# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' k04prr11' _shelx_refln_list_code 4 _shelx_F_calc_maximum 207.47 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.6712 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0510 _cell_length_b 9.6680 _cell_length_c 14.5830 _cell_angle_alpha 76.319 _cell_angle_beta 88.116 _cell_angle_gamma 64.933 _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 0 198.93 175.32 27.73 o 3 0 0 18298.19 16884.38 275.35 o 4 0 0 3516.45 3385.19 50.46 o 5 0 0 1541.14 1584.72 23.81 o 6 0 0 475.70 512.80 8.75 o 7 0 0 10611.19 11053.62 168.85 o 8 0 0 69.47 81.33 4.39 o 9 0 0 3.23 12.85 2.85 o 10 0 0 5891.55 6273.70 164.43 o 11 0 0 11.34 2.92 10.32 o 12 0 0 85.85 75.20 20.07 o -11 1 0 1713.12 1642.95 78.75 o -10 1 0 967.15 996.75 31.32 o -9 1 0 2082.07 2217.81 56.34 o -8 1 0 1390.57 1384.90 33.38 o -7 1 0 53.47 59.29 4.13 o -6 1 0 8952.21 9198.96 135.76 o -5 1 0 5.99 13.72 1.67 o -4 1 0 5129.72 4983.98 87.81 o -3 1 0 13755.27 12742.59 184.21 o -2 1 0 2522.58 2456.54 34.00 o -1 1 0 8073.00 506.14 2093.97 o 2 1 0 936.97 913.01 83.37 o 3 1 0 1872.21 1961.14 36.91 o 4 1 0 11186.19 10587.93 167.76 o 5 1 0 502.89 550.23 8.77 o 6 1 0 3845.37 4048.74 59.61 o 7 1 0 2278.17 2457.98 37.40 o 8 1 0 60.26 52.97 3.03 o 9 1 0 889.68 919.70 23.56 o 10 1 0 0.41 5.36 8.87 o 11 1 0 197.72 209.07 17.26 o 12 1 0 3.82 10.49 11.96 o -11 2 0 281.48 244.41 19.75 o -10 2 0 1573.34 1546.08 68.01 o -9 2 0 1418.57 1444.82 52.14 o -8 2 0 5.49 11.79 4.90 o -7 2 0 1323.98 1302.61 26.85 o -6 2 0 2378.20 2394.77 58.47 o -5 2 0 85.84 92.92 2.94 o -4 2 0 947.88 863.20 13.11 o -3 2 0 247.00 294.84 6.56 o -2 2 0 2131.30 2210.05 31.62 o -1 2 0 10367.76 10029.91 149.96 o 0 2 0 3360.03 3194.67 83.34 o 1 2 0 2271.41 1937.01 248.36 o 2 2 0 2133.26 2024.83 47.31 o 3 2 0 4096.57 4370.60 71.31 o 4 2 0 2916.80 3070.95 48.18 o 5 2 0 3981.49 4053.78 112.94 o 6 2 0 0.13 22.77 4.30 o 7 2 0 165.02 168.04 10.98 o 8 2 0 600.82 606.35 15.40 o 9 2 0 358.78 373.30 19.13 o 10 2 0 6.55 21.83 7.25 o 11 2 0 56.42 66.62 12.65 o 12 2 0 1733.77 1754.42 101.66 o -10 3 0 276.93 282.25 27.56 o -9 3 0 334.91 328.37 24.47 o -8 3 0 296.06 292.45 12.25 o -7 3 0 12.27 23.84 5.66 o -6 3 0 1668.55 1672.29 38.15 o -5 3 0 315.85 336.29 12.36 o -4 3 0 3105.08 3086.07 47.58 o -3 3 0 1791.11 1848.89 26.14 o -2 3 