# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_96srv125 _shelx_title ' 96srv125 in I-42d' _shelx_refln_list_code 4 _shelx_F_calc_maximum 301.47 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7998 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' _cell_length_a 9.5630 _cell_length_b 9.5630 _cell_length_c 23.3470 _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 2 0 43744.30 43898.95 336.28 o 2 2 0 1149.32 1153.07 10.37 o 1 3 0 77612.20 77756.73 620.55 o 0 4 0 5315.40 5549.77 53.18 o 2 4 0 20100.27 18908.62 82.36 o 4 4 0 457.58 407.99 11.54 o 1 5 0 11899.52 11679.03 108.64 o 3 5 0 83.45 110.46 8.23 o 0 6 0 28.07 48.17 3.46 o 2 6 0 30399.07 30151.87 475.42 o 4 6 0 3820.42 3882.50 44.24 o 6 6 0 1414.26 1227.47 21.54 o 1 7 0 149.12 155.90 4.57 o 3 7 0 415.07 414.36 6.78 o 5 7 0 1461.97 1425.07 29.35 o 0 8 0 18.71 35.94 4.21 o 2 8 0 8449.43 8572.23 160.09 o 4 8 0 4096.37 4452.00 85.33 o 6 8 0 360.89 344.38 18.94 o 1 9 0 1927.27 1760.09 25.97 o 3 9 0 175.49 189.36 9.40 o 5 9 0 303.13 262.94 23.33 o 7 9 0 9.26 -2.99 8.87 o 0 10 0 1024.44 1123.82 17.95 o 2 10 0 865.50 853.64 30.08 o 4 10 0 3157.05 3155.34 110.54 o 1 11 0 535.69 490.72 19.18 o 3 11 0 17.53 31.31 14.48 o 0 1 1 1191.82 1470.13 11.25 o -1 2 1 3810.51 3500.30 47.99 o 1 2 1 3790.44 3525.40 48.42 o -2 3 1 7430.29 7381.13 89.77 o 0 3 1 3949.33 3952.58 22.40 o 2 3 1 7396.12 7314.76 84.99 o -3 4 1 3169.99 3387.34 38.27 o -1 4 1 14751.71 15056.03 159.68 o 1 4 1 14690.50 14924.86 188.07 o 3 4 1 3163.38 3456.07 29.93 o -4 5 1 6367.04 6027.06 53.05 o -2 5 1 928.20 962.27 17.98 o 0 5 1 8689.32 9431.14 99.88 o 2 5 1 1010.53 1040.60 11.88 o 4 5 1 6413.55 6137.42 97.03 o -5 6 1 4576.63 4553.91 97.12 o -3 6 1 3777.86 3730.88 64.71 o -1 6 1 4307.21 4206.74 44.10 o 1 6 1 4283.19 4086.79 38.57 o 3 6 1 3758.10 3684.40 38.11 o 5 6 1 4645.02 4508.82 95.42 o -6 7 1 449.97 468.33 18.06 o -4 7 1 3509.23 3394.60 66.06 o -2 7 1 3984.52 3967.18 33.72 o 0 7 1 7010.91 6700.91 75.47 o 2 7 1 3991.91 3874.10 67.01 o 4 7 1 3489.07 3421.05 75.89 o 6 7 1 431.45 437.50 12.11 o -7 8 1 852.78 772.90 17.79 o -5 8 1 1451.26 1458.47 60.99 o -3 8 1 1238.76 1212.29 16.71 o -1 8 1 2499.16 2433.49 23.49 o 1 8 1 2471.21 2487.07 40.70 o 3 8 1 1223.52 1216.14 17.26 o 5 8 1 1468.54 