# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' dsh18 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 297.43 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.8258 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.8593 _cell_length_b 7.1787 _cell_length_c 10.7955 _cell_angle_alpha 90.000 _cell_angle_beta 91.671 _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 1 0 0 61523.48 62228.99 2164.68 o 2 0 0 3150.67 3126.68 85.83 o 3 0 0 2810.15 2912.73 116.49 o 4 0 0 144.41 287.26 13.50 o 5 0 0 2624.49 2863.29 69.87 o 6 0 0 7347.01 7234.95 160.01 o 7 0 0 2853.02 2878.33 143.42 o 8 0 0 7614.71 7987.96 332.56 o 9 0 0 14508.81 14932.32 584.09 o 10 0 0 9179.82 9623.21 404.16 o 1 1 0 4524.27 4830.82 89.46 o 2 1 0 2821.01 2657.28 53.58 o 3 1 0 1474.68 1425.84 55.06 o 4 1 0 42690.83 42770.91 689.92 o 5 1 0 47384.04 49326.73 1158.48 o 6 1 0 11550.50 11410.25 191.82 o 7 1 0 1227.70 1117.35 33.80 o 8 1 0 3739.66 3715.83 127.37 o 9 1 0 769.77 809.04 49.73 o 10 1 0 839.86 733.93 67.32 o 0 2 0 34542.22 31148.05 3193.36 o 1 2 0 10055.44 9833.18 157.60 o 2 2 0 40.10 36.32 3.87 o 3 2 0 2107.93 2180.19 43.15 o 4 2 0 5109.57 5171.78 91.06 o 5 2 0 132.80 155.62 9.73 o 6 2 0 592.71 594.91 22.75 o 7 2 0 942.55 924.39 31.15 o 8 2 0 4593.47 4754.84 199.50 o 9 2 0 4947.50 5157.15 168.10 o 10 2 0 3793.06 3946.88 141.11 o 1 3 0 390.40 409.07 11.75 o 2 3 0 52.83 55.34 6.31 o 3 3 0 388.58 510.03 15.31 o 4 3 0 793.08 853.63 22.88 o 5 3 0 872.37 891.07 24.78 o 6 3 0 46.51 51.43 8.51 o 7 3 0 406.48 371.79 33.34 o 8 3 0 0.60 0.00 8.40 o 9 3 0 27.17 22.27 19.43 o 10 3 0 0.40 3.50 15.09 o 0 4 0 9274.60 8248.54 220.31 o 1 4 0 2674.29 2585.36 48.68 o 2 4 0 1111.56 1100.64 35.17 o 3 4 0 293.73 309.92 15.61 o 4 4 0 288.84 283.48 16.17 o 5 4 0 15.04 23.49 6.66 o 6 4 0 101.39 98.45 13.74 o 7 4 0 522.05 532.74 32.76 o 8 4 0 1790.70 1801.83 76.00 o 9 4 0 1989.32 1934.57 82.86 o 1 5 0 80.40 89.47 9.24 o 2 5 0 2405.02 2284.52 53.96 o 3 5 0 1902.68 1863.91 74.70 o 4 5 0 16447.22 16194.89 354.86 o 5 5 0 21823.56 20841.59 387.99 o 6 5 0 6421.02 6385.04 154.43 o 7 5 0 964.23 898.35 40.41 o 8 5 0 1000.93 955.87 43.29 o 0 6 0 44837.68 41675.41 1543.54 o 1 6 0 20024.37 18961.17 348.62 o 2 6 0 3699.80 3581.52 97.46 o 3 6 0 981.92 953.70 40.35 o 4 6 0 329.99 424.25 90.98 o 5 6 0 207.06 216.03 