# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 346.96 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8395 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.1065 _cell_length_b 9.8767 _cell_length_c 12.4936 _cell_angle_alpha 98.638 _cell_angle_beta 99.295 _cell_angle_gamma 113.606 _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 44909.95 49574.43 879.11 o 2 0 0 3991.37 3634.22 68.83 o 3 0 0 4855.64 4673.70 89.63 o 4 0 0 3435.40 3113.52 97.63 o 5 0 0 5408.95 5928.04 169.64 o 6 0 0 6126.02 6419.67 184.97 o 7 0 0 1233.48 1376.25 59.45 o 8 0 0 5.49 74.28 31.51 o -8 1 0 46.93 96.34 26.56 o -7 1 0 3565.02 3631.15 115.83 o -6 1 0 4.40 -4.05 14.86 o -5 1 0 14493.53 14928.49 369.22 o -4 1 0 17448.78 17353.92 316.97 o -3 1 0 16094.12 15872.13 288.29 o -2 1 0 2255.95 2320.62 65.44 o -1 1 0 19987.10 23170.80 585.33 o 0 1 0 10677.27 10268.18 184.37 o 1 1 0 44.60 47.70 3.38 o 2 1 0 6084.26 6611.92 123.73 o 3 1 0 6.19 26.07 17.56 o 4 1 0 1957.81 1985.72 67.59 o 5 1 0 1152.76 1369.13 56.30 o 6 1 0 3524.80 3598.22 85.43 o 7 1 0 5097.68 5724.78 175.83 o 8 1 0 488.60 321.01 40.97 o -9 2 0 113.88 141.36 35.56 o -8 2 0 553.59 717.69 47.73 o -7 2 0 10.81 8.38 67.53 o -6 2 0 4217.79 4321.40 151.50 o -5 2 0 21345.22 22188.46 467.24 o -4 2 0 448.56 443.08 23.87 o -3 2 0 226.51 200.81 13.96 o -2 2 0 8069.16 8436.57 221.50 o -1 2 0 86.60 69.27 8.10 o 0 2 0 968.32 1036.84 77.07 o 1 2 0 2913.74 2830.10 136.76 o 2 2 0 9627.02 9558.08 255.05 o 3 2 0 21074.45 20887.41 541.00 o 4 2 0 6011.43 6444.63 184.13 o 5 2 0 4718.32 5106.29 154.67 o 6 2 0 4719.71 5617.81 174.02 o 7 2 0 1105.37 1106.86 64.84 o -9 3 0 573.39 615.03 47.73 o -8 3 0 789.86 758.72 47.73 o -7 3 0 567.20 634.06 77.89 o -6 3 0 4947.54 5383.80 111.78 o -5 3 0 1065.48 991.31 41.89 o -4 3 0 1331.48 1175.82 45.05 o -3 3 0 273.84 253.04 18.46 o -2 3 0 268.48 270.94 11.45 o -1 3 0 20647.14 21085.10 439.99 o 0 3 0 12964.68 10766.97 630.55 o 1 3 0 79.03 41.47 10.13 o 2 3 0 24777.68 24428.03 440.43 o 3 3 0 5579.01 5187.11 151.63 o 4 3 0 196.28 158.92 22.51 o 5 3 0 140.91 188.62 20.22 o 6 3 0 13.06 45.76 18.30 o 7 3 0 2091.26 1946.72 90.08 o -9 4 0 1715.51 1624.97 76.56 o -8 4 0 118.59 187.73 29.26 o -7 4 0 3461.48 3473.29 85.46 o -6 4 0 179.32 266.52 26.11 o -5 4 0 190.02 146.32 19.36 o -4 4 0 778.18 661.57 33.78 o -3 4 0 2457.12 2720.65 46.56 o -2 4 0 7060.18 6531.79 126.80 o -1 4 0 2055.52 1840.03 31.51 o 0 4 0 817.83 705.23 25.35 o 1 4 0 5.63 -5.85 5.85 o 3 4 0 1586.30 1586.04 63.96 o 4 4 0 2618.47 2643.52 97.32 o 5 4 0 10.30 -17.81 36.01 o 6 4 0 115.17 118.20 25.21 o -9 5 0 637.53 537.15 41.87 o -8 5 0 1079.71 895.27 68.90 o -7 5 0 1545.19 1518.16 113.50 o -6 5 0 3760.32 4032.24 88.76 o -5 5 0 360.79 362.53 17.48 o -4 5 0 562.27 576.91 18.99 o -3 5 0 1029.00 916.22 38.94 o -2 5 0 2584.39 2369.99 67.62 o -1 5 0 1132.19 981.32 40.93 o 0 5 0 1887.17 1950.44 85.92 o 1 5 0 2168.35 1885.60 35.53 o 2 5 0 6267.92 6452.02 132.17 o 3 5 0 171.54 246.09 25.44 o 4 5 0 243.48 255.84 65.05 o 5 5 0 2695.79 2853.61 77.73 o -8 6 0 1776.90 1512.92 67.11 o -7 6 0 14.82 -10.80 21.16 o -6 6 0 3164.70 3178.65 109.52 o -5 6 0 2823.99 2742.35 96.44 o -4 6 0 6214.80 6175.73 127.59 o -3 6 0 26282.56 25957.04 476.56 o -2 6 0 2257.11 2466.37 84.72 o -1 6 0 206.64 198.50 12.63 o 0 6 0 1062.72 915.50 39.52 o 1 6 0 337.90 326.71 24.54 o 2 6 0 1460.45 1543.88 44.56 o 3 6 0 403.62 390.70 26.25 o 4 6 0 226.07 223.26 24.99 o 5 6 0 53.64 -41.87 41.87 o -9 7 0 2063.58 1745.82 76.57 o -8 7 0 73.92 118.40 25.66 o -7 7 0 3728.07 4385.26 151.88 o -6 7 0 7340.59 8284.74 246.40 o -5 7 0 587.71 534.92 39.17 o -4 7 0 1624.90 1742.04 227.48 o -3 7 0 2742.46 2929.99 253.73 o -2 7 0 39.57 45.29 12.06 o -1 7 0 290.64 376.27 87.31 o 0 7 0 2571.15 2617.09 121.66 o 1 7 0 32.25 54.47 20.71 o 2 7 0 287.56 271.48 28.36 o 3 7 0 817.81 637.59 41.88 o 4 7 0 3284.32 3411.67 123.00 o -9 8 0 73.72 -5.85 30.16 o -8 8 0 167.69 163.87 34.21 o -7 8 0 394.15 241.77 31.07 o -6 8 0 3835.50 4038.91 139.27 o -5 8 0 1761.26 1827.54 135.13 o -4 8 0 177.19 156.09 18.14 o -3 8 0 929.64 764.28 29.10 o -2 8 0 923.77 849.30 45.48 o -1 8 0 4435.08 4543.84 131.65 o 0 8 0 13185.81 13349.25 371.16 o 1 8 0 6117.89 6040.35 187.17 o 2 8 0 126.17 19.81 24.31 o 3 8 0 3595.68 4019.81 141.04 o -8 9 0 0.78 -19.81 19.81 o -7 9 0 1812.89 1671.45 76.57 o -6 9 0 2797.24 2637.51 101.82 o -5 9 0 9.96 48.68 27.01 o -4 9 0 12630.90 12740.70 444.97 o -3 9 0 7632.64 7258.81 151.66 o -2 9 0 413.50 456.79 36.13 o -1 9 0 8429.88 7868.04 234.69 o 0 9 0 5067.05 5149.02 166.81 o 1 9 0 19.12 49.97 31.96 o 2 9 0 900.38 703.34 50.43 o -7 10 0 1129.34 1075.34 64.39 o -6 10 0 