# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' L5 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 283.31 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 3.5857 _cell_length_b 9.0144 _cell_length_c 19.9360 _cell_angle_alpha 90.000 _cell_angle_beta 90.284 _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 0 2626.16 2345.13 46.92 o 1 1 0 24764.75 24966.27 444.21 o 2 1 0 7215.10 6911.94 65.93 o 3 1 0 5725.83 5708.83 85.71 o 0 2 0 1231.15 1218.88 25.56 o 1 2 0 2784.91 3086.24 30.43 o 2 2 0 17413.49 16707.40 250.51 o 3 2 0 562.15 531.32 16.75 o 4 2 0 4737.87 4811.83 117.68 o 1 3 0 18876.84 19053.47 737.40 o 2 3 0 6754.56 6610.04 109.32 o 3 3 0 2060.03 2053.39 46.69 o 4 3 0 1555.57 1548.30 72.45 o 0 4 0 41344.23 38950.05 236.07 o 1 4 0 1309.12 1171.73 52.59 o 2 4 0 4395.51 4248.05 173.86 o 3 4 0 11.66 24.23 10.99 o 1 5 0 9339.90 8439.30 368.43 o 2 5 0 4582.60 4425.64 148.65 o 3 5 0 9120.23 8804.62 377.83 o 0 6 0 312.33 297.95 32.40 o 1 6 0 611.13 564.56 51.80 o 2 6 0 11737.33 11142.05 405.37 o 3 6 0 64.38 50.57 14.65 o 1 7 0 10106.68 9593.98 337.87 o 2 7 0 716.24 707.00 29.02 o 3 7 0 512.77 499.30 77.54 o 0 8 0 27408.29 27319.57 331.30 o 1 8 0 3256.09 3229.03 100.24 o 2 8 0 1815.26 1658.23 100.83 o 1 9 0 3091.55 3141.31 87.19 o 2 9 0 582.60 568.60 55.50 o 0 10 0 1686.48 1786.43 88.48 o 1 10 0 1414.95 1459.70 57.91 o -3 0 1 12211.55 12554.21 1025.25 o -1 0 1 3176.96 3313.52 39.56 o 1 0 1 52568.28 51619.38 324.13 o 3 0 1 11291.43 11167.57 470.18 o -4 1 1 2294.48 2555.15 85.58 o -3 1 1 3094.03 3079.62 48.44 o -2 1 1 7481.64 7158.56 159.58 o -1 1 1 55.91 72.32 4.58 o 0 1 1 29873.14 30289.19 971.74 o 1 1 1 29972.35 30264.50 620.92 o 2 1 1 7165.25 6720.40 117.00 o 3 1 1 2491.27 2424.63 59.92 o 4 1 1 3237.67 3484.33 93.67 o -4 2 1 15.70 65.62 27.76 o -3 2 1 730.28 735.00 23.59 o -2 2 1 365.11 351.10 9.82 o -1 2 1 66703.88 70605.52 849.45 o 0 2 1 661.56 683.01 38.24 o 1 2 1 989.35 1186.34 72.96 o 2 2 1 183.65 181.54 19.04 o 3 2 1 1162.75 1166.00 32.93 o -4 3 1 3364.13 3432.94 104.23 o -3 3 1 2973.45 3009.18 116.49 o -2 3 1 10896.01 11375.72 376.82 o -1 3 1 287.10 282.11 10.99 o 0 3 1 17023.15 16517.81 347.77 o 1 3 1 9307.64 10729.98 504.54 o 2 3 1 11632.40 12123.60 430.09 o 3 3 1 3663.78 3714.94 57.93 o 4 3 1 1761.45 1897.25 79.42 o -3 4 1 11390.92 11243.82 569.36 o -2 4 1 1279.07 1310.75 31.35 o -1 4 1 630.99 682.86 49.72 o 0 4 1 1841.31 1751.62 32.98 o 1 4 1 36366.96 35869.33 2057.45 o 2 4 1 0.51 20.62 11.70 o 3 4 1 8785.24 8930.87 239.71 o -3 5 1 1412.65 1442.63 36.00 o -2 5 1 16624.47 16433.65 496.69 o -1 5 1 87.96 107.96 17.96 o 0 5 1 27496.69 26037.31 878.14 o 1 5 1 3521.28 3343.88 174.03 o 2 5 1 2332.73 2386.00 178.62 o 3 5 1 2341.10 2413.16 46.16 o -3 6 1 1342.32 1318.26 47.62 o -2 6 1 2636.84 2359.69 45.28 o -1 6 1 26139.32 24340.30 1302.57 o 0 6 1 3064.68 3077.97 63.58 o 1 6 1 2751.37 2725.85 110.92 o 2 6 1 0.07 6.38 10.35 o 3 6 1 1424.74 1419.54 46.42 o -3 7 1 1116.41 1068.96 45.85 o -2 7 1 1177.96 1058.55 47.38 o -1 7 1 134.68 207.88 53.91 o 0 7 1 1860.78 1967.75 55.01 o 1 7 1 5767.34 5332.35 197.80 o 2 7 1 11411.51 10187.95 541.84 o 3 7 1 554.64 545.54 31.82 o -2 8 1 901.10 812.52 49.03 o -1 8 1 1897.26 1884.71 56.93 o 0 8 1 1207.23 1282.52 78.56 o 1 8 1 9110.63 8846.58 188.58 o 2 8 1 14.31 13.57 13.49 o -2 9 1 5639.46 4876.01 443.81 o -1 9 1 0.31 17.27 14.68 o 0 9 1 12016.46 13080.70 328.48 o 1 9 1 1202.01 1250.12 42.89 o 2 9 1 532.32 490.76 29.07 o -1 10 1 7983.31 8134.88 161.92 o 0 10 1 1633.71 1910.93 65.04 o 1 10 1 2268.58 2243.41 70.26 o -4 0 2 1039.18 1045.48 56.21 o -2 0 2 80266.86 80310.80 3518.02 o 0 0 2 7209.31 7656.01 671.08 o 2 0 2 2092.38 2085.77 46.44 o 4 0 2 8415.34 8817.57 149.28 o -4 1 2 1323.44 1379.34 64.02 o -3 1 2 5143.15 4807.86 189.25 o -2 1 2 169.13 186.77 11.24 o -1 1 2 30419.72 31843.57 629.64 o 0 1 2 9342.74 10447.81 242.00 o 1 1 2 14236.16 14328.32 146.20 o 2 1 2 6732.39 6642.00 166.18 o 3 1 2 6026.53 5779.13 109.87 o 4 1 2 9.01 34.00 15.41 o -4 2 2 4812.15 5122.96 245.62 o -3 2 2 142.34 158.05 11.06 o -2 2 2 162.05 230.70 21.83 o -1 2 2 1476.57 1541.51 63.58 o 0 2 2 34906.07 35464.21 990.78 o 1 2 2 5563.50 6289.16 202.34 o 2 2 2 17167.55 17011.25 297.61 o 3 2 2 183.62 230.76 15.86 o 4 2 2 301.05 361.30 21.12 o -4 3 2 1065.17 1175.36 46.40 o -3 3 2 6516.58 6471.33 153.68 o -2 3 2 375.22 382.83 16.61 o -1 3 2 18468.01 18331.88 190.14 o 0 3 2 15978.69 15239.21 491.94 o 1 3 2 4236.25 4484.90 307.16 o 2 3 2 9673.71 10060.00 383.81 o 3 3 2 4774.83 4801.03 78.91 o 4 3 2 8.24 26.58 17.33 o -3 4 2 346.10 398.65 26.23 o -2 4 2 25775.01 25203.90 