21.91 o 6 6 0 2027.55 2037.44 93.62 o 7 6 0 3078.26 2938.44 149.84 o 1 7 0 688.05 713.78 28.05 o 2 7 0 1213.45 1205.06 48.34 o 3 7 0 4630.66 4631.00 125.33 o 4 7 0 11879.45 11434.89 267.79 o 5 7 0 15262.45 15210.01 418.62 o 6 7 0 6661.71 6465.40 204.40 o 0 8 0 8921.65 8779.85 252.60 o 1 8 0 5655.73 5510.96 120.99 o 2 8 0 1419.10 1314.76 54.01 o 3 8 0 222.29 277.60 27.43 o 4 8 0 111.17 116.50 19.61 o -10 1 1 1388.60 1378.67 71.11 o -9 1 1 2367.34 2407.08 97.05 o -8 1 1 329.33 372.31 80.82 o -7 1 1 2837.61 2983.14 207.68 o -6 1 1 7565.17 7722.51 150.60 o -5 1 1 7711.46 7679.34 131.93 o -4 1 1 1306.48 1358.66 29.49 o -3 1 1 81.52 59.31 8.07 o -2 1 1 4.85 30.47 5.03 o -1 1 1 5117.66 5610.49 104.05 o 0 1 1 3790.23 4034.56 86.61 o 1 1 1 785.73 761.68 17.40 o 2 1 1 5605.10 6236.12 102.49 o 3 1 1 8378.79 7941.02 131.43 o 4 1 1 4629.99 4423.39 80.28 o 5 1 1 4050.80 4109.82 66.63 o 6 1 1 64.12 70.38 7.51 o 7 1 1 1057.72 1073.33 45.49 o 8 1 1 166.81 129.72 21.54 o 9 1 1 981.93 1016.10 133.48 o 10 1 1 472.88 509.08 45.32 o -10 2 1 7652.08 8174.45 249.24 o -9 2 1 3738.23 3838.72 134.86 o -8 2 1 2965.64 2889.93 83.31 o -7 2 1 2342.14 2346.04 109.23 o -6 2 1 1437.09 1410.49 39.80 o -5 2 1 5699.96 5385.98 96.84 o -4 2 1 10141.11 10362.31 173.50 o -3 2 1 21059.41 21224.89 483.65 o -2 2 1 20876.39 20759.55 332.35 o -1 2 1 80722.37 68659.09 1395.87 o 0 2 1 13408.77 13455.13 212.78 o 1 2 1 226.31 181.41 12.73 o 2 2 1 78.09 77.37 3.75 o 3 2 1 356.30 335.70 14.30 o 4 2 1 1900.66 1917.71 41.99 o 5 2 1 3091.66 2923.11 62.01 o 6 2 1 2762.31 2768.94 56.66 o 7 2 1 16788.61 16965.57 313.74 o 8 2 1 17867.55 18978.86 504.59 o 9 2 1 6077.42 6314.68 196.77 o 10 2 1 804.94 824.06 53.83 o -10 3 1 5160.79 5449.41 179.99 o -9 3 1 6211.71 6303.87 156.80 o -8 3 1 2899.04 2959.36 85.50 o -7 3 1 6148.69 6380.64 131.64 o -6 3 1 24415.34 25238.32 456.29 o -5 3 1 26313.15 25890.33 419.08 o -4 3 1 2475.65 2471.60 50.34 o -3 3 1 7005.88 6808.77 117.71 o -2 3 1 1132.55 1196.03 26.69 o -1 3 1 2425.04 2132.83 47.39 o 0 3 1 2791.74 2562.92 70.80 o 1 3 1 20463.30 19979.99 316.06 o 2 3 1 32449.26 33410.93 1119.75 o 3 3 1 64109.12 62862.02 2237.64 o 4 3 1 35917.45 35846.25 701.42 o 5 3 1 7131.00 6810.22 119.72 o 6 3 1 128.05 119.37 10.39 o 7 3 1 8.02 8.71 6.98 o 8 3 1 233.79 228.68 18.12 o 9 3 1 2983.63 