# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2007src0258r _shelx_title ' 2007src0258r in P4(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 143.49 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7701 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' _cell_length_a 11.4892 _cell_length_b 11.4892 _cell_length_c 16.7646 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 1 -19 70.02 77.61 10.61 o 1 1 -19 31.38 9.00 20.52 o -1 2 -19 349.96 324.11 39.58 o 0 2 -19 140.19 122.96 24.38 o 1 2 -19 665.16 740.28 49.89 o 2 2 -19 319.47 248.95 24.22 o -2 3 -19 935.62 1067.07 105.50 o -1 3 -19 777.17 818.07 59.02 o 0 3 -19 646.70 616.41 67.83 o -2 4 -19 326.59 274.08 29.71 o -1 4 -19 1090.17 1108.72 94.24 o 0 4 -19 181.22 227.97 37.95 o -3 5 -19 257.76 176.94 51.07 o -3 6 -19 274.37 272.54 42.18 o 0 1 -18 243.67 225.86 16.26 o 1 1 -18 774.18 773.16 26.23 o -1 2 -18 605.64 617.79 22.07 o 0 2 -18 541.38 536.13 20.02 o 1 2 -18 18.74 20.42 6.56 o 2 2 -18 186.57 167.54 22.48 o -2 3 -18 735.21 787.58 42.86 o -1 3 -18 298.36 299.48 18.55 o 0 3 -18 172.30 157.20 13.50 o 1 3 -18 40.78 49.22 8.65 o 2 3 -18 22.48 16.85 11.00 o 3 3 -18 294.47 314.32 36.54 o -3 4 -18 195.93 217.98 22.22 o -2 4 -18 636.53 638.36 94.77 o -1 4 -18 10.87 21.03 9.88 o 0 4 -18 149.94 143.67 20.64 o 1 4 -18 281.57 223.94 39.26 o 2 4 -18 127.73 110.38 23.67 o 3 4 -18 157.10 150.93 26.50 o 4 4 -18 114.92 114.19 19.02 o -3 5 -18 38.81 56.12 17.90 o -2 5 -18 582.46 655.48 60.09 o -1 5 -18 667.04 616.17 51.03 o 0 5 -18 220.15 202.17 26.54 o 1 5 -18 197.54 220.01 30.19 o 2 5 -18 263.42 303.77 31.53 o -3 6 -18 250.83 297.72 31.80 o -2 6 -18 817.13 905.51 92.57 o 1 6 -18 344.53 392.93 35.90 o -3 7 -18 508.91 486.16 46.27 o -2 7 -18 65.38 60.41 21.34 o -1 7 -18 1.60 -3.78 11.09 o 0 7 -18 321.73 328.02 35.79 o -2 8 -18 358.81 250.94 35.29 o -1 8 -18 234.81 198.88 27.89 o 0 1 -17 1192.86 1242.52 33.82 o 1 1 -17 1257.42 1237.26 35.55 o -1 2 -17 1018.77 1027.65 25.76 o 0 2 -17 1584.92 1614.67 45.94 o 1 2 -17 536.00 555.93 19.12 o 2 2 -17 814.03 695.92 34.77 o -2 3 -17 799.28 832.88 28.59 o -1 3 -17 1757.20 1811.69 78.33 o 0 3 -17 626.52 646.14 44.73 o 1 3 -17 111.06 132.69 11.22 o 2 3 -17 95.25 67.90 16.51 o 3 3 -17 350.74 348.34 25.11 o -3 4 -17 763.25 772.48 32.59 o -2 4 -17 834.91 904.02 