# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' H071 in Pbcn' _shelx_refln_list_code 4 _shelx_F_calc_maximum 278.14 _exptl_crystal_F_000 1448.00 _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 17564.14 18916.77 261.43 o 6 0 0 19805.23 20036.66 507.11 o 8 0 0 395.89 439.26 100.00 o 10 0 0 44276.07 43192.60 630.34 o 12 0 0 6225.94 5630.85 212.67 o 14 0 0 407.18 361.81 131.00 o 1 1 0 5166.97 6678.08 60.99 o 5 1 0 0.20 43.46 46.11 o 7 1 0 45548.46 46585.94 539.62 o 9 1 0 4502.93 4588.72 159.74 o 11 1 0 2442.11 2483.72 101.75 o 13 1 0 6926.31 6112.01 164.78 o 2 2 0 30743.43 30470.21 364.69 o 4 2 0 7506.74 7518.90 261.43 o 6 2 0 34.35 3.17 69.00 o 8 2 0 9155.93 8985.25 355.77 o 10 2 0 11223.15 10739.42 333.98 o 12 2 0 6899.20 6258.02 211.62 o 3 3 0 4207.19 4984.29 215.65 o 5 3 0 82.53 235.23 61.81 o 7 3 0 965.86 1059.62 96.84 o 9 3 0 20800.92 20629.67 435.81 o 11 3 0 3253.44 2946.81 166.13 o 13 3 0 11.26 -75.43 116.13 o 0 4 0 2190.34 2514.07 125.53 o 2 4 0 31950.62 31101.45 80.89 o 4 4 0 38647.88 39362.08 594.06 o 6 4 0 11528.81 11191.92 352.50 o 8 4 0 7665.77 7447.78 288.01 o 10 4 0 185.53 140.98 104.13 o 12 4 0 4657.54 3959.60 179.18 o 1 5 0 17896.62 17153.49 276.84 o 3 5 0 12.90 50.19 57.30 o 5 5 0 178.67 253.17 75.34 o 7 5 0 139.12 182.25 88.29 o 9 5 0 5238.21 5131.79 222.56 o 11 5 0 2359.39 2254.66 145.78 o 0 6 0 15494.46 15059.58 359.41 o 2 6 0 1763.86 1691.31 95.11 o 4 6 0 703.67 680.44 80.90 o 6 6 0 136.06 84.84 84.55 o 8 6 0 352.42 312.87 96.07 o 10 6 0 540.44 495.89 111.71 o 1 7 0 418.27 442.01 55.85 o 3 7 0 2762.25 2709.18 129.18 o 5 7 0 33.92 24.38 76.01 o 7 7 0 628.65 528.23 96.64 o 9 7 0 276.66 205.76 105.38 o 0 8 0 236.74 204.61 80.42 o 2 8 0 642.72 634.28 83.78 o 4 8 0 645.13 655.58 85.41 o 6 8 0 823.10 929.87 96.36 o 8 8 0 72.69 113.05 100.77 o 1 9 0 741.49 668.32 66.28 o 3 9 0 299.76 315.84 88.20 o 5 9 0 24.43 41.65 90.12 o 7 9 0 5.10 9.12 99.71 o 0 10 0 3724.64 3811.99 152.59 o 2 10 0 944.38 880.25 108.26 o 4 10 0 173.06 187.91 90.79 o 1 1 1 1999.98 2182.21 27.52 o 2 1 1 14825.39 14895.47 121.17 o 3 1 1 39008.27 39131.45 1147.84 o 4 1 1 124.12 122.49 29.65 o 5 1 1 0.77 16.49 29.28 o 6 1 1 2378.21 2584.70 62.98 o 7 1 1 8885.46 8823.76 194.63 o 8 1 1 276.72 