# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' b25 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 389.31 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8333 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 7.0898 _cell_length_b 8.0306 _cell_length_c 23.3960 _cell_angle_alpha 90.000 _cell_angle_beta 92.060 _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 2 0 0 24.85 66.62 5.86 o 4 0 0 30648.31 31863.55 467.74 o 6 0 0 5264.80 5432.55 131.54 o 8 0 0 1169.85 1356.07 80.57 o 1 1 0 5051.15 5369.34 68.15 o 3 1 0 1320.50 1438.76 24.53 o 5 1 0 79.47 93.84 15.81 o 7 1 0 286.68 305.50 27.10 o 0 2 0 12781.98 12920.76 115.72 o 2 2 0 9886.99 9327.89 110.40 o 4 2 0 8725.35 8995.96 77.81 o 6 2 0 5760.58 5824.60 97.32 o 8 2 0 231.41 275.58 27.75 o 1 3 0 17063.55 16921.19 346.59 o 3 3 0 16793.02 17260.14 186.77 o 5 3 0 8227.27 8083.69 230.24 o 7 3 0 1401.77 1468.15 144.69 o 0 4 0 13652.21 14392.07 154.88 o 2 4 0 887.16 781.58 13.26 o 4 4 0 2246.30 2291.41 42.02 o 6 4 0 1.51 -3.04 9.42 o 1 5 0 16441.02 16072.67 337.67 o 3 5 0 8657.89 8383.48 396.78 o 5 5 0 1799.02 1766.64 41.34 o 7 5 0 1750.86 1783.60 89.32 o 0 6 0 1513.34 1458.71 36.42 o 2 6 0 1816.72 1819.51 135.25 o 4 6 0 625.38 623.79 24.91 o 6 6 0 20.87 30.58 11.80 o 1 7 0 3626.06 3726.81 60.76 o 3 7 0 3093.10 3105.44 358.11 o 5 7 0 2345.55 2518.17 134.38 o 0 8 0 1493.24 1554.53 66.92 o 2 8 0 1543.86 1418.65 47.44 o 4 8 0 2420.63 2079.33 89.99 o 1 9 0 419.50 435.46 41.25 o 3 9 0 255.74 271.60 24.82 o -7 1 1 936.70 1058.57 50.05 o -5 1 1 7462.49 7654.52 98.47 o -3 1 1 10919.35 10837.13 188.40 o -1 1 1 12081.63 12150.91 114.24 o 1 1 1 69843.08 67854.56 7243.23 o 3 1 1 18431.28 19051.07 216.21 o 5 1 1 6196.43 6641.22 122.72 o 7 1 1 6517.81 6715.07 117.34 o -8 2 1 402.03 428.76 37.33 o -6 2 1 328.38 342.18 25.74 o -4 2 1 3731.73 3534.19 46.20 o -2 2 1 219.90 152.19 8.33 o 0 2 1 37229.82 37094.53 660.58 o 2 2 1 873.39 877.43 101.55 o 4 2 1 5769.89 5887.38 61.86 o 6 2 1 2908.26 3025.07 80.14 o 8 2 1 170.06 182.37 24.26 o -7 3 1 1078.37 1040.78 122.57 o -5 3 1 976.73 927.37 28.34 o -3 3 1 5453.75 5313.13 71.03 o -1 3 1 3692.37 3694.47 74.42 o 1 3 1 10580.72 11053.68 87.79 o 3 3 1 1859.26 1605.81 54.42 o 5 3 1 4545.11 4583.68 73.22 o 7 3 1 477.26 487.64 41.46 o -6 4 1 1256.47 1210.18 