# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 090809d in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 218.05 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8403 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9856 _cell_length_b 11.2271 _cell_length_c 13.5726 _cell_angle_alpha 74.656 _cell_angle_beta 67.942 _cell_angle_gamma 75.753 _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 36591.81 38139.44 420.42 o 2 0 0 15656.63 15610.22 126.23 o 3 0 0 1348.84 1322.18 26.82 o 4 0 0 28.17 15.63 6.23 o 5 0 0 0.41 5.14 7.20 o 6 0 0 21.11 4.44 9.76 o 7 0 0 967.62 860.65 34.54 o 8 0 0 1758.43 1612.35 80.07 o 9 0 0 1776.85 1770.70 91.05 o 10 0 0 1453.31 1403.71 86.42 o 11 0 0 1023.70 1078.13 84.10 o -11 1 0 445.98 472.71 69.28 o -10 1 0 965.24 931.64 76.22 o -9 1 0 1358.41 1388.10 83.86 o -8 1 0 1369.17 1207.39 71.69 o -7 1 0 1269.07 1194.78 41.32 o -6 1 0 360.77 308.77 21.69 o -5 1 0 84.16 60.83 19.55 o -4 1 0 146.41 127.29 21.03 o -3 1 0 303.54 376.25 26.54 o -2 1 0 18063.52 18424.54 208.24 o -1 1 0 2692.09 2818.16 47.17 o 0 1 0 24072.93 24639.48 194.44 o 1 1 0 19570.20 20708.56 134.74 o 2 1 0 7583.19 7842.26 69.31 o 3 1 0 44000.74 45240.45 588.95 o 4 1 0 1514.65 1573.84 33.74 o 5 1 0 126.41 129.94 27.43 o 6 1 0 746.86 647.48 28.26 o 7 1 0 5.15 -1.46 10.06 o 8 1 0 81.05 60.86 30.28 o 9 1 0 1041.61 946.31 67.41 o 10 1 0 1244.95 1231.71 80.90 o 11 1 0 1232.39 1398.25 92.72 o 12 1 0 481.71 599.51 75.93 o -11 2 0 82.93 39.64 39.00 o -10 2 0 174.09 135.91 48.85 o -9 2 0 939.58 882.45 69.13 o -8 2 0 2633.38 2488.98 104.05 o -7 2 0 465.42 442.65 29.97 o -6 2 0 804.29 845.22 53.97 o -5 2 0 322.38 371.03 35.65 o -4 2 0 1.17 15.90 13.59 o -3 2 0 4837.69 4703.55 94.49 o -2 2 0 54.41 57.61 11.82 o -1 2 0 8013.66 7883.48 106.26 o 0 2 0 292.77 368.31 12.65 o 1 2 0 19569.66 20805.44 159.25 o 2 2 0 10773.12 11582.53 80.79 o 3 2 0 19044.16 19339.83 128.63 o 4 2 0 8981.66 9247.02 123.99 o 5 2 0 10429.16 10773.13 115.87 o 6 2 0 348.11 316.79 34.35 o 7 2 0 17.83 7.12 10.33 o 8 2 0 341.13 378.52 46.24 o 9 2 0 3.71 -20.04 22.06 o 10 2 0 72.32 43.23 32.89 o 11 2 0 281.00 334.64 57.91 o 12 2 0 322.72 376.05 65.79 o -11 3 0 920.81 1002.30 83.41 o -10 3 0 365.44 461.78 65.74 o -9 3 0 51.08 -1.18 30.23 o -8 3 0 802.06 785.47 43.30 o -7 3 0 1033.22 1044.70 65.98 o -6 3 0 