# # 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 217.91 _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 9.3378 _cell_length_b 10.1665 _cell_length_c 13.9711 _cell_angle_alpha 95.514 _cell_angle_beta 103.371 _cell_angle_gamma 98.334 _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 7801.92 6846.68 187.03 o 2 0 0 22030.46 23095.43 620.05 o 3 0 0 22333.50 23033.60 620.21 o 4 0 0 4061.98 4054.14 115.34 o 5 0 0 139.93 152.64 12.08 o 6 0 0 4928.18 4987.92 186.93 o 7 0 0 9205.13 9379.61 264.00 o 8 0 0 1444.80 1339.09 50.89 o 9 0 0 680.69 661.33 34.44 o 10 0 0 1068.26 1011.30 81.92 o 11 0 0 190.25 189.08 30.83 o -11 1 0 36.51 31.68 22.60 o -10 1 0 267.13 303.56 24.57 o -9 1 0 780.55 766.74 51.71 o -8 1 0 773.46 713.36 33.95 o -7 1 0 570.82 588.00 28.59 o -6 1 0 9231.09 9253.79 210.09 o -5 1 0 8810.52 9615.15 343.64 o -4 1 0 74.46 78.24 6.24 o -3 1 0 3538.64 3563.34 140.21 o -2 1 0 7923.98 9002.94 200.59 o -1 1 0 1450.80 1697.30 64.72 o 0 1 0 8973.88 8820.07 341.61 o 1 1 0 30095.91 28822.72 1504.98 o 2 1 0 14135.88 15402.21 340.86 o 3 1 0 1883.82 1940.99 51.83 o 4 1 0 3376.39 3444.22 81.00 o 5 1 0 5409.29 5494.96 269.93 o 6 1 0 63.78 65.16 10.95 o 7 1 0 5214.88 5139.22 150.66 o 8 1 0 3263.87 3446.75 107.39 o 9 1 0 453.66 390.38 26.99 o 10 1 0 553.32 557.14 32.97 o 11 1 0 302.79 298.83 27.14 o -11 2 0 914.75 911.88 58.98 o -10 2 0 13.91 -0.35 18.25 o -9 2 0 819.51 793.71 49.32 o -8 2 0 1272.09 1272.49 64.68 o -7 2 0 872.87 883.31 48.14 o -6 2 0 814.70 869.69 30.36 o -5 2 0 23768.34 26697.91 1086.72 o -4 2 0 8270.84 9192.19 248.81 o -3 2 0 1259.33 1462.09 43.36 o -2 2 0 3412.35 1935.17 79.56 o -1 2 0 4197.09 4554.51 123.74 o 0 2 0 2154.58 2250.22 65.75 o 1 2 0 11818.62 13420.54 534.93 o 2 2 0 20774.73 21800.76 482.01 o 3 2 0 11343.63 11438.30 632.01 o 4 2 0 1335.65 1470.29 37.79 o 5 2 0 4546.41 4784.93 111.95 o 6 2 0 1071.02 1010.43 63.14 o 7 2 0 1.97 3.79 10.63 o 8 2 0 1819.60 1790.37 63.25 o 9 2 0 2480.92 2441.80 159.94 o 10 2 0 70.24 67.52 17.21 o 11 2 0 201.35 244.87 44.74 o -11 3 0 1975.83 1863.39 95.88 o -10 3 0 961.00 1003.81 61.83 o -9 3 0 31.05 36.99 18.21 o -8 3 0 860.19 859.49 50.68 o -7 3 0 3084.50 3226.18 134.71 o -6 3 0 746.36 851.06 30.51 o -5 3 0 3002.86 3076.70 100.82 o -4 3 0 21227.62 22986.05 614.63 o -3 3 0 11107.45 