253.42 48.95 o 9 1 1 312.25 298.87 53.44 o 10 1 1 565.75 555.01 58.34 o 11 1 1 0.45 -13.38 53.90 o 12 1 1 117.45 102.44 58.00 o 13 1 1 872.44 835.51 68.80 o 14 1 1 583.25 492.27 69.20 o 1 2 1 15003.78 15425.75 160.55 o 2 2 1 740.09 751.34 30.30 o 3 2 1 16794.88 18283.54 241.05 o 4 2 1 5794.90 6152.87 174.27 o 5 2 1 2948.32 3058.06 98.43 o 6 2 1 9802.20 10124.75 278.80 o 7 2 1 1797.18 1655.96 70.84 o 8 2 1 743.38 800.64 73.02 o 9 2 1 1813.52 1704.65 84.35 o 10 2 1 8902.96 8819.76 215.42 o 11 2 1 1567.40 1412.92 89.67 o 12 2 1 28.80 60.06 79.79 o 13 2 1 15.95 10.95 79.35 o 1 3 1 9063.19 8598.85 113.50 o 2 3 1 5104.77 5086.11 140.44 o 3 3 1 29554.60 29831.16 319.02 o 4 3 1 4582.50 5058.76 166.02 o 5 3 1 96.81 75.21 41.49 o 6 3 1 13926.87 14610.38 432.74 o 7 3 1 7317.35 7565.72 229.14 o 8 3 1 235.05 273.27 67.90 o 9 3 1 1043.72 957.73 82.37 o 10 3 1 0.70 -44.93 71.70 o 11 3 1 1214.68 1226.87 89.44 o 12 3 1 350.89 406.56 81.12 o 13 3 1 1249.64 1224.32 98.75 o 0 4 1 6155.89 5685.26 188.97 o 1 4 1 854.89 833.22 24.75 o 2 4 1 24919.08 24672.40 299.51 o 3 4 1 1388.26 1382.81 45.25 o 4 4 1 13286.79 13792.63 263.47 o 5 4 1 1999.09 2060.32 63.77 o 6 4 1 2776.43 2839.17 102.16 o 7 4 1 1431.93 1423.75 71.48 o 8 4 1 6313.73 6306.72 193.05 o 9 4 1 2998.68 3081.36 109.47 o 10 4 1 1775.80 1701.26 88.21 o 11 4 1 16.07 0.04 72.38 o 12 4 1 1288.96 1222.79 95.88 o 13 4 1 659.10 588.17 89.92 o 1 5 1 52496.17 50557.13 424.23 o 2 5 1 11624.38 11043.59 490.65 o 3 5 1 63.11 81.61 40.75 o 4 5 1 670.54 703.06 50.90 o 5 5 1 224.37 188.87 72.84 o 6 5 1 3876.16 4051.38 206.77 o 7 5 1 87.40 62.04 61.40 o 8 5 1 1490.03 1467.48 80.08 o 9 5 1 8635.23 8499.33 181.38 o 10 5 1 174.90 220.91 77.26 o 11 5 1 4466.25 4227.99 146.74 o 12 5 1 11.63 -92.97 81.13 o 0 6 1 10212.38 9592.06 495.41 o 1 6 1 809.94 828.54 37.05 o 2 6 1 23296.98 21873.07 297.67 o 3 6 1 3039.38 2953.21 110.94 o 4 6 1 5418.77 5615.48 176.13 o 5 6 1 7725.01 7997.83 192.89 o 6 6 1 5681.66 5973.57 291.37 o 7 6 1 243.66 279.99 63.77 o 8 6 1 2581.41 2871.53 134.55 o 9 6 1 582.03 488.88 105.52 o 10 6 1 1223.83 1209.50 87.96 o 11 6 1 207.46 126.07 79.48 o 1 7 1 21650.99 21325.61 193.44 o 2 7 1 4398.26 4261.82 134.39 o 3 7 1 2230.80 2273.32 84.40 o 4 7 1 399.76 