# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 04160 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 385.66 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 7.4870 _cell_length_b 23.2870 _cell_length_c 5.6750 _cell_angle_alpha 90.000 _cell_angle_beta 95.579 _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 -2 0 -6 2133.21 2337.41 128.06 o 0 0 -6 667.99 695.80 78.36 o 2 0 -6 1112.57 1035.59 85.48 o 4 0 -6 248.33 237.24 54.17 o -3 1 -6 2666.67 2793.00 156.31 o -1 1 -6 4719.91 4843.82 136.28 o 1 1 -6 3888.07 3852.64 119.04 o 3 1 -6 6116.49 5747.91 154.10 o 5 1 -6 4023.31 3869.74 127.74 o -2 2 -6 8130.36 8330.08 229.53 o 0 2 -6 12508.11 12391.41 250.55 o 2 2 -6 13353.70 13144.07 209.85 o 4 2 -6 12134.52 11359.58 245.28 o -3 3 -6 898.31 1032.70 113.90 o -1 3 -6 838.47 924.34 70.99 o 1 3 -6 2663.39 2583.80 115.88 o 3 3 -6 1779.18 1700.93 78.92 o 5 3 -6 1347.12 1358.99 99.15 o -2 4 -6 2623.32 2719.01 98.53 o 0 4 -6 3080.22 3074.22 111.41 o 2 4 -6 2508.50 2338.70 71.30 o 4 4 -6 1878.67 1885.94 84.89 o -3 5 -6 45.81 83.66 45.23 o -1 5 -6 434.72 394.23 43.91 o 1 5 -6 455.11 494.70 38.38 o 3 5 -6 1131.31 1144.38 64.60 o 5 5 -6 413.85 421.57 52.59 o -2 6 -6 2237.90 2299.47 149.85 o 0 6 -6 2858.94 2897.81 81.41 o 2 6 -6 1649.13 1716.22 75.85 o 4 6 -6 174.51 187.68 54.84 o -3 7 -6 1862.65 1941.61 93.36 o -1 7 -6 1265.61 1400.03 55.66 o 1 7 -6 1565.20 1590.35 58.38 o 3 7 -6 1198.18 1141.97 100.97 o -2 8 -6 9600.57 10131.99 234.59 o 0 8 -6 13461.56 13727.11 219.33 o 2 8 -6 13122.90 13133.65 215.98 o 4 8 -6 10898.60 9977.08 227.70 o -1 9 -6 6096.36 6428.51 171.39 o 1 9 -6 7489.39 7475.58 144.81 o 3 9 -6 6736.34 6479.18 169.40 o -2 10 -6 1835.41 2000.36 93.46 o 0 10 -6 734.69 630.40 66.85 o 2 10 -6 223.30 270.83 31.83 o 4 10 -6 42.27 100.20 29.96 o -1 11 -6 1426.12 1443.76 76.18 o 1 11 -6 1576.65 1579.78 79.65 o 3 11 -6 1692.06 1620.52 78.87 o -2 12 -6 3861.56 4095.26 139.34 o 0 12 -6 5571.19 5454.03 157.87 o 2 12 -6 5378.00 5326.10 152.84 o -1 13 -6 616.49 627.20 63.59 o 1 13 -6 1320.23 1342.60 130.55 o 3 13 -6 1420.97 1272.16 132.53 o 0 14 -6 2759.74 2815.08 122.01 o 2 14 -6 3000.07 3260.24 118.20 o -5 1 -5 5196.50 5594.25 153.44 o -3 1 -5 7763.11 8218.72 183.64 o -1 1 -5 9596.68 9294.91 190.33 o 1 1 -5 12342.11 12674.08 240.07 o 3 1 -5 