35.73 o -4 4 1 8439.13 8258.60 136.34 o -2 4 1 9067.21 8790.41 119.00 o 0 4 1 15346.82 15183.08 125.69 o 2 4 1 15557.94 15493.53 94.33 o 4 4 1 8651.72 8291.47 80.61 o 6 4 1 4765.74 4842.47 72.07 o -7 5 1 60.74 78.77 14.68 o -5 5 1 336.45 355.33 20.05 o -3 5 1 71.56 59.75 11.42 o -1 5 1 1832.35 1667.31 27.63 o 1 5 1 169.84 172.45 20.16 o 3 5 1 2.04 14.37 11.07 o 5 5 1 1.84 12.46 9.38 o 7 5 1 37.56 52.34 13.37 o -6 6 1 246.99 233.45 23.59 o -4 6 1 5913.22 5766.95 158.33 o -2 6 1 1530.99 1633.12 96.75 o 0 6 1 9699.99 9565.03 80.81 o 2 6 1 5930.48 6186.58 412.06 o 4 6 1 3803.52 3621.90 125.73 o 6 6 1 1236.10 1267.38 40.56 o -5 7 1 1.51 12.27 12.36 o -3 7 1 1580.52 1801.03 263.00 o -1 7 1 3111.80 2878.65 47.40 o 1 7 1 508.03 509.45 26.40 o 3 7 1 3896.45 3913.10 363.11 o 5 7 1 359.88 382.07 29.59 o -4 8 1 1581.20 1624.67 78.60 o -2 8 1 1407.94 1365.23 45.82 o 0 8 1 1998.35 1960.71 67.78 o 2 8 1 1405.93 1406.09 68.92 o 4 8 1 868.38 826.94 58.39 o -3 9 1 1434.42 1426.56 95.31 o -1 9 1 1437.85 1380.96 72.14 o 1 9 1 941.32 835.70 53.57 o 3 9 1 1763.67 1590.90 56.14 o -8 0 2 2832.11 3065.66 119.73 o -6 0 2 1606.97 1660.26 72.61 o -4 0 2 13376.94 12678.28 113.85 o -2 0 2 6744.11 6006.78 55.46 o 2 0 2 62395.64 65190.16 3064.97 o 4 0 2 3378.83 3232.37 45.36 o 6 0 2 6120.16 6460.65 149.00 o 8 0 2 1247.97 1283.89 78.77 o -7 1 2 6.71 18.11 14.22 o -5 1 2 507.42 483.11 28.58 o -3 1 2 3136.22 3398.34 75.96 o -1 1 2 49.58 53.69 7.21 o 1 1 2 8685.15 9094.16 227.79 o 3 1 2 960.68 873.75 14.37 o 5 1 2 183.07 152.96 12.52 o 7 1 2 382.74 401.34 30.94 o -8 2 2 996.25 988.98 52.96 o -6 2 2 534.89 623.76 33.16 o -4 2 2 16566.70 16783.99 409.61 o -2 2 2 21.07 9.71 3.14 o 0 2 2 9358.26 9440.12 99.65 o 2 2 2 1087.93 878.27 13.56 o 4 2 2 3095.09 2865.87 42.64 o 6 2 2 3999.92 4328.70 327.71 o 8 2 2 930.73 993.03 96.05 o -7 3 2 1550.98 1754.66 59.67 o -5 3 2 3668.39 3589.92 88.01 o -3 3 2 10252.31 10261.00 217.35 o -1 3 2 8391.30 8517.74 106.21 o 1 3 2 2710.44 2351.57 38.89 o 3 3 2 8771.91 8461.40 53.97 o 5 3 2 2058.86 2059.40 62.81 o 7 3 2 4347.07 4443.23 503.73 o -6 4 2 765.02 753.53 28.59 o -4 4 2 693.04 633.29 22.94 o -2 4 2 223.92 202.92 16.13 o 0 4 2 11123.32 11075.93 82.98 o 2 4 2 7709.49 8139.82 128.43 o 4 4 2 275.87 266.03 15.91 o 6 4 2 468.42 494.41 39.58 o -7 5 2 3128.44 