Table 5 - List of Fo-Fc for wiessite structure (to be deposited) # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_ws1 _shelx_title ' weissite in P 3 m 1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1200.20 _exptl_crystal_F_000 2480.50 _reflns_d_resolution_high 0.6206 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-y, -x, z' '-x+y, -x, z' 'x, x-y, z' '-x+y, y, z' _cell_length_a 8.3124 _cell_length_b 8.3124 _cell_length_c 21.5463 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -5 5 0 2508.36 2483.69 28.57 o -4 5 0 4972.69 4752.36 13999.51 o -3 5 0 1860.12 1760.11 305.45 o -2 5 0 1897.88 1795.39 440.93 o -1 5 0 4968.23 4747.39 1521.74 o 0 5 0 2535.95 2510.79 28.71 o -6 6 0 624391.88 582587.88 17081.17 o -5 6 0 1464.98 1401.81 216.78 o -4 6 0 108968.86 101955.68 2553.53 o -3 6 0 5124.36 4728.88 8664.02 o -2 6 0 107656.31 100725.35 2155.62 o -1 6 0 1438.49 1377.53 490.16 o 0 6 0 624380.13 582582.50 5649.12 o -7 7 0 756.78 738.47 63.85 o -6 7 0 617.74 549.99 345.96 o -5 7 0 3624.89 3562.48 93.50 o -4 7 0 1766.59 1744.42 1746.43 o -3 7 0 1742.67 1721.75 295.79 o -2 7 0 3630.56 3568.79 804.60 o -1 7 0 616.11 548.38 135.22 o 0 7 0 783.85 763.95 30.99 o -8 8 0 20123.34 18809.81 3277.05 o -7 8 0 3316.23 3093.38 1826.11 o -6 8 0 34278.92 32037.06 891.01 o -5 8 0 610.05 552.41 2098.56 o -4 8 0 345861.81 322116.47 177457.36 o -3 8 0 626.40 567.03 1799.28 o -2 8 0 34911.21 32622.62 4535.66 o -1 8 0 3300.37 3077.95 373.59 o 0 8 0 19699.96 18415.42 1008.11 o -9 9 0 1205.91 1185.44 44.40 o -8 9 0 648.49 635.98 350.12 o -7 9 0 914.93 914.19 39.98 o -6 9 0 2322.20 2234.98 53.39 o -5 9 0 431.09 408.47 76.33 o -4 9 0 443.61 420.27 342.74 o -3 9 0 2303.33 2216.47 159.63 o -2 9 0 926.59 925.46 213.56 o -1 9 0 635.40 624.71 107.18 o 0 9 0 1216.92 1195.90 34.88 o -10 10 0 4717.44 4411.75 593.72 o -9 10 0 162.24 141.66 145.68 o -8 10 0 70257.59 65133.36 2584.92 o -7 10 0 433.93 414.37 91.49 o -6 10 0 12237.35 11436.83 474.61 o -5 10 0 2626.59 2420.51 3172.39 o -4 10 0 11942.15 11164.24 547.31 o -3 10 0 421.49 403.77 118.18 o -2 10 0 70251.27 65130.54 3175.45 o -1 10 0 168.69 147.42 17.98 o 0 10 0 4865.04 4544.82 226.03 o -11 11 0 230.07 231.27 20.26 o -10 11 0 933.62 882.00 873.01 o -9 11 0 132.17 127.71 67.88 o -8 11 0 119.93 105.44 91.62 o -7 11 0 940.34 919.29 