0 1351.37 1274.09 18.84 o -1 3 0 18033.32 16558.23 290.52 o 0 3 0 966.93 1025.78 17.03 o 1 3 0 3539.87 3242.45 47.28 o 2 3 0 2715.50 2663.33 41.11 o 3 3 0 4523.18 4304.75 72.80 o 4 3 0 12878.97 12797.81 248.55 o 5 3 0 211.46 243.75 5.31 o 6 3 0 8817.30 8952.75 163.34 o 7 3 0 1282.62 1310.86 28.28 o 8 3 0 3165.37 3371.34 65.78 o 9 3 0 3933.80 4204.36 96.77 o 10 3 0 169.60 171.20 11.94 o 11 3 0 2729.68 2798.22 111.81 o 12 3 0 354.50 365.43 44.04 o 13 3 0 522.14 503.30 48.00 o -10 4 0 1.06 12.95 13.63 o -9 4 0 731.26 768.77 38.36 o -8 4 0 1532.96 1532.31 57.53 o -7 4 0 210.30 197.57 12.19 o -6 4 0 1483.12 1466.29 37.51 o -5 4 0 11116.43 11121.46 238.16 o -4 4 0 1304.04 1260.15 22.36 o -3 4 0 1423.97 1460.88 22.91 o -2 4 0 16450.06 15359.17 239.02 o -1 4 0 202.77 227.15 5.25 o 0 4 0 61.96 107.63 4.27 o 1 4 0 10948.85 10276.89 149.54 o 2 4 0 12661.55 11525.35 166.16 o 3 4 0 3702.18 3595.39 52.26 o 4 4 0 1521.97 1473.68 26.34 o 5 4 0 36284.32 32735.34 1154.05 o 6 4 0 2294.50 2343.82 39.07 o 7 4 0 773.15 834.62 18.07 o 8 4 0 9182.18 9549.33 224.59 o 9 4 0 29.17 35.38 4.86 o 10 4 0 246.31 230.42 14.27 o 11 4 0 820.69 811.95 34.23 o 12 4 0 2150.87 2318.21 90.59 o 13 4 0 307.54 288.76 31.15 o -9 5 0 180.13 131.45 28.77 o -8 5 0 3667.30 3766.28 144.54 o -7 5 0 56.44 51.07 17.36 o -6 5 0 1984.33 2006.30 59.77 o -5 5 0 5187.62 5314.00 137.80 o -4 5 0 2984.68 2955.43 65.82 o -3 5 0 47.37 52.65 4.28 o -2 5 0 124.85 130.16 3.98 o -1 5 0 10210.10 9660.28 157.47 o 0 5 0 1652.28 1626.75 23.82 o 1 5 0 481.98 457.00 9.73 o 2 5 0 9789.83 8984.16 138.58 o 3 5 0 353.69 389.67 6.53 o 4 5 0 6720.15 6605.67 96.22 o 5 5 0 2356.09 2346.85 36.75 o 6 5 0 4339.08 4361.64 73.73 o 7 5 0 859.13 879.12 16.49 o 8 5 0 30.76 34.28 3.26 o 9 5 0 2725.07 2867.63 73.53 o 10 5 0 630.01 668.84 24.71 o 11 5 0 548.23 548.25 24.05 o 12 5 0 366.96 388.71 47.97 o 13 5 0 79.81 52.19 18.97 o -8 6 0 37.50 37.19 10.96 o -7 6 0 279.79 243.64 20.48 o -6 6 0 157.32 184.11 14.54 o -5 6 0 1190.23 1256.78 36.71 o -4 6 0 978.58 1006.40 26.63 o -3 6 0 431.15 432.95 12.81 o -2 6 0 2485.56 2586.54 50.29 o -1 6 0 3624.51 3729.97 59.74 o 0 6 0 1304.54 1350.13 20.12 o 1 6 0 364.63 394.16 12.14 o 2 6 0 146.36 131.57 3.84 o 3 6 0 240.62 240.71 5.01 o 4 6 0 1109.31 1054.88 16.67 o 5 6 0 1111.47 1108.90 19.48 o 6 6 0 242.09 247.29 5.99 o 