1437.66 45.65 o 7 8 1 870.32 838.82 15.80 o -6 9 1 1649.15 1520.60 58.92 o -4 9 1 41.28 70.92 13.12 o -2 9 1 1569.11 1569.47 29.21 o 0 9 1 6.62 20.61 6.11 o 2 9 1 1572.85 1601.96 21.05 o 4 9 1 42.13 52.58 8.91 o 6 9 1 1643.26 1640.86 36.68 o -5 10 1 395.09 393.26 19.82 o -3 10 1 1538.00 1449.10 77.12 o -1 10 1 497.10 498.23 15.75 o 1 10 1 503.95 510.16 18.52 o 3 10 1 1529.67 1532.91 42.54 o 5 10 1 400.56 333.12 19.59 o -2 11 1 913.05 963.34 23.71 o 0 11 1 1657.45 1678.65 33.12 o 2 11 1 913.23 1021.52 27.33 o 1 1 2 90884.43 89941.40 638.35 o 0 2 2 34.08 89.37 15.15 o -3 3 2 6024.89 5576.12 50.63 o -1 3 2 1739.40 1643.09 18.89 o 1 3 2 1648.92 1538.49 16.16 o 3 3 2 6116.77 5735.46 117.15 o -2 4 2 23929.12 23532.63 263.87 o 0 4 2 1970.70 2157.81 12.17 o 2 4 2 24204.65 23771.54 285.12 o -5 5 2 875.31 851.94 17.26 o -3 5 2 17548.42 17062.81 209.03 o -1 5 2 15250.21 15131.52 128.49 o 1 5 2 15424.84 15188.40 138.24 o 3 5 2 17731.86 17393.16 147.67 o 5 5 2 1040.70 1000.98 22.61 o -4 6 2 573.52 581.63 9.55 o -2 6 2 683.29 641.07 6.73 o 0 6 2 6244.09 6095.80 60.86 o 2 6 2 639.36 597.32 10.21 o 4 6 2 569.02 584.37 7.07 o -7 7 2 2703.52 2608.26 66.83 o -5 7 2 3987.79 3918.42 65.85 o -3 7 2 16949.28 16842.38 273.84 o -1 7 2 1481.03 1504.68 23.89 o 1 7 2 1464.15 1466.47 22.86 o 3 7 2 16785.48 16869.67 220.27 o 5 7 2 3832.07 3879.83 56.71 o 7 7 2 2604.15 2405.41 165.19 o -6 8 2 2571.22 2500.94 114.49 o -4 8 2 556.10 587.72 11.21 o -2 8 2 285.12 267.78 4.97 o 0 8 2 0.42 3.68 3.17 o 2 8 2 284.49 276.40 7.41 o 4 8 2 562.37 620.76 12.95 o 6 8 2 2562.35 2508.49 89.23 o -7 9 2 286.57 208.33 10.23 o -5 9 2 848.06 848.49 37.07 o -3 9 2 2517.69 2557.38 51.18 o -1 9 2 2651.84 2662.93 68.00 o 1 9 2 2725.06 2773.94 77.86 o 3 9 2 2548.37 2589.06 94.28 o 5 9 2 836.05 880.33 22.57 o 7 9 2 326.42 223.32 14.75 o -4 10 2 64.48 62.39 4.51 o -2 10 2 1153.62 1052.53 14.31 o 0 10 2 103.55 112.61 12.67 o 2 10 2 1146.21 1125.10 40.72 o 4 10 2 66.07 86.83 19.37 o -3 11 2 1284.94 1221.03 193.65 o -1 11 2 562.37 521.75 18.46 o 1 11 2 614.98 617.13 20.18 o 0 1 3 408.92 491.65 7.41 o -1 2 3 2459.96 2624.03 23.72 o 1 2 3 2382.49 2607.02 17.07 o -2 3 3 4671.06 4400.28 40.72 o 0 3 3 4231.50 3857.75 22.77 o 2 3 3 4625.10 4448.21 38.17 o -3 4 3 394.58 395.46 7.06 