23.07 o -6 11 0 472.21 469.51 302.63 o -5 11 0 464.45 462.66 82.50 o -4 11 0 952.65 931.10 64.39 o -3 11 0 121.40 106.91 24.55 o -2 11 0 136.88 132.13 199.74 o -1 11 0 922.63 871.54 136.69 o 0 11 0 233.78 234.75 16.37 o -11 12 0 136.15 132.13 80.22 o -10 12 0 1864.64 1745.22 147.83 o -9 12 0 1007.05 934.72 229.52 o -8 12 0 2953.20 2763.65 167.68 o -7 12 0 151.98 140.85 1309.38 o -6 12 0 26926.85 24889.07 2251.24 o -5 12 0 158.33 146.08 960.47 o -4 12 0 3054.80 2855.13 227.78 o -3 12 0 1001.24 929.08 296.46 o -2 12 0 1797.54 1684.18 70.69 o -1 12 0 132.51 129.45 105.04 o -9 13 0 166.05 166.61 45.21 o -8 13 0 471.38 454.35 578.83 o -7 13 0 56.59 52.18 73.11 o -6 13 0 56.97 52.45 105.97 o -5 13 0 462.83 446.30 35.95 o -4 13 0 169.04 169.16 27.23 o -5 5 1 57.22 50.17 35.55 o -4 5 1 1099.39 1070.07 2067.03 o -3 5 1 1409.89 1316.23 5486.92 o -2 5 1 211.79 184.18 272.98 o -1 5 1 785.04 735.51 398.95 o 0 5 1 178.83 178.28 5.50 o -6 6 1 5203.02 4985.50 100.74 o -5 6 1 4.94 3.89 5.23 o -4 6 1 2827.34 2698.59 54.33 o -3 6 1 193.69 198.27 121.40 o -2 6 1 5593.43 5317.78 63.05 o -1 6 1 18.47 24.15 66.94 o 0 6 1 5134.76 4942.44 44.27 o -7 7 1 511.61 480.51 1211.59 o -6 7 1 49.69 37.29 13.28 o -5 7 1 1009.02 941.83 79.41 o -4 7 1 111.69 107.58 301.82 o -3 7 1 31.81 33.13 528.66 o -2 7 1 1314.65 1239.50 319.93 o -1 7 1 330.08 313.76 45.61 o 0 7 1 121.17 103.69 147.96 o -8 8 1 636.33 634.10 29.38 o -7 8 1 255.38 248.57 417.19 o -6 8 1 1480.14 1453.59 26.16 o -5 8 1 11.07 12.88 8.05 o -4 8 1 2694.81 2650.83 173.05 o -3 8 1 67.97 68.95 148.23 o -2 8 1 1057.27 1027.01 40.38 o -1 8 1 42.85 43.46 257.02 o 0 8 1 748.35 750.27 48.69 o -9 9 1 339.22 320.61 284.12 o -8 9 1 40.62 42.12 21.73 o -7 9 1 12.98 13.41 7.24 o -6 9 1 530.34 503.71 56.74 o -5 9 1 271.34 259.97 22.27 o -4 9 1 66.75 54.19 51.11 o -3 9 1 254.52 242.13 278.75 o -2 9 1 183.64 177.88 98.46 o -1 9 1 10.24 15.69 170.77 o 0 9 1 534.31 493.65 294.58 o -10 10 1 138.70 146.89 10.46 o -9 10 1 8.26 8.18 4.56 o -8 10 1 446.61 458.24 20.79 o -7 10 1 7.82 11.94 13.95 o -6 10 1 402.71 401.36 59.16 o -5 10 1 28.05 28.17 108.79 o -4 10 1 412.53 420.95 49.50 o -3 10 1 7.53 13.82 106.38 o -2 10 1 414.17 433.02 10.06 o -1 10 1 30.88 32.60 6.71 o 0 10 1 167.43 165.00 14.62 o -11 11 1 2.96 3.22 38.90 o -10 11 1 114.15 108.52 51.38 o -9 