# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' DyBO3 IN P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 209.91 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.6617 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.1463 _cell_length_b 6.3856 _cell_length_c 6.3894 _cell_angle_alpha 92.520 _cell_angle_beta 107.651 _cell_angle_gamma 108.286 _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 2.48 16.36 3.45 o 2 0 0 39393.03 35780.47 760.61 o 3 0 0 130.18 172.68 13.33 o 4 0 0 147.52 129.64 11.48 o 5 0 0 216.68 226.20 18.80 o 6 0 0 3950.48 4292.10 132.02 o 7 0 0 31.78 91.12 27.56 o 8 0 0 5914.16 6700.26 326.94 o -8 1 0 163.23 224.04 42.74 o -7 1 0 7787.45 8620.45 278.10 o -6 1 0 13.14 22.86 16.17 o -5 1 0 23996.61 24421.29 481.02 o -4 1 0 137.75 114.11 12.34 o -3 1 0 19721.06 18478.49 420.14 o -2 1 0 2447.36 2537.63 73.14 o -1 1 0 1.41 13.26 2.26 o 0 1 0 2347.08 1518.56 727.68 o 1 1 0 20854.34 21289.82 553.20 o 2 1 0 2.38 12.15 5.18 o 3 1 0 30873.97 28702.22 627.80 o 4 1 0 191.49 177.57 16.19 o 5 1 0 11859.86 12500.19 303.96 o 6 1 0 313.37 345.35 27.94 o 7 1 0 344.03 442.25 50.85 o -8 2 0 1840.67 1867.02 91.61 o -7 2 0 2381.60 2436.06 79.37 o -6 2 0 1028.06 1013.43 36.80 o -5 2 0 2793.71 2699.84 87.72 o -4 2 0 14962.79 14403.57 319.88 o -3 2 0 665.44 652.15 22.36 o -2 2 0 34227.17 34971.57 723.66 o -1 2 0 1462.17 1481.49 28.13 o 0 2 0 30494.32 32418.30 740.99 o 1 2 0 11130.25 12230.46 289.74 o 2 2 0 791.57 798.37 24.65 o 3 2 0 6703.37 6380.59 152.61 o 4 2 0 7425.48 7458.21 193.83 o 5 2 0 361.90 369.84 29.10 o 6 2 0 9611.40 10789.92 338.45 o 7 2 0 182.49 253.83 40.99 o -8 3 0 11.78 0.00 22.75 o -7 3 0 7141.26 7228.82 196.83 o -6 3 0 3010.66 2937.09 106.01 o -5 3 0 6462.50 6318.28 170.94 o -4 3 0 12010.43 12431.63 336.77 o -3 3 0 235.82 238.88 11.38 o -2 3 0 16749.69 16581.89 369.29 o -1 3 0 22151.75 21786.44 359.84 o 0 3 0 3825.38 4125.66 99.23 o 1 3 0 23977.28 25159.82 522.11 o 2 3 0 1112.05 1091.97 37.10 o 3 3 0 7564.30 7325.33 180.07 o 4 3 0 4155.13 4155.27 130.04 o 5 3 0 256.90 285.17 35.90 o 6 3 0 2511.57 2738.83 159.55 o -8 4 0 104.10 119.98 37.78 o -7 4 0 6402.60 6158.52 222.71 o -6 4 0 6159.02 6196.73 203.52 o -5 4 0 980.27 947.09 40.51 o -4 4 0 15122.18 15586.52 348.17 o -3 4 0 4115.81 4022.20 102.58 o -2 4 0 6974.27 6868.08 167.82 o -1 4 0 