1531.86 1589.89 76.13 o -5 3 0 188.35 197.90 30.58 o -4 3 0 642.28 665.44 42.94 o -3 3 0 5363.60 5080.44 104.29 o -2 3 0 4511.48 4636.04 90.55 o -1 3 0 9129.35 9299.15 131.13 o 0 3 0 6483.54 6640.23 72.75 o 1 3 0 8265.00 8961.37 88.40 o 2 3 0 2796.71 2889.72 31.39 o 3 3 0 8369.11 8265.87 68.20 o 4 3 0 4007.03 4081.20 61.81 o 5 3 0 5358.36 5296.27 74.60 o 6 3 0 1435.73 1394.72 38.81 o 7 3 0 16.25 10.26 9.96 o 8 3 0 120.25 130.14 32.35 o 9 3 0 644.09 607.63 55.45 o 10 3 0 273.13 246.35 49.49 o 11 3 0 13.80 -26.29 26.29 o 12 3 0 26.05 -24.77 32.60 o -10 4 0 1206.37 1218.66 89.77 o -9 4 0 1407.37 1400.12 89.82 o -8 4 0 712.57 686.03 63.13 o -7 4 0 32.95 -4.14 23.00 o -6 4 0 136.64 123.20 30.53 o -5 4 0 230.80 224.19 35.75 o -4 4 0 11.14 29.05 18.12 o -3 4 0 3220.80 2935.11 81.79 o -2 4 0 4852.74 4990.77 102.82 o -1 4 0 9403.39 9857.15 149.35 o 0 4 0 14769.95 15152.13 204.50 o 1 4 0 5522.97 5741.34 72.32 o 2 4 0 2111.50 1989.21 36.96 o 3 4 0 123.18 105.31 7.94 o 4 4 0 13.41 22.73 13.15 o 5 4 0 625.40 575.69 25.59 o 6 4 0 774.59 709.67 29.49 o 7 4 0 171.85 162.15 31.66 o 8 4 0 49.29 84.89 29.35 o 9 4 0 130.66 135.81 35.55 o 10 4 0 721.63 825.92 69.68 o 11 4 0 335.98 466.07 66.52 o -10 5 0 958.93 909.43 81.20 o -9 5 0 2051.02 2080.43 110.84 o -8 5 0 1923.38 1817.04 99.86 o -7 5 0 1359.45 1349.45 81.00 o -6 5 0 703.89 598.43 53.67 o -5 5 0 417.84 430.76 41.26 o -4 5 0 514.40 510.83 41.07 o -3 5 0 169.15 174.07 26.74 o -2 5 0 852.37 785.89 43.23 o -1 5 0 4138.34 4442.96 100.60 o 0 5 0 22266.32 23979.24 378.15 o 1 5 0 8729.93 9326.44 107.78 o 2 5 0 14335.26 14150.53 106.63 o 3 5 0 2852.00 2662.33 35.73 o 4 5 0 7308.78 7354.87 70.33 o 5 5 0 496.01 432.81 31.32 o 6 5 0 0.19 0.60 9.58 o 7 5 0 144.44 117.44 28.61 o 8 5 0 40.80 3.30 23.98 o 9 5 0 0.26 3.35 22.01 o 10 5 0 267.42 276.04 50.13 o 11 5 0 509.50 605.27 67.71 o -9 6 0 959.95 978.27 84.35 o -8 6 0 2201.70 2223.82 112.71 o -7 6 0 2800.07 2903.54 121.67 o -6 6 0 2094.72 2109.19 99.47 o -5 6 0 1359.83 1290.61 72.19 o -4 6 0 9.44 7.83 15.90 o -3 6 0 515.94 433.17 37.87 o -2 6 0 21.80 11.42 14.13 o -1 6 0 94.08 76.03 19.99 o 0 6 0 7185.06 7457.20 89.52 o 1 6 0 10071.44 10087.10 122.20 o 2 6 0 24418.02 24247.92 249.91 o 3 6 0 12530.15 12538.72 100.70 o 4 6 0 4136.05 4217.51 74.51 o 5 6 0 2305.71 2049.19 51.90 o 6 6 0 37.28 32.88 13.45 