749.72 o -1 4 2 1840.08 1691.18 66.81 o 0 4 2 10516.79 10189.76 208.48 o 1 4 2 66.32 81.88 11.91 o 2 4 2 1977.72 2091.59 99.41 o 3 4 2 572.20 602.05 20.67 o -3 5 2 3292.00 3204.78 67.46 o -2 5 2 189.80 228.80 24.91 o -1 5 2 6545.77 5950.53 303.10 o 0 5 2 10096.74 9980.90 333.71 o 1 5 2 29519.11 29759.11 1449.28 o 2 5 2 4739.59 4895.72 251.68 o 3 5 2 2027.75 2048.01 43.08 o -3 6 2 249.57 252.60 32.71 o -2 6 2 375.78 362.00 20.98 o -1 6 2 2188.41 2016.91 64.50 o 0 6 2 18911.61 20016.55 414.72 o 1 6 2 711.89 741.12 48.05 o 2 6 2 10128.62 9607.30 510.51 o 3 6 2 573.14 568.04 26.93 o -3 7 2 4350.32 4048.21 227.77 o -2 7 2 38.01 29.10 12.90 o -1 7 2 11979.66 11015.55 540.55 o 0 7 2 820.61 885.92 38.62 o 1 7 2 450.58 519.69 53.93 o 2 7 2 1307.98 1236.31 42.29 o 3 7 2 5045.14 4855.32 134.53 o -2 8 2 15095.63 12684.02 921.23 o -1 8 2 3161.25 2876.27 132.98 o 0 8 2 2833.11 2846.88 70.20 o 1 8 2 128.17 133.71 19.55 o 2 8 2 1667.24 1512.52 105.24 o -2 9 2 24.32 11.02 16.02 o -1 9 2 3470.73 3551.68 68.53 o 0 9 2 1030.85 1169.19 71.90 o 1 9 2 12450.89 12502.32 646.74 o 2 9 2 707.70 698.67 41.88 o -1 10 2 1607.21 1650.13 50.72 o 0 10 2 5508.91 5961.50 148.23 o 1 10 2 227.47 270.16 32.87 o -3 0 3 355.14 359.01 41.77 o -1 0 3 64603.77 64010.66 1987.45 o 1 0 3 28782.70 28468.25 833.75 o 3 0 3 155.77 171.28 16.34 o -4 1 3 1820.00 2022.17 77.74 o -3 1 3 24.02 21.43 8.00 o -2 1 3 18965.70 18227.85 286.55 o -1 1 3 49020.73 50150.23 706.60 o 0 1 3 10819.57 12166.34 157.55 o 1 1 3 8719.29 8682.76 90.67 o 2 1 3 12745.57 12336.62 75.27 o 3 1 3 41.40 40.33 9.29 o 4 1 3 4528.51 4614.77 76.68 o -4 2 3 91.13 124.27 21.85 o -3 2 3 19084.45 19209.18 509.17 o -2 2 3 494.10 506.15 13.46 o -1 2 3 3825.08 3975.00 123.75 o 0 2 3 1123.97 1172.93 36.02 o 1 2 3 479.44 475.68 18.07 o 2 2 3 536.48 531.16 22.71 o 3 2 3 19016.51 18861.68 167.39 o 4 2 3 43.14 54.92 14.23 o -4 3 3 3085.83 3280.22 118.44 o -3 3 3 80.94 86.83 19.04 o -2 3 3 6742.54 6861.75 72.73 o -1 3 3 8045.35 7698.22 208.23 o 0 3 3 27279.67 26969.66 913.82 o 1 3 3 8426.80 9375.73 686.44 o 2 3 3 2660.97 2737.55 122.26 o 3 3 3 0.03 19.09 8.46 o 4 3 3 1601.99 1907.51 51.04 o -3 4 3 619.19 611.28 30.06 o -2 4 3 547.55 598.79 38.05 o -1 4 3 28915.17 26716.85 1008.01 o 0 4 3 98.91 134.92 9.86 o 1 4 3 31514.43 32032.63 2202.60 