7 6 0 2661.86 2755.88 44.38 o 8 6 0 13.35 23.07 2.58 o 9 6 0 144.35 141.94 6.37 o 10 6 0 3057.76 3375.53 99.06 o 11 6 0 77.72 73.06 9.70 o 12 6 0 64.23 57.06 12.54 o 13 6 0 203.30 154.27 23.73 o -7 7 0 51.18 52.78 11.33 o -6 7 0 1103.51 1038.48 64.38 o -5 7 0 1.68 0.06 9.41 o -4 7 0 290.79 263.29 13.64 o -3 7 0 163.59 185.75 9.38 o -2 7 0 670.38 677.53 16.20 o -1 7 0 1650.75 1629.86 31.51 o 0 7 0 722.45 670.16 12.66 o 1 7 0 3890.33 3917.80 63.77 o 2 7 0 1912.80 1867.29 37.04 o 3 7 0 26.09 40.58 4.88 o 4 7 0 11367.41 11163.15 160.82 o 5 7 0 763.59 749.83 19.98 o 6 7 0 2007.93 2033.71 35.19 o 7 7 0 4145.03 4262.59 91.48 o 8 7 0 2096.35 2114.96 46.87 o 9 7 0 2382.18 2474.06 77.74 o 10 7 0 394.95 433.71 21.64 o 11 7 0 4254.50 4587.85 196.91 o 12 7 0 189.53 179.46 16.10 o 13 7 0 138.66 157.56 23.04 o -6 8 0 104.36 108.39 12.96 o -5 8 0 445.05 402.05 26.15 o -4 8 0 2027.62 2030.94 74.94 o -3 8 0 1292.66 1366.61 32.87 o -2 8 0 475.93 479.74 15.39 o -1 8 0 1126.06 1109.08 28.26 o 0 8 0 5608.14 5705.66 107.45 o 1 8 0 2002.90 2103.57 37.13 o 2 8 0 1751.92 1763.71 44.86 o 3 8 0 10041.70 9845.25 225.07 o 4 8 0 1499.57 1506.62 31.62 o 5 8 0 1326.98 1384.82 23.98 o 6 8 0 4947.69 4831.20 104.92 o 7 8 0 971.15 1024.56 37.94 o 8 8 0 1082.98 1108.35 28.43 o 9 8 0 429.44 422.13 18.71 o 10 8 0 4791.83 5037.74 196.40 o 11 8 0 1551.57 1638.29 67.65 o 12 8 0 277.51 292.86 23.01 o 13 8 0 1246.56 1147.05 107.21 o -5 9 0 180.62 187.85 18.36 o -4 9 0 0.32 9.28 8.93 o -3 9 0 3973.53 4181.15 145.65 o -2 9 0 38.86 48.46 7.86 o -1 9 0 479.30 491.38 14.49 o 0 9 0 6376.61 6605.89 169.69 o 1 9 0 426.55 433.70 12.20 o 2 9 0 311.05 305.39 9.22 o 3 9 0 582.66 620.39 18.83 o 4 9 0 2264.46 2259.70 54.62 o 5 9 0 2090.40 2129.65 49.85 o 6 9 0 1023.09 987.81 34.78 o 7 9 0 2556.14 2599.70 83.11 o 8 9 0 225.40 218.28 10.54 o 9 9 0 635.95 631.34 25.96 o 10 9 0 418.91 405.27 20.77 o 11 9 0 81.69 70.03 15.82 o 12 9 0 274.45 259.67 18.51 o 13 9 0 3.27 -3.70 12.46 o -4 10 0 107.96 94.81 13.55 o -3 10 0 190.64 141.02 15.01 o -2 10 0 0.45 9.31 6.51 o -1 10 0 5.03 -1.38 6.54 o 0 10 0 336.42 351.43 15.11 o 1 10 0 1865.90 1960.72 49.44 o 2 10 0 965.30 972.48 26.24 o 3 10 0 1690.08 1708.02 49.06 o 4 10 0 860.40 906.88 43.17 o 5 10 0 1101.70 1144.33 33.82 o 6 10 0 18.32 14.54 3.86 o 7 10 0 225.10 223.96 10.43 o 8 10 0 384.75 