o 7 6 0 0.95 -2.81 19.55 o 8 6 0 5.19 -18.71 23.34 o 9 6 0 92.13 92.28 36.83 o 10 6 0 213.14 147.82 41.41 o 11 6 0 272.93 287.67 56.48 o -8 7 0 616.42 570.31 66.62 o -7 7 0 858.73 776.38 69.73 o -6 7 0 1209.30 1200.84 78.69 o -5 7 0 1894.05 1908.53 93.66 o -4 7 0 2897.95 2893.35 104.88 o -3 7 0 2.73 -13.94 17.83 o -2 7 0 221.36 215.97 31.91 o -1 7 0 2792.14 2750.55 91.69 o 0 7 0 11.74 8.79 10.34 o 1 7 0 76.31 21.72 19.06 o 2 7 0 3654.88 3554.73 71.43 o 3 7 0 8519.29 8775.44 120.19 o 4 7 0 6665.68 6920.55 135.24 o 5 7 0 5360.61 5229.67 145.16 o 6 7 0 505.74 445.51 29.61 o 7 7 0 23.74 -0.64 21.08 o 8 7 0 3.12 -10.49 22.95 o 9 7 0 101.89 48.99 31.17 o 10 7 0 24.29 1.43 28.41 o 11 7 0 2.50 -19.99 29.00 o -8 8 0 66.67 -1.82 37.87 o -7 8 0 271.03 282.99 53.38 o -6 8 0 747.10 628.86 64.36 o -5 8 0 120.37 149.35 40.18 o -4 8 0 1377.03 1327.44 76.91 o -3 8 0 78.97 124.19 32.79 o -2 8 0 175.57 188.74 33.58 o -1 8 0 276.24 243.99 37.77 o 0 8 0 1340.55 1183.95 39.82 o 1 8 0 474.37 481.53 34.32 o 2 8 0 787.41 734.28 36.76 o 3 8 0 78.74 59.72 24.33 o 4 8 0 495.74 483.55 31.73 o 5 8 0 3401.82 3485.58 78.21 o 6 8 0 3044.13 3218.63 76.01 o 7 8 0 2152.91 2379.03 101.19 o 8 8 0 119.56 141.03 39.93 o 9 8 0 132.30 97.50 36.78 o 10 8 0 170.40 180.12 43.53 o -7 9 0 109.30 62.19 43.43 o -6 9 0 82.04 14.23 31.17 o -5 9 0 340.00 292.59 50.77 o -4 9 0 765.14 675.19 61.75 o -3 9 0 577.70 580.11 56.28 o -2 9 0 210.79 179.98 39.39 o -1 9 0 395.30 403.87 43.92 o 0 9 0 1418.08 1453.28 47.83 o 1 9 0 822.87 790.18 36.63 o 2 9 0 1841.42 1879.77 84.79 o 3 9 0 299.72 254.62 28.36 o 4 9 0 78.52 49.54 17.95 o 5 9 0 438.13 410.50 31.28 o 6 9 0 482.54 421.79 33.22 o 7 9 0 627.06 550.71 53.67 o 8 9 0 197.03 198.49 47.42 o 9 9 0 47.89 78.64 39.05 o -5 10 0 32.66 8.76 32.65 o -4 10 0 150.62 78.74 39.00 o -3 10 0 219.89 193.12 42.00 o -2 10 0 25.18 45.40 31.27 o -1 10 0 86.54 82.53 35.21 o 0 10 0 845.95 793.90 57.93 o 1 10 0 1542.96 1509.51 108.97 o 3 10 0 1034.46 1003.33 69.53 o 4 10 0 1093.69 1139.78 73.42 o 5 10 0 372.92 251.34 35.48 o 6 10 0 78.85 8.12 32.99 o 7 10 0 8.21 -2.61 30.18 o 8 10 0 15.41 4.28 29.79 o 9 10 0 9.43 1.53 31.76 o -4 11 0 689.14 592.91 63.52 o -3 11 0 10.85 1.03 28.26 o -2 11 0 56.41 20.58 32.94 o -1 11 0 270.17 196.67 41.85 o 0 11 0 51.50 30.09 27.57 o 1 11 0 281.39 243.79 30.76 o 2 