3190.61 95.43 o -5 5 2 76.20 71.33 11.94 o -3 5 2 5835.80 5503.38 87.11 o -1 5 2 6737.94 7090.72 266.85 o 1 5 2 3894.30 3485.29 106.20 o 3 5 2 10774.57 10705.98 159.62 o 5 5 2 1470.63 1406.14 40.80 o 7 5 2 780.79 873.47 35.18 o -6 6 2 144.04 131.80 16.03 o -4 6 2 179.49 153.64 14.24 o -2 6 2 599.85 576.57 31.35 o 0 6 2 421.23 404.23 18.03 o 2 6 2 272.48 254.23 34.08 o 4 6 2 787.65 748.99 27.11 o 6 6 2 7.28 8.88 14.08 o -5 7 2 1918.52 1910.73 58.34 o -3 7 2 2839.94 2789.52 64.77 o -1 7 2 5952.04 5817.02 178.73 o 1 7 2 382.77 371.64 22.76 o 3 7 2 5592.90 5799.30 743.63 o 5 7 2 548.47 602.90 54.24 o -4 8 2 1165.30 1083.50 46.43 o -2 8 2 1251.13 1154.72 43.90 o 0 8 2 786.45 729.72 71.88 o 2 8 2 799.30 854.82 210.91 o 4 8 2 645.62 662.64 104.57 o -3 9 2 408.19 366.60 29.14 o -1 9 2 90.34 52.50 20.72 o 1 9 2 1962.31 1903.44 82.07 o -7 1 3 3435.40 3422.83 104.72 o -5 1 3 10318.79 10466.97 160.73 o -3 1 3 12951.68 13161.34 315.37 o -1 1 3 32576.79 31604.91 558.09 o 1 1 3 10758.73 11328.34 352.07 o 3 1 3 16233.97 16329.87 220.57 o 5 1 3 1393.66 1430.96 63.00 o 7 1 3 2695.45 2905.71 76.96 o -8 2 3 696.32 699.24 44.19 o -6 2 3 900.02 917.73 63.25 o -4 2 3 5475.70 5529.07 94.02 o -2 2 3 5397.95 5460.59 83.62 o 0 2 3 13.80 13.63 4.52 o 2 2 3 15710.54 16530.60 366.09 o 4 2 3 108.77 83.47 9.81 o 6 2 3 572.82 593.15 67.84 o 8 2 3 415.38 390.50 42.26 o -7 3 3 1215.93 1176.90 49.21 o -5 3 3 1096.85 1077.56 29.84 o -3 3 3 7621.69 7396.01 115.03 o -1 3 3 3481.04 3233.09 48.34 o 1 3 3 1863.75 1879.22 34.13 o 3 3 3 7674.86 7547.47 184.17 o 5 3 3 230.53 245.43 16.27 o 7 3 3 992.25 1037.99 47.03 o -6 4 3 2577.98 2644.70 52.63 o -4 4 3 11010.78 10566.98 207.03 o -2 4 3 8005.67 7514.80 271.58 o 0 4 3 22334.02 22847.46 233.64 o 2 4 3 1038.66 943.27 15.91 o 4 4 3 8636.70 8598.29 108.67 o 6 4 3 1236.68 1331.07 38.80 o -7 5 3 53.66 51.14 17.48 o -5 5 3 160.57 155.77 15.10 o -3 5 3 219.09 217.83 13.97 o -1 5 3 303.03 348.34 29.86 o 1 5 3 2291.83 2320.06 101.69 o 3 5 3 253.98 260.95 15.64 o 5 5 3 68.66 55.16 11.10 o 7 5 3 16.81 20.98 11.86 o -6 6 3 3243.18 3134.48 62.89 o -4 6 3 919.16 859.96 31.16 o -2 6 3 6698.12 6777.24 59.88 o 0 6 3 6037.87 5761.53 136.51 o 2 6 3 3796.15 4288.62 169.82 o 4 6 3 2316.39 2345.71 121.32 o 6 6 3 1454.10 1519.72 98.04 o -5 7 3 740.56 691.66 