418.84 57.76 o 5 7 1 41.57 28.98 56.53 o 6 7 1 1391.64 1421.74 70.92 o 7 7 1 612.34 766.50 69.14 o 8 7 1 2652.82 2714.74 95.43 o 9 7 1 4485.11 4545.63 174.43 o 10 7 1 479.99 514.44 76.67 o 0 8 1 18474.15 18937.03 235.78 o 1 8 1 415.80 480.98 43.02 o 2 8 1 5975.20 5964.03 142.57 o 3 8 1 2462.56 2455.55 85.33 o 4 8 1 356.69 277.95 58.73 o 5 8 1 2112.47 1974.01 96.79 o 6 8 1 1.79 54.71 60.63 o 7 8 1 1578.66 1661.78 79.39 o 8 8 1 2028.57 2207.20 91.71 o 9 8 1 160.65 224.02 74.06 o 1 9 1 3597.36 3573.57 75.14 o 2 9 1 3.37 71.98 56.97 o 3 9 1 6858.49 6875.62 129.21 o 4 9 1 1994.08 1989.95 91.37 o 5 9 1 47.40 57.55 62.38 o 6 9 1 2152.88 2384.86 90.77 o 7 9 1 2375.23 2603.63 124.86 o 0 10 1 4086.75 4294.24 105.12 o 1 10 1 164.07 169.38 44.85 o 2 10 1 2243.24 2536.14 87.19 o 3 10 1 354.63 368.36 81.86 o 4 10 1 658.45 652.03 73.25 o 5 10 1 376.21 431.09 72.73 o 1 0 2 41804.20 36778.48 339.26 o 2 0 2 14064.30 13620.39 244.34 o 3 0 2 23278.96 21762.52 377.36 o 4 0 2 6829.40 6973.49 280.33 o 5 0 2 1062.77 1109.34 70.06 o 6 0 2 7051.07 7401.14 348.95 o 7 0 2 32062.30 32086.09 654.91 o 8 0 2 336.55 221.69 100.39 o 9 0 2 7732.96 7610.74 328.51 o 10 0 2 13102.92 13608.20 378.90 o 11 0 2 1289.16 1338.23 128.99 o 12 0 2 1831.78 1679.41 143.77 o 13 0 2 211.94 323.90 125.63 o 14 0 2 3.76 141.46 124.38 o 1 1 2 25992.67 23530.50 195.50 o 2 1 2 13520.61 13881.58 637.54 o 3 1 2 15979.45 16502.81 632.55 o 4 1 2 46246.43 44426.83 963.03 o 5 1 2 1480.14 1673.15 69.87 o 6 1 2 10756.99 9845.37 528.18 o 7 1 2 11017.71 11259.14 293.77 o 8 1 2 2652.87 2718.35 94.70 o 9 1 2 892.77 1046.63 81.83 o 10 1 2 5168.56 5130.66 168.72 o 11 1 2 394.99 315.23 78.89 o 12 1 2 213.65 243.00 81.17 o 13 1 2 1482.54 1411.89 108.50 o 0 2 2 9617.41 8616.23 181.00 o 1 2 2 75.67 142.90 23.30 o 2 2 2 31098.25 29580.94 371.99 o 3 2 2 4616.87 4239.45 195.11 o 4 2 2 2176.51 2189.21 111.23 o 5 2 2 32602.09 32941.36 98.27 o 6 2 2 1879.73 1948.70 91.65 o 7 2 2 14450.45 15047.39 422.37 o 8 2 2 1448.90 1294.85 110.46 o 9 2 2 1177.79 1221.43 113.63 o 10 2 2 2290.41 2396.60 135.13 o 11 2 2 27.92 29.08 103.75 o 12 2 2 457.56 528.04 115.45 o 13 2 2 438.51 419.78 119.58 o 1 3 2 10782.76 10408.71 204.61 o 2 3 2 13275.91 12435.33 279.57 o 3 3 2 