o -1 4 3 378.67 389.52 3.74 o 1 4 3 382.97 400.80 3.41 o 3 4 3 390.44 405.73 7.30 o -4 5 3 1533.73 1503.00 23.33 o -2 5 3 2796.27 2758.93 17.18 o 0 5 3 241.06 285.68 5.01 o 2 5 3 2715.79 2727.34 26.70 o 4 5 3 1558.18 1597.59 21.12 o -5 6 3 148.19 151.47 6.33 o -3 6 3 978.56 955.19 12.14 o -1 6 3 373.73 407.05 7.85 o 1 6 3 348.90 373.27 7.89 o 3 6 3 995.50 966.51 17.02 o 5 6 3 154.22 145.44 4.40 o -6 7 3 1816.45 1780.86 47.80 o -4 7 3 2294.23 2323.07 22.00 o -2 7 3 1612.44 1629.85 21.01 o 0 7 3 1960.88 1890.29 19.11 o 2 7 3 1579.03 1588.87 28.56 o 4 7 3 2323.15 2310.75 62.09 o 6 7 3 1802.85 1847.38 45.76 o -7 8 3 320.47 300.91 27.27 o -5 8 3 1162.28 1145.43 41.74 o -3 8 3 2543.72 2529.98 31.28 o -1 8 3 3558.86 3585.77 46.81 o 1 8 3 3582.19 3588.86 21.66 o 3 8 3 2556.28 2564.85 28.31 o 5 8 3 1168.88 1193.67 27.10 o 7 8 3 340.58 330.44 16.78 o -6 9 3 1115.08 1031.77 68.07 o -4 9 3 372.06 413.55 14.15 o -2 9 3 1616.17 1703.45 35.53 o 0 9 3 3274.30 3399.61 38.36 o 2 9 3 1606.85 1741.47 53.62 o 4 9 3 381.07 380.56 19.71 o 6 9 3 1117.58 1074.24 22.73 o -5 10 3 1079.50 1118.75 114.87 o -3 10 3 2457.87 2451.23 66.75 o -1 10 3 384.55 379.48 16.83 o 1 10 3 390.52 387.70 13.77 o 3 10 3 2455.12 2362.28 77.25 o 5 10 3 1083.52 1075.67 96.05 o -4 11 3 528.38 494.80 82.39 o -2 11 3 141.02 114.82 29.09 o 0 11 3 1593.92 1596.48 85.42 o 2 11 3 144.15 101.72 7.82 o 0 0 4 53924.37 56822.21 1150.29 o -2 2 4 13779.36 12982.26 118.44 o 0 2 4 491.23 558.13 5.30 o 2 2 4 12944.99 12269.90 107.67 o -1 3 4 21861.10 22308.74 248.93 o 1 3 4 21846.84 22355.98 289.77 o -4 4 4 19383.88 19081.55 348.05 o -2 4 4 29890.69 28786.76 268.79 o 0 4 4 14976.25 15003.41 113.47 o 2 4 4 30321.37 28897.93 459.05 o 4 4 4 20131.99 20011.89 399.18 o -3 5 4 2946.99 2847.22 40.10 o -1 5 4 7446.09 7421.94 86.17 o 1 5 4 7493.80 7460.07 75.80 o 3 5 4 2915.66 2881.71 35.77 o -6 6 4 8514.05 8070.42 1128.79 o -4 6 4 3479.43 3541.62 60.96 o -2 6 4 16290.41 15898.80 208.66 o 0 6 4 542.51 537.13 5.58 o 2 6 4 16006.71 15975.92 165.24 o 4 6 4 3365.84 3519.13 77.16 o 6 6 4 8237.20 8331.15 337.23 o -5 7 4 1166.42 1151.87 21.06 o -3 7 4 2326.10 2367.99 44.79 o -1 7 4 697.02 669.26 9.21 o 1 7 4 751.79 761.92 16.44 o 3 7 4 2299.17 2391.56 34.41 o 5 7 4 1159.53 1204.71 24.56 o -8 8 