3210.46 116.28 o 10 3 1 2120.37 2195.74 93.52 o -9 4 1 4939.31 4878.89 159.43 o -8 4 1 2142.53 2246.45 88.76 o -7 4 1 386.11 389.17 25.81 o -6 4 1 1296.78 1282.97 45.61 o -5 4 1 9162.78 8681.46 196.67 o -4 4 1 6977.28 6882.41 138.22 o -3 4 1 8937.82 8155.49 159.09 o -2 4 1 19085.11 17979.57 388.79 o -1 4 1 29904.52 27379.36 662.31 o 0 4 1 19362.91 18022.55 324.85 o 1 4 1 2522.70 2205.42 42.40 o 2 4 1 235.59 237.03 22.32 o 3 4 1 53.09 71.15 16.36 o 4 4 1 2824.58 2705.17 62.48 o 5 4 1 2868.25 2807.95 66.03 o 6 4 1 5133.43 5009.63 107.38 o 7 4 1 17716.75 17927.67 386.93 o 8 4 1 13839.36 14410.35 319.48 o 9 4 1 6060.69 6305.64 281.98 o -8 5 1 1533.33 1455.49 68.58 o -7 5 1 3180.19 3123.13 90.11 o -6 5 1 6542.47 6402.34 155.50 o -5 5 1 5369.47 5218.68 128.64 o -4 5 1 1429.68 1333.85 49.67 o -3 5 1 23.04 17.20 7.82 o -2 5 1 31.69 53.25 12.56 o -1 5 1 296.01 316.89 26.42 o 0 5 1 1088.75 987.72 29.43 o 1 5 1 2259.49 2148.71 73.44 o 2 5 1 6367.88 5901.04 117.95 o 3 5 1 9052.09 8891.33 204.53 o 4 5 1 7409.04 7278.28 172.59 o 5 5 1 3307.11 3177.78 88.72 o 6 5 1 733.02 747.67 33.90 o 7 5 1 101.34 124.15 20.39 o 8 5 1 57.59 47.99 19.84 o -7 6 1 83.06 53.10 17.02 o -6 6 1 33.77 26.30 22.37 o -5 6 1 10.42 6.38 9.80 o -4 6 1 576.33 592.59 33.36 o -3 6 1 866.06 869.91 55.86 o -2 6 1 941.97 900.14 51.00 o -1 6 1 660.98 630.45 24.27 o 0 6 1 565.28 546.70 22.65 o 1 6 1 305.93 297.13 17.04 o 2 6 1 149.37 174.44 16.48 o 3 6 1 747.39 682.34 33.03 o 4 6 1 118.88 123.54 17.09 o 5 6 1 1.49 12.83 12.51 o 6 6 1 484.52 483.22 39.71 o 7 6 1 78.90 90.60 45.61 o -6 7 1 1646.67 1477.56 130.12 o -5 7 1 1084.52 1133.80 61.78 o -4 7 1 66.00 76.14 15.99 o -3 7 1 324.23 266.86 34.07 o -2 7 1 88.31 81.87 14.38 o -1 7 1 619.37 576.17 31.83 o 0 7 1 179.70 210.13 16.46 o 1 7 1 42.23 30.79 10.10 o 2 7 1 237.36 214.70 22.19 o 3 7 1 3526.52 3649.11 104.67 o 4 7 1 2388.88 2348.04 77.36 o 5 7 1 132.61 152.50 22.72 o 6 7 1 35.91 20.82 14.28 o -4 8 1 1424.31 1454.65 71.57 o -3 8 1 2110.88 2194.77 75.75 o -2 8 1 6069.52 6228.73 161.30 o -1 8 1 13648.60 13776.42 316.33 o 0 8 1 2760.56 2677.27 69.37 o 1 8 1 50.17 72.15 17.66 o 2 8 1 268.85 269.68 25.92 o 3 8 1 0.20 0.00 7.87 o 4 8 1 1053.79 1057.32 49.43 o -10 0 2 3318.93 3462.50 183.29 o -9 0 2 1159.01 967.18 79.31 o -8 0 2 46.45 90.76 28.56 o -7 0 2 9404.14 