601.36 686.18 50.43 o -5 10 0 3482.76 3521.18 195.12 o -4 10 0 3788.44 3525.00 87.08 o -3 10 0 1604.62 1626.65 66.85 o -2 10 0 3.08 72.48 29.71 o -1 10 0 16.73 86.88 29.26 o 0 10 0 1587.41 1746.51 79.26 o -5 11 0 70.06 52.95 59.65 o -4 11 0 239.61 303.27 25.41 o -3 11 0 453.27 393.05 43.22 o -2 11 0 35.53 -21.61 21.61 o 1 -11 1 132.87 225.99 47.72 o 2 -11 1 184.16 213.39 34.66 o 3 -11 1 11.19 -57.62 57.62 o 4 -11 1 119.14 97.70 22.40 o 5 -11 1 590.35 574.09 65.29 o 6 -11 1 1368.19 1309.45 49.85 o -1 -10 1 678.46 636.66 52.23 o 0 -10 1 1100.61 1007.79 57.19 o 1 -10 1 64.51 194.93 36.01 o 2 -10 1 1332.14 1496.25 47.64 o 3 -10 1 5741.22 5897.64 130.83 o 4 -10 1 5105.09 4855.07 112.11 o 5 -10 1 1987.47 1789.00 129.05 o 6 -10 1 2038.27 2021.98 88.28 o 7 -10 1 4423.79 4572.43 161.80 o -2 -9 1 1172.56 965.47 56.29 o -1 -9 1 94.86 210.24 33.31 o 0 -9 1 2779.72 2974.94 108.58 o 1 -9 1 6.02 34.21 23.41 o 2 -9 1 1515.36 1453.24 55.17 o 3 -9 1 3787.20 3912.70 173.53 o 4 -9 1 1821.35 1698.32 122.74 o 5 -9 1 80.78 80.05 31.06 o 6 -9 1 11.18 -17.56 23.86 o 7 -9 1 1161.80 1341.50 73.85 o 8 -9 1 2211.62 2428.76 109.91 o -2 -8 1 3479.55 3563.53 125.27 o 0 -8 1 652.45 668.20 39.62 o 1 -8 1 249.53 179.49 19.36 o 2 -8 1 124.79 111.88 15.76 o 3 -8 1 9272.35 9441.97 281.61 o 4 -8 1 3380.76 3533.09 115.61 o 5 -8 1 85.24 101.99 20.26 o 6 -8 1 68.20 99.49 29.26 o 7 -8 1 10.63 4.05 25.66 o 8 -8 1 27.71 74.73 36.46 o -3 -7 1 29.67 53.12 25.21 o -2 -7 1 1156.45 1174.03 54.94 o -1 -7 1 2661.18 2498.94 89.67 o 0 -7 1 447.01 306.68 22.51 o 1 -7 1 3251.41 3064.93 117.65 o 2 -7 1 6974.09 6568.48 292.53 o 3 -7 1 24.53 32.15 18.68 o 4 -7 1 800.16 778.17 29.91 o 5 -7 1 24.74 18.46 17.56 o 6 -7 1 1886.66 1961.29 80.63 o 7 -7 1 6804.48 6963.90 216.54 o 8 -7 1 784.02 691.17 50.88 o 9 -7 1 57.68 64.83 33.31 o -5 -6 1 1605.84 1613.07 109.44 o -4 -6 1 32.26 -0.73 18.14 o -3 -6 1 4011.27 3981.66 93.43 o -2 -6 1 21398.95 22520.21 600.07 o -1 -6 1 5403.61 5106.28 154.28 o 0 -6 1 134.86 102.68 13.06 o 1 -6 1 10.80 -7.76 7.76 o 2 -6 1 7.43 8.71 8.22 o 3 -6 1 453.59 424.19 19.53 o 4 -6 1 3884.46 3687.02 82.08 o 5 -6 1 1029.57 1010.59 49.99 o 6 -6 1 314.67 254.83 29.26 o 7 -6 1 0.60 37.81 25.66 o 8 -6 1 1498.98 1179.06 61.70 o -6 -5 1 4198.57 4141.01 241.33 o -5 -5 1 2939.68 3040.32 295.34 o -4 -5 1 43.37 52.67 