# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_Ia _shelx_title ' se8a in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 438.10 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.2004 _cell_length_b 8.0000 _cell_length_c 12.7346 _cell_angle_alpha 90.000 _cell_angle_beta 92.950 _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 1 0 0 254.55 11.88 47.30 o 2 0 0 42411.98 30845.31 1431.85 o 3 0 0 77.53 136.04 43.64 o 4 0 0 6806.40 6481.89 307.89 o 5 0 0 4335.28 4086.15 380.33 o 6 0 0 69.74 -38.17 104.01 o 7 0 0 52.73 203.91 196.14 o 8 0 0 2025.45 2505.30 181.53 o 9 0 0 213.17 92.04 134.78 o 10 0 0 42531.66 53116.42 2342.73 o 11 0 0 2101.77 3183.69 344.45 o 1 1 0 1047.61 1361.34 44.45 o 2 1 0 33528.97 36599.22 1298.06 o 3 1 0 52249.54 38569.37 1611.12 o 4 1 0 5903.57 6243.33 124.41 o 5 1 0 118199.29 115580.95 3215.97 o 6 1 0 2769.49 2670.80 128.06 o 7 1 0 8028.68 8349.84 178.75 o 8 1 0 6685.40 6970.68 364.56 o 9 1 0 3822.21 3934.38 190.28 o 10 1 0 5601.56 6737.94 356.07 o 11 1 0 795.30 1058.27 298.30 o 0 2 0 48684.42 48736.33 1477.46 o 1 2 0 6213.05 6201.49 143.02 o 2 2 0 4096.61 4522.64 115.27 o 3 2 0 25674.50 26071.66 618.31 o 4 2 0 4443.64 4983.19 224.23 o 5 2 0 9963.65 10265.90 264.89 o 6 2 0 2265.46 2048.64 69.50 o 7 2 0 5028.49 4279.81 133.45 o 8 2 0 7782.31 8502.47 271.08 o 9 2 0 65.21 79.70 118.98 o 10 2 0 1728.86 2064.69 240.81 o 11 2 0 1496.90 1822.26 290.27 o 1 3 0 3819.83 3809.62 96.49 o 2 3 0 22202.65 22117.30 405.95 o 3 3 0 3932.53 4616.46 123.32 o 4 3 0 70.63 95.04 48.96 o 5 3 0 30050.21 30618.86 686.88 o 6 3 0 179.80 187.62 57.76 o 7 3 0 1855.53 1727.67 100.70 o 8 3 0 4755.40 4440.70 231.25 o 9 3 0 1030.98 778.22 178.80 o 10 3 0 487.89 641.74 202.63 o 0 4 0 695.93 649.04 133.40 o 1 4 0 31936.23 30971.11 540.22 o 2 4 0 2888.49 2742.92 71.90 o 3 4 0 33138.88 32826.39 626.05 o 4 4 0 2702.20 2810.12 124.99 o 5 4 0 133.88 -17.36 97.46 o 6 4 0 816.26 751.86 72.15 o 7 4 0 8715.03 8556.24 261.43 o 8 4 0 841.05 830.87 78.97 o 9 4 0 1756.10 1499.87 230.47 o 10 4 0 50.48 144.84 155.47 o 1 5 0 14798.37 14705.34 371.50 o 2 5 0 23079.51 23158.91 401.00 o 3 5 0 10614.65 10458.23 272.23 o 4 5 0 3543.02 3308.65 177.73 o 5 5 0 6752.33 7007.22 332.22 o 6 5 0 9299.23 9405.16 233.61 o 7 5 0 39.52 33.56 81.86 o 8 5 0 1627.65 1840.17 280.33 o 9 5 0 438.10 746.04 160.84 o 0 6 0 6.71 90.82 63.28 o 1 6 0 120.57 160.13 45.11 o 2 6 0 636.45 675.15 65.66 o 3 6 0 23441.61 23834.82 553.32 o 4 6 0 21593.80 22583.43 471.24 o 5 6 0 1056.48 1109.48 82.98 o 6 6 0 15841.60 17124.16 623.85 o 7 6 0 20151.71 20765.43 743.92 o 8 6 0 2013.05 2623.75 183.40 o 1 7 0 5061.28 5148.91 180.12 o 2 7 0 32285.14 34609.68 996.55 o 3 7 0 14746.91 13961.66 430.12 o 4 7 0 5267.80 5240.76 190.35 o 5 7 0 61.52 174.36 89.87 o 6 7 0 1209.51 1195.75 137.39 o 7 7 0 3236.97 3520.15 207.35 o 0 8 0 464.91 354.30 155.83 o 1 8 0 1801.54 1603.62 93.69 o 2 8 0 5068.15 5373.13 244.14 o 3 8 0 5592.60 5404.29 302.15 o 4 8 0 134.19 185.59 145.10 o 5 8 0 9.60 191.02 152.31 o 6 8 0 2.65 54.28 278.56 o 1 9 0 86.59 -86.08 