357.37 18.93 o 9 10 0 432.78 400.04 20.80 o 10 10 0 650.48 663.15 37.64 o 11 10 0 1.83 -12.18 12.18 o 12 10 0 766.29 732.30 54.27 o -2 11 0 5.34 -10.23 10.23 o -1 11 0 2353.90 2357.10 115.64 o 0 11 0 30.00 32.17 7.59 o 1 11 0 42.51 40.25 5.94 o 2 11 0 1213.20 1254.74 37.25 o 3 11 0 512.16 523.19 17.82 o 4 11 0 7.16 3.74 14.69 o 5 11 0 770.72 820.91 36.62 o 6 11 0 3623.42 3672.38 158.51 o 7 11 0 10.00 8.65 6.62 o 8 11 0 42.85 34.19 7.90 o 9 11 0 3292.17 3362.68 149.96 o 10 11 0 3.30 -2.19 15.71 o 11 11 0 7.24 12.89 14.08 o 12 11 0 1507.03 1516.38 91.74 o -1 12 0 847.80 833.69 78.56 o 0 12 0 903.54 880.61 50.66 o 1 12 0 764.20 777.18 40.29 o 2 12 0 56.60 61.67 9.40 o 3 12 0 1194.35 1155.42 42.72 o 4 12 0 1122.14 1112.99 43.10 o 5 12 0 1037.56 1140.02 52.71 o 6 12 0 1856.61 1730.31 144.39 o 7 12 0 643.43 643.85 35.61 o 8 12 0 1942.89 1830.90 142.51 o 9 12 0 1106.75 1053.28 64.50 o 10 12 0 269.67 227.39 20.02 o 11 12 0 404.37 402.99 40.95 o 1 13 0 30.37 -4.82 15.49 o 2 13 0 1011.23 1057.14 83.13 o 3 13 0 137.58 112.20 12.45 o 4 13 0 44.69 38.44 6.51 o 5 13 0 1538.38 1580.46 90.50 o 8 13 0 149.04 124.47 22.45 o 9 13 0 312.14 235.67 35.89 o -9 -13 1 593.17 488.65 53.67 o -8 -13 1 215.52 189.46 25.76 o -5 -13 1 119.37 95.10 9.58 o -4 -13 1 310.37 278.18 22.33 o -3 -13 1 699.94 660.69 47.64 o -2 -13 1 111.26 97.13 12.59 o -10 -12 1 84.40 81.12 13.89 o -9 -12 1 2399.76 2377.40 129.69 o -8 -12 1 740.19 686.09 64.16 o -7 -12 1 187.29 171.54 20.67 o -6 -12 1 1135.35 1134.11 60.09 o -5 -12 1 3451.35 3670.02 183.54 o -4 -12 1 309.96 311.92 22.83 o -3 -12 1 107.56 114.51 8.94 o -2 -12 1 3714.84 3937.47 170.64 o -1 -12 1 29.88 21.02 7.92 o 0 -12 1 52.19 53.32 16.18 o -11 -11 1 622.74 603.44 38.43 o -10 -11 1 293.34 295.46 19.89 o -9 -11 1 226.40 259.22 17.59 o -8 -11 1 3357.57 3468.86 146.68 o -7 -11 1 18.38 16.61 9.18 o -6 -11 1 1568.35 1590.69 70.10 o -5 -11 1 2703.92 2839.71 115.69 o -4 -11 1 533.60 575.25 24.35 o -3 -11 1 408.30 422.88 15.46 o -2 -11 1 158.93 166.32 8.60 o -1 -11 1 713.79 683.38 31.60 o 0 -11 1 0.07 1.74 7.21 o 1 -11 1 392.26 354.13 25.50 o 2 -11 1 595.21 507.96 38.12 o -12 -10 1 255.51 184.34 25.33 o -11 -10 1 500.20 522.02 33.04 o -10 -10 1 318.10 314.74 18.89 o -9 -10 1 550.23 584.33 30.34 o -8 -10 1 651.37 627.05 27.84 o -7 -10 1 478.67 431.70 18.17 o -6 -10 1 