o -2 -3 1 6010.28 6407.93 150.30 o -1 -3 1 5883.62 6303.72 147.62 o 0 -3 1 8454.93 8761.50 203.29 o 1 -3 1 16589.20 17855.63 411.48 o 2 -3 1 11390.62 11462.78 359.73 o 3 -3 1 2732.32 3055.44 102.76 o 4 -3 1 2568.19 2506.60 87.83 o 5 -3 1 2927.68 2974.52 104.34 o 6 -3 1 2967.90 2784.78 99.59 o 7 -3 1 137.69 129.39 16.85 o 8 -3 1 2147.08 2084.20 80.19 o 9 -3 1 2327.94 2255.84 86.58 o 10 -3 1 177.32 161.12 20.59 o -11 -2 1 80.09 100.89 17.59 o -10 -2 1 1745.71 1970.25 79.74 o -9 -2 1 1353.94 1554.58 64.98 o -8 -2 1 146.48 145.34 17.70 o -7 -2 1 1650.93 1675.72 47.09 o -6 -2 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