11 0 1140.62 1215.67 65.20 o 3 11 0 1422.19 1515.39 89.77 o 4 11 0 1975.87 2162.27 104.19 o 5 11 0 1664.78 1749.68 95.23 o 6 11 0 923.75 936.91 74.85 o 7 11 0 403.48 484.68 68.49 o -2 12 0 12.77 13.69 32.55 o -1 12 0 96.71 116.85 40.72 o 0 12 0 78.61 75.98 34.71 o 1 12 0 72.84 24.73 35.01 o 2 12 0 124.88 160.06 27.40 o 3 12 0 668.92 601.47 39.65 o 4 12 0 1402.38 1484.61 92.82 o 5 12 0 1103.97 1109.25 83.76 o 6 12 0 588.56 665.59 67.02 o -5 -12 1 218.58 209.62 48.65 o -4 -12 1 77.16 22.26 36.44 o -3 -12 1 72.46 6.81 23.94 o -2 -12 1 395.56 403.25 39.40 o -1 -12 1 922.88 888.98 47.16 o 0 -12 1 755.68 756.19 71.65 o 1 -12 1 497.04 521.66 70.81 o 2 -12 1 432.16 446.57 64.55 o -7 -11 1 12.93 -7.48 34.17 o -6 -11 1 11.50 12.06 31.46 o -5 -11 1 375.27 407.21 48.13 o -4 -11 1 709.58 782.09 48.31 o -3 -11 1 943.99 1098.17 78.24 o -2 -11 1 621.96 629.71 46.85 o -1 -11 1 51.48 25.52 20.37 o 0 -11 1 269.64 296.92 53.03 o 1 -11 1 581.49 555.29 60.62 o 2 -11 1 551.12 525.94 65.00 o 3 -11 1 60.98 65.05 36.39 o 4 -11 1 11.66 24.57 32.70 o -8 -10 1 16.30 -17.14 28.90 o -7 -10 1 1.36 -9.95 30.53 o -6 -10 1 10.01 -18.64 18.64 o -5 -10 1 90.26 66.50 22.87 o -4 -10 1 690.05 596.81 39.87 o -3 -10 1 1739.20 1831.54 64.74 o -1 -10 1 4249.66 4401.37 89.83 o 0 -10 1 760.92 704.77 38.34 o 1 -10 1 26.77 10.64 23.93 o 2 -10 1 746.39 792.48 65.49 o 3 -10 1 668.12 699.91 63.08 o 4 -10 1 480.61 520.53 59.38 o 5 -10 1 15.37 -2.86 34.47 o -9 -9 1 95.32 92.57 40.18 o -8 -9 1 0.15 -26.25 26.25 o -7 -9 1 0.34 -20.34 20.34 o -6 -9 1 14.37 11.95 15.88 o -5 -9 1 570.61 524.89 38.21 o -4 -9 1 822.76 751.52 43.31 o -3 -9 1 1589.60 1546.93 56.46 o -2 -9 1 1658.96 1657.18 58.00 o -1 -9 1 3358.74 3340.72 73.53 o 0 -9 1 2289.50 2424.96 61.66 o 1 -9 1 1639.38 1671.53 83.86 o 2 -9 1 1003.47 885.11 64.41 o 3 -9 1 98.75 134.58 38.01 o 4 -9 1 65.01 52.00 32.94 o 5 -9 1 109.00 74.85 34.37 o 6 -9 1 25.39 -14.43 27.08 o 7 -9 1 83.69 86.02 45.25 o -10 -8 1 748.84 871.42 76.03 o -9 -8 1 592.33 714.09 67.61 o -8 -8 1 429.43 467.25 58.20 o -7 -8 1 414.08 424.51 47.67 o -6 -8 1 0.13 -13.44 13.44 o -5 -8 1 1.78 -8.28 12.35 o -4 -8 1 6.80 11.02 13.46 o -3 -8 1 826.71 669.78 35.53 o -2 -8 1 972.88 858.90 49.81 o -1 -8 1 2933.16 2916.34 103.41 o 0 -8 1 3494.13 3704.71 72.09 o 1 -8 1 5579.25 5884.79 149.84 o 2 -8 1 2739.87 2646.80 