55.47 o -1 4 -17 1286.15 1274.76 54.52 o 0 4 -17 162.53 172.07 18.50 o 1 4 -17 138.44 139.42 14.14 o 2 4 -17 44.49 60.63 13.03 o 3 4 -17 301.18 265.08 33.47 o 4 4 -17 242.41 280.69 24.54 o -3 5 -17 1145.28 1247.72 65.21 o -2 5 -17 426.10 435.51 26.63 o -1 5 -17 913.95 940.85 60.75 o 0 5 -17 161.54 143.39 23.79 o 1 5 -17 527.23 558.39 31.49 o 2 5 -17 177.39 176.46 14.76 o 3 5 -17 149.77 117.36 14.00 o 4 5 -17 87.43 101.61 23.90 o 5 5 -17 245.33 186.20 30.45 o -5 6 -17 698.95 616.26 83.53 o 0 6 -17 101.99 94.84 16.08 o 1 6 -17 318.79 269.92 35.00 o 2 6 -17 27.52 19.97 10.27 o 3 6 -17 83.75 74.09 13.75 o 4 6 -17 550.12 567.15 50.31 o 5 6 -17 346.84 275.03 34.97 o 6 6 -17 231.27 209.15 31.06 o -3 7 -17 101.53 138.36 25.59 o -2 7 -17 130.09 132.30 21.95 o -1 7 -17 478.03 534.93 71.34 o 0 7 -17 149.75 156.24 28.40 o 1 7 -17 829.07 777.95 81.46 o 2 7 -17 548.17 510.02 47.88 o -3 8 -17 9.00 32.67 16.44 o -2 8 -17 315.59 362.93 46.27 o -1 8 -17 144.88 174.70 25.08 o 0 8 -17 330.11 282.95 44.16 o -2 9 -17 136.35 128.49 30.28 o 0 9 -17 438.59 365.25 68.55 o 0 0 -16 2699.92 2725.06 153.56 o 0 1 -16 730.84 752.22 18.06 o 1 1 -16 406.55 394.03 20.73 o -1 2 -16 35.79 43.80 6.82 o 0 2 -16 302.87 273.04 11.83 o 1 2 -16 760.51 778.29 27.52 o 2 2 -16 666.64 623.37 21.41 o -2 3 -16 696.27 683.36 25.31 o -1 3 -16 116.61 121.63 8.59 o 0 3 -16 422.14 418.59 18.19 o 1 3 -16 456.51 509.78 26.42 o 2 3 -16 396.10 391.42 17.77 o 3 3 -16 233.88 235.96 12.48 o -3 4 -16 707.68 763.68 51.74 o -2 4 -16 133.79 157.33 11.08 o -1 4 -16 810.00 812.40 52.73 o 0 4 -16 184.49 170.54 15.47 o 1 4 -16 452.30 453.50 26.71 o 2 4 -16 26.91 46.26 7.69 o 3 4 -16 646.89 710.89 29.02 o 4 4 -16 1462.71 1496.51 115.40 o -4 5 -16 606.33 645.14 36.83 o -3 5 -16 576.02 527.24 23.10 o -2 5 -16 76.06 67.13 14.43 o -1 5 -16 117.82 122.51 23.29 o 0 5 -16 401.99 384.06 27.28 o 1 5 -16 47.63 59.63 10.95 o 2 5 -16 280.64 292.61 30.52 o 3 5 -16 33.70 52.99 24.13 o 4 5 -16 37.19 33.97 8.04 o 5 5 -16 243.73 247.77 22.59 o -5 6 -16 170.33 164.75 25.63 o -4 6 -16 316.25 329.02 40.97 o -3 6 -16 463.05 444.94 34.26 o -2 6 -16 724.28 692.20 41.85 o -1 6 -16 653.50 672.49 71.84 o 0 6 -16 1156.77 1154.38 70.04 o 1 6 -16 3.01 2.80 10.79 o 2 6 -16 47.84 65.29 19.59 o 3 6 -16 74.50 94.92 15.56 o 4 6 -16 442.05 448.50 44.53 o 5 6 -16 661.46 606.35 72.73 o 6 6 -16 35.46 13.73 16.67 o -6 7 -16 859.02 876.41 94.64 o -3 7 -16 379.76 443.08 36.20 o -2 7 -16 48.34 41.88 15.45 o -1 7 -16 288.48 365.70 47.97 o 0 7 -16 240.79 258.36 32.33 o 1 7 -16 96.00 96.65 18.87 o 2 7 -16 314.46 337.83 22.99 o 3 7 -16 436.06 471.91 34.59 o 4 7 -16 584.27 586.57 57.35 o 5 7 -16 1038.57 915.19 112.54 o 6 7 -16 234.92 178.23 27.00 o 7 7 -16 172.86 143.62 30.39 o -3 8 -16 610.42 676.71 63.98 o -2 8 -16 241.52 206.82 22.42 o -1 8 -16 405.14 425.52 46.47 o 0 8 -16 908.83 839.60 79.45 o 1 8 -16 328.38 374.83 30.77 o 2 8 -16 39.47 39.01 20.28 o 3 8 -16 276.15 189.98 18.36 o 4 8 -16 183.45 172.76 21.36 o 6 8 -16 32.41 24.30 16.38 o -2 9 -16 127.39 143.45 20.03 o -1 9 -16 103.91 97.13 22.17 o 0 9 -16 13.87 6.40 11.64 o 1 9 -16 355.22 424.71 45.98 o 2 9 -16 639.07 667.46 70.41 o 0 10 -16 129.77 92.06 21.28 o 1 10 -16 300.34 271.23 40.04 o 0 1 -15 272.59 260.46 10.08 o 1 1 -15 512.24 482.52 17.08 o -1 2 -15 59.04 59.01 6.81 o 0 2 -15 138.03 115.51 8.51 o 1 2 -15 510.40 531.21 16.54 o 2 2 -15 539.81 537.53 20.12 o -2 3 -15 1013.79 963.98 29.56 o -1 3 -15 97.93 93.05 12.86 o 0 3 -15 2388.10 2376.72 52.68 o 1 3 -15 2881.53 2926.82 81.89 o 2 3 -15 465.47 433.50 26.34 o 3 3 -15 924.45 970.49 41.16 o -3 4 -15 239.40 270.71 17.75 o -2 4 -15 2291.97 2344.34 64.83 o -1 4 -15 1771.79 1864.63 52.03 o 0 4 -15 66.22 60.54 10.47 o 1 4 -15 88.88 79.69 18.84 o 2 4 -15 331.48 309.11 27.21 o 3 4 -15 141.06 116.67 12.73 o 4 4 -15 713.36 659.74 32.22 o -4 5 -15 1006.05 1065.66 42.20 o -3 5 -15 2840.07 2716.77 87.29 o -2 5 -15 899.71 910.91 33.49 o -1 5 -15 1455.44 1491.91 51.91 o 0 5 -15 1459.12 1562.10 83.60 o 1 5 -15 931.76 918.20 39.62 o 2 5 -15 128.62 136.18 15.83 o 3 5 -15 1042.00 994.27 50.22 o 4 5 -15 959.74 1034.30 46.18 o 5 5 -15 548.23 516.56 46.51 o -5 6 -15 177.74 237.45 19.36 o -4 6 -15 115.08 126.54 17.77 o -3 6 -15 337.01 385.33 45.57 o -2 6 -15 244.91 299.63 22.99 o -1 6 -15 8.98 11.43 14.56 o 0 6 -15 11.28 17.60 12.50 o 1 6 -15 103.81 103.77 14.86 o 2 6 -15 59.54 40.95 13.19 o 3 6 -15 275.49 288.23 42.64 o 4 6 -15 157.46 127.72 11.93 o 5 6 -15 40.37 30.68 13.27 o 6 6 -15 436.09 422.47 50.75 o -6 7 -15 512.41 483.27 40.17 o -5 7 -15 150.98 118.69 23.31 o -4 7 -15 460.33 507.12 53.92 o -3 7 -15 267.35 249.72 27.60 o -2 