30.20 o -3 7 3 461.53 438.50 27.92 o -1 7 3 4178.98 3901.65 56.66 o 1 7 3 65.15 57.38 12.48 o 3 7 3 2143.92 2192.38 205.32 o 5 7 3 303.84 270.75 25.59 o -4 8 3 2197.07 2152.71 65.01 o -2 8 3 1135.94 1158.34 43.94 o 0 8 3 2256.81 2153.72 77.19 o 2 8 3 1168.07 1348.77 295.74 o 4 8 3 1175.56 1337.94 225.50 o -1 9 3 2752.39 2566.63 99.12 o 1 9 3 123.71 136.17 26.75 o -8 0 4 2343.83 2330.14 103.10 o -6 0 4 6570.20 6723.74 147.28 o -4 0 4 28438.85 28289.79 132.65 o -2 0 4 26327.20 26816.73 490.01 o 0 0 4 20872.06 21092.44 123.01 o 2 0 4 151561.64 125810.79 2394.71 o 4 0 4 4383.15 4183.26 83.14 o 6 0 4 5865.99 6433.38 150.94 o 8 0 4 848.77 910.28 68.46 o -7 1 4 403.13 376.83 28.94 o -5 1 4 343.68 350.42 18.63 o -3 1 4 40.32 41.27 15.95 o -1 1 4 546.00 584.36 16.49 o 1 1 4 1656.16 1948.55 98.18 o 3 1 4 2885.48 2966.33 45.39 o 5 1 4 684.14 690.50 23.32 o 7 1 4 101.11 104.34 19.20 o -8 2 4 1191.99 1234.68 119.25 o -6 2 4 567.80 628.47 32.73 o -4 2 4 22360.30 22885.88 326.87 o -2 2 4 8169.69 8079.58 79.20 o 0 2 4 36426.90 38287.15 1556.42 o 2 2 4 2130.92 1950.67 54.80 o 4 2 4 4223.81 4465.78 63.42 o 6 2 4 2134.36 2094.43 141.89 o 8 2 4 838.39 964.93 89.60 o -7 3 4 1825.96 1845.63 118.16 o -5 3 4 6656.06 6711.52 74.93 o -3 3 4 15626.22 16271.94 166.32 o -1 3 4 54700.10 55305.04 992.82 o 1 3 4 4194.79 3932.55 79.12 o 3 3 4 11602.74 10923.61 391.90 o 5 3 4 2656.90 2712.50 119.48 o 7 3 4 1605.69 1712.56 127.80 o -6 4 4 1021.93 969.17 32.25 o -4 4 4 184.72 178.01 14.22 o -2 4 4 2814.10 2858.99 29.07 o 0 4 4 741.78 642.59 18.05 o 2 4 4 6463.76 6672.37 62.67 o 4 4 4 1528.74 1515.17 34.14 o 6 4 4 631.51 623.24 27.36 o -7 5 4 1391.10 1510.33 45.69 o -5 5 4 8662.27 8684.96 94.11 o -3 5 4 730.32 688.56 22.88 o -1 5 4 20022.60 20697.15 274.83 o 1 5 4 8067.70 7748.81 81.85 o 3 5 4 10044.92 9638.24 177.62 o 5 5 4 3090.28 3135.61 86.19 o 7 5 4 653.05 689.65 38.54 o -6 6 4 737.62 684.57 26.04 o -4 6 4 56.86 58.38 9.77 o -2 6 4 318.86 300.66 16.34 o 0 6 4 3063.76 3030.26 125.38 o 2 6 4 337.40 347.11 34.74 o 4 6 4 844.80 861.56 145.90 o 6 6 4 198.13 202.07 22.42 o -5 7 4 1983.31 2034.08 50.40 o -3 7 4 3819.65 3866.09 81.93 o -1 7 4 5281.37 5201.14 99.49 o 1 7 4 3552.42 3499.82 141.21 o 3 7 4 1810.22 1924.91 213.27 o 5 7 4 1529.83 1625.13 58.31 o -4 8 4 1054.71 965.70 44.70 o -2 