165.80 209.03 44.91 o 4 3 2 744.78 655.49 59.79 o 5 3 2 4119.78 4338.49 216.99 o 6 3 2 9823.30 9663.67 368.43 o 7 3 2 184.88 236.38 90.98 o 8 3 2 19543.54 18433.27 447.32 o 9 3 2 3517.15 3493.08 172.36 o 10 3 2 5.30 -47.03 105.18 o 11 3 2 2644.74 2550.25 154.23 o 12 3 2 1424.32 1346.29 128.31 o 13 3 2 332.36 229.37 127.35 o 0 4 2 256.60 365.08 45.01 o 1 4 2 15093.20 15129.71 233.78 o 2 4 2 8946.59 9274.41 278.61 o 3 4 2 175.95 83.30 48.75 o 4 4 2 5564.62 5405.41 259.51 o 5 4 2 48825.47 47748.37 657.50 o 6 4 2 3607.06 3877.25 204.90 o 7 4 2 1878.34 1856.09 107.20 o 8 4 2 1813.37 1972.50 113.44 o 9 4 2 368.35 378.80 99.52 o 10 4 2 66.65 83.78 98.95 o 11 4 2 1303.15 1210.68 121.60 o 12 4 2 164.82 207.68 110.75 o 13 4 2 139.07 54.03 117.57 o 1 5 2 4983.02 5235.16 171.46 o 2 5 2 13435.51 14140.46 345.02 o 3 5 2 16.70 21.31 58.54 o 4 5 2 290.29 274.57 66.51 o 5 5 2 29.38 43.38 72.75 o 6 5 2 123.78 151.35 82.63 o 7 5 2 17.12 69.20 85.51 o 8 5 2 6461.77 6151.78 249.72 o 9 5 2 437.22 517.96 104.51 o 10 5 2 507.55 435.81 104.99 o 11 5 2 479.18 458.94 111.52 o 12 5 2 826.29 787.93 124.86 o 0 6 2 70.66 27.26 64.30 o 1 6 2 884.38 848.81 51.95 o 2 6 2 1.62 25.43 66.32 o 3 6 2 486.92 473.81 75.34 o 4 6 2 162.56 178.51 75.24 o 5 6 2 305.79 324.58 85.89 o 6 6 2 326.12 339.07 89.06 o 7 6 2 1591.10 1666.83 109.98 o 8 6 2 173.73 151.25 93.09 o 9 6 2 46.93 63.82 93.57 o 10 6 2 278.90 285.90 106.43 o 11 6 2 1.13 56.14 105.66 o 1 7 2 48.06 91.96 52.38 o 2 7 2 880.14 898.49 86.09 o 3 7 2 115.93 114.59 74.95 o 4 7 2 2435.74 2466.09 133.21 o 5 7 2 495.85 555.96 83.78 o 6 7 2 27.88 52.02 81.38 o 7 7 2 36.54 67.56 83.21 o 8 7 2 542.22 571.89 102.79 o 9 7 2 81.41 2.69 100.19 o 10 7 2 487.37 442.91 108.74 o 0 8 2 6.03 -30.81 75.24 o 1 8 2 1022.15 1056.16 63.34 o 2 8 2 197.56 198.66 81.38 o 3 8 2 40.43 95.59 79.08 o 4 8 2 17.41 -32.34 76.49 o 5 8 2 1888.63 1722.59 109.50 o 6 8 2 9.28 32.92 88.29 o 7 8 2 138.23 109.79 96.74 o 8 8 2 43.96 153.94 94.53 o 9 8 2 97.22 109.79 102.02 o 1 9 2 538.68 491.72 61.65 o 2 9 2 594.53 462.20 87.53 o 3 9 2 216.12 209.31 87.05 o 4 9 2 318.85 326.21 89.16 o 5 9 2 0.00 14.78 88.01 o 6 9 2 292.31 277.84 97.80 o 7 9 2 403.22 344.25 101.44 o 0 10 2 511.48 556.16 93.38 o 1 10 2 565.54 