8734.41 8376.26 183.57 o 5 1 -5 3305.87 2876.04 100.98 o 7 1 -5 783.49 812.86 65.87 o -4 2 -5 3223.46 3410.17 113.65 o -2 2 -5 3301.20 3358.51 101.81 o 0 2 -5 4660.71 4798.32 124.63 o 2 2 -5 2847.82 2809.42 92.73 o 4 2 -5 4039.82 3903.69 117.49 o 6 2 -5 2291.93 2037.46 86.84 o -5 3 -5 16.18 73.71 28.97 o -3 3 -5 2287.25 2412.70 87.76 o -1 3 -5 5158.56 5416.88 133.81 o 1 3 -5 9356.08 9181.79 190.49 o 3 3 -5 8170.37 8160.93 181.66 o 5 3 -5 11584.57 10838.19 230.49 o 7 3 -5 8274.06 7311.36 187.50 o -4 4 -5 3123.29 3255.83 106.59 o -2 4 -5 5356.94 5339.81 292.65 o 0 4 -5 7516.94 7692.16 168.11 o 2 4 -5 7116.10 6944.60 226.06 o 4 4 -5 6560.95 6533.59 167.49 o 6 4 -5 5035.66 4674.02 138.79 o -5 5 -5 8858.07 9317.98 320.57 o -3 5 -5 14241.63 14884.89 276.40 o -1 5 -5 19276.05 19780.99 337.14 o 1 5 -5 16811.40 16448.77 353.22 o 3 5 -5 14007.17 13128.21 253.41 o 5 5 -5 6095.52 5728.52 152.58 o -4 6 -5 3432.55 3975.36 189.69 o -2 6 -5 7240.63 7373.42 164.89 o 0 6 -5 7177.39 7163.19 130.48 o 2 6 -5 7900.64 7995.44 140.81 o 4 6 -5 5196.56 4911.55 135.11 o 6 6 -5 2800.74 2703.32 102.02 o -5 7 -5 652.31 751.34 67.63 o -3 7 -5 1154.44 1154.08 67.19 o -1 7 -5 2574.50 2515.28 86.24 o 1 7 -5 5011.31 5031.85 104.43 o 3 7 -5 8635.92 8164.39 144.71 o 5 7 -5 7158.31 6514.94 166.04 o -4 8 -5 52.80 27.89 33.46 o -2 8 -5 135.26 162.76 33.82 o 0 8 -5 202.18 247.63 27.43 o 2 8 -5 1521.99 1613.05 54.57 o 4 8 -5 2168.11 1936.56 80.71 o 6 8 -5 1544.60 1385.61 72.64 o -5 9 -5 2372.08 2727.26 112.64 o -3 9 -5 4633.05 4684.50 141.55 o -1 9 -5 5598.21 5464.51 126.51 o 1 9 -5 4963.45 4895.52 103.13 o 3 9 -5 3342.32 3250.56 81.80 o 5 9 -5 2788.34 2838.94 102.87 o -4 10 -5 103.55 118.82 34.21 o -2 10 -5 63.07 89.96 30.56 o 0 10 -5 491.72 540.71 45.91 o 2 10 -5 1868.43 1986.98 110.18 o 4 10 -5 2347.52 2200.75 86.87 o 6 10 -5 1007.83 1000.97 70.12 o -3 11 -5 6220.04 6724.14 178.96 o -1 11 -5 9287.85 9166.04 207.44 o 1 11 -5 12968.42 13180.88 319.69 o 3 11 -5 7877.62 7420.63 138.29 o 5 11 -5 2695.44 2535.04 97.77 o -4 12 -5 5494.45 5796.27 170.91 o -2 12 -5 8265.32 8115.71 197.85 o 0 12 -5 7032.90 7049.44 172.62 o 2 12 -5 5783.04 5726.87 116.61 o 4 12 -5 4011.43 3562.56 170.39 o -3 13 -5 787.36 902.55 71.17 o -1 13 -5 3741.49 3906.48 124.70 o 1 13 -5 6371.66 6451.54 166.22 o 3 13 -5 8083.67 