14331.23 13992.29 273.59 o 0 4 0 17.23 37.33 6.13 o 1 4 0 11419.22 11662.27 272.60 o 2 4 0 3070.64 3044.41 101.47 o 3 4 0 2820.70 2833.64 126.25 o 4 4 0 5448.41 5090.37 175.32 o 5 4 0 156.96 159.98 29.07 o 6 4 0 2643.60 2755.05 152.92 o -8 5 0 2366.41 2168.09 150.86 o -7 5 0 638.03 546.32 71.85 o -6 5 0 11369.47 11575.83 378.73 o -5 5 0 12.38 5.82 11.01 o -4 5 0 13733.77 13763.00 378.68 o -3 5 0 1464.64 1456.66 43.92 o -2 5 0 2495.93 2480.21 71.69 o -1 5 0 5755.49 5578.50 162.70 o 0 5 0 3265.61 3302.96 152.71 o 1 5 0 2449.03 2485.45 123.82 o 2 5 0 11744.55 11621.50 421.07 o 3 5 0 8.31 27.16 24.10 o 4 5 0 6539.29 6489.33 434.06 o 5 5 0 891.43 872.94 120.39 o -8 6 0 213.99 207.26 64.26 o -7 6 0 484.52 468.94 43.24 o -6 6 0 768.56 761.09 54.74 o -5 6 0 3615.82 3511.37 162.89 o -4 6 0 571.63 610.01 31.32 o -3 6 0 20192.86 20387.36 582.11 o -2 6 0 24.98 21.67 8.51 o -1 6 0 17371.41 16859.55 792.07 o 0 6 0 946.24 943.43 50.92 o 1 6 0 1932.63 2005.23 96.26 o 2 6 0 1349.65 1227.72 86.47 o 3 6 0 735.82 671.06 65.02 o 4 6 0 591.43 642.53 72.27 o -7 7 0 34.80 79.95 44.37 o -6 7 0 8300.75 8573.63 368.23 o -5 7 0 85.55 93.51 18.69 o -4 7 0 1163.30 1071.72 52.52 o -3 7 0 2.23 0.00 12.24 o -2 7 0 2096.10 2134.72 122.61 o -1 7 0 1.97 143.72 23.51 o 0 7 0 10158.13 10716.11 866.73 o 1 7 0 0.07 43.07 27.97 o 2 7 0 9143.16 9482.96 499.44 o 3 7 0 91.26 130.85 103.20 o -7 8 0 2208.49 2004.67 170.21 o -6 8 0 43.96 66.25 53.68 o -5 8 0 8384.82 8524.21 429.20 o -4 8 0 11.15 11.11 30.38 o -3 8 0 8936.18 8750.03 571.45 o -2 8 0 121.56 117.95 35.76 o -1 8 0 1639.41 1562.55 96.93 o 0 8 0 171.69 158.81 41.16 o 1 8 0 1105.49 1106.07 129.87 o 2 8 0 17.92 141.54 64.64 o -5 9 0 1192.41 1130.08 124.24 o -4 9 0 2771.57 2992.93 193.11 o -3 9 0 721.90 665.19 62.92 o -2 9 0 7437.35 7844.53 434.95 o -1 9 0 57.67 4.44 47.30 o 0 9 0 4607.08 4725.62 389.81 o 0 -9 1 1777.74 1640.05 123.30 o 1 -9 1 31.85 0.00 30.85 o 2 -9 1 231.63 198.15 42.29 o 3 -9 1 9.15 0.00 27.62 o 4 -9 1 4914.98 4952.69 258.33 o 5 -9 1 5.87 14.73 34.44 o -2 -8 1 331.35 303.98 82.48 o -1 -8 1 6945.66 7549.17 581.53 o 0 -8 1 0.38 10.38 26.27 o 1 -8 1 11587.96 11166.44 483.69 o 2 -8 1 307.55 321.25 45.41 o 3 -8 1 3298.70 3433.59 214.58 o 4 -8 1 404.80 366.06 42.20 o 5 -8 1 234.97 224.89 39.31 o 6 -8 1 157.21 104.07 34.84 o -3 -7 1 673.75 746.11 