o 2 4 3 929.17 987.82 47.66 o 3 4 3 253.56 283.92 16.10 o -3 5 3 41.79 62.78 27.55 o -2 5 3 11706.90 10948.25 288.07 o -1 5 3 3334.71 2959.30 165.78 o 0 5 3 5661.25 5431.88 170.94 o 1 5 3 5972.52 5784.10 276.87 o 2 5 3 9235.24 9312.29 567.76 o 3 5 3 27.50 58.96 14.06 o -3 6 3 9730.84 9220.13 122.76 o -2 6 3 333.59 340.14 19.90 o -1 6 3 3332.14 2872.28 106.84 o 0 6 3 63.98 58.07 9.92 o 1 6 3 2311.54 2126.31 116.04 o 2 6 3 1361.87 1312.68 45.42 o 3 6 3 10058.15 9831.49 494.83 o -3 7 3 202.41 180.36 41.44 o -2 7 3 2184.66 1868.46 82.01 o -1 7 3 6710.39 6272.35 218.56 o 0 7 3 17507.67 18129.61 919.76 o 1 7 3 1897.75 1927.01 46.30 o 2 7 3 2482.60 2332.11 76.91 o 3 7 3 58.61 62.76 16.70 o -2 8 3 793.79 714.88 47.16 o -1 8 3 10220.73 9683.69 347.68 o 0 8 3 219.89 213.39 26.32 o 1 8 3 7160.19 7143.63 92.59 o 2 8 3 784.99 754.36 77.89 o -2 9 3 8665.00 7999.69 425.70 o -1 9 3 1568.96 1701.29 58.63 o 0 9 3 425.34 449.06 33.51 o 1 9 3 474.08 460.81 34.96 o 2 9 3 6699.16 6161.48 377.14 o -1 10 3 2891.83 2969.87 66.32 o 0 10 3 1.73 -8.11 19.95 o 1 10 3 2311.15 2424.49 122.78 o -4 0 4 10891.71 11346.10 182.56 o -2 0 4 7232.48 7162.04 298.45 o 0 0 4 367.50 385.83 85.97 o 2 0 4 32682.90 31958.37 1319.84 o 4 0 4 1494.64 1564.48 64.66 o -4 1 4 89.13 130.41 30.71 o -3 1 4 6818.05 7449.03 127.02 o -2 1 4 4437.07 4247.65 100.39 o -1 1 4 19714.51 19123.17 809.64 o 0 1 4 16545.65 17995.23 497.18 o 1 1 4 16231.81 16025.20 275.03 o 2 1 4 70.29 64.67 7.57 o 3 1 4 4841.92 4679.06 52.91 o 4 1 4 1882.29 1992.14 51.47 o -4 2 4 149.53 182.26 25.41 o -3 2 4 1.28 14.06 12.36 o -2 2 4 21440.63 20581.18 643.96 o -1 2 4 820.14 932.64 47.21 o 0 2 4 36691.45 41542.16 724.88 o 1 2 4 403.53 458.30 19.93 o 2 2 4 161.50 359.31 28.40 o 3 2 4 226.12 250.05 18.71 o 4 2 4 5477.98 5862.27 124.52 o -4 3 4 73.79 76.52 22.27 o -3 3 4 7379.92 6424.18 121.11 o -2 3 4 5454.55 5779.72 369.32 o -1 3 4 5553.14 5434.09 219.93 o 0 3 4 27362.82 29161.07 804.79 o 1 3 4 7625.00 8032.12 277.00 o 2 3 4 1.80 11.26 5.67 o 3 3 4 7573.93 7629.08 150.08 o 4 3 4 1208.14 1334.82 36.93 o -3 4 4 518.13 511.15 39.35 o -2 4 4 4018.20 4011.58 106.98 o -1 4 4 182.20 228.68 23.56 o 0 4 4 3796.95 3942.02 102.20 o 1 4 4 1344.46 1353.66 77.84 o 2 4 4 33068.54 34509.20 1840.00 o 3 4 4 276.40 325.40 17.39 o -3 5 4 2476.92 