695.65 83.06 o 2 10 2 273.77 236.28 91.08 o 3 10 2 731.31 635.91 105.47 o 4 10 2 38.67 67.66 91.84 o 5 10 2 230.06 209.41 96.45 o 1 1 3 99.76 127.62 11.27 o 2 1 3 948.28 1167.38 76.30 o 3 1 3 484.05 483.68 39.61 o 4 1 3 26162.16 25991.10 330.86 o 5 1 3 296.65 337.70 44.30 o 6 1 3 2024.73 1960.79 78.32 o 7 1 3 249.30 256.60 61.48 o 8 1 3 2281.68 2231.44 88.10 o 9 1 3 123.49 52.81 71.08 o 10 1 3 479.63 541.60 83.06 o 11 1 3 0.09 40.51 76.05 o 12 1 3 67.90 89.25 79.76 o 13 1 3 25.17 146.54 168.00 o 0 2 3 2981.29 3011.11 125.91 o 1 2 3 27915.53 25927.30 333.98 o 2 2 3 1364.18 1507.43 68.62 o 3 2 3 618.48 455.67 50.48 o 4 2 3 2676.58 2632.60 127.07 o 5 2 3 3176.37 3795.96 176.11 o 6 2 3 1008.30 1045.71 79.75 o 7 2 3 19694.62 20368.54 485.14 o 8 2 3 21.41 86.76 91.65 o 9 2 3 4282.47 4075.72 204.71 o 10 2 3 325.18 321.41 107.39 o 11 2 3 1945.61 1774.32 133.21 o 12 2 3 10.54 -52.88 104.99 o 13 2 3 247.05 203.36 122.46 o 1 3 3 1246.29 1452.10 117.71 o 2 3 3 8924.40 10123.56 261.91 o 3 3 3 1240.32 1253.58 61.23 o 4 3 3 31460.04 30090.74 515.46 o 5 3 3 105.31 71.21 62.77 o 6 3 3 17991.56 18629.43 463.83 o 7 3 3 1259.60 1402.15 100.39 o 8 3 3 177.04 149.24 98.75 o 9 3 3 21.08 17.66 98.08 o 10 3 3 127.69 233.69 96.84 o 11 3 3 97.76 45.20 104.32 o 12 3 3 19.14 84.07 108.93 o 13 3 3 23.94 64.40 117.18 o 0 4 3 90.15 131.96 42.32 o 1 4 3 2594.51 2872.85 91.29 o 2 4 3 0.20 21.69 46.26 o 3 4 3 12102.19 12073.23 328.61 o 4 4 3 39.00 89.64 57.49 o 5 4 3 21339.65 19880.33 443.96 o 6 4 3 55.23 30.23 78.70 o 7 4 3 5847.79 6066.65 266.99 o 8 4 3 16.94 84.07 93.09 o 9 4 3 296.42 333.41 97.12 o 10 4 3 23.79 -6.62 94.92 o 11 4 3 69.70 39.35 104.51 o 12 4 3 1.45 -36.09 103.65 o 1 5 3 28.55 28.77 36.14 o 2 5 3 18790.24 16375.16 373.91 o 3 5 3 792.68 851.36 67.66 o 4 5 3 4557.02 4638.40 229.76 o 5 5 3 11.59 -10.36 73.99 o 6 5 3 6761.97 7000.26 273.04 o 7 5 3 65.84 61.81 87.14 o 8 5 3 16342.99 15990.88 341.47 o 9 5 3 90.13 143.19 96.93 o 10 5 3 93.25 63.63 98.66 o 11 5 3 1.58 -12.48 103.65 o 12 5 3 1387.87 1206.84 136.76 o 0 6 3 459.52 416.90 68.81 o 1 6 3 58.14 18.07 45.12 o 2 6 3 198.11 196.07 67.08 o 3 6 3 8737.66 8658.75 277.17 o 4 6 3 58.33 10.84 74.57 o 5 6 3 32474.72 31093.36 473.72 o 6 6 3 862.74 730.06 96.64 