379.76 355.11 12.06 o -5 -10 1 23.03 27.18 5.24 o -4 -10 1 241.32 240.69 16.50 o -3 -10 1 113.07 144.13 25.48 o -2 -10 1 71.44 77.66 6.06 o -1 -10 1 325.86 328.79 11.75 o 0 -10 1 1603.80 1609.69 52.04 o 1 -10 1 0.16 -1.99 5.59 o 2 -10 1 16.74 7.59 8.99 o 3 -10 1 510.22 525.85 47.89 o 4 -10 1 42.84 38.80 17.17 o -12 -9 1 3.59 19.67 9.88 o -11 -9 1 838.99 847.97 41.23 o -10 -9 1 263.48 236.37 15.75 o -9 -9 1 432.32 394.59 20.94 o -8 -9 1 564.91 578.82 20.85 o -7 -9 1 89.62 83.47 6.33 o -6 -9 1 1586.26 1602.14 38.15 o -5 -9 1 401.12 416.91 11.45 o -4 -9 1 1051.03 1064.18 39.92 o -3 -9 1 965.14 976.84 31.70 o -2 -9 1 246.33 272.29 9.64 o -1 -9 1 3555.66 3735.03 78.69 o 0 -9 1 1082.27 1129.63 32.02 o 1 -9 1 920.48 948.22 26.27 o 2 -9 1 1736.83 1772.21 61.33 o 3 -9 1 23.29 46.49 10.69 o 4 -9 1 1143.31 1150.25 58.91 o 5 -9 1 140.41 115.36 17.30 o -13 -8 1 34.14 27.69 22.62 o -12 -8 1 52.80 52.28 16.38 o -11 -8 1 2144.12 2205.05 92.30 o -10 -8 1 2158.70 2219.25 91.77 o -9 -8 1 1584.56 1598.79 56.27 o -8 -8 1 955.18 964.65 30.40 o -7 -8 1 6163.14 6355.78 142.21 o -6 -8 1 517.50 516.08 16.08 o -5 -8 1 30.35 41.21 7.66 o -4 -8 1 10470.81 10416.96 208.19 o -3 -8 1 135.07 130.80 5.81 o -2 -8 1 105.53 115.95 11.79 o -1 -8 1 6345.76 6508.06 126.06 o 0 -8 1 4727.14 4870.69 108.83 o 1 -8 1 1184.87 1221.01 30.09 o 2 -8 1 847.23 841.24 26.25 o 3 -8 1 3355.57 3532.32 107.83 o 4 -8 1 773.91 769.64 35.17 o 5 -8 1 11.79 18.96 11.14 o 6 -8 1 1721.04 1725.89 125.14 o -13 -7 1 1054.93 987.88 87.32 o -12 -7 1 21.10 18.87 8.52 o -11 -7 1 322.83 370.31 20.16 o -10 -7 1 7817.11 8319.92 287.52 o -9 -7 1 104.12 102.26 6.83 o -8 -7 1 1112.61 1143.90 25.37 o -7 -7 1 5203.49 5195.45 115.35 o -6 -7 1 2594.85 2649.37 51.61 o -5 -7 1 66.74 72.57 5.68 o -4 -7 1 1.00 9.81 2.31 o -3 -7 1 5968.10 5796.39 92.60 o -2 -7 1 1.13 9.45 5.31 o -1 -7 1 1959.64 1916.43 34.89 o 0 -7 1 10731.75 10643.54 189.07 o 1 -7 1 79.69 90.57 8.42 o 2 -7 1 298.49 321.28 8.90 o 3 -7 1 1369.61 1412.61 39.63 o 4 -7 1 69.53 71.09 6.43 o 5 -7 1 197.23 165.65 31.57 o 6 -7 1 87.25 78.00 10.49 o 7 -7 1 478.69 403.09 31.53 o -13 -6 1 368.50 371.26 37.27 o -12 -6 1 112.86 123.53 11.71 o -11 -6 1 970.45 983.54 61.68 o -10 -6 1 7.12 12.51 7.18 o -9 -6 1 1106.87 1130.35 35.24 o -8 -6 1 37.28 39.66 2.36 o -7 -6 1 206.63 224.10 7.72 o -6 -6 1 2175.73 