2333.20 57.92 o -2 5 4 3578.34 3366.14 116.36 o -1 5 4 27316.85 24986.28 1262.38 o 0 5 4 9870.01 9601.55 200.39 o 1 5 4 4106.58 4120.00 191.96 o 2 5 4 85.01 127.19 27.90 o 3 5 4 3802.88 3783.45 163.41 o -3 6 4 1596.63 1537.92 50.82 o -2 6 4 10151.48 9564.63 142.93 o -1 6 4 413.58 421.45 28.83 o 0 6 4 18334.49 18773.55 645.10 o 1 6 4 1614.64 1484.85 81.74 o 2 6 4 416.51 416.29 31.97 o 3 6 4 597.40 654.47 29.00 o -3 7 4 5573.87 5098.85 95.83 o -2 7 4 831.01 764.25 48.45 o -1 7 4 909.48 900.40 43.99 o 0 7 4 2607.41 2737.66 175.27 o 1 7 4 10722.61 10146.47 466.73 o 2 7 4 0.01 1.25 11.47 o 3 7 4 3867.63 3898.43 69.72 o -2 8 4 3070.61 2899.74 219.20 o -1 8 4 582.21 548.50 28.47 o 0 8 4 1386.82 1481.69 51.61 o 1 8 4 1866.06 1910.00 81.77 o 2 8 4 7016.17 6424.66 159.54 o -2 9 4 607.77 533.69 37.73 o -1 9 4 12392.24 12434.36 374.71 o 0 9 4 563.48 629.63 38.61 o 1 9 4 2739.99 2862.21 75.08 o 2 9 4 56.80 45.91 19.06 o -1 10 4 8.84 4.59 17.21 o 0 10 4 6562.34 7186.35 285.52 o 1 10 4 987.06 1010.91 85.05 o -3 0 5 14505.79 14998.80 179.97 o -1 0 5 20193.27 18739.50 1746.22 o 1 0 5 255.97 379.40 14.25 o 3 0 5 15955.17 15099.71 178.33 o -4 1 5 3849.13 3773.04 105.12 o -3 1 5 8045.11 8401.30 92.80 o -2 1 5 8419.25 7886.88 215.80 o -1 1 5 6964.04 6507.40 484.04 o 0 1 5 24953.11 27348.78 777.30 o 1 1 5 40.17 51.06 5.01 o 2 1 5 14612.93 14534.28 200.62 o 3 1 5 2392.51 2392.63 47.48 o 4 1 5 2405.36 2632.35 87.48 o -4 2 5 101.35 123.69 23.50 o -3 2 5 3197.21 3221.26 264.20 o -2 2 5 651.22 662.10 28.95 o -1 2 5 1276.28 1339.25 148.12 o 0 2 5 200.33 214.95 7.02 o 1 2 5 56949.08 54832.55 1307.33 o 2 2 5 3.87 8.48 6.51 o 3 2 5 2275.93 2275.96 47.45 o 4 2 5 9.46 19.95 17.04 o -4 3 5 2074.88 2235.69 142.34 o -3 3 5 2442.85 2529.46 203.20 o -2 3 5 16011.38 15842.68 560.45 o -1 3 5 4874.64 4716.55 171.83 o 0 3 5 2522.63 2429.54 85.33 o 1 3 5 0.60 14.43 5.42 o 2 3 5 4790.43 4707.49 206.62 o 3 3 5 2196.91 2306.65 36.10 o -3 4 5 7398.17 7295.27 137.39 o -2 4 5 24.82 35.19 8.79 o -1 4 5 38064.76 33626.55 2184.56 o 0 4 5 4306.32 4433.13 101.11 o 1 4 5 627.21 873.98 53.94 o 2 4 5 1019.53 1041.67 30.85 o 3 4 5 7639.71 7763.36 229.03 o -3 5 5 1457.75 1316.26 61.72 o -2 5 5 2835.24 2597.73 41.88 o -1 5 5 4551.86 4032.59 242.19 o 0 5 5 12019.00 12184.23 422.73 o 1 5 5 27.45 50.15 11.53 