12386.16 332.70 o -2 3 0 459.94 451.72 16.61 o -1 3 0 3336.98 3377.80 92.92 o 0 3 0 13311.07 14092.82 402.41 o 1 3 0 1058.32 1049.87 31.70 o 2 3 0 10107.53 10359.68 230.82 o 3 3 0 26227.74 27312.93 602.79 o 4 3 0 3490.35 3677.58 109.70 o 5 3 0 859.61 866.79 26.49 o 6 3 0 4281.82 4510.58 107.94 o 7 3 0 923.24 871.54 37.28 o 8 3 0 126.38 121.67 21.06 o 9 3 0 1284.91 1334.85 53.08 o 10 3 0 1189.28 1256.25 71.13 o -11 4 0 304.20 323.84 36.95 o -10 4 0 2788.13 2701.77 123.57 o -9 4 0 2282.40 2228.08 104.57 o -8 4 0 52.58 51.91 17.20 o -7 4 0 1471.64 1433.09 70.12 o -6 4 0 2253.32 2323.53 141.93 o -5 4 0 953.50 936.01 32.69 o -4 4 0 4871.56 5049.76 140.55 o -3 4 0 12883.77 13643.91 367.13 o -2 4 0 15386.18 16333.08 436.81 o -1 4 0 955.82 960.00 30.30 o 0 4 0 5556.93 5712.53 155.83 o 1 4 0 4348.72 4600.16 125.61 o 2 4 0 105.76 105.39 6.73 o 3 4 0 5561.04 5427.38 124.45 o 4 4 0 9135.33 9356.49 211.42 o 5 4 0 1709.98 1715.51 58.65 o 6 4 0 545.18 543.18 21.53 o 7 4 0 999.03 878.76 80.06 o 8 4 0 457.25 276.05 25.36 o 9 4 0 2.60 -2.71 6.92 o 10 4 0 774.12 822.36 68.06 o -11 5 0 157.64 159.37 28.52 o -10 5 0 704.30 733.16 52.83 o -9 5 0 3426.57 3375.42 146.74 o -8 5 0 2322.62 2342.52 106.59 o -7 5 0 6.13 2.56 6.76 o -6 5 0 2133.64 2090.25 65.02 o -5 5 0 5265.59 5747.67 160.85 o -4 5 0 468.39 504.36 21.29 o -3 5 0 8390.27 9180.40 249.96 o -2 5 0 27169.55 28817.78 768.96 o -1 5 0 423.00 370.86 16.13 o 0 5 0 929.79 1005.14 31.46 o 1 5 0 1350.71 1201.29 36.79 o 2 5 0 1903.56 1904.48 47.41 o 3 5 0 250.87 250.90 12.82 o 4 5 0 3088.05 2959.77 72.33 o 5 5 0 6721.87 6492.33 191.10 o 6 5 0 621.59 667.31 32.77 o 7 5 0 377.79 345.52 37.87 o 8 5 0 469.64 466.27 48.27 o 9 5 0 175.92 170.48 35.32 o -11 6 0 652.92 614.28 49.23 o -10 6 0 272.72 280.53 34.14 o -9 6 0 752.70 697.66 48.31 o -8 6 0 5203.93 5218.40 212.07 o -7 6 0 2436.76 2468.63 109.35 o -6 6 0 309.44 333.64 19.98 o -5 6 0 2013.61 1993.67 72.45 o -4 6 0 1255.50 1353.66 45.08 o -3 6 0 169.23 172.27 11.97 o -2 6 0 3356.63 3362.96 96.52 o -1 6 0 13173.69 13734.42 371.50 o 0 6 0 2926.05 2825.51 121.94 o 1 6 0 794.88 759.13 43.88 o 2 6 0 2343.29 2166.21 175.66 o 3 6 0 1939.80 1818.68 62.47 o 4 6 0 6.15 6.74 10.19 o 5 6 0 3187.19 3139.09 100.58 o 6 6 0 2563.47 2535.77 85.66 o 7 6 0 292.06 314.97 38.57 o 8 6 0 326.21 329.37 