9055.78 368.76 o -6 0 2 12203.60 11387.21 445.41 o -5 0 2 9401.24 10136.14 271.44 o -4 0 2 32449.23 34032.06 1215.77 o -3 0 2 33572.31 35105.09 1242.32 o -2 0 2 88467.57 93090.95 3236.80 o -1 0 2 13231.77 16135.93 433.21 o 0 0 2 724.57 738.72 35.93 o 1 0 2 29.98 76.84 12.16 o 2 0 2 10994.74 10920.59 413.43 o 3 0 2 22796.01 23973.12 485.26 o 4 0 2 24425.40 25526.74 518.68 o 5 0 2 2703.23 2790.76 67.36 o 6 0 2 25483.62 24584.93 771.23 o 7 0 2 40030.12 41320.27 1061.78 o 8 0 2 4928.44 5299.34 234.18 o 9 0 2 12.18 0.00 17.77 o 10 0 2 14.69 87.69 30.58 o -10 1 2 4896.81 4873.57 165.99 o -9 1 2 4555.62 4582.21 154.43 o -8 1 2 8573.27 8890.79 204.79 o -7 1 2 11723.57 12052.08 265.43 o -6 1 2 16357.30 16415.83 349.14 o -5 1 2 2795.28 2643.76 77.49 o -4 1 2 14.24 29.72 7.28 o -3 1 2 2577.73 2557.29 62.66 o -2 1 2 26564.10 28863.49 594.41 o -1 1 2 16841.91 19184.29 343.49 o 0 1 2 3404.85 3371.23 111.35 o 1 1 2 15303.18 17181.02 803.50 o 2 1 2 78866.08 80867.75 4278.68 o 3 1 2 26155.62 27255.67 524.54 o 4 1 2 3481.25 3479.35 63.25 o 5 1 2 55.65 67.07 12.34 o 6 1 2 11.40 11.03 5.57 o 7 1 2 2259.40 2200.68 59.87 o 8 1 2 10338.87 10136.56 232.60 o 9 1 2 3998.20 4027.37 138.07 o 10 1 2 3992.07 4093.86 144.58 o -10 2 2 1606.15 1662.61 115.37 o -9 2 2 88.45 52.73 19.66 o -8 2 2 686.66 651.79 33.58 o -7 2 2 2180.00 2228.19 67.79 o -6 2 2 5031.12 4918.71 103.26 o -5 2 2 2776.61 2676.91 61.44 o -4 2 2 4848.29 4568.57 82.68 o -3 2 2 9698.44 10076.92 167.67 o -2 2 2 9493.72 9320.99 154.15 o -1 2 2 6440.20 6766.86 111.88 o 0 2 2 35.99 40.66 9.71 o 1 2 2 434.44 526.70 20.26 o 2 2 2 367.06 292.40 10.94 o 3 2 2 10373.26 10850.33 196.16 o 4 2 2 3807.02 3696.70 67.67 o 5 2 2 134.69 165.35 19.36 o 6 2 2 6481.44 6251.99 111.99 o 7 2 2 8107.10 8221.00 144.96 o 8 2 2 2568.72 2530.50 132.67 o 9 2 2 57.67 33.47 15.17 o 10 2 2 79.83 93.23 23.81 o -9 3 2 443.29 450.90 31.48 o -8 3 2 22.03 14.53 10.24 o -7 3 2 59.93 41.62 11.07 o -6 3 2 71.98 99.55 29.92 o -5 3 2 117.13 134.79 19.63 o -4 3 2 96.42 119.49 9.90 o -3 3 2 0.29 7.60 4.94 o -2 3 2 346.64 419.53 13.76 o -1 3 2 55.94 60.37 4.71 o 0 3 2 2076.39 2128.94 40.61 o 1 3 2 356.91 342.61 10.56 o 2 3 2 1254.83 1303.31 27.21 o 3 3 2 1404.27 1501.39 31.82 o 4 3 2 708.92 764.30 20.96 o 5 3 2 88.72 102.57 21.08 o 6 3 2 0.13 7.94 5.16 o 7 3 2 61.46 