11 1 61.68 60.23 30.32 o -8 11 1 15.29 11.67 26.43 o -7 11 1 190.24 180.02 46.95 o -6 11 1 79.40 78.47 193.70 o -5 11 1 6.43 8.45 145.95 o -4 11 1 354.63 327.98 34.74 o -3 11 1 46.73 46.55 21.06 o -2 11 1 26.84 21.19 33.13 o -1 11 1 16.64 15.56 7.78 o 0 11 1 64.90 63.72 14.35 o -11 12 1 7.87 10.06 22.67 o -10 12 1 66.05 69.22 8.45 o -9 12 1 47.76 46.01 7.38 o -8 12 1 76.23 83.44 15.43 o -7 12 1 4.27 7.38 31.52 o -6 12 1 135.00 146.49 10.33 o -5 12 1 7.12 9.79 24.68 o -4 12 1 106.34 106.38 7.11 o -3 12 1 0.37 0.27 13.41 o -2 12 1 36.85 42.93 13.82 o -1 12 1 2.66 4.96 13.28 o -9 13 1 2.36 2.82 10.87 o -8 13 1 111.12 103.43 22.54 o -7 13 1 19.92 19.99 19.05 o -6 13 1 11.33 8.59 13.01 o -5 13 1 34.47 32.46 88.27 o -4 13 1 42.62 42.26 6.30 o -4 4 2 5240.26 4852.03 59131.06 o 0 4 2 141.63 182.44 1819.40 o -5 5 2 728.27 680.11 61.71 o -4 5 2 24.89 36.62 859.46 o -3 5 2 1324.03 1264.04 14008.32 o -2 5 2 11.57 7.65 776.56 o -1 5 2 552.44 521.55 1139.96 o 0 5 2 60.82 53.93 14.62 o -6 6 2 6624.46 6179.26 3045.09 o -5 6 2 58.26 44.80 50.97 o -4 6 2 206.24 240.79 1600.61 o -3 6 2 80.95 66.40 602.98 o -2 6 2 3384.14 3127.32 716.20 o -1 6 2 345.30 306.39 529.47 o 0 6 2 6424.48 6038.00 1128.56 o -7 7 2 619.97 608.48 2214.19 o -6 7 2 0.75 0.13 10.46 o -5 7 2 507.96 485.47 445.36 o -4 7 2 32.32 29.65 173.31 o -3 7 2 516.96 477.02 3782.87 o -2 7 2 39.36 67.47 101.01 o -1 7 2 459.97 428.59 392.91 o 0 7 2 68.62 70.02 165.67 o -8 8 2 178.37 179.62 1528.84 o -7 8 2 3.74 2.01 744.50 o -6 8 2 1474.83 1370.15 715.66 o -5 8 2 71.70 58.35 315.64 o -4 8 2 4279.33 4005.43 1487.80 o -3 8 2 160.07 140.58 845.24 o -2 8 2 209.13 219.46 162.58 o -1 8 2 68.25 60.90 215.57 o 0 8 2 1002.37 929.08 3766.64 o -9 9 2 115.56 111.47 472.19 o -8 9 2 4.50 4.70 54.60 o -7 9 2 330.59 309.74 481.31 o -6 9 2 3.07 11.27 31.93 o -5 9 2 381.86 372.79 32.06 o -4 9 2 41.56 42.93 72.04 o -3 9 2 128.25 122.88 201.35 o -2 9 2 75.47 71.90 118.99 o -1 9 2 186.57 172.64 1040.83 o 0 9 2 4.94 15.02 232.07 o -10 10 2 312.35 292.03 263.59 o -9 10 2 2.82 2.01 18.51 o -8 10 2 1311.28 1232.12 94.57 o -7 10 2 12.34 10.46 26.56 o -6 10 2 141.37 140.05 434.09 o -5 10 2 14.05 9.39 38.23 o -4 10 2 674.27 632.22 257.29 o -3 10 2 91.17 81.83 143.67 o -2 10 2 1230.01 1172.56 134.68 o -1 10 2 72.26 67.88 11.54 o 0 10 2 80.93 76.73 180.42 