o 2 5 5 10521.21 10196.09 727.90 o 3 5 5 1936.25 2061.09 74.49 o -3 6 5 1822.29 1842.96 78.17 o -2 6 5 180.92 208.72 30.19 o -1 6 5 2722.11 2451.77 165.66 o 0 6 5 4350.24 4602.61 214.74 o 1 6 5 23383.33 21796.29 948.49 o 2 6 5 1303.24 1251.35 75.40 o 3 6 5 2105.92 2167.55 79.12 o -3 7 5 1923.57 1832.22 83.44 o -2 7 5 12503.60 11593.18 259.42 o -1 7 5 1341.43 1315.10 63.02 o 0 7 5 4512.22 4419.42 225.83 o 1 7 5 183.49 196.18 22.43 o 2 7 5 2233.35 2214.16 75.75 o 3 7 5 659.86 705.56 43.61 o -2 8 5 157.51 123.10 22.70 o -1 8 5 6222.61 5908.83 85.17 o 0 8 5 2082.44 2161.76 61.48 o 1 8 5 887.09 853.75 40.33 o 2 8 5 1518.66 1460.10 44.25 o -2 9 5 387.53 389.46 34.33 o -1 9 5 856.44 846.54 35.60 o 0 9 5 9055.78 9324.50 225.37 o 1 9 5 0.40 21.35 17.90 o 2 9 5 7014.97 6414.27 249.20 o -1 10 5 1923.89 1935.29 57.40 o 0 10 5 1657.31 1763.42 62.98 o 1 10 5 8362.65 8635.69 514.67 o -2 0 6 160.95 217.10 21.46 o 0 0 6 49169.23 44912.94 5325.42 o 2 0 6 6230.83 6126.53 258.01 o 4 0 6 1278.09 1279.64 60.43 o -4 1 6 1265.80 1310.78 63.59 o -3 1 6 8480.30 8903.96 185.02 o -2 1 6 9425.02 8920.01 292.70 o -1 1 6 8819.19 8485.78 608.77 o 0 1 6 375.84 399.72 16.26 o 1 1 6 8211.37 7589.61 163.14 o 2 1 6 9891.91 9753.69 152.92 o 3 1 6 7819.46 7596.01 87.57 o 4 1 6 1350.39 1397.24 45.26 o -4 2 6 5268.20 5708.59 173.21 o -3 2 6 14.05 11.69 11.29 o -2 2 6 23610.58 23373.50 828.68 o -1 2 6 638.54 636.38 30.23 o 0 2 6 992.54 1255.72 19.08 o 1 2 6 2176.86 2050.19 61.71 o 2 2 6 18568.88 18961.25 452.52 o 3 2 6 141.77 164.34 16.78 o 4 2 6 4409.08 4800.02 95.03 o -3 3 6 2528.07 2407.36 154.60 o -2 3 6 6596.00 6392.48 242.97 o -1 3 6 11729.14 11237.10 402.18 o 0 3 6 942.14 994.67 15.40 o 1 3 6 19550.78 19755.03 514.02 o 2 3 6 4991.20 4512.12 215.86 o 3 3 6 2679.41 2651.82 75.52 o -3 4 6 28.93 22.85 14.94 o -2 4 6 3184.19 3055.16 95.26 o -1 4 6 511.12 476.35 32.94 o 0 4 6 48982.39 52066.64 1288.37 o 1 4 6 1528.45 1629.41 102.60 o 2 4 6 3352.72 3633.82 105.29 o 3 4 6 0.19 7.37 8.94 o -3 5 6 7274.94 7129.63 677.11 o -2 5 6 3222.15 2928.75 82.88 o -1 5 6 4935.14 4597.44 281.90 o 0 5 6 701.39 728.88 20.12 o 1 5 6 7325.55 7313.62 260.64 o 2 5 6 2247.46 2299.88 87.18 o 3 5 6 8730.80 8906.07 286.54 o -3 6 6 60.75 67.87 19.37 o -2 6 6 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