o 7 6 3 4041.21 4248.95 201.25 o 8 6 3 16.77 5.76 89.16 o 9 6 3 162.87 254.90 100.19 o 10 6 3 157.41 185.99 104.03 o 11 6 3 778.13 747.43 123.80 o 1 7 3 335.91 370.74 54.22 o 2 7 3 20854.63 19636.37 364.79 o 3 7 3 469.50 502.80 81.86 o 4 7 3 10412.58 10534.04 270.45 o 5 7 3 13.02 11.52 79.08 o 6 7 3 2533.99 2552.56 113.73 o 7 7 3 141.26 202.98 88.77 o 8 7 3 6747.00 6790.47 190.22 o 9 7 3 7.44 83.02 100.96 o 10 7 3 905.33 848.48 120.44 o 0 8 3 6.86 38.48 77.83 o 1 8 3 1666.51 1715.79 71.48 o 2 8 3 0.92 28.41 76.49 o 3 8 3 3523.09 4068.14 166.99 o 4 8 3 0.09 -44.05 81.29 o 5 8 3 7000.67 6527.60 187.43 o 6 8 3 14.26 -43.57 90.60 o 7 8 3 9741.50 9401.38 208.93 o 8 8 3 5.36 24.28 100.29 o 9 8 3 1129.76 1144.94 118.33 o 1 9 3 1.33 3.50 54.74 o 2 9 3 44.37 54.32 81.86 o 3 9 3 161.90 133.21 85.99 o 4 9 3 10078.55 10305.24 200.96 o 5 9 3 0.98 -31.57 95.68 o 6 9 3 7417.27 7459.10 188.87 o 7 9 3 201.52 189.35 98.75 o 0 10 3 1.05 -35.03 89.64 o 1 10 3 1070.28 1072.14 76.57 o 2 10 3 2.75 -50.10 88.87 o 3 10 3 2735.98 3028.67 131.77 o 4 10 3 0.68 35.03 89.93 o 5 10 3 2759.87 2871.37 139.83 o 1 0 4 20568.89 20961.31 225.01 o 2 0 4 8164.19 8000.29 233.40 o 3 0 4 43942.82 44465.95 561.53 o 4 0 4 9701.58 10464.74 327.26 o 5 0 4 14129.69 15160.63 421.22 o 6 0 4 2398.76 2795.46 129.75 o 7 0 4 23271.86 22622.04 550.40 o 8 0 4 331.46 288.20 102.79 o 9 0 4 4422.48 4472.47 211.52 o 10 0 4 11633.02 11361.89 344.25 o 11 0 4 1372.89 1443.80 130.52 o 12 0 4 1031.40 848.48 128.60 o 13 0 4 870.13 1011.92 129.75 o 1 1 4 29214.41 26958.97 267.99 o 2 1 4 19135.28 19824.47 367.86 o 3 1 4 7100.69 6686.36 177.46 o 4 1 4 39468.44 38097.91 407.19 o 5 1 4 663.37 680.01 48.49 o 6 1 4 20401.67 20211.44 370.23 o 7 1 4 10205.77 10442.70 274.43 o 8 1 4 3605.57 3621.88 115.31 o 9 1 4 676.62 624.19 78.20 o 10 1 4 1492.98 1513.38 88.67 o 11 1 4 1189.57 1185.36 89.84 o 12 1 4 428.28 325.08 85.36 o 13 1 4 1571.14 1455.26 102.16 o 0 2 4 6476.27 5642.55 172.94 o 1 2 4 1671.88 1646.59 55.96 o 2 2 4 22427.38 22410.43 351.16 o 3 2 4 25783.62 25980.57 416.90 o 4 2 4 1966.97 1780.66 84.84 o 5 2 4 26502.57 26669.93 532.64 o 6 2 4 4314.20 4200.48 247.22 o 7 2 4 9669.27 9646.49 366.13 o 8 2 4 2696.43 2561.29 122.27 o 9 2 4 2511.84 2472.90 