o -11 11 2 97.71 93.36 422.96 o -10 11 2 1.67 2.41 11.13 o -9 11 2 118.06 122.61 215.97 o -8 11 2 9.09 9.26 22.94 o -7 11 2 61.00 59.69 159.23 o -6 11 2 23.57 22.94 100.07 o -5 11 2 165.74 156.68 1244.32 o -4 11 2 1.30 6.98 91.89 o -3 11 2 96.85 95.51 341.67 o -2 11 2 47.34 44.67 10.06 o -1 11 2 10.88 9.93 61.30 o 0 11 2 22.60 21.73 68.15 o -11 12 2 0.13 0.27 212.89 o -10 12 2 46.53 41.72 150.91 o -9 12 2 4.04 3.49 70.02 o -8 12 2 216.49 201.75 704.53 o -7 12 2 17.19 15.16 25.09 o -6 12 2 585.55 554.42 156.14 o -5 12 2 18.43 16.77 4.16 o -4 12 2 60.72 56.07 67.07 o -3 12 2 6.10 4.96 408.87 o -2 12 2 151.68 141.25 101.28 o -1 12 2 34.68 32.60 248.17 o -9 13 2 68.86 65.73 28.57 o -8 13 2 0.10 1.07 35.41 o -7 13 2 48.99 51.38 117.24 o -6 13 2 19.21 17.84 16.90 o -5 13 2 9.45 9.12 28.17 o -4 13 2 13.14 12.61 58.76 o -4 4 3 156747.23 150793.50 928.43 o 0 4 3 65371.84 62874.14 278.91 o -5 5 3 2729.26 2503.28 315.11 o -4 5 3 1468.88 1397.79 3029.25 o -3 5 3 6284.95 6052.10 27447.72 o -2 5 3 3671.20 3446.32 13253.11 o -1 5 3 22246.96 21103.36 6809.31 o 0 5 3 5987.04 5591.57 297.67 o -6 6 3 1945.02 1931.28 41.32 o -5 6 3 2502.19 2362.82 255.28 o -4 6 3 35211.82 34132.95 85.18 o -3 6 3 3784.90 3576.57 621.22 o -2 6 3 80229.93 77449.28 127.45 o -1 6 3 1578.69 1506.04 163.79 o 0 6 3 2129.72 2086.75 44.13 o -7 7 3 1312.03 1291.01 1179.00 o -6 7 3 1674.23 1564.93 342.61 o -5 7 3 20033.81 18933.81 885.37 o -4 7 3 2811.22 2613.41 1326.96 o -3 7 3 1503.72 1398.05 301.83 o -2 7 3 3757.85 3560.87 876.90 o -1 7 3 1348.20 1305.36 34.34 o 0 7 3 1358.19 1277.06 298.87 o -8 8 3 6990.34 6901.22 104.77 o -7 8 3 94.37 97.79 665.09 o -6 8 3 24017.90 23362.67 127.30 o -5 8 3 1176.85 1109.38 274.59 o -4 8 3 981.25 963.96 37.69 o -3 8 3 705.82 677.56 527.59 o -2 8 3 11674.31 11444.48 114.96 o -1 8 3 3481.90 3270.45 535.51 o 0 8 3 13991.24 13652.12 536.58 o -9 9 3 5246.44 4926.07 2775.59 o -8 9 3 356.74 323.29 116.84 o -7 9 3 766.47 710.30 61.71 o -6 9 3 979.58 954.57 83.17 o -5 9 3 667.21 657.44 116.84 o -4 9 3 949.93 892.73 565.69 o -3 9 3 6219.93 5867.36 875.97 o -2 9 3 1116.64 1014.27 283.72 o -1 9 3 370.28 355.21 883.21 o 0 9 3 1519.21 1450.24 860.54 o -10 10 3 2932.13 2896.72 43.73 o -9 10 3 414.67 389.82 39.84 o -8 10 3 144.12 139.11 32.73 o -7 10 3 114.90 106.78 48.02 o -6 10 3 4281.54 