95.43 o -2 -7 1 1922.68 2145.29 154.04 o -1 -7 1 2549.66 2354.43 173.71 o 0 -7 1 576.51 595.11 85.46 o 1 -7 1 1815.44 1734.84 120.92 o 2 -7 1 6948.92 6697.28 209.91 o 3 -7 1 89.71 87.73 21.44 o 4 -7 1 10013.85 9953.38 471.95 o 5 -7 1 196.10 150.57 32.68 o 6 -7 1 4050.63 3938.80 212.88 o 7 -7 1 484.98 485.12 62.08 o -4 -6 1 1466.94 1325.87 141.86 o -3 -6 1 4064.29 4018.39 244.73 o -2 -6 1 6.70 29.81 18.29 o -1 -6 1 6247.54 5990.83 252.71 o 0 -6 1 2686.10 2619.34 176.70 o 1 -6 1 3480.55 3283.44 110.42 o 2 -6 1 7943.11 7290.82 230.88 o 3 -6 1 151.86 145.85 13.04 o 4 -6 1 4686.28 4526.88 139.95 o 5 -6 1 6191.02 6023.67 217.63 o 6 -6 1 148.42 128.53 22.33 o 7 -6 1 6638.73 6657.42 292.45 o 8 -6 1 419.53 409.67 55.67 o -5 -5 1 3511.17 3287.97 363.59 o -4 -5 1 828.97 766.18 70.80 o -3 -5 1 9411.20 9467.31 335.50 o -2 -5 1 905.46 841.07 47.12 o -1 -5 1 8534.74 8333.62 279.77 o 0 -5 1 8653.39 8708.03 258.60 o 1 -5 1 716.65 650.62 57.33 o 2 -5 1 8684.81 8540.89 253.51 o 3 -5 1 2755.81 2616.72 69.59 o 4 -5 1 2612.30 2501.55 71.58 o 5 -5 1 5882.02 5948.55 195.97 o 6 -5 1 1.73 4.47 16.98 o 7 -5 1 3024.51 2862.90 115.99 o 8 -5 1 2020.86 2092.90 137.38 o -6 -4 1 3294.53 3380.32 173.99 o -5 -4 1 2302.60 2192.90 177.20 o -4 -4 1 3.61 22.28 17.05 o -3 -4 1 3541.40 3531.95 103.76 o -2 -4 1 8405.71 8209.80 374.12 o -1 -4 1 415.76 384.01 20.23 o 0 -4 1 18255.66 5094.74 5374.90 o 1 -4 1 777.07 818.61 56.72 o 2 -4 1 12448.08 12242.05 261.24 o 3 -4 1 3749.68 3691.24 88.75 o 4 -4 1 2066.64 2079.95 73.69 o 5 -4 1 5247.97 5111.74 168.89 o 6 -4 1 1233.61 1245.68 63.42 o 7 -4 1 2198.56 2163.46 122.76 o 8 -4 1 4590.32 4637.61 296.73 o -7 -3 1 3855.42 4195.96 244.01 o -6 -3 1 36.65 42.98 29.98 o -5 -3 1 12672.75 12062.70 482.03 o -4 -3 1 9.13 0.00 13.24 o -3 -3 1 11318.88 11004.52 253.44 o -2 -3 1 693.10 683.21 22.46 o -1 -3 1 354.11 332.71 16.19 o 0 -3 1 4006.22 1559.69 1026.87 o 1 -3 1 11301.12 2569.09 3386.36 o 2 -3 1 1381.16 1374.88 38.06 o 3 -3 1 22228.44 21914.16 747.52 o 4 -3 1 168.54 158.19 15.53 o 5 -3 1 8756.31 8725.49 240.65 o 6 -3 1 1035.48 1039.74 52.61 o 7 -3 1 465.70 505.61 49.81 o 8 -3 1 1203.63 1261.23 78.76 o -7 -2 1 74.57 99.86 40.05 o -6 -2 1 51.59 120.03 27.16 o -5 -2 1 15.84 29.83 17.73 o -4 -2 1 11377.81 11102.83 262.48 o -3 -2 1 4.62 1.95 8.70 o -2 -2 1 44062.25 40498.55 965.62 