73.23 10.52 o 8 3 2 35.77 39.17 11.07 o 9 3 2 20.36 36.17 16.47 o -9 4 2 130.31 149.98 26.19 o -8 4 2 44.36 62.78 17.89 o -7 4 2 2545.90 2599.77 141.62 o -6 4 2 4396.56 4230.57 171.85 o -5 4 2 69.13 82.57 13.09 o -4 4 2 1404.52 1352.02 70.36 o -3 4 2 4651.86 4806.51 100.57 o -2 4 2 3813.43 3695.86 79.17 o -1 4 2 926.88 972.81 27.68 o 0 4 2 270.99 233.31 13.00 o 1 4 2 298.45 297.82 13.50 o 2 4 2 723.83 687.65 18.08 o 3 4 2 1723.79 1676.94 35.13 o 4 4 2 883.10 903.44 35.56 o 5 4 2 144.56 142.12 15.67 o 6 4 2 3738.33 3584.87 82.21 o 7 4 2 2638.99 2646.98 87.28 o 8 4 2 824.22 881.27 39.75 o 9 4 2 202.09 279.00 47.13 o -8 5 2 3759.78 4192.71 155.95 o -7 5 2 7652.53 7636.04 183.57 o -6 5 2 6038.35 6249.22 152.86 o -5 5 2 385.06 368.10 24.90 o -4 5 2 1453.86 1411.80 49.20 o -3 5 2 333.28 337.95 22.60 o -2 5 2 10496.55 9872.80 224.02 o -1 5 2 4298.87 4151.83 104.93 o 0 5 2 4013.60 3758.76 90.32 o 1 5 2 11292.78 10802.73 229.67 o 2 5 2 28954.38 27912.83 499.60 o 3 5 2 9047.06 8922.42 205.56 o 4 5 2 1203.14 1126.29 51.03 o 5 5 2 66.96 76.11 13.09 o 6 5 2 1220.65 1251.67 40.15 o 7 5 2 1581.11 1420.71 52.15 o 8 5 2 2684.10 2802.59 85.55 o -7 6 2 4980.12 5147.40 166.87 o -6 6 2 7835.39 7869.74 233.41 o -5 6 2 2002.00 2068.09 83.06 o -4 6 2 6597.37 6539.06 195.92 o -3 6 2 20460.70 19384.57 516.93 o -2 6 2 21200.01 20723.00 449.41 o -1 6 2 7455.65 7021.34 325.54 o 0 6 2 1527.14 1444.33 41.01 o 1 6 2 105.72 140.20 12.57 o 2 6 2 4704.56 4718.76 122.05 o 3 6 2 10599.30 10159.66 235.57 o 4 6 2 6547.39 6492.47 162.10 o 5 6 2 3735.29 3891.68 109.02 o 6 6 2 12735.64 12441.71 287.68 o 7 6 2 12230.69 13027.83 365.95 o -6 7 2 4556.00 4796.56 245.18 o -5 7 2 1583.88 1733.46 111.07 o -4 7 2 33.47 31.89 15.14 o -3 7 2 1780.09 1741.02 61.99 o -2 7 2 8393.68 8006.16 232.06 o -1 7 2 5309.78 5222.97 135.18 o 0 7 2 1651.31 1624.17 56.29 o 1 7 2 9212.41 8884.39 177.50 o 2 7 2 16399.76 15950.34 358.37 o 3 7 2 8296.72 8281.25 202.10 o 4 7 2 2522.22 2459.83 80.22 o 5 7 2 110.12 137.69 20.29 o 6 7 2 67.06 55.50 33.34 o -3 8 2 5172.93 5199.10 141.29 o -2 8 2 3450.56 3423.03 101.93 o -1 8 2 635.00 720.44 49.49 o 0 8 2 200.44 182.46 25.79 o 1 8 2 2.22 24.10 12.06 o 2 8 2 1207.48 1307.38 54.38 o 3 8 2 1121.66 1236.59 53.80 o -10 1 3 988.56 996.13 59.70 o -9 1 3 4063.33 4006.47 146.11 o -8 1 3 2000.13 