2128.36 38.48 o -5 -6 1 3955.46 3759.34 57.59 o -4 -6 1 3017.83 2939.91 42.97 o -3 -6 1 1910.28 1935.51 29.06 o -2 -6 1 1747.37 1762.87 29.59 o -1 -6 1 20.51 22.62 5.64 o 0 -6 1 14.39 25.72 2.12 o 1 -6 1 46.52 48.32 2.68 o 2 -6 1 922.74 903.63 23.57 o 3 -6 1 111.93 130.52 9.81 o 4 -6 1 0.09 -1.72 4.02 o 5 -6 1 3578.02 3803.96 112.19 o 6 -6 1 20.85 20.50 7.52 o 7 -6 1 0.03 9.01 15.28 o 8 -6 1 885.36 807.74 48.61 o -13 -5 1 71.14 49.78 17.27 o -12 -5 1 91.09 123.24 35.47 o -11 -5 1 774.65 823.14 32.01 o -10 -5 1 628.39 671.93 25.05 o -9 -5 1 212.06 232.76 14.85 o -8 -5 1 2679.16 2800.56 68.05 o -7 -5 1 740.96 769.39 15.05 o -6 -5 1 3591.34 3646.51 68.18 o -5 -5 1 3464.10 3457.86 56.26 o -4 -5 1 5452.67 5097.38 72.13 o -3 -5 1 3921.75 3842.47 53.98 o -2 -5 1 964.97 922.80 14.10 o -1 -5 1 16054.42 14643.33 246.13 o 0 -5 1 397.91 444.38 7.66 o 1 -5 1 968.15 936.24 15.22 o 2 -5 1 6460.04 6322.62 110.49 o 3 -5 1 394.65 404.37 9.20 o 4 -5 1 2363.71 2419.06 66.38 o 5 -5 1 3802.55 3942.48 103.95 o 6 -5 1 3799.78 3938.47 98.29 o 7 -5 1 595.65 571.10 25.22 o 8 -5 1 192.37 186.58 12.61 o 9 -5 1 1473.92 1401.99 139.77 o -13 -4 1 513.65 532.84 40.27 o -12 -4 1 1372.16 1394.33 70.40 o -11 -4 1 516.32 526.31 24.68 o -10 -4 1 416.49 440.08 21.89 o -9 -4 1 4492.47 4753.76 110.40 o -8 -4 1 676.54 773.75 20.90 o -7 -4 1 1364.59 1328.81 24.29 o -6 -4 1 13734.19 13996.92 264.66 o -5 -4 1 3750.45 3646.40 60.95 o -4 -4 1 8904.51 8651.74 138.01 o -3 -4 1 8526.13 7952.80 124.47 o -2 -4 1 17619.97 15931.19 237.33 o -1 -4 1 11046.31 10181.09 160.40 o 0 -4 1 1969.51 1780.56 28.83 o 1 -4 1 19544.46 18124.59 316.43 o 2 -4 1 969.37 973.72 16.68 o 3 -4 1 1784.57 1828.30 30.85 o 4 -4 1 7227.67 7301.48 162.58 o 5 -4 1 1863.46 1931.25 42.58 o 6 -4 1 2876.34 2890.10 86.48 o 7 -4 1 271.71 268.03 15.96 o 8 -4 1 1556.65 1542.46 58.85 o 9 -4 1 1035.34 1180.13 90.39 o -13 -3 1 1.09 1.69 22.29 o -12 -3 1 4210.19 4380.63 213.10 o -11 -3 1 362.77 373.83 41.46 o -10 -3 1 34.94 34.63 13.01 o -9 -3 1 1481.00 1552.39 34.38 o -8 -3 1 2562.32 2652.65 55.89 o -7 -3 1 26.72 33.62 3.09 o -6 -3 1 19.65 14.96 2.82 o -5 -3 1 28050.34 26478.88 723.19 o -4 -3 1 756.41 805.77 17.06 o -3 -3 1 49.58 75.13 2.25 o -2 -3 1 4367.57 3966.39 65.32 o -1 -3 1 3681.43 3568.09 54.11 o 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