40.55 o 9 6 0 274.90 314.67 44.06 o -10 7 0 1085.80 1206.76 71.79 o -9 7 0 622.92 605.02 45.33 o -8 7 0 813.42 801.17 50.77 o -7 7 0 9444.97 4481.56 187.59 o -6 7 0 3201.05 3399.81 101.91 o -5 7 0 602.42 569.96 41.88 o -4 7 0 1856.07 1891.75 60.27 o -3 7 0 2578.26 2716.22 81.42 o -2 7 0 934.54 1029.23 36.75 o -1 7 0 3886.28 4170.16 119.89 o 0 7 0 8447.28 8459.33 341.79 o 1 7 0 4691.66 4922.38 205.67 o 2 7 0 291.20 248.85 19.06 o 3 7 0 1453.44 1481.79 55.01 o 4 7 0 1157.48 1160.88 46.84 o 5 7 0 69.74 71.87 14.59 o 6 7 0 1154.74 1183.28 74.73 o 7 7 0 1585.07 1538.80 91.45 o 8 7 0 111.36 102.11 29.84 o -10 8 0 337.14 356.49 39.32 o -9 8 0 856.53 823.59 54.50 o -8 8 0 346.66 358.42 34.93 o -7 8 0 1197.21 1084.72 179.30 o -6 8 0 7578.96 8067.57 226.54 o -5 8 0 2303.44 2452.04 77.32 o -4 8 0 655.40 685.21 32.78 o -3 8 0 2009.97 2028.72 64.76 o -2 8 0 2489.96 2656.18 120.50 o -1 8 0 63.91 63.41 16.85 o 0 8 0 5261.49 5346.14 224.58 o 1 8 0 7024.08 6956.51 286.58 o 2 8 0 788.94 782.41 36.87 o 3 8 0 675.57 668.72 34.28 o 4 8 0 1472.86 1574.41 59.97 o 5 8 0 135.81 133.52 18.13 o 6 8 0 0.06 10.97 19.61 o 7 8 0 412.07 378.56 44.41 o -9 9 0 280.06 304.14 34.62 o -8 9 0 508.87 556.84 43.53 o -7 9 0 447.60 398.16 25.42 o -6 9 0 1009.67 1036.37 41.58 o -5 9 0 3790.82 4073.39 121.42 o -4 9 0 3006.25 3139.30 141.51 o -3 9 0 32.52 36.11 17.77 o -2 9 0 1733.29 1877.38 93.51 o -1 9 0 1240.61 1305.09 71.22 o 0 9 0 27.87 20.45 17.64 o 1 9 0 1582.41 1606.64 84.12 o 2 9 0 3046.02 3048.91 101.28 o 3 9 0 471.94 398.94 34.12 o 4 9 0 33.86 32.73 14.41 o 5 9 0 422.76 416.43 29.98 o 6 9 0 209.17 212.60 36.07 o 7 9 0 18.41 43.22 27.12 o -9 10 0 41.92 50.68 22.42 o -7 10 0 737.76 837.06 56.56 o -6 10 0 140.90 190.79 27.43 o -5 10 0 1059.40 998.11 60.47 o -4 10 0 3517.98 3699.87 165.52 o -3 10 0 1364.93 1446.92 80.13 o -2 10 0 7.33 7.11 16.24 o -1 10 0 1248.51 1152.43 66.65 o 0 10 0 897.56 943.12 60.16 o 1 10 0 27.74 36.68 19.48 o 2 10 0 889.23 878.86 42.75 o 3 10 0 2348.37 2437.14 87.05 o 4 10 0 208.97 240.36 23.97 o 5 10 0 108.70 130.89 20.60 o 6 10 0 129.41 156.52 35.15 o -7 11 0 505.84 572.60 48.22 o -6 11 0 731.18 773.00 56.17 o -5 11 0 166.13 184.61 28.61 o -4 11 0 1189.17 1158.18 71.22 o -3 11 0 3650.44 3884.00 176.27 o -2 11 0 609.86 572.42 47.04 o -1 11 0 63.92 38.31 20.36 o 