22.06 o -3 -5 1 508.51 467.81 36.47 o -2 -5 1 0.18 0.00 15.76 o -1 -5 1 767.06 648.93 26.34 o 0 -5 1 659.18 588.39 22.52 o 1 -5 1 118.09 110.43 14.63 o 2 -5 1 1029.93 1145.44 44.14 o 3 -5 1 140.08 163.63 7.45 o 4 -5 1 10120.67 9526.88 289.26 o 5 -5 1 19302.25 20133.17 663.88 o 6 -5 1 237.11 227.99 16.20 o 7 -5 1 1721.09 1471.09 63.51 o 8 -5 1 1024.15 995.57 142.97 o 9 -5 1 268.30 315.14 34.22 o -6 -4 1 1119.63 979.66 105.15 o -5 -4 1 2146.73 2297.85 90.54 o -4 -4 1 4337.29 4148.29 133.45 o -3 -4 1 378.20 336.78 28.37 o -2 -4 1 5767.07 5601.24 162.95 o -1 -4 1 1211.96 1052.30 32.43 o 0 -4 1 4197.83 3161.36 161.59 o 1 -4 1 14153.81 12425.78 400.92 o 2 -4 1 12573.87 11642.60 408.58 o 3 -4 1 9104.07 8985.95 148.50 o 4 -4 1 15469.69 15544.71 287.89 o 5 -4 1 1758.72 1915.55 129.30 o 6 -4 1 1762.46 1979.31 51.58 o 7 -4 1 6714.18 6671.44 138.70 o 8 -4 1 558.86 538.49 42.32 o 9 -4 1 1628.11 1536.65 75.66 o -7 -3 1 13.45 1.33 46.37 o -6 -3 1 4990.10 5566.03 178.98 o -5 -3 1 6656.62 6831.20 204.38 o -4 -3 1 804.68 903.33 45.03 o -3 -3 1 22095.77 22533.46 587.92 o -2 -3 1 16802.37 16171.16 370.08 o -1 -3 1 45.10 43.38 18.68 o 0 -3 1 34348.99 33319.40 596.95 o 1 -3 1 14676.16 14771.17 582.54 o 2 -3 1 198.97 151.94 16.29 o 3 -3 1 637.29 599.23 23.64 o 4 -3 1 786.86 781.29 25.00 o 5 -3 1 2242.46 2386.26 56.54 o 6 -3 1 3471.42 3786.80 120.39 o 7 -3 1 1504.95 1575.48 69.81 o 8 -3 1 2551.26 2272.80 91.45 o 9 -3 1 260.48 235.91 42.32 o -7 -2 1 2730.82 2624.54 142.59 o -6 -2 1 1257.25 1188.93 56.29 o -5 -2 1 790.60 756.51 40.53 o -4 -2 1 14975.66 15886.05 422.25 o -3 -2 1 6596.98 6703.79 187.92 o -2 -2 1 389.10 377.80 20.71 o -1 -2 1 98.32 144.78 5.95 o 0 -2 1 2025.93 1831.92 244.84 o 1 -2 1 499.36 404.32 9.19 o 2 -2 1 3246.44 2910.24 57.75 o 3 -2 1 14794.35 16121.19 294.81 o 4 -2 1 2938.91 2944.67 99.45 o 5 -2 1 2359.54 2494.37 122.27 o 6 -2 1 2490.06 2438.93 137.98 o 7 -2 1 12148.83 12945.40 361.09 o 8 -2 1 176.63 172.42 31.96 o 9 -2 1 966.58 817.27 58.54 o -8 -1 1 1652.92 1411.01 72.06 o -7 -1 1 1702.12 1742.59 76.57 o -6 -1 1 257.41 229.16 26.56 o -5 -1 1 47.85 75.18 17.11 o -4 -1 1 115.18 48.68 36.69 o -3 -1 1 2220.68 2519.95 149.89 o -2 -1 1 3334.29 2941.93 176.97 o -1 -1 1 447.87 197.11 12.61 o 0 -1 1 5957.53 6768.60 122.39 o 1 -1 1 7234.86 6129.11 148.33 o 2 -1 1 6503.27 