4243.80 85.32 o -5 10 3 385.24 346.76 206.31 o -4 10 3 8188.38 8021.74 54.06 o -3 10 3 376.98 361.12 75.26 o -2 10 3 225.29 203.23 53.93 o -1 10 3 80.94 78.88 49.77 o 0 10 3 1691.46 1686.87 52.85 o -11 11 3 166.50 157.75 279.29 o -10 11 3 83.23 87.33 16.37 o -9 11 3 103.05 104.90 13.82 o -8 11 3 340.72 321.41 47.08 o -7 11 3 3131.21 2938.44 128.64 o -6 11 3 351.33 315.51 86.25 o -5 11 3 277.13 265.34 408.47 o -4 11 3 860.47 837.33 44.67 o -3 11 3 95.61 95.38 8.45 o -2 11 3 243.60 236.09 34.74 o -1 11 3 805.37 759.12 30.85 o 0 11 3 210.18 186.19 266.81 o -11 12 3 17.48 14.49 37.69 o -10 12 3 703.99 715.26 33.80 o -9 12 3 1.62 1.07 16.90 o -8 12 3 1822.32 1825.98 90.55 o -7 12 3 225.38 216.38 39.44 o -6 12 3 82.16 73.65 13.95 o -5 12 3 14.04 13.82 69.35 o -4 12 3 1084.77 1097.57 18.78 o -3 12 3 285.85 262.65 383.79 o -2 12 3 1173.70 1179.13 33.80 o -1 12 3 69.95 69.49 9.26 o -9 13 3 104.02 100.34 14.35 o -8 13 3 168.28 168.35 55.00 o -7 13 3 30.58 31.52 24.55 o -6 13 3 127.63 123.82 8.99 o -5 13 3 732.14 690.84 29.91 o -4 13 3 129.62 113.49 56.61 o -4 4 4 7833.77 7411.54 84718.52 o -3 4 4 263.29 236.63 201.62 o -1 4 4 395.51 383.12 305.18 o 0 4 4 225.73 229.66 963.56 o -5 5 4 663.15 631.82 102.62 o -4 5 4 1327.27 1263.11 1813.10 o -3 5 4 283.58 294.98 7683.13 o -2 5 4 71.22 71.90 4838.59 o -1 5 4 229.55 224.02 963.96 o 0 5 4 227.18 233.14 14.22 o -6 6 4 18859.35 17983.51 841.50 o -5 6 4 98.48 94.17 72.30 o -4 6 4 336.42 342.07 133.47 o -3 6 4 484.49 469.51 100.07 o -2 6 4 4433.49 4157.82 411.82 o -1 6 4 220.41 196.66 79.95 o 0 6 4 19068.08 18153.34 4803.64 o -7 7 4 29.62 33.80 295.79 o -6 7 4 15.83 9.52 21.87 o -5 7 4 15.11 11.94 630.88 o -4 7 4 91.71 94.71 33.80 o -3 7 4 339.66 319.00 160.17 o -2 7 4 980.07 924.12 1513.69 o -1 7 4 36.61 41.58 12.21 o 0 7 4 1.63 0.27 71.50 o -8 8 4 249.62 249.11 1042.57 o -7 8 4 245.92 241.46 275.80 o -6 8 4 1602.46 1498.66 606.33 o -5 8 4 40.16 30.85 8.99 o -4 8 4 11785.49 11216.30 1053.85 o -3 8 4 25.20 27.23 54.06 o -2 8 4 320.28 326.64 564.75 o -1 8 4 63.43 63.05 164.60 o 0 8 4 970.26 906.82 3642.56 o -9 9 4 2.10 0.94 615.05 o -8 9 4 8.82 9.52 226.84 o -7 9 4 141.27 137.23 46.28 o -6 9 4 318.88 310.01 262.65 o -5 9 4 8.95 10.73 116.71 o -4 9 4 3.68 1.07 196.92 o -3 9 4 7.34 8.05 175.73 o -2 9 4 22.94 27.77 13.55 o -1 9 4 