7879.35 146.19 o 5 13 -5 6319.38 5669.24 155.56 o -2 14 -5 1412.71 1345.56 78.44 o 0 14 -5 3153.92 3200.66 109.86 o 2 14 -5 4979.02 4882.24 139.17 o 4 14 -5 6351.67 5993.17 187.29 o -3 15 -5 6372.17 6561.81 183.37 o -1 15 -5 9212.99 9013.82 213.34 o 1 15 -5 7279.21 7156.49 179.98 o 3 15 -5 5831.52 5607.04 222.08 o -2 16 -5 4150.21 4229.99 214.46 o 0 16 -5 4093.66 4031.62 128.32 o 2 16 -5 3113.18 3158.38 233.76 o 4 16 -5 2186.00 1904.52 133.53 o -1 17 -5 1095.68 1113.98 92.94 o 1 17 -5 2048.93 2144.69 92.86 o 3 17 -5 1365.26 1453.51 76.59 o -2 18 -5 1029.51 1087.64 80.40 o 0 18 -5 909.30 991.76 67.41 o 2 18 -5 1884.96 1895.90 96.17 o -1 19 -5 1523.08 1503.28 99.15 o 1 19 -5 1373.74 1394.89 149.27 o 0 20 -5 1072.86 1158.41 76.88 o -6 0 -4 5598.77 6068.57 222.33 o -4 0 -4 13881.76 13597.01 355.19 o -2 0 -4 36870.23 37819.63 793.05 o 0 0 -4 46139.60 47887.26 971.31 o 2 0 -4 47616.44 38878.75 812.60 o 4 0 -4 31564.34 31796.94 695.47 o 6 0 -4 20309.39 19589.88 485.08 o 8 0 -4 8587.80 7792.51 274.18 o -7 1 -4 1497.94 1568.11 87.14 o -5 1 -4 3469.99 3438.65 107.12 o -3 1 -4 7229.89 7244.74 157.31 o -1 1 -4 12952.22 13440.00 235.64 o 1 1 -4 11366.30 11256.42 206.05 o 3 1 -4 10204.59 10532.82 157.86 o 5 1 -4 4817.99 4534.51 121.71 o 7 1 -4 3898.83 3269.65 109.88 o -6 2 -4 3621.16 3526.46 113.81 o -4 2 -4 5977.14 5909.82 141.61 o -2 2 -4 4785.56 4763.97 116.32 o 0 2 -4 2635.82 2623.91 79.78 o 2 2 -4 169.95 361.89 124.42 o 4 2 -4 151.35 245.99 103.21 o 6 2 -4 1634.91 1392.92 66.65 o 8 2 -4 2341.91 2278.39 95.82 o -5 3 -4 897.58 949.55 57.89 o -3 3 -4 2081.48 2220.94 77.20 o -1 3 -4 2661.91 2560.15 265.73 o 1 3 -4 4002.18 4189.17 192.01 o 3 3 -4 2010.78 2153.72 70.01 o 5 3 -4 3756.07 3620.51 160.95 o 7 3 -4 1734.13 1591.71 74.48 o -6 4 -4 4001.74 4294.60 192.17 o -4 4 -4 7620.31 7708.63 168.48 o -2 4 -4 9459.96 9474.72 183.70 o 0 4 -4 14290.22 12920.29 823.62 o 2 4 -4 14390.25 14648.23 206.56 o 4 4 -4 12221.21 11428.31 219.67 o 6 4 -4 4969.67 4385.39 124.39 o -5 5 -4 21.37 56.24 25.07 o -3 5 -4 410.43 405.45 40.68 o -1 5 -4 224.93 278.84 33.05 o 1 5 -4 174.44 200.27 21.72 o 3 5 -4 332.78 395.89 28.45 o 5 5 -4 98.63 142.90 27.95 o 7 5 -4 26.85 46.32 22.49 o -6 6 -4 4813.81 4967.95 147.09 o -4 6 -4 8168.86 8406.40 324.54 o -2 6 -4 15541.10 15469.93 264.83 o 