6511.48 121.58 o 3 -1 1 33899.94 34567.69 506.35 o 4 -1 1 20024.33 20596.71 447.10 o 5 -1 1 48.64 30.85 23.29 o 6 -1 1 3026.29 3235.45 284.37 o 7 -1 1 69.34 140.91 27.46 o 8 -1 1 2250.27 2163.53 91.89 o -8 0 1 64.72 162.97 42.77 o -7 0 1 373.55 369.18 30.17 o -6 0 1 7395.97 7635.61 216.65 o -5 0 1 7235.43 7634.02 374.11 o -4 0 1 54.09 69.68 24.54 o -3 0 1 309.77 518.92 85.78 o -2 0 1 4641.53 4882.38 370.46 o -1 0 1 28718.08 29927.54 532.96 o 0 0 1 22192.32 14412.12 3884.40 o 1 0 1 69.33 76.15 6.78 o 2 0 1 2164.36 2134.39 35.37 o 3 0 1 3409.86 3520.84 68.74 o 4 0 1 2710.60 2842.61 123.06 o 5 0 1 1531.42 1410.38 135.59 o 6 0 1 8.46 53.98 18.91 o 7 0 1 2701.89 2740.61 107.68 o 8 0 1 304.15 253.92 40.07 o -9 1 1 1072.93 874.03 55.84 o -8 1 1 77.30 240.90 25.89 o -7 1 1 406.79 416.01 30.62 o -6 1 1 3712.72 3967.46 123.07 o -5 1 1 1444.22 1342.75 119.82 o -4 1 1 89.60 100.32 19.13 o -3 1 1 4144.87 3742.64 102.06 o -2 1 1 13455.35 12686.35 324.85 o -1 1 1 533.01 521.80 19.83 o 0 1 1 4666.84 4291.41 125.22 o 1 1 1 6872.76 7461.62 112.12 o 2 1 1 5891.47 5293.06 127.60 o 3 1 1 1238.02 1154.77 44.55 o 4 1 1 418.59 488.98 26.57 o 5 1 1 528.48 480.51 22.96 o 6 1 1 2725.59 2771.01 88.76 o 7 1 1 1825.46 1843.52 85.13 o 8 1 1 342.85 255.72 40.52 o -9 2 1 40.15 -28.36 28.36 o -8 2 1 2397.01 2531.30 91.45 o -7 2 1 3856.30 4288.42 134.77 o -6 2 1 747.00 658.11 56.74 o -5 2 1 197.41 186.31 48.62 o -4 2 1 73.28 96.34 13.96 o -3 2 1 6658.45 7442.95 200.87 o -2 2 1 42744.62 36581.22 924.86 o -1 2 1 24859.82 23450.82 343.75 o 0 2 1 525.05 407.10 9.12 o 1 2 1 3897.81 4098.30 64.89 o 2 2 1 2382.73 2247.12 101.66 o 3 2 1 5945.29 5887.11 93.14 o 4 2 1 3032.52 2870.50 80.68 o 5 2 1 1250.93 1268.46 40.71 o 6 2 1 247.88 307.34 57.85 o 7 2 1 7.78 134.60 36.91 o -9 3 1 1395.10 1063.26 61.25 o -8 3 1 1530.82 1827.64 69.81 o -7 3 1 397.79 375.49 28.36 o -6 3 1 20824.14 20210.81 527.33 o -5 3 1 9749.12 9862.70 268.15 o -4 3 1 216.25 289.95 22.96 o -3 3 1 3234.84 3261.03 99.26 o -2 3 1 12866.39 11891.62 219.66 o -1 3 1 2798.73 2467.06 49.41 o 0 3 1 497.34 540.57 36.45 o 1 3 1 789.43 777.94 17.08 o 2 3 1 10.45 27.07 10.92 o 3 3 1 240.02 185.76 14.36 o 4 3 1 2092.34 2202.33 78.62 o 5 3 1 4173.99 4503.46 104.16 o 6 3 1 2343.26 2473.39 205.87 o 7 3 1 592.24 481.31 48.18 o -8 4 1 68.73 102.93 34.66 o -7 