131.86 o 10 2 4 2092.57 2012.91 132.44 o 11 2 4 52.05 236.38 104.32 o 12 2 4 793.49 802.51 118.05 o 13 2 4 1515.44 1426.23 148.37 o 1 3 4 10936.30 9695.38 41.93 o 2 3 4 8463.66 7488.95 234.07 o 3 3 4 110.31 149.52 46.26 o 4 3 4 7716.48 7907.87 300.30 o 5 3 4 4822.56 5825.57 260.37 o 6 3 4 24218.81 24871.33 511.43 o 7 3 4 18.77 16.99 89.06 o 8 3 4 8144.97 7825.81 304.13 o 9 3 4 8085.96 7727.44 288.59 o 10 3 4 552.35 538.11 106.34 o 11 3 4 1370.08 1118.74 126.49 o 12 3 4 468.02 583.03 115.93 o 13 3 4 38.21 -8.83 116.22 o 0 4 4 360.09 347.23 46.16 o 1 4 4 1876.50 1929.84 60.73 o 2 4 4 12812.91 12223.62 325.92 o 3 4 4 4914.21 5115.57 234.27 o 4 4 4 7027.08 6467.91 269.30 o 5 4 4 20810.13 20041.65 440.89 o 6 4 4 6508.42 6220.21 280.24 o 7 4 4 2021.78 2238.63 108.83 o 8 4 4 1427.15 1370.19 109.41 o 9 4 4 965.34 856.93 107.39 o 10 4 4 21.27 4.41 93.67 o 11 4 4 156.47 190.79 102.79 o 12 4 4 863.16 736.01 125.72 o 1 5 4 5840.87 5392.64 170.44 o 2 5 4 3757.82 3485.30 152.40 o 3 5 4 279.32 317.57 63.82 o 4 5 4 2529.81 2706.21 139.54 o 5 5 4 1.60 -53.84 74.28 o 6 5 4 4300.51 4645.60 201.73 o 7 5 4 240.55 219.49 89.93 o 8 5 4 1209.74 1365.77 110.08 o 9 5 4 763.14 701.94 108.16 o 10 5 4 5.89 62.29 97.32 o 11 5 4 167.66 155.67 111.42 o 12 5 4 27.61 56.14 114.97 o 0 6 4 11010.34 10697.09 304.81 o 1 6 4 2304.74 2340.52 87.67 o 2 6 4 19.69 78.60 68.24 o 3 6 4 2586.96 2427.12 127.93 o 4 6 4 1263.42 1329.40 89.45 o 5 6 4 12.72 38.77 78.31 o 6 6 4 1735.42 1782.96 107.78 o 7 6 4 1015.45 982.94 100.39 o 8 6 4 44.50 30.42 92.04 o 9 6 4 902.79 812.40 107.97 o 10 6 4 1310.76 1228.05 129.27 o 11 6 4 214.33 184.94 113.63 o 1 7 4 700.20 699.48 58.60 o 2 7 4 2147.23 2172.99 107.68 o 3 7 4 7487.19 7121.86 243.10 o 4 7 4 1280.54 1363.47 96.93 o 5 7 4 54.72 70.25 81.38 o 6 7 4 959.83 1063.46 97.12 o 7 7 4 2649.39 2846.61 139.83 o 8 7 4 527.42 580.53 102.31 o 9 7 4 346.32 290.70 108.35 o 10 7 4 185.00 157.97 107.49 o 0 8 4 5131.78 4985.53 191.37 o 1 8 4 1205.10 1218.86 76.01 o 2 8 4 315.22 317.86 84.17 o 3 8 4 201.81 219.49 82.15 o 4 8 4 1960.22 1899.47 107.97 o 5 8 4 1855.74 1907.92 115.65 o 6 8 4 1161.57 1141.39 106.62 o 7 8 4 9.64 -11.52 97.99 o 8 8 4 168.25 185.13 100.19 o 9 8 4 172.94 226.78 106.34 o 1 9 4 