2019.45 65.72 o -7 1 3 304.78 360.46 42.38 o -6 1 3 35.69 34.25 24.40 o -5 1 3 1032.89 1047.98 39.65 o -4 1 3 1986.17 1982.36 52.64 o -3 1 3 8224.48 8033.35 250.80 o -2 1 3 6946.99 7763.85 143.97 o -1 1 3 72.28 42.11 6.14 o 0 1 3 3122.02 3534.10 100.86 o 1 1 3 20189.51 20580.06 541.27 o 2 1 3 3107.27 3050.00 73.87 o 3 1 3 888.73 996.26 52.90 o 4 1 3 232.78 265.22 11.68 o 5 1 3 1356.60 1315.80 31.88 o 6 1 3 2602.13 2631.68 61.88 o 7 1 3 2911.49 2747.07 66.32 o 8 1 3 517.13 503.96 27.55 o 9 1 3 2229.73 2111.64 122.13 o 10 1 3 2338.00 2399.17 99.58 o -10 2 3 385.82 379.86 40.56 o -9 2 3 163.83 224.13 23.47 o -8 2 3 12271.42 11993.38 268.95 o -7 2 3 19707.67 19344.20 412.42 o -6 2 3 5301.56 5354.72 130.56 o -5 2 3 9815.95 9710.39 185.31 o -4 2 3 17272.59 18238.33 386.96 o -3 2 3 13855.00 13695.54 252.97 o -2 2 3 79.12 81.10 8.22 o -1 2 3 0.31 68.27 24.48 o 0 2 3 1118.59 1032.01 38.44 o 1 2 3 12013.15 11269.13 305.20 o 2 2 3 7210.68 6740.87 111.57 o 3 2 3 13953.73 13889.71 226.09 o 4 2 3 6614.99 6818.78 117.38 o 5 2 3 19523.53 20060.54 325.85 o 6 2 3 22990.29 23121.79 375.85 o 7 2 3 2557.47 2513.00 62.41 o 8 2 3 178.99 158.67 17.92 o 9 2 3 659.64 714.35 69.12 o 10 2 3 2583.06 2509.59 122.37 o -9 3 3 6301.10 6621.46 164.19 o -8 3 3 4907.49 4944.07 127.80 o -7 3 3 2725.08 2756.83 80.86 o -6 3 3 823.11 823.23 35.66 o -5 3 3 1090.11 1061.75 32.97 o -4 3 3 2061.20 2185.68 52.40 o -3 3 3 26351.78 26250.27 422.56 o -2 3 3 25715.93 26405.31 422.97 o -1 3 3 21948.52 21490.05 344.19 o 0 3 3 25883.20 26054.06 569.47 o 1 3 3 71059.82 58475.93 1525.01 o 2 3 3 15070.88 15394.18 246.58 o 3 3 3 297.59 362.54 18.01 o 4 3 3 1659.44 1678.49 36.59 o 5 3 3 10257.63 9928.53 169.39 o 6 3 3 11361.53 11500.42 196.18 o 7 3 3 6638.84 6589.56 121.07 o 8 3 3 3631.75 3555.04 130.35 o 9 3 3 5805.99 5896.85 150.22 o -9 4 3 498.87 533.05 52.27 o -8 4 3 8864.69 9058.57 260.29 o -7 4 3 16713.31 17180.04 453.84 o -6 4 3 5263.12 5180.49 185.10 o -5 4 3 8167.84 8323.54 191.14 o -4 4 3 23009.02 23013.61 484.27 o -3 4 3 10676.21 10677.28 204.49 o -2 4 3 618.36 631.08 22.57 o -1 4 3 411.06 458.07 14.44 o 0 4 3 4342.89 4369.06 99.86 o 1 4 3 7995.74 7539.79 144.13 o 2 4 3 13495.60 13059.59 213.06 o 3 4 3 7433.50 7096.58 139.34 o 4 4 3 3887.74 3880.40 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