0 6 -4 19195.39 19357.99 259.66 o 2 6 -4 27771.26 28687.17 362.90 o 4 6 -4 18011.88 17208.21 299.57 o 6 6 -4 9823.06 9259.08 348.40 o -5 7 -4 2151.67 2110.43 88.98 o -3 7 -4 8091.49 8038.40 139.68 o -1 7 -4 12355.59 12766.72 188.21 o 1 7 -4 14728.14 15033.97 212.44 o 3 7 -4 9015.97 8943.59 143.93 o 5 7 -4 8420.31 8062.96 241.13 o 7 7 -4 4037.14 3661.25 117.64 o -6 8 -4 3810.28 3699.28 126.28 o -4 8 -4 5328.50 5393.68 147.24 o -2 8 -4 2839.87 2893.55 84.58 o 0 8 -4 1083.62 1046.63 105.76 o 2 8 -4 82.06 217.56 95.33 o 4 8 -4 200.36 235.11 33.36 o 6 8 -4 1403.25 1252.70 64.43 o -5 9 -4 4872.62 5155.78 150.03 o -3 9 -4 5029.04 4924.11 135.77 o -1 9 -4 5232.80 5237.71 164.76 o 1 9 -4 3469.75 3453.56 76.85 o 3 9 -4 4516.50 4548.56 92.59 o 5 9 -4 4563.31 4444.79 123.89 o 7 9 -4 3437.53 3237.30 109.87 o -6 10 -4 3871.90 4206.32 138.44 o -4 10 -4 10106.34 10418.75 503.80 o -2 10 -4 16772.09 16696.95 305.98 o 0 10 -4 30549.09 31899.61 399.54 o 2 10 -4 27994.37 27225.43 350.66 o 4 10 -4 25865.74 24833.08 405.12 o 6 10 -4 12454.77 11973.45 242.34 o -5 11 -4 3012.09 3050.76 113.67 o -3 11 -4 5239.26 5520.31 197.14 o -1 11 -4 8563.50 8510.75 185.99 o 1 11 -4 8880.95 8816.71 255.45 o 3 11 -4 10463.49 10119.70 162.46 o 5 11 -4 7250.25 6645.30 198.80 o 7 11 -4 3835.24 3487.66 115.27 o -4 12 -4 3061.95 3017.48 109.82 o -2 12 -4 3772.67 3801.10 116.45 o 0 12 -4 1724.54 1758.73 52.21 o 2 12 -4 164.52 171.91 22.82 o 4 12 -4 376.75 422.28 41.72 o 6 12 -4 885.57 835.95 84.08 o -5 13 -4 1110.60 1155.42 72.33 o -3 13 -4 866.46 916.92 60.72 o -1 13 -4 287.53 290.70 58.23 o 1 13 -4 266.17 284.49 42.26 o 3 13 -4 732.87 768.38 38.57 o 5 13 -4 149.41 185.22 31.03 o -4 14 -4 1679.99 1910.13 175.94 o -2 14 -4 4982.41 4650.98 133.81 o 0 14 -4 3929.85 4032.23 132.12 o 2 14 -4 3568.09 3536.98 81.70 o 4 14 -4 916.83 850.93 68.01 o 6 14 -4 1284.04 1223.94 63.87 o -5 15 -4 780.57 824.22 69.70 o -3 15 -4 175.49 256.91 39.25 o -1 15 -4 832.03 928.26 61.14 o 1 15 -4 412.15 449.24 46.28 o 3 15 -4 67.89 103.30 20.57 o 5 15 -4 681.66 781.22 56.23 o -4 16 -4 6445.40 6347.66 175.33 o -2 16 -4 8695.37 8857.66 403.82 o 0 16 -4 15467.88 15769.20 312.70 o 2 16 -4 17275.27 16639.87 310.79 o 4 16 -4 12484.30 11331.89 227.37 o 6 16 -4 5677.37 5271.71 279.65 o -3 17 -4 10192.17 9689.01 225.29 o -1 17 -4 12140.77 11745.63 245.92 o 1 17 -4 12674.91 12498.49 253.46 o 3 17 -4 8439.11 8453.47 206.26 o 5 17 -4 7861.27 7930.12 182.28 o -4 18 -4 2343.76 2203.19 116.38 o -2 18 -4 1698.11 1646.23 80.42 o 0 18 -4 1074.93 1131.50 64.96 o 2 18 -4 591.28 596.38 116.96 o 4 18 -4 340.82 393.96 68.75 o -3 19 -4 3205.03 3502.01 124.02 o -1 19 -4 1228.89 1250.65 69.81 o 1 19 -4 568.96 681.87 58.75 o 3 19 -4 1175.95 1404.35 81.01 o -2 20 -4 5899.73 6075.37 169.36 o 0 20 -4 7321.89 7278.73 182.20 o 2 20 -4 8684.52 8806.54 203.17 o -1 21 -4 5207.17 5100.14 150.60 o 1 21 -4 5170.24 5197.18 149.02 o 3 21 -4 5196.23 5501.32 218.35 o -2 22 -4 595.41 567.70 60.82 o 0 22 -4 667.81 759.53 65.15 o 2 22 -4 495.24 557.96 87.47 o -1 23 -4 2341.06 2367.26 102.33 o 1 23 -4 1621.88 1732.91 91.86 o -7 1 -3 1543.58 1698.95 77.61 o -5 1 -3 4252.94 4122.18 109.90 o -3 1 -3 7540.09 7377.69 146.71 o -1 1 -3 10079.73 10340.89 180.61 o 1 1 -3 14769.60 15193.46 245.93 o 3 1 -3 18902.03 19360.71 245.98 o 5 1 -3 15447.08 14936.40 260.82 o 7 1 -3 7688.72 6864.90 163.63 o -6 2 -3 1852.99 1901.36 75.62 o -4 2 -3 2197.29 2157.12 71.58 o -2 2 -3 3161.32 3220.80 82.15 o 0 2 -3 11618.09 12416.80 207.29 o 2 2 -3 12123.00 12899.23 217.39 o 4 2 -3 7042.40 6079.89 156.56 o 6 2 -3 4202.26 4134.80 113.51 o 8 2 -3 2083.23 1947.59 83.76 o -7 3 -3 7164.10 7454.27 175.87 o -5 3 -3 20411.82 20449.35 338.59 o -3 3 -3 35073.55 35048.41 513.08 o -1 3 -3 45188.36 47197.63 661.72 o 1 3 -3 33208.09 35844.57 893.36 o 3 3 -3 25077.57 26340.21 323.85 o 5 3 -3 9309.92 9055.59 181.16 o 7 3 -3 2291.39 1999.55 79.13 o -6 4 -3 5489.68 5260.10 133.97 o -4 4 -3 9831.26 9707.81 184.92 o -2 4 -3 17889.86 18198.66 287.07 o 0 4 -3 23922.70 25789.92 384.43 o 2 4 -3 12789.47 13263.71 180.76 o 4 4 -3 9799.30 8804.96 1176.82 o 6 4 -3 4009.81 3636.06 105.14 o 8 4 -3 2911.02 2651.11 120.77 o -7 5 -3 8.83 79.02 65.77 o -5 5 -3 774.73 720.33 46.65 o -3 5 -3 3227.54 2916.29 186.38 o -1 5 -3 16589.63 16254.83 344.17 o 1 5 -3 29689.30 31613.26 381.52 o 3 5 -3 30905.71 31362.36 380.42 o 5 5 -3 22599.63 22900.85 369.00 o 7 5 -3 15132.31 14696.86 277.75 o -6 6 -3 1965.32 2024.92 81.93 o -4 6 -3 3264.27 3355.10 91.23 o -2 6 -3 7675.96 7683.40 145.13 o 0 6 -3 9441.99 9499.44 139.34 o 2 6 -3 9881.20 9849.52 144.22 o 4 6 -3 9432.77 9169.63 