4 1404.25 1331.69 19.96 o -6 8 4 2494.26 2500.65 73.77 o -4 8 4 2817.11 2958.88 49.99 o -2 8 4 4019.40 4095.48 55.44 o 0 8 4 2691.44 2761.38 45.50 o 2 8 4 4109.18 4096.44 78.24 o 4 8 4 2736.02 2891.18 52.73 o 6 8 4 2455.47 2519.76 74.11 o 8 8 4 1388.00 1287.47 27.87 o -7 9 4 261.26 220.97 14.39 o -5 9 4 335.85 330.99 17.88 o -3 9 4 1522.94 1528.33 32.16 o -1 9 4 570.68 554.15 13.82 o 1 9 4 581.06 609.22 15.70 o 3 9 4 1535.78 1538.25 48.90 o 5 9 4 325.81 350.80 8.79 o 7 9 4 258.52 260.98 15.88 o -4 10 4 1749.85 1758.22 52.90 o -2 10 4 1163.08 1100.84 25.66 o 0 10 4 4336.73 4291.04 33.68 o 2 10 4 1273.81 1258.21 19.69 o 4 10 4 1725.27 1667.67 55.76 o 6 10 4 910.61 843.35 23.53 o -3 11 4 57.13 56.56 11.67 o -1 11 4 34.15 15.58 10.83 o 1 11 4 35.40 47.99 11.15 o 0 1 5 1036.66 1225.67 15.05 o -1 2 5 37158.58 38393.25 228.27 o 1 2 5 37383.38 38992.30 452.30 o -2 3 5 4569.73 4332.86 45.96 o 0 3 5 11955.26 11778.24 139.40 o 2 3 5 4569.62 4462.30 41.81 o -3 4 5 9152.59 8713.10 88.04 o -1 4 5 3176.53 3096.15 31.95 o 1 4 5 3338.43 3262.37 28.84 o 3 4 5 9044.65 8760.04 121.29 o -4 5 5 386.06 373.32 9.93 o -2 5 5 9915.25 9540.27 87.60 o 0 5 5 5197.74 5067.64 73.68 o 2 5 5 9865.52 9554.96 74.91 o 4 5 5 395.81 381.13 4.97 o -5 6 5 3227.04 3252.25 52.29 o -3 6 5 2091.54 2042.09 15.31 o -1 6 5 727.87 715.71 9.81 o 1 6 5 696.59 684.68 11.09 o 3 6 5 2089.38 2047.16 22.34 o 5 6 5 3198.55 3258.70 43.36 o -6 7 5 2054.46 2038.06 63.30 o -4 7 5 2038.45 2027.76 41.65 o -2 7 5 1397.84 1394.11 21.77 o 0 7 5 535.36 470.10 5.31 o 2 7 5 1397.75 1411.11 26.73 o 4 7 5 2065.30 2061.33 56.86 o 6 7 5 2040.45 2024.12 48.31 o -7 8 5 305.40 260.77 10.49 o -5 8 5 103.80 114.48 9.77 o -3 8 5 2023.47 1925.28 54.32 o -1 8 5 2388.45 2378.99 49.20 o 1 8 5 2403.44 2460.63 67.00 o 3 8 5 2023.86 2014.34 41.65 o 5 8 5 99.83 112.97 10.14 o 7 8 5 315.76 293.91 24.11 o -6 9 5 88.49 60.34 9.19 o -4 9 5 599.95 615.52 17.99 o -2 9 5 197.18 205.72 7.29 o 0 9 5 633.69 670.79 21.74 o 2 9 5 198.79 199.88 12.75 o 4 9 5 602.78 608.01 29.73 o 6 9 5 91.64 79.42 17.65 o -5 10 5 649.83 637.91 81.37 o -3 10 5 103.98 98.99 9.46 o -1 10 5 414.41 388.05 17.80 o 1 10 5 404.78 402.13 21.54 o 3 10 5 106.54 76.67 9.65 o 5 10 5 643.36 664.12 17.06 o -4 11 5 837.93 852.76 89.72 o -2 11 