o -1 -2 1 380.01 433.95 16.16 o 0 -2 1 27264.37 27067.55 1522.91 o 1 -2 1 1056.43 1047.19 34.53 o 2 -2 1 16.14 21.56 4.44 o 3 -2 1 978.81 956.06 42.97 o 4 -2 1 6285.90 6245.49 155.26 o 5 -2 1 254.39 268.24 48.01 o 6 -2 1 10295.75 10998.43 257.54 o 7 -2 1 24.56 31.78 21.10 o 8 -2 1 6584.32 7470.98 370.79 o -8 -1 1 6.07 0.00 35.73 o -7 -1 1 10972.01 11951.73 398.79 o -6 -1 1 10.09 95.64 25.09 o -5 -1 1 8653.28 8840.08 238.07 o -4 -1 1 199.70 242.04 21.08 o -3 -1 1 7.52 36.59 18.21 o -2 -1 1 1985.70 1998.61 59.71 o -1 -1 1 12971.80 13112.93 234.35 o 0 -1 1 129.89 119.83 36.31 o 1 -1 1 37686.82 34338.89 845.50 o 2 -1 1 285.46 333.92 15.78 o 3 -1 1 25367.77 23687.41 452.46 o 4 -1 1 9.05 10.88 8.07 o 5 -1 1 1381.06 1400.69 49.82 o 6 -1 1 124.10 135.43 18.83 o 7 -1 1 2284.85 2405.48 92.64 o 8 -1 1 104.27 106.16 36.86 o -8 0 1 177.76 220.47 39.13 o -7 0 1 1516.75 1526.51 67.92 o -6 0 1 7520.48 8117.61 213.10 o -5 0 1 381.68 403.86 21.13 o -4 0 1 19931.50 18955.90 407.27 o -3 0 1 518.68 468.04 20.29 o -2 0 1 21106.78 22674.45 527.93 o -1 0 1 3169.24 3457.29 83.36 o 0 0 1 1336.58 1385.92 42.30 o 1 0 1 2845.88 3001.76 81.91 o 2 0 1 14459.46 13947.81 289.20 o 3 0 1 95.30 70.49 10.25 o 4 0 1 21131.71 21304.87 425.57 o 5 0 1 241.35 213.64 19.32 o 6 0 1 8575.38 9446.47 264.94 o 7 0 1 134.78 161.38 32.17 o -8 1 1 1378.14 1417.03 66.25 o -7 1 1 4153.99 4500.25 140.49 o -6 1 1 4988.01 4904.50 141.18 o -5 1 1 60.62 75.49 16.00 o -4 1 1 5335.21 5102.51 125.11 o -3 1 1 20688.43 22311.29 518.89 o -2 1 1 1687.80 1760.07 40.54 o -1 1 1 33201.79 34074.21 519.66 o 0 1 1 852.12 878.04 21.82 o 1 1 1 10134.28 10033.88 266.93 o 2 1 1 5302.67 5276.33 128.37 o 3 1 1 790.29 718.46 24.18 o 4 1 1 3487.74 3380.66 80.04 o 5 1 1 2427.69 2550.42 73.75 o 6 1 1 639.81 703.82 41.03 o 7 1 1 7296.72 8216.26 327.42 o -9 2 1 3229.25 3535.94 199.00 o -8 2 1 3475.00 3630.18 129.66 o -7 2 1 981.22 955.12 45.87 o -6 2 1 9868.54 9521.42 236.71 o -5 2 1 1900.48 1842.03 54.63 o -4 2 1 5976.54 6019.97 156.22 o -3 2 1 14692.92 15111.26 270.85 o -2 2 1 48.05 68.69 3.99 o -1 2 1 13012.66 12399.16 246.47 o 0 2 1 9919.24 9986.07 233.91 o 1 2 1 3337.37 3439.51 70.36 o 2 2 1 21100.64 21441.21 466.38 o 3 2 1 75.13 67.68 13.11 o 4 2 1 11078.20 10378.08 248.81 o 5 2 1 2410.67 2375.68 85.16 o 6 2 1 1172.74 1146.00 64.90 o 7 2 1 1729.75 