100.40 o 3 -8 1 3715.26 3789.19 124.68 o 4 -8 1 147.82 158.01 38.26 o 5 -8 1 17.22 -18.47 23.98 o 6 -8 1 181.91 154.91 41.21 o 7 -8 1 52.79 12.75 35.40 o 8 -8 1 77.12 20.98 33.34 o -10 -7 1 571.80 572.28 61.70 o -9 -7 1 1435.15 1603.68 92.57 o -8 -7 1 928.30 940.60 66.57 o -7 -7 1 1024.33 1138.70 69.97 o -6 -7 1 24.29 10.55 20.58 o -5 -7 1 258.72 268.57 48.23 o -4 -7 1 588.22 558.59 30.59 o -3 -7 1 253.05 235.46 37.18 o -2 -7 1 0.55 -0.01 9.46 o -1 -7 1 945.64 910.10 37.81 o 0 -7 1 3836.78 3719.89 71.07 o 1 -7 1 5713.68 5932.99 140.53 o 2 -7 1 3791.18 3704.30 110.74 o 3 -7 1 3097.19 3221.98 106.90 o 4 -7 1 2696.53 2847.41 105.67 o 5 -7 1 85.68 58.79 28.07 o 6 -7 1 24.01 -6.45 26.20 o 7 -7 1 334.83 443.76 60.52 o 8 -7 1 24.69 -16.35 25.95 o 9 -7 1 9.75 -26.79 26.79 o -11 -6 1 0.96 -26.74 26.74 o -10 -6 1 18.67 4.14 31.42 o -9 -6 1 345.33 327.90 54.31 o -8 -6 1 62.59 110.45 35.65 o -7 -6 1 710.57 767.47 56.48 o -6 -6 1 155.38 156.05 21.18 o -5 -6 1 7.52 -8.59 8.59 o -4 -6 1 530.21 467.55 29.54 o -3 -6 1 643.59 609.55 31.93 o -2 -6 1 1543.50 1489.88 49.36 o -1 -6 1 401.40 383.69 23.57 o 0 -6 1 3.58 13.06 7.68 o 1 -6 1 1437.83 1495.30 63.18 o 2 -6 1 1423.26 1523.27 64.75 o 3 -6 1 1297.65 1333.15 64.01 o 4 -6 1 2099.16 1970.77 81.59 o 5 -6 1 679.77 700.90 54.95 o 6 -6 1 306.03 269.69 46.63 o 7 -6 1 23.46 39.39 30.82 o 8 -6 1 35.96 7.44 32.70 o 9 -6 1 444.40 648.45 78.54 o -11 -5 1 276.72 374.77 62.14 o -10 -5 1 825.40 826.07 68.79 o -9 -5 1 157.29 102.67 38.26 o -8 -5 1 144.21 53.03 29.84 o -7 -5 1 40.66 34.47 23.93 o -6 -5 1 385.10 345.82 24.98 o -5 -5 1 1024.28 988.56 36.02 o -4 -5 1 80.53 57.78 13.02 o -3 -5 1 1653.06 1703.02 43.48 o -2 -5 1 6246.74 6320.62 87.40 o -1 -5 1 12881.04 12814.03 135.52 o 0 -5 1 5660.00 5687.53 61.22 o 1 -5 1 2885.81 2935.23 42.79 o 2 -5 1 1104.77 1115.41 51.36 o 3 -5 1 339.41 367.93 32.79 o 4 -5 1 1451.96 1383.77 64.60 o 5 -5 1 490.93 474.19 44.17 o 6 -5 1 989.71 907.41 63.82 o 7 -5 1 88.84 27.48 26.34 o 8 -5 1 58.20 41.76 33.98 o 9 -5 1 420.18 381.13 62.78 o 10 -5 1 374.21 359.16 61.50 o -11 -4 1 445.37 497.63 66.77 o -10 -4 1 1429.48 1589.15 93.16 o -9 -4 1 1098.61 1021.65 70.61 o -8 -4 1 1000.92 1106.44 67.85 o -7 -4 1 873.81 840.66 36.99 o -6 -4 1 128.04 111.24 19.18 o -5 -4 1 15.25 25.88 10.56 o -4 -4 1 1710.77 1621.31 41.50 o -3 -4 1 