5 242.90 214.09 13.03 o 0 11 5 235.94 214.29 26.96 o 2 11 5 241.87 223.75 14.86 o 4 11 5 842.33 726.80 23.35 o -1 1 6 15096.31 15547.45 153.38 o 1 1 6 14348.42 14909.17 151.28 o 0 2 6 22182.61 23203.22 265.04 o -3 3 6 29386.13 29217.99 190.25 o -1 3 6 20161.50 19620.40 223.35 o 1 3 6 19858.23 19546.50 161.77 o 3 3 6 29836.91 29122.46 543.61 o -2 4 6 2133.58 1885.83 19.23 o 0 4 6 30.29 67.23 10.91 o 2 4 6 2118.97 1932.94 19.38 o -5 5 6 1377.40 1373.60 16.74 o -3 5 6 8970.75 9233.12 104.96 o -1 5 6 22102.39 21619.40 217.97 o 1 5 6 22007.94 21459.15 321.45 o 3 5 6 9113.51 9118.09 165.14 o 5 5 6 1613.44 1624.64 18.51 o -4 6 6 1031.55 1020.49 25.73 o -2 6 6 9741.04 9424.61 93.29 o 0 6 6 3903.92 3631.43 47.49 o 2 6 6 9769.25 10038.25 134.78 o 4 6 6 1043.02 1003.86 20.78 o -7 7 6 11141.56 12602.42 142.89 o -5 7 6 5332.66 5495.17 75.33 o -3 7 6 2390.94 2436.71 38.27 o -1 7 6 216.70 230.32 5.99 o 1 7 6 214.65 243.12 5.85 o 3 7 6 2196.76 2247.41 54.11 o 5 7 6 5272.23 5504.62 170.47 o 7 7 6 11072.22 12164.50 406.09 o -6 8 6 580.73 631.61 16.76 o -4 8 6 4120.38 4097.51 80.15 o -2 8 6 2509.91 2421.03 42.25 o 0 8 6 42.53 42.77 3.22 o 2 8 6 2495.22 2410.37 37.41 o 4 8 6 4120.21 4238.88 85.36 o 6 8 6 566.86 614.67 13.77 o -5 9 6 237.65 252.69 13.86 o -3 9 6 670.18 663.88 10.64 o -1 9 6 12194.50 12277.01 179.56 o 1 9 6 12311.66 12886.30 221.41 o 3 9 6 629.13 597.66 28.13 o 5 9 6 219.39 251.04 21.41 o 7 9 6 224.81 198.09 10.50 o -6 10 6 345.62 454.43 24.07 o -4 10 6 737.84 740.49 42.47 o -2 10 6 489.02 464.19 11.54 o 0 10 6 87.13 92.17 9.00 o 2 10 6 489.99 450.73 7.82 o 4 10 6 736.76 720.65 45.83 o 6 10 6 345.15 347.83 16.65 o -3 11 6 561.21 541.76 14.78 o -1 11 6 755.08 689.97 68.53 o 1 11 6 819.59 755.41 25.56 o 3 11 6 602.85 556.05 19.64 o 0 1 7 17256.90 17583.33 164.05 o -1 2 7 25409.29 25278.33 175.79 o 1 2 7 25610.41 26145.61 190.35 o -2 3 7 2452.62 2544.34 33.78 o 0 3 7 9198.72 9184.08 53.89 o 2 3 7 2476.54 2545.16 18.25 o -3 4 7 4008.23 3955.30 41.93 o -1 4 7 5644.48 5598.01 47.33 o 1 4 7 5751.45 5745.37 64.39 o 3 4 7 4010.41 3951.33 28.31 o -4 5 7 3170.60 3194.83 57.25 o -2 5 7 104.02 96.37 4.33 o 0 5 7 10775.52 10264.84 107.34 o 2 5 7 101.01 99.15 4.39 o 4 5 7 3153.07 3174.78 33.67 o -5 6 7 917.57 904.56 21.89 o -3 6 7 