2020.83 140.37 o -9 3 1 552.33 491.65 59.14 o -8 3 1 6546.99 6665.26 218.41 o -7 3 1 0.59 0.95 16.60 o -6 3 1 9834.59 9616.96 252.39 o -5 3 1 1901.50 1983.42 80.23 o -4 3 1 1777.29 1796.69 49.45 o -3 3 1 13024.25 13452.02 245.17 o -2 3 1 4860.13 4938.59 102.77 o -1 3 1 12836.47 12961.92 334.78 o 0 3 1 17123.04 17642.14 345.34 o 1 3 1 88.08 112.66 13.26 o 2 3 1 9800.10 9962.25 195.33 o 3 3 1 2754.58 2750.52 75.46 o 4 3 1 1548.70 1523.18 56.05 o 5 3 1 3874.84 3980.98 157.58 o 6 3 1 44.25 3.86 46.39 o -9 4 1 207.88 148.27 45.98 o -8 4 1 1059.54 911.98 72.37 o -7 4 1 2513.60 2284.45 93.75 o -6 4 1 890.45 910.73 46.77 o -5 4 1 15402.50 15844.12 345.98 o -4 4 1 83.89 76.60 8.73 o -3 4 1 20485.29 20771.62 424.37 o -2 4 1 2726.52 2674.23 60.01 o -1 4 1 3193.28 3118.89 62.38 o 0 4 1 4980.76 5117.29 121.03 o 1 4 1 1801.16 1756.11 52.53 o 2 4 1 3913.08 4204.99 137.43 o 3 4 1 7136.88 7101.17 272.71 o 4 4 1 533.27 425.64 46.09 o 5 4 1 6085.91 5976.16 468.79 o -8 5 1 6429.69 6327.73 303.56 o -7 5 1 347.26 351.87 40.54 o -6 5 1 1063.35 1070.17 69.98 o -5 5 1 199.10 208.08 20.46 o -4 5 1 3154.34 3163.39 79.25 o -3 5 1 245.57 235.14 12.26 o -2 5 1 18104.59 17673.34 423.03 o -1 5 1 225.32 219.09 13.19 o 0 5 1 20640.97 21870.90 830.79 o 1 5 1 412.85 385.03 26.16 o 2 5 1 4728.00 4806.39 189.43 o 3 5 1 1903.55 1893.66 147.43 o 4 5 1 290.35 254.52 37.94 o 5 5 1 1131.73 1149.57 114.40 o -8 6 1 1.75 0.00 34.79 o -7 6 1 9941.92 10032.01 375.99 o -6 6 1 30.44 21.81 19.60 o -5 6 1 12060.68 12328.65 456.39 o -4 6 1 39.78 26.70 10.21 o -3 6 1 3069.10 3010.10 94.07 o -2 6 1 324.80 292.68 18.29 o -1 6 1 1394.06 1366.67 59.19 o 0 6 1 258.44 325.24 57.86 o 1 6 1 8977.97 9370.19 491.23 o 2 6 1 205.54 181.96 42.32 o 3 6 1 7550.53 7275.72 346.13 o 4 6 1 39.67 25.84 46.77 o -8 7 1 400.93 407.73 59.88 o -7 7 1 413.05 410.20 50.44 o -6 7 1 2872.44 3053.52 166.70 o -5 7 1 184.13 200.23 28.67 o -4 7 1 11870.96 12045.43 435.26 o -3 7 1 0.18 0.16 10.53 o -2 7 1 10135.39 10325.93 358.46 o -1 7 1 258.65 229.12 22.47 o 0 7 1 2538.89 2554.86 119.11 o 1 7 1 270.30 232.69 36.88 o 2 7 1 163.58 170.26 35.00 o 3 7 1 27.97 55.59 49.86 o -7 8 1 5010.01 5235.93 324.23 o -6 8 1 1256.16 1136.32 101.31 o -5 8 1 1121.97 1074.53 75.80 o -4 8 1 1642.99 1551.37 109.83 o -3 8 1 1074.90 1030.31 64.17 o -2 8 1 319.19 270.13 29.00 o -1 