4 1 4993.34 4378.54 135.28 o -6 4 1 2437.23 2249.82 77.05 o -5 4 1 5770.08 6758.67 196.78 o -4 4 1 5013.67 5941.96 172.87 o -3 4 1 63.58 77.74 16.21 o -2 4 1 2322.33 2418.55 106.85 o -1 4 1 578.63 634.15 25.87 o 0 4 1 1325.66 1303.67 45.05 o 1 4 1 14716.80 13860.40 209.23 o 2 4 1 8302.58 8632.52 169.36 o 3 4 1 655.11 621.84 83.53 o 4 4 1 5745.75 6070.28 130.09 o 5 4 1 2073.23 1979.72 85.59 o 6 4 1 2.15 78.78 32.41 o -9 5 1 1634.66 1685.29 73.41 o -8 5 1 2113.39 1867.14 72.07 o -7 5 1 0.84 -14.41 14.41 o -6 5 1 3858.41 3626.86 116.31 o -5 5 1 3542.84 3738.86 119.02 o -4 5 1 248.98 253.93 23.41 o -3 5 1 17048.02 16239.01 421.42 o -2 5 1 18399.95 18404.09 339.91 o -1 5 1 3937.01 4252.53 163.08 o 0 5 1 32557.17 31560.22 465.75 o 1 5 1 42454.11 43890.17 645.94 o 2 5 1 6540.92 6754.96 137.02 o 3 5 1 2580.12 2718.49 95.07 o 4 5 1 778.92 856.43 48.63 o 5 5 1 1374.59 1453.25 139.83 o -9 6 1 7076.72 6194.47 186.73 o -8 6 1 993.21 902.86 48.63 o -7 6 1 1396.39 1266.91 57.20 o -6 6 1 3429.50 3114.95 105.47 o -5 6 1 219.03 200.79 23.41 o -4 6 1 33779.72 33174.28 606.64 o -3 6 1 25098.21 24835.40 457.45 o -2 6 1 427.28 426.58 19.09 o -1 6 1 147.10 179.35 26.79 o 0 6 1 4123.01 4029.31 68.58 o 1 6 1 565.23 425.53 17.94 o 2 6 1 1667.42 1652.01 45.66 o 3 6 1 292.30 261.03 21.62 o 4 6 1 179.98 129.66 24.63 o -9 7 1 67.78 0.45 36.46 o -7 7 1 2827.92 2695.30 100.48 o -6 7 1 642.43 670.00 41.42 o -5 7 1 6234.36 6207.88 186.34 o -4 7 1 4244.96 4390.93 98.44 o -2 7 1 4.62 -33.91 48.62 o -1 7 1 24.68 -4.87 10.92 o 0 7 1 1.95 12.15 16.21 o 1 7 1 86.68 60.78 23.86 o 2 7 1 1685.52 1661.99 68.91 o 3 7 1 9245.55 10629.49 308.26 o 4 7 1 3788.89 4104.66 143.30 o -9 8 1 910.33 1127.36 364.50 o -8 8 1 210.06 252.56 33.31 o -7 8 1 351.58 365.13 33.32 o -6 8 1 4073.58 3833.20 131.62 o -5 8 1 1529.97 1594.87 68.01 o -4 8 1 16.72 23.65 17.11 o -3 8 1 657.48 681.94 28.46 o -2 8 1 122.45 176.34 43.89 o -1 8 1 6528.79 5850.10 533.49 o 0 8 1 9839.74 9438.29 272.30 o 1 8 1 3.14 41.42 31.51 o 2 8 1 2445.54 2384.83 92.80 o 3 8 1 1660.84 1860.92 80.62 o -8 9 1 27.13 -25.21 25.21 o -7 9 1 26.38 -22.51 22.51 o -6 9 1 67.07 25.66 23.41 o -5 9 1 0.42 43.96 17.84 o -4 9 1 706.41 735.74 99.96 o -3 9 1 606.54 525.08 81.72 o -2 9 1 4325.02 4168.20 274.75 o -1 9 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