1343.10 1363.28 11.27 o -1 6 7 6119.17 6001.34 76.16 o 1 6 7 6156.09 6005.09 37.15 o 3 6 7 1355.96 1393.05 18.00 o 5 6 7 913.44 925.93 20.93 o -6 7 7 2697.83 2858.74 170.52 o -4 7 7 1559.01 1555.58 25.86 o -2 7 7 356.15 345.91 5.18 o 0 7 7 2630.23 2454.97 50.08 o 2 7 7 358.35 365.39 8.38 o 4 7 7 1560.00 1546.08 18.97 o 6 7 7 2647.04 2822.47 60.33 o -7 8 7 385.66 407.91 62.70 o -5 8 7 55.90 60.91 7.53 o -3 8 7 596.58 587.40 15.83 o -1 8 7 561.16 564.41 13.82 o 1 8 7 515.10 518.99 15.71 o 3 8 7 587.19 606.84 15.38 o 5 8 7 56.12 65.33 17.41 o 7 8 7 391.99 378.99 18.41 o -6 9 7 142.65 130.94 9.58 o -4 9 7 1330.66 1300.40 40.51 o -2 9 7 25.04 44.36 5.39 o 0 9 7 4731.62 4773.75 77.74 o 2 9 7 25.31 41.24 5.64 o 4 9 7 1337.39 1346.80 42.81 o 6 9 7 137.37 150.25 17.89 o -5 10 7 466.52 488.59 29.41 o -3 10 7 686.83 603.30 24.00 o -1 10 7 235.85 238.14 9.27 o 1 10 7 228.03 222.45 16.83 o 3 10 7 697.85 645.45 14.12 o 5 10 7 467.73 422.58 17.65 o -2 11 7 238.71 222.51 18.05 o 0 11 7 244.65 239.79 14.93 o 2 11 7 228.08 191.48 10.09 o 0 0 8 1381.97 1623.89 9.85 o -2 2 8 34123.31 32969.28 359.81 o 0 2 8 7694.30 7807.45 87.04 o 2 2 8 33583.49 32834.28 365.24 o -1 3 8 2319.37 2505.99 30.89 o 1 3 8 2251.89 2466.21 28.43 o -4 4 8 3674.15 3795.35 22.09 o -2 4 8 30650.62 29972.48 182.38 o 0 4 8 25116.59 25337.44 180.69 o 2 4 8 30450.34 30656.06 167.96 o 4 4 8 3924.65 4200.37 82.99 o -3 5 8 8902.51 8657.23 130.94 o -1 5 8 9071.10 8743.72 48.62 o 1 5 8 9167.10 8663.78 85.22 o 3 5 8 8913.43 8928.85 103.24 o -6 6 8 13113.67 14205.94 810.82 o -4 6 8 667.48 652.80 18.76 o -2 6 8 2414.81 2405.24 49.81 o 0 6 8 343.47 345.67 6.95 o 2 6 8 2242.51 2391.91 30.97 o 4 6 8 623.69 640.50 15.91 o 6 6 8 13399.48 13917.98 167.11 o -5 7 8 1294.37 1251.99 25.22 o -3 7 8 2050.44 2057.66 40.13 o -1 7 8 687.03 676.21 17.83 o 1 7 8 654.69 637.45 12.81 o 3 7 8 2061.83 2174.01 63.03 o 5 7 8 1286.90 1289.66 22.04 o -6 8 8 3050.64 3024.66 88.88 o -4 8 8 438.20 446.47 12.96 o -2 8 8 2387.88 2503.59 31.77 o 0 8 8 11740.11 12364.28 241.82 o 2 8 8 2496.45 2624.48 72.40 o 4 8 8 416.09 422.23 16.55 o 6 8 8 3089.50 3216.12 68.14 o 8 8 8 775.60 641.11 20.99 o -7 9 8 70.15 43.52 14.57 o -5 9 8 646.05 617.75 26.60 o -3 9 8 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