906.14 947.45 66.91 o 2 9 4 301.15 384.46 88.39 o 3 9 4 197.22 135.51 91.08 o 4 9 4 534.66 593.97 104.03 o 5 9 4 65.55 9.12 95.30 o 6 9 4 278.79 283.60 99.33 o 7 9 4 3.10 -23.80 100.10 o 0 10 4 670.87 702.03 103.75 o 1 10 4 1192.85 1154.83 77.66 o 2 10 4 87.00 61.71 90.41 o 3 10 4 1480.16 1482.86 116.99 o 4 10 4 1.96 41.17 90.60 o 1 1 5 680.63 692.40 20.87 o 2 1 5 352.04 338.92 35.50 o 3 1 5 14472.60 14170.01 433.60 o 4 1 5 30.62 -19.52 39.78 o 5 1 5 424.85 486.88 52.93 o 6 1 5 1189.20 1281.74 62.72 o 7 1 5 4343.78 4108.17 146.97 o 8 1 5 193.43 200.89 71.23 o 9 1 5 486.57 426.16 78.06 o 10 1 5 20.52 -5.87 76.31 o 11 1 5 242.59 211.55 83.09 o 12 1 5 32.14 5.74 79.01 o 13 1 5 779.12 634.54 95.21 o 0 2 5 59037.63 52368.34 483.79 o 1 2 5 563.96 601.94 37.76 o 2 2 5 138.18 202.60 44.91 o 3 2 5 4736.46 5250.41 224.67 o 4 2 5 4555.20 4821.04 237.34 o 5 2 5 1755.28 2254.56 127.55 o 6 2 5 5271.07 5543.22 247.51 o 7 2 5 533.16 466.04 91.94 o 8 2 5 1961.09 2086.81 120.35 o 9 2 5 44.85 -29.66 100.00 o 10 2 5 6790.16 6078.65 256.34 o 11 2 5 288.52 283.02 106.82 o 12 2 5 9.00 1.73 116.51 o 13 2 5 39.48 133.30 117.57 o 1 3 5 1026.90 887.61 33.58 o 2 3 5 408.13 478.71 46.16 o 3 3 5 18414.81 18815.81 394.06 o 4 3 5 3712.80 3968.52 179.66 o 5 3 5 142.18 87.24 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text/plain; charset="us-ascii" Content-Disposition: attachment; filename="H071.fcf" X-Sun-Content-Length: 101258 # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_h071 _shelx_title ' H071 in Pbcn' _shelx_refln_list_code 4 _shelx_F_calc_maximum 278.14 _exptl_crystal_F_000 1448.00 _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 17564.14 18916.77 261.43 o 6 0 0 19805.23 20036.66 507.11 o 8 0 0 395.89 439.26 100.00 o 10 0 0 44276.07 43192.60 630.34 o 12 0 0 6225.94 5630.85 212.67 o 14 0 0 407.18 361.81 131.00 o 1 1 0 5166.97 6678.08 60.99 o 5 1 0 0.20 43.46 46.11 o 7 1 0 45548.46 46585.94 539.62 o 9 1 0 4502.93 4588.72 159.74 o 11 1 0 2442.11 2483.72 101.75 o 13 1 0 6926.31 6112.01 164.78 o 2 2 0 30743.43 30470.21 364.69 o 4 2 0 7506.74 7518.90 261.43 o 6 2 0 34.35 3.17 69.00 o 8 2 0 9155.93 8985.25 355.77 o 10 2 0 11223.15 10739.42 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