137.25 o 6 6 -3 8189.53 7715.38 169.56 o 8 6 -3 4951.26 4594.79 135.54 o -7 7 -3 7334.72 7444.96 214.95 o -5 7 -3 11913.89 12544.09 247.77 o -3 7 -3 24086.88 24743.91 315.75 o -1 7 -3 24261.37 24038.15 326.86 o 1 7 -3 26726.43 27796.17 341.87 o 3 7 -3 11394.03 11174.14 160.55 o 5 7 -3 6656.39 6300.03 142.04 o 7 7 -3 866.74 754.42 55.25 o -6 8 -3 2157.54 2255.76 89.04 o -4 8 -3 3969.83 3977.64 83.87 o -2 8 -3 4619.92 4529.21 83.90 o 0 8 -3 2887.86 2891.24 61.28 o 2 8 -3 2951.96 3070.55 65.00 o 4 8 -3 1637.65 1591.80 45.15 o 6 8 -3 1014.00 1018.54 72.89 o 8 8 -3 221.68 233.06 35.44 o -7 9 -3 1604.68 1647.68 79.11 o -5 9 -3 5488.55 5360.32 179.34 o -3 9 -3 6501.79 6316.40 108.60 o -1 9 -3 10432.12 10126.33 194.02 o 1 9 -3 9630.37 9425.86 141.23 o 3 9 -3 11278.33 11621.82 198.07 o 5 9 -3 5593.69 5407.35 135.27 o 7 9 -3 2601.24 2562.94 91.17 o -6 10 -3 1752.92 1657.31 77.33 o -4 10 -3 1914.29 1905.25 76.35 o -2 10 -3 2455.93 2309.98 54.91 o 0 10 -3 5149.44 4894.36 87.22 o 2 10 -3 4761.82 4623.85 86.82 o 4 10 -3 1419.66 1477.54 45.59 o 6 10 -3 310.69 309.32 36.54 o 8 10 -3 222.47 263.12 38.00 o -7 11 -3 181.07 241.76 43.65 o -5 11 -3 1406.83 1451.19 70.39 o -3 11 -3 3929.70 3735.39 123.75 o -1 11 -3 8619.83 8053.40 318.06 o 1 11 -3 13559.21 13272.12 185.87 o 3 11 -3 16680.45 16663.46 227.98 o 5 11 -3 12601.09 11824.71 273.85 o 7 11 -3 7219.10 6282.10 401.99 o -6 12 -3 898.51 980.66 64.20 o -4 12 -3 1603.24 1613.51 84.16 o -2 12 -3 8991.03 8688.73 182.04 o 0 12 -3 9388.00 8891.76 319.76 o 2 12 -3 12195.30 12326.90 179.11 o 4 12 -3 5922.19 5646.21 103.48 o 6 12 -3 8809.32 8430.82 181.98 o -5 13 -3 12390.63 12085.49 252.95 o -3 13 -3 25140.19 24697.56 414.67 o -1 13 -3 22722.12 22127.62 368.86 o 1 13 -3 23551.20 22518.32 671.41 o 3 13 -3 11923.55 11483.89 173.07 o 5 13 -3 7200.09 6746.36 151.35 o 7 13 -3 1738.05 1660.78 72.95 o -6 14 -3 6446.95 6718.26 178.38 o -4 14 -3 11361.96 11393.33 259.02 o -2 14 -3 17438.25 16643.57 299.29 o 0 14 -3 13002.09 12477.19 235.52 o 2 14 -3 7480.78 6859.24 180.97 o 4 14 -3 4389.28 4207.89 88.00 o 6 14 -3 2198.71 2002.17 76.86 o -5 15 -3 491.68 554.62 54.95 o -3 15 -3 1099.40 1150.62 61.12 o -1 15 -3 4029.23 3921.85 111.21 o 1 15 -3 9828.09 9162.35 188.76 o 3 15 -3 14644.02 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