59.59 54.87 499.29 o 0 9 4 260.23 251.25 984.75 o -10 10 4 248.49 237.30 361.39 o -9 10 4 7.50 5.23 101.28 o -8 10 4 3009.95 2867.61 435.43 o -7 10 4 7.05 8.18 22.94 o -6 10 4 198.43 198.00 138.17 o -5 10 4 85.35 84.65 17.98 o -4 10 4 607.17 570.52 290.42 o -3 10 4 26.08 22.27 66.00 o -2 10 4 3090.68 2935.35 319.93 o -1 10 4 1.44 3.22 112.01 o 0 10 4 120.45 120.33 360.85 o -11 11 4 20.36 21.33 64.66 o -10 11 4 51.14 51.91 4.96 o -9 11 4 4.06 1.48 15.02 o -8 11 4 5.47 3.76 4.29 o -7 11 4 0.15 0.27 29.51 o -6 11 4 5.22 6.71 11.27 o -5 11 4 46.83 45.47 53.93 o -4 11 4 155.25 152.39 13.28 o -3 11 4 0.19 0.27 7.24 o -2 11 4 5.22 3.89 27.23 o -1 11 4 9.70 11.00 21.46 o 0 11 4 2.24 3.22 23.07 o -10 12 4 59.24 56.74 97.66 o -9 12 4 37.01 37.16 38.23 o -8 12 4 157.14 151.45 432.88 o -7 12 4 6.62 5.37 89.07 o -6 12 4 1300.26 1237.89 506.80 o -5 12 4 3.33 4.83 273.12 o -4 12 4 87.60 86.39 67.88 o -3 12 4 22.00 22.54 104.10 o -2 12 4 96.03 93.77 126.63 o -8 13 4 38.01 39.17 46.95 o -7 13 4 2.51 0.80 64.12 o -6 13 4 4.11 3.22 48.16 o -5 13 4 1.06 2.01 21.19 o -4 4 5 18823.52 18576.40 432.36 o -3 4 5 780.74 758.72 94.30 o -2 4 5 2884.53 2866.14 31.79 o -1 4 5 2.43 3.22 106.11 o 0 4 5 19853.60 19628.94 72.71 o -5 5 5 1235.07 1165.85 73.51 o -4 5 5 333.28 322.89 894.07 o -3 5 5 155.78 183.78 3726.40 o -2 5 5 236.05 239.58 4427.17 o -1 5 5 81.99 89.34 1193.62 o 0 5 5 282.25 289.62 147.56 o -6 6 5 614.02 608.35 76.73 o -5 6 5 59.41 66.27 39.98 o -4 6 5 12304.48 12150.52 59.83 o -3 6 5 30.41 30.58 4.02 o -2 6 5 11293.41 11110.48 45.61 o -1 6 5 635.95 601.24 356.69 o 0 6 5 651.76 638.26 19.05 o -7 7 5 92.17 109.86 482.25 o -6 7 5 103.85 96.99 44.00 o -5 7 5 130.50 128.11 34.48 o -4 7 5 137.63 147.42 95.24 o -3 7 5 753.50 710.97 281.44 o -2 7 5 320.75 306.52 132.94 o -1 7 5 33.45 34.34 15.43 o 0 7 5 15.94 15.02 84.91 o -8 8 5 3233.64 3183.66 117.64 o -7 8 5 36.53 38.63 378.42 o -6 8 5 4427.89 4324.29 92.43 o -5 8 5 199.75 183.91 177.61 o -4 8 5 318.23 313.63 12.61 o -3 8 5 26.10 25.22 60.10 o -2 8 5 4917.22 4851.35 61.97 o -1 8 5 1.22 1.07 255.41 o 0 8 5 2733.82 2691.08 144.07 o -9 9 5 24.87 22.13 283.18 o -8 9 5 31.45 37.83 454.88 o -7 9 5 358.08 334.42 151.58 o -6 9 5 75.06 74.85 64.26 o -5 9 5 42.27 49.23 143.13 o -4 9 5 12.29 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