8 1 7403.35 7810.67 319.04 o 0 8 1 6.08 0.00 26.01 o 1 8 1 7332.36 7656.02 404.75 o -5 9 1 31.75 0.00 69.36 o -4 9 1 6016.87 6198.02 430.77 o -3 9 1 1260.76 1194.20 91.10 o -2 9 1 1337.61 1262.68 111.77 o -1 9 1 1754.50 1748.17 133.34 o 0 -9 2 3678.40 3965.25 287.41 o 1 -9 2 44.52 79.35 42.33 o 2 -9 2 8288.15 8692.03 521.12 o 3 -9 2 81.50 86.85 38.37 o 4 -9 2 5394.88 5884.95 413.71 o -2 -8 2 688.72 665.08 86.27 o -1 -8 2 2791.06 2720.45 205.97 o 0 -8 2 1843.74 1866.01 179.65 o 1 -8 2 1.58 0.00 26.80 o 2 -8 2 1362.66 1384.09 74.08 o 3 -8 2 4661.92 4759.60 221.40 o 4 -8 2 69.97 63.94 24.32 o 5 -8 2 8128.99 8461.84 490.61 o 6 -8 2 339.49 330.15 55.09 o -3 -7 2 2071.62 2172.69 189.29 o -2 -7 2 4249.69 4130.44 385.45 o -1 -7 2 272.71 317.85 52.71 o 0 -7 2 7288.20 7447.63 403.14 o 1 -7 2 952.13 906.35 57.59 o 2 -7 2 3550.14 3364.17 150.27 o 3 -7 2 4271.96 4249.82 160.09 o 4 -7 2 99.69 75.65 26.61 o 5 -7 2 3551.95 3488.50 204.18 o 6 -7 2 2086.76 2171.75 237.97 o 7 -7 2 608.21 495.13 77.75 o -5 -6 2 1913.39 1874.77 131.39 o -4 -6 2 2322.74 2157.79 216.63 o -3 -6 2 945.93 814.36 91.27 o -2 -6 2 8148.62 8321.65 556.98 o -1 -6 2 79.36 103.56 34.49 o 0 -6 2 7439.88 7684.72 336.16 o 1 -6 2 3760.28 3765.54 208.97 o 2 -6 2 1552.55 1540.56 74.44 o 3 -6 2 8711.07 8615.00 283.70 o 4 -6 2 799.56 710.13 49.06 o 5 -6 2 4619.50 4400.00 150.22 o 6 -6 2 5138.83 5292.55 229.02 o 7 -6 2 143.90 168.61 32.35 o -5 -5 2 5115.24 4959.38 212.05 o -4 -5 2 794.72 775.48 56.93 o -3 -5 2 474.80 462.12 45.32 o -2 -5 2 4861.88 4603.29 170.41 o -1 -5 2 3858.33 3747.14 158.09 o 0 -5 2 4491.01 4670.68 285.52 o 1 -5 2 14664.13 13739.50 579.11 o 2 -5 2 0.16 34.27 12.27 o 3 -5 2 11004.99 10848.86 357.24 o 4 -5 2 1958.25 1874.63 62.80 o 5 -5 2 1696.25 1649.27 75.36 o 6 -5 2 2361.08 2369.34 101.85 o 7 -5 2 330.52 372.17 43.39 o -6 -4 2 2999.27 2927.38 175.35 o -5 -4 2 231.24 192.48 35.54 o -4 -4 2 12598.36 12283.34 346.46 o -3 -4 2 1.29 0.00 11.23 o -2 -4 2 14888.23 15007.08 398.25 o -1 -4 2 566.01 595.99 49.00 o 0 -4 2 1474.45 1689.73 125.29 o 1 -4 2 1419.97 1403.56 44.44 o 2 -4 2 5337.57 5184.86 147.41 o 3 -4 2 1176.40 1160.88 39.51 o 4 -4 2 15730.57 15376.30 356.59 o 5 -4 2 9.56 0.00 14.57 o 6 -4 2 12078.54 12478.12 440.69 o 7 -4 2 576.50 511.33 40.97 o 8 -4 2 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