8 4 2676.28 2490.23 64.65 o 0 8 4 4020.55 3788.65 74.46 o 2 8 4 114.60 150.33 33.29 o 4 8 4 1690.31 1735.36 315.06 o -1 9 4 577.82 511.03 45.29 o 1 9 4 42.52 13.48 19.91 o -7 1 5 1547.22 1553.89 55.06 o -5 1 5 4306.52 4069.15 103.14 o -3 1 5 27116.29 28951.80 494.58 o -1 1 5 22805.75 23286.43 440.80 o 1 1 5 21670.43 22380.89 1168.69 o 3 1 5 39418.26 38222.04 1634.33 o 5 1 5 5314.54 5866.60 238.85 o 7 1 5 2547.02 2596.59 220.65 o -8 2 5 414.04 466.93 34.11 o -6 2 5 538.32 532.02 23.62 o -4 2 5 4548.88 4584.88 131.92 o -2 2 5 2024.09 1847.15 23.61 o 0 2 5 18062.74 20053.99 820.80 o 2 2 5 11710.95 11875.08 244.62 o 4 2 5 2473.43 2456.07 84.78 o 6 2 5 2378.23 2462.33 54.22 o 8 2 5 371.35 405.18 61.47 o -7 3 5 225.62 244.29 19.15 o -5 3 5 3986.54 3917.60 57.03 o -3 3 5 889.40 834.04 14.52 o -1 3 5 17437.38 17635.63 217.78 o 1 3 5 4137.78 4146.20 58.91 o 3 3 5 4738.44 4256.77 176.97 o 5 3 5 1632.70 1685.37 73.91 o 7 3 5 1340.31 1265.37 106.29 o -6 4 5 1423.62 1487.34 34.66 o -4 4 5 9488.63 9394.96 114.22 o -2 4 5 10689.74 10697.61 60.89 o 0 4 5 21680.54 22156.77 269.72 o 2 4 5 17492.65 17800.05 256.62 o 4 4 5 4228.80 4248.87 57.64 o 6 4 5 6474.52 6647.83 293.97 o -7 5 5 232.88 243.54 17.51 o -5 5 5 1.31 18.83 8.76 o -3 5 5 915.81 854.64 22.23 o -1 5 5 495.82 495.37 15.06 o 1 5 5 722.78 683.76 42.68 o 3 5 5 47.73 73.29 17.56 o 5 5 5 5.83 14.62 11.16 o 7 5 5 0.13 16.04 15.41 o -6 6 5 803.61 808.43 33.05 o -4 6 5 4938.52 4666.93 69.02 o -2 6 5 2826.63 2814.84 50.08 o 0 6 5 7535.36 7583.74 250.42 o 2 6 5 6084.06 6988.05 259.51 o 4 6 5 3335.71 3399.42 375.84 o 6 6 5 2104.07 2341.31 93.38 o -5 7 5 1897.75 1903.30 49.39 o -3 7 5 28.40 9.83 12.13 o -1 7 5 3091.72 3016.93 50.74 o 1 7 5 3789.69 4051.75 262.04 o 3 7 5 407.33 458.18 29.45 o 5 7 5 2020.80 2008.46 75.22 o -4 8 5 1400.99 1380.81 53.27 o -2 8 5 1816.57 1906.51 57.08 o 0 8 5 1923.11 1953.47 54.50 o 2 8 5 1401.26 1505.49 315.48 o 4 8 5 625.21 716.21 64.11 o -1 9 5 2390.05 2568.91 101.29 o 1 9 5 1796.30 1728.96 78.83 o -8 0 6 5237.12 5648.70 162.85 o -6 0 6 1521.75 1546.97 69.57 o -4 0 6 12031.03 11870.85 315.00 o -2 0 6 12404.88 11779.00 121.44 o 0 0 6 12218.41 12733.87 199.59 o 2 0 6 24316.50 21962.05 182.56 o 4 0 6 23371.73 24113.08 166.05 o 6 0 6 4158.34 4293.32 121.11 o 8 0 6 1483.61 1452.92 83.63 