7 -15 282.68 316.99 25.99 o -1 7 -15 5.49 21.95 12.95 o 0 7 -15 134.89 120.79 17.20 o 1 7 -15 160.78 102.10 17.85 o 2 7 -15 118.88 81.48 12.74 o 3 7 -15 268.12 263.24 25.10 o 4 7 -15 251.13 297.45 38.44 o 5 7 -15 450.53 400.26 38.94 o 6 7 -15 39.75 54.05 19.82 o 7 7 -15 95.83 112.12 21.62 o -3 8 -15 307.43 301.55 46.74 o -2 8 -15 823.82 797.89 76.48 o -1 8 -15 16.69 29.24 11.34 o 0 8 -15 400.35 325.85 29.91 o 1 8 -15 245.85 244.99 21.32 o 2 8 -15 93.68 84.31 22.28 o 3 8 -15 359.51 377.42 34.02 o 4 8 -15 492.41 507.22 39.48 o 5 8 -15 116.40 74.04 17.88 o 6 8 -15 35.72 23.50 11.73 o -3 9 -15 163.98 204.22 23.01 o -2 9 -15 454.31 411.68 42.98 o 0 9 -15 149.28 128.39 19.86 o 1 9 -15 322.13 408.27 52.20 o 2 9 -15 939.49 1008.10 102.84 o 3 9 -15 263.63 245.90 27.54 o 4 9 -15 107.55 107.93 24.87 o 5 9 -15 303.71 292.76 34.51 o -1 10 -15 12.22 43.70 18.19 o 0 10 -15 106.88 127.90 19.59 o 2 10 -15 570.38 508.12 60.90 o 0 1 -14 299.74 288.12 10.32 o 1 1 -14 34.04 25.77 3.83 o -1 2 -14 1364.88 1314.82 29.84 o 0 2 -14 600.72 632.13 14.36 o 1 2 -14 929.11 911.45 36.20 o 2 2 -14 1638.49 1675.00 42.63 o -2 3 -14 492.43 469.71 25.01 o -1 3 -14 534.81 537.34 14.72 o 0 3 -14 59.14 58.02 4.77 o 1 3 -14 420.23 364.74 18.67 o 2 3 -14 583.46 558.19 19.31 o 3 3 -14 1162.72 1174.88 32.28 o -3 4 -14 230.10 200.54 15.94 o -2 4 -14 3386.07 3396.73 77.23 o -1 4 -14 488.20 491.60 19.21 o 0 4 -14 1509.53 1590.20 50.78 o 1 4 -14 875.12 930.85 26.19 o 2 4 -14 745.74 778.62 46.28 o 3 4 -14 645.94 638.25 28.68 o 4 4 -14 452.26 447.10 24.28 o -4 5 -14 738.98 791.48 26.33 o -3 5 -14 39.70 52.62 7.36 o -2 5 -14 2539.61 2694.96 67.98 o -1 5 -14 1069.43 1074.85 34.60 o 0 5 -14 562.83 479.64 21.17 o 1 5 -14 607.91 589.08 21.33 o 2 5 -14 49.01 51.20 8.98 o 3 5 -14 575.03 583.14 25.59 o 4 5 -14 694.67 689.66 40.83 o 5 5 -14 652.49 596.50 28.71 o -5 6 -14 222.79 221.47 15.84 o -4 6 -14 1492.70 1498.10 64.88 o -3 6 -14 154.64 154.68 21.69 o -2 6 -14 136.11 119.38 18.01 o -1 6 -14 102.10 100.50 14.42 o 0 6 -14 378.43 384.33 41.31 o 1 6 -14 64.71 52.31 9.26 o 2 6 -14 131.54 140.27 17.16 o 3 6 -14 541.40 508.41 27.83 o 4 6 -14 356.06 374.57 22.03 o 5 6 -14 283.81 348.30 21.28 o 6 6 -14 21.16 13.59 6.03 o -6 7 -14 1284.62 1296.13 99.40 o -5 7 -14 64.86 52.04 24.98 o -4 7 -14 378.47 339.52 41.21 o -3 7 -14 630.30 637.00 29.13 o -2 7 -14 189.37 189.95 12.42 o -1 7 -14 500.98 467.26 37.96 o 0 7 -14 31.67 28.29 9.39 o 1 7 -14 1144.21 1154.51 55.80 o 2 7 -14 514.77 506.81 29.77 o 3 7 -14 128.03 72.77 23.64 o 4 7 -14 506.47 504.83 44.49 o 5 7 -14 42.71 29.48 14.39 o 6 7 -14 269.26 281.18 34.00 o 7 7 -14 364.10 294.76 23.75 o -4 8 -14 183.02 148.63 19.31 o -3 8 -14 662.33 621.79 52.79 o -2 8 -14 708.88 743.52 41.08 o -1 8 -14 353.71 381.26 25.47 o 0 8 -14 50.74 38.94 17.98 o 1 8 -14 642.16 595.95 45.90 o 2 8 -14 810.84 784.77 78.03 o 3 8 -14 358.63 369.09 67.36 o 4 8 -14 470.16 476.95 57.99 o 5 8 -14 332.64 354.26 25.75 o 6 8 -14 722.21 798.00 83.13 o 7 8 -14 329.39 316.32 53.69 o -2 9 -14 1518.73 1519.93 131.70 o -1 9 -14 127.23 116.36 20.69 o 0 9 -14 438.87 458.22 29.83 o 1 9 -14 109.01 167.08 26.96 o 3 9 -14 250.64 242.94 20.51 o 4 9 -14 153.78 149.71 27.53 o 5 9 -14 62.75 86.68 19.93 o 6 9 -14 89.34 96.04 18.07 o -2 10 -14 77.36 99.10 16.54 o -1 10 -14 292.02 256.08 27.57 o 0 10 -14 337.69 413.07 45.66 o 1 10 -14 246.69 267.22 25.43 o 2 10 -14 338.41 365.78 31.72 o 3 10 -14 424.40 372.65 33.00 o 4 10 -14 9.44 -9.09 14.85 o 5 10 -14 40.20 28.74 12.15 o 1 11 -14 55.28 59.76 18.47 o 2 11 -14 97.24 63.62 20.35 o 0 1 -13 2062.51 2054.52 38.89 o 1 1 -13 1163.19 1141.23 18.59 o -1 2 -13 63.25 70.07 5.96 o 0 2 -13 1586.56 1591.90 30.53 o 1 2 -13 176.00 181.59 9.17 o 2 2 -13 937.26 901.26 24.50 o -2 3 -13 176.05 180.47 8.58 o -1 3 -13 30.02 34.28 4.91 o 0 3 -13 2002.49 1983.11 43.65 o 1 3 -13 378.26 374.01 27.37 o 2 3 -13 1161.62 1204.25 31.45 o 3 3 -13 1021.99 965.73 24.31 o -3 4 -13 1251.78 1301.37 30.28 o -2 4 -13 493.95 456.75 13.73 o -1 4 -13 993.98 998.51 23.93 o 0 4 -13 2245.14 2115.23 44.60 o 1 4 -13 244.76 243.41 12.75 o 2 4 -13 368.18 343.76 14.04 o 3 4 -13 2399.12 2466.92 70.18 o 4 4 -13 204.67 221.42 17.29 o -4 5 -13 378.04 358.02 19.36 o -3 5 -13 393.44 355.24 23.99 o -2 5 -13 443.75 474.15 13.81 o -1 5 -13 464.64 436.18 16.34 o 0 5 -13 361.58 365.57 17.06 o 1 5 -13 1248.80 1310.89 44.19 o 2 5 -13 156.16 139.90 17.09 o 3 5 -13 228.65 215.90 32.50 o 4 5 -13 993.27 1015.57 41.07 o 5 5 -13 163.37 166.88 13.49 o -5 6 -13 538.08 507.20 22.84 o -4 6 -13 1639.14 1662.30 48.02 o -3 6 -13 3130.66 3181.10 103.33 o -2 6 -13 19.18 11.80 4.16 o -1 6 -13 321.99 