479.13 486.73 21.86 o -2 -4 1 2025.50 1824.77 40.04 o -1 -4 1 17187.80 16689.32 282.50 o 0 -4 1 28447.30 29067.50 261.96 o 1 -4 1 31813.40 32636.40 252.08 o 2 -4 1 8537.91 8673.89 143.64 o 3 -4 1 1958.21 1901.14 65.64 o 4 -4 1 1451.43 1550.06 63.91 o 5 -4 1 340.43 411.90 38.95 o 6 -4 1 747.95 650.47 50.82 o 7 -4 1 75.77 27.57 28.71 o 8 -4 1 516.43 503.05 55.00 o 9 -4 1 309.04 399.05 59.04 o 10 -4 1 627.34 798.59 76.37 o -11 -3 1 356.79 415.40 61.90 o -10 -3 1 961.21 870.33 72.53 o -9 -3 1 1602.86 1577.38 85.29 o -8 -3 1 1412.06 1549.51 80.21 o -7 -3 1 2456.01 2418.57 59.94 o -6 -3 1 1149.43 1023.58 36.84 o -5 -3 1 1537.80 1416.74 39.94 o -4 -3 1 100.09 74.00 11.88 o -3 -3 1 1315.64 1326.25 33.05 o -2 -3 1 209.41 243.37 13.97 o -1 -3 1 1052.95 1118.78 27.20 o 0 -3 1 957.86 870.38 23.78 o 1 -3 1 21215.24 21616.01 178.95 o 2 -3 1 14971.26 15404.94 198.54 o 3 -3 1 31014.31 30735.96 349.07 o 4 -3 1 8281.56 8571.23 154.17 o 5 -3 1 2832.27 2752.37 89.86 o 6 -3 1 489.60 479.61 43.53 o 7 -3 1 217.87 192.68 40.62 o 8 -3 1 70.59 87.55 34.91 o 9 -3 1 76.44 66.87 35.11 o 10 -3 1 718.62 837.59 72.33 o 11 -3 1 603.35 742.16 73.12 o -11 -2 1 7.33 -26.74 31.27 o -10 -2 1 339.77 373.74 55.64 o -9 -2 1 1730.03 1802.22 91.34 o -8 -2 1 3073.99 2944.66 106.85 o -7 -2 1 3310.42 3135.52 83.46 o -6 -2 1 825.70 697.99 31.84 o -5 -2 1 3914.85 3809.11 78.12 o -4 -2 1 159.64 178.53 15.30 o -3 -2 1 91.22 95.68 21.69 o -2 -2 1 1150.86 1232.36 27.17 o -1 -2 1 1501.80 1661.14 28.94 o 0 -2 1 9634.58 9986.63 89.82 o 1 -2 1 4288.82 4091.53 50.02 o 2 -2 1 4783.51 5039.52 87.50 o 3 -2 1 28766.21 29795.55 331.10 o 4 -2 1 29223.68 30887.96 359.71 o 5 -2 1 13135.57 13307.27 211.69 o 6 -2 1 4967.96 5218.06 132.70 o 7 -2 1 18.53 2.17 20.53 o 8 -2 1 113.03 123.94 34.67 o 9 -2 1 497.23 458.38 52.05 o 10 -2 1 36.13 16.15 34.52 o 11 -2 1 232.80 300.81 57.91 o -11 -1 1 229.95 265.95 51.51 o -10 -1 1 404.09 409.09 57.71 o -9 -1 1 20.46 -12.31 27.72 o -8 -1 1 94.39 24.52 25.90 o -7 -1 1 4441.69 4257.36 92.23 o -6 -1 1 2152.22 2066.30 51.35 o -5 -1 1 13015.03 13531.38 141.35 o -4 -1 1 1625.88 1576.28 36.97 o -3 -1 1 2295.34 2325.38 41.02 o -2 -1 1 3117.52 3209.63 72.98 o -1 -1 1 4351.74 4347.71 46.49 o 0 -1 1 1725.97 1651.51 26.64 o 1 -1 1 1922.29 1829.25 20.74 o 2 -1 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