o -7 1 6 323.67 344.57 27.66 o -5 1 6 77.92 67.20 7.54 o -3 1 6 301.89 256.34 7.19 o -1 1 6 3478.19 3852.77 63.47 o 1 1 6 469.82 540.36 15.07 o 3 1 6 6607.06 6708.99 161.07 o 5 1 6 44.69 78.32 11.94 o 7 1 6 390.63 344.83 48.50 o -8 2 6 558.42 611.10 38.98 o -6 2 6 652.15 671.99 26.28 o -4 2 6 797.30 718.78 16.39 o -2 2 6 35230.73 37290.85 407.71 o 0 2 6 394.37 519.17 16.60 o 2 2 6 27280.42 28013.35 629.73 o 4 2 6 33.10 60.80 12.44 o 6 2 6 4087.35 4177.83 75.10 o 8 2 6 769.52 822.40 111.03 o -7 3 6 274.13 251.51 19.60 o -5 3 6 2205.31 2153.32 36.73 o -3 3 6 6849.41 6964.27 65.86 o -1 3 6 12690.42 13411.87 187.73 o 1 3 6 12958.93 13114.59 143.51 o 3 3 6 6035.40 5753.33 163.31 o 5 3 6 2431.62 2435.53 67.85 o 7 3 6 1652.57 1765.30 196.85 o -6 4 6 223.64 233.43 15.56 o -4 4 6 4375.04 4352.06 56.78 o -2 4 6 94.20 88.06 7.11 o 0 4 6 522.60 501.75 18.70 o 2 4 6 5720.25 6153.59 73.56 o 4 4 6 1767.45 1709.25 51.89 o 6 4 6 394.15 428.82 23.78 o -7 5 6 1133.29 1207.17 75.22 o -5 5 6 4320.79 4280.41 56.92 o -3 5 6 888.76 933.72 28.06 o -1 5 6 6773.88 6544.15 79.64 o 1 5 6 4105.95 4304.39 152.86 o 3 5 6 7227.89 7043.58 298.59 o 5 5 6 3512.36 3385.82 75.68 o -6 6 6 92.19 83.78 16.81 o -4 6 6 689.59 677.26 27.72 o -2 6 6 480.29 430.20 19.16 o 0 6 6 366.75 357.17 19.11 o 2 6 6 1001.52 1081.15 41.14 o 4 6 6 50.84 52.61 13.43 o 6 6 6 787.81 691.54 70.97 o -5 7 6 988.26 1021.36 36.86 o -3 7 6 2991.13 3095.78 118.80 o -1 7 6 5137.04 5181.62 82.91 o 1 7 6 3937.50 4396.95 249.07 o 3 7 6 1418.36 1588.04 243.67 o 5 7 6 1394.44 1425.75 146.49 o -4 8 6 1401.17 1329.68 62.66 o -2 8 6 603.01 605.75 38.14 o 0 8 6 1869.53 1990.21 47.05 o 2 8 6 1975.37 2111.60 395.51 o 4 8 6 112.07 128.32 35.00 o -1 9 6 249.51 273.83 34.23 o 1 9 6 164.04 149.06 27.16 o -7 1 7 3404.65 3508.33 82.47 o -5 1 7 6206.38 5981.05 130.96 o -3 1 7 5123.92 4895.93 98.71 o -1 1 7 38245.67 38513.27 635.92 o 1 1 7 320.47 226.27 11.66 o 3 1 7 17044.96 16487.09 513.54 o 5 1 7 2420.76 2646.83 88.39 o 7 1 7 1352.90 1406.15 53.99 o -8 2 7 1572.33 1544.97 59.80 o -6 2 7 656.99 629.13 25.50 o -4 2 7 1035.57 881.88 18.17 o -2 2 7 11233.15 11322.64 86.77 o 0 2 7 26.29 32.29 6.61 o 2 2 7 933.53 872.33 21.57 o 4 2 7 3643.31 3640.08 156.59 o 6 2 7 157.18 172.38 16.10 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