329.57 39.78 o 0 6 -13 207.20 191.80 16.77 o 1 6 -13 2020.87 1979.14 60.60 o 2 6 -13 260.50 233.75 15.72 o 3 6 -13 106.16 111.12 10.40 o 4 6 -13 144.65 172.83 12.94 o 5 6 -13 417.45 413.01 18.46 o 6 6 -13 347.33 352.26 22.57 o -6 7 -13 989.24 1016.99 46.02 o -5 7 -13 439.50 433.39 32.24 o -4 7 -13 291.69 281.01 14.08 o -3 7 -13 237.50 238.51 20.18 o -2 7 -13 225.71 222.44 11.91 o -1 7 -13 37.09 36.55 8.72 o 0 7 -13 355.54 363.47 20.03 o 1 7 -13 389.54 425.01 25.18 o 2 7 -13 555.98 537.07 27.87 o 3 7 -13 5.13 28.20 10.80 o 4 7 -13 181.19 215.27 19.85 o 5 7 -13 2116.38 2277.56 84.79 o 6 7 -13 1590.93 1621.88 64.88 o 7 7 -13 1487.21 1446.99 89.95 o -6 8 -13 425.21 406.16 50.35 o -5 8 -13 86.46 60.52 12.02 o -4 8 -13 161.49 146.48 15.67 o -3 8 -13 199.85 196.37 12.40 o -2 8 -13 1606.12 1689.60 79.66 o -1 8 -13 1140.15 1228.26 77.14 o 0 8 -13 559.07 581.94 31.28 o 1 8 -13 163.14 145.50 21.83 o 2 8 -13 784.44 723.03 37.38 o 3 8 -13 101.75 92.60 14.40 o 4 8 -13 393.87 355.60 30.02 o 5 8 -13 862.76 895.46 98.69 o 6 8 -13 166.24 183.70 26.86 o 7 8 -13 868.19 791.72 44.82 o -5 9 -13 147.64 136.86 27.17 o -4 9 -13 184.42 169.03 17.06 o -3 9 -13 643.47 697.02 36.91 o -2 9 -13 200.53 221.04 25.76 o -1 9 -13 960.02 928.27 49.18 o 0 9 -13 838.68 771.58 55.26 o 1 9 -13 171.28 126.04 13.36 o 2 9 -13 539.11 493.95 30.69 o 3 9 -13 507.05 514.61 31.85 o 4 9 -13 54.75 41.55 9.74 o 5 9 -13 476.83 502.64 37.13 o 6 9 -13 573.37 696.98 49.19 o 7 9 -13 262.68 313.59 27.15 o -2 10 -13 381.08 338.27 42.51 o -1 10 -13 550.39 529.65 70.81 o 0 10 -13 800.21 831.40 52.78 o 1 10 -13 25.67 25.40 15.06 o 2 10 -13 373.80 396.10 42.32 o 3 10 -13 259.96 257.43 39.83 o 4 10 -13 305.67 339.88 39.82 o 5 10 -13 238.77 230.74 28.86 o 6 10 -13 593.32 534.72 71.06 o 0 11 -13 65.51 60.31 18.66 o 1 11 -13 295.24 290.88 40.04 o 2 11 -13 271.21 232.12 21.87 o 3 11 -13 240.38 256.15 29.47 o 4 11 -13 69.33 88.68 21.00 o 0 0 -12 6201.66 6530.88 220.48 o 0 1 -12 1042.79 1085.90 18.07 o 1 1 -12 288.76 269.99 7.53 o -1 2 -12 5.38 7.59 3.40 o 0 2 -12 681.55 660.49 14.37 o 1 2 -12 940.26 976.18 18.10 o 2 2 -12 463.08 438.73 12.61 o -2 3 -12 902.24 918.96 21.21 o -1 3 -12 531.08 510.70 13.88 o 0 3 -12 1936.52 1886.79 35.09 o 1 3 -12 539.27 542.99 17.86 o 2 3 -12 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