0 11 0 942.81 952.38 62.27 o 1 11 0 519.50 504.80 45.99 o 2 11 0 8.83 -0.94 12.77 o 3 11 0 980.89 899.25 106.74 o 4 11 0 1118.72 1079.32 51.37 o -6 12 0 376.88 374.92 40.50 o -5 12 0 510.78 510.11 46.91 o -4 12 0 128.20 138.71 28.96 o -3 12 0 648.60 669.40 51.74 o -2 12 0 2325.66 2469.16 124.23 o -1 12 0 576.29 580.71 49.10 o 0 12 0 112.65 98.73 27.86 o 1 12 0 284.07 306.68 38.44 o 2 12 0 334.80 397.47 43.62 o -3 13 0 23.86 -4.39 22.34 o -2 13 0 723.55 797.35 60.12 o -1 13 0 1146.82 1144.27 74.73 o 0 -13 1 339.42 410.41 45.68 o 1 -13 1 99.21 73.19 29.14 o 2 -13 1 1293.10 1308.12 80.96 o 3 -13 1 536.95 521.08 49.94 o -3 -12 1 547.37 577.47 52.57 o -2 -12 1 19.04 38.66 25.36 o -1 -12 1 188.10 189.74 32.82 o 0 -12 1 773.55 823.64 60.69 o 1 -12 1 502.30 495.85 46.60 o 2 -12 1 119.36 117.29 28.26 o 3 -12 1 1450.32 1522.13 86.44 o 4 -12 1 990.26 1030.67 67.31 o 5 -12 1 17.49 37.47 22.51 o 6 -12 1 762.68 827.24 58.93 o -4 -11 1 22.29 8.10 12.39 o -3 -11 1 1273.99 1233.70 75.69 o -1 -11 1 26.39 15.00 11.83 o 0 -11 1 668.21 650.09 49.80 o 1 -11 1 1292.58 1277.10 75.26 o 2 -11 1 651.98 634.07 48.31 o 3 -11 1 398.93 368.29 37.65 o 4 -11 1 2228.44 2164.71 108.60 o 5 -11 1 691.73 717.89 51.95 o 6 -11 1 0.03 3.82 17.95 o 7 -11 1 547.68 447.01 40.81 o -6 -10 1 58.23 58.76 27.34 o -5 -10 1 909.00 961.23 46.47 o -4 -10 1 525.55 560.76 34.03 o -3 -10 1 98.99 95.84 17.32 o -2 -10 1 2316.97 2081.53 197.02 o -1 -10 1 1069.87 1080.86 66.61 o 0 -10 1 25.22 39.76 20.05 o 1 -10 1 630.79 629.55 47.57 o 2 -10 1 2342.48 2313.64 111.41 o 3 -10 1 645.66 595.85 44.10 o 4 -10 1 435.58 439.33 38.26 o 5 -10 1 2236.17 2343.13 113.43 o 6 -10 1 1064.98 1089.33 64.64 o 7 -10 1 0.93 3.06 10.50 o 8 -10 1 704.08 721.35 52.22 o -7 -9 1 547.17 517.09 52.39 o -6 -9 1 119.91 134.84 29.58 o -5 -9 1 455.97 429.43 31.31 o -4 -9 1 1304.48 1283.81 52.85 o -3 -9 1 1490.10 1511.80 58.56 o -2 -9 1 508.51 491.06 29.61 o -1 -9 1 4036.02 3951.13 174.07 o 0 -9 1 2424.68 2514.70 118.48 o 1 -9 1 53.71 55.29 17.82 o 2 -9 1 1444.94 1397.16 73.68 o 3 -9 1 4858.06 5350.35 226.64 o 4 -9 1 1065.25 1090.11 42.69 o 5 -9 1 1007.70 969.51 39.99 o 6 -9 1 2613.88 2828.57 111.79 o 7 -9 1 1136.11 457.28 35.54 o 8 -9 1 2.27 0.22 17.42 o 9 -9 1 691.60 745.22 53.80 o -8 -8 1 2.26 -0.04 25.19 o -7 -8 1 724.13 808.41 61.96 o -6 -8 1 650.72 702.67 37.85 o -5 -8 1 44.81 38.60 14.00 o -4 -8 1 185.49 176.28 18.56 o -3 -8 1 2108.83 2100.68 72.56 o -2 -8 1 1185.11 1185.66 46.86 o -1 -8 1 654.46 587.60 42.92 o 0 -8 1 4471.18 4441.37 188.95 o 1 -8 1 1900.72 1936.54 92.72 o 2 -8 1 1.99 10.59 9.59 o 3 -8 1 2032.33 2136.68 68.37 o 4 -8 1 5203.01 5272.62 151.21 o 5 -8 1 68.65 66.76 12.16 o 6 -8 1 1473.72 1449.43 51.60 o 7 -8 1 1852.34 1850.88 89.47 o 8 -8 1 160.75 193.29 27.60 o 9 -8 1 34.70 58.84 22.38 o 10 -8 1 253.60 298.26 36.25 o -8 -7 1 748.47 791.69 63.54 o -7 -7 1 60.83 78.37 25.71 o -6 -7 1 2313.69 2269.96 79.46 o -5 -7 1 1540.08 1565.55 58.39 o -4 -7 1 57.93 70.28 13.36 o -3 -7 1 515.67 509.82 26.73 o -2 -7 1 5918.88 5609.63 325.44 o -1 -7 1 2465.90 2494.56 112.42 o 0 -7 1 1050.10 1020.77 58.73 o 1 -7 1 8487.00 8521.04 392.27 o 2 -7 1 3644.97 3539.73 103.40 o 3 -7 1 15.49 12.47 7.93 o 4 -7 1 3019.45 3100.51 92.51 o 5 -7 1 3606.80 3613.82 106.79 o 6 -7 1 875.76 842.00 34.32 o 8 -7 1 2392.89 2524.31 115.76 o 9 -7 1 450.42 461.58 42.13 o 10 -7 1 91.97 116.42 26.24 o -9 -6 1 49.57 73.24 29.40 o -8 -6 1 984.70 1008.02 70.34 o -7 -6 1 1253.80 1352.97 80.30 o -6 -6 1 156.92 176.06 18.55 o -5 -6 1 4182.52 4250.66 130.92 o -4 -6 1 3495.67 3413.39 106.38 o -3 -6 1 149.47 131.46 16.90 o -2 -6 1 2503.41 2676.14 108.40 o -1 -6 1 11517.38 13074.50 579.97 o 0 -6 1 3109.90 2934.82 121.70 o 1 -6 1 3415.63 3602.43 104.36 o 2 -6 1 10292.21 10624.11 289.07 o 3 -6 1 4577.46 4885.48 137.83 o 4 -6 1 146.79 156.43 14.66 o 5 -6 1 2850.26 3122.12 92.67 o 6 -6 1 4939.09 5298.70 210.85 o 8 -6 1 1437.70 1396.41 73.72 o 9 -6 1 3005.26 3127.89 138.79 o 10 -6 1 476.87 479.57 43.92 o 11 -6 1 136.32 149.24 29.75 o -10 -5 1 331.95 387.38 47.13 o -9 -5 1 31.96 37.52 23.56 o -8 -5 1 61.80 70.91 25.85 o -7 -5 1 1181.82 1196.53 72.89 o -6 -5 1 1471.43 1450.83 54.35 o -5 -5 1 4.38 19.32 7.64 o -4 -5 1 5421.94 5595.39 148.46 o -3 -5 1 4975.81 5244.01 121.24 o -2 -5 1 440.07 489.84 16.35 o -1 -5 1 3981.31 4470.94 158.32 o 0 -5 1 11042.10 11853.25 319.92 o 1 -5 1 3640.98 3525.28 100.31 o 2 -5 1 2752.29 2721.03 78.73 o 3 -5 1 10343.68 10725.55 290.88 o 4 -5 1 4522.81 5010.02 140.52 o 6 -5 1 2541.67 2678.78 80.22 o 7 -5 1 4289.40 4420.17 180.09 o 8 -5 1 503.29 472.37 38.75 o 9 -5 1 1009.94 1034.83 60.73 o 10 -5 1 1618.32 1617.35 85.74 o 11 -5 1 100.83 125.24 26.94 o -10 -4 1 686.03 662.95 59.46 o -9 -4 1 651.69 382.95 31.90 o -8 -4 1 182.73 175.24 17.76 o -7 -4 1 504.90 519.05 26.77 o -6 -4 1 2719.08 2881.07 72.52 o -5 -4 1 2195.80 1985.52 65.55 o -4 -4 1 303.70 294.94 13.33 o -3 -4 1 7581.07 7549.96 171.00 o -2 -4 1 7705.22 8009.47 235.24 o -1 -4 1 487.77 541.40 47.22 o 0 -4 1 5072.24 5159.85 142.38 o 1 -4 1 13839.25 14392.04 385.96 o 2 -4 1 6307.66 6644.44 181.30 o 3 -4 1 2506.35 2551.61 73.82 o 4 -4 1 10497.67 10747.74 402.74 o 5 -4 1 3484.56 3907.32 111.04 o 6 -4 1 26.68 18.34 6.86 o 7 -4 1 3094.38 3051.76 129.05 o 8 -4 1 3141.89 3119.25 134.45 o 9 -4 1 331.01 287.81 30.63 o 10 -4 1 655.13 586.90 46.34 o 11 -4 1 862.27 819.34 57.83 o -11 -3 1 416.03 431.33 31.35 o -10 -3 1 7.50 1.58 15.09 o -9 -3 1 1314.67 1389.29 54.70 o -8 -3 1 1730.03 1727.66 105.09 o -7 -3 1 30.75 33.45 11.56 o -6 -3 1 423.67 470.82 19.69 o -5 -3 1 5371.88 5756.91 133.50 o -4 -3 1 4943.34 5017.58 116.14 o -3 -3 1 2480.44 2545.48 77.01 o -2 -3 1 9567.75 10055.61 224.60 o -1 -3 1 12891.96 13150.78 459.52 o 0 -3 1 1687.39 1765.02 52.36 o 1 -3 1 4403.61 4436.25 121.30 o 2 -3 1 15064.23 15857.60 424.13 o 3 -3 1 3605.90 1792.43 74.90 o 4 -3 1 2696.33 2933.93 96.95 o 5 -3 1 8862.76 9080.06 247.05 o 6 -3 1 2905.21 2805.13 289.98 o 7 -3 1 27.68 28.13 14.39 o 8 -3 1 2561.72 2612.69 115.67 o 9 -3 1 3098.40 3078.66 134.49 o 10 -3 1 350.75 371.89 36.82 o 11 -3 1 595.27 633.06 50.42 o -11 -2 1 624.83 690.75 39.07 o -10 -2 1 739.45 764.49 51.60 o -9 -2 1 29.28 31.67 14.50 o -8 -2 1 2183.31 2329.22 77.48 o -7 -2 1 2898.23 2743.91 86.26 o -6 -2 1 610.11 642.19 24.58 o -5 -2 1 676.03 727.07 23.60 o -4 -2 1 11802.07 12675.11 283.65 o -3 -2 1 9659.81 10220.13 228.41 o -2 -2 1 485.98 491.57 18.59 o -1 -2 1 8813.85 9301.77 339.57 o 0 -2 1 11540.55 11020.89 427.53 o 1 -2 1 14317.31 14588.66 390.36 o 2 -2 1 8626.94 8786.28 468.27 o 3 -2 1 17545.34 18574.06 496.00 o 4 -2 1 8335.14 9012.55 224.77 o 5 -2 1 2140.47 2075.39 58.97 o 6 -2 1 8063.74 8305.17 233.24 o 7 -2 1 1361.44 1413.52 51.50 o 8 -2 1 14.47 24.53 12.01 o 9 -2 1 1446.53 1451.47 57.03 o 10 -2 1 1617.22 1571.23 82.01 o 11 -2 1 172.79 157.00 29.27 o -11 -1 1 59.44 48.64 17.12 o -10 -1 1 634.21 652.39 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