168.36 o 2 9 0 1845.09 1762.26 205.60 o 3 9 0 63.97 54.78 111.33 o 4 9 0 3379.53 3195.66 235.69 o -11 1 1 171.41 248.03 178.41 o -10 1 1 34.29 -85.75 376.78 o -9 1 1 385.41 478.23 106.40 o -8 1 1 8559.87 8691.94 455.12 o -7 1 1 17.80 45.98 64.79 o -6 1 1 16664.79 15238.49 397.70 o -5 1 1 22234.79 20022.91 433.27 o -4 1 1 7075.85 6459.92 327.79 o -3 1 1 19636.80 20436.25 883.09 o -2 1 1 12004.65 12598.24 301.00 o -1 1 1 2617.58 3233.40 82.47 o 0 1 1 3992.09 1007.88 1229.69 o 1 1 1 2291.89 2191.78 70.57 o 2 1 1 56002.32 59788.95 1120.17 o 3 1 1 9032.30 8834.64 187.20 o 4 1 1 8000.43 7923.74 234.36 o 5 1 1 25862.64 22836.14 578.55 o 6 1 1 280.84 162.33 41.82 o 7 1 1 13531.54 14119.60 599.89 o 8 1 1 6.57 80.84 93.81 o 9 1 1 3077.34 3476.30 273.21 o 10 1 1 668.94 882.90 216.96 o 11 1 1 0.18 -11.46 183.30 o -11 2 1 215.13 795.37 217.11 o -10 2 1 1854.53 2776.04 325.58 o -9 2 1 1363.24 1781.35 160.47 o -8 2 1 9931.68 9715.14 471.88 o -7 2 1 89.15 21.27 63.86 o -6 2 1 17407.43 16778.27 402.18 o -5 2 1 3206.91 3349.20 142.76 o -4 2 1 8814.80 9995.38 348.42 o -3 2 1 568.43 577.62 131.37 o -2 2 1 10158.43 11263.71 229.76 o -1 2 1 22535.58 22207.40 420.67 o 0 2 1 4087.58 4395.17 98.57 o 1 2 1 36956.04 39361.42 780.16 o 2 2 1 51058.33 53482.39 1020.36 o 3 2 1 10377.47 10728.76 332.04 o 4 2 1 55609.61 59748.66 1279.61 o 5 2 1 17116.82 16596.35 413.66 o 6 2 1 7462.37 7295.64 285.96 o 7 2 1 305.49 105.79 81.54 o 8 2 1 1161.22 1254.50 143.73 o 9 2 1 592.71 840.04 139.61 o 10 2 1 17.48 50.86 160.12 o 11 2 1 2908.74 3628.93 313.20 o -10 3 1 50.43 -151.57 487.11 o -9 3 1 202.77 198.11 233.67 o -8 3 1 370.11 285.56 114.70 o -7 3 1 420.09 497.55 84.74 o -6 3 1 14815.04 14528.41 355.11 o -5 3 1 10975.04 10517.24 280.51 o -4 3 1 76.32 73.71 39.51 o -3 3 1 16935.29 16938.25 432.11 o -2 3 1 30038.21 28798.65 627.33 o -1 3 1 56266.67 57979.87 1010.98 o 0 3 1 21347.97 21063.55 398.36 o 1 3 1 7073.53 7282.61 194.80 o 2 3 1 8980.66 9348.39 219.63 o 3 3 1 2647.02 2863.33 88.46 o 4 3 1 39230.63 41124.32 1132.62 o 5 3 1 2434.98 1994.22 73.17 o 6 3 1 9178.48 9341.00 485.26 o 7 3 1 909.09 880.47 72.19 o 8 3 1 11374.75 11412.82 281.03 o 9 3 1 6277.47 5812.61 294.04 o 10 3 1 3748.76 4929.40 438.55 o -10 4 1 58.15 -104.21 141.68 o -9 4 1 1921.27 1840.80 142.38 o -8 4 1 345.21 436.06 82.57 o -7 4 1 1595.31 1355.93 72.66 o -6 4 1 272.29 344.45 73.39 o -5 4 1 5757.21 5523.00 162.02 o -4 4 1 11277.20 11302.55 228.31 o -3 4 1 70801.43 72231.70 1342.34 o -2 4 1 16169.51 15336.01 648.42 o -1 4 1 21883.81 23686.15 361.00 o 0 4 1 21.77 -8.32 71.37 o 1 4 1 89.62 89.10 27.65 o 2 4 1 2999.17 2561.73 161.06 o 3 4 1 13931.71 14512.46 259.76 o 4 4 1 2660.54 2705.08 78.31 o 5 4 1 751.01 828.80 74.77 o 6 4 1 14084.03 14650.08 456.92 o 7 4 1 16365.61 17510.45 947.36 o 8 4 1 15246.32 15125.79 569.57 o 9 4 1 2552.53 2326.36 182.18 o 10 4 1 40.98 -62.35 179.79 o -9 5 1 4164.68 4398.07 588.75 o -8 5 1 4727.80 5107.91 268.31 o -7 5 1 2318.15 2094.57 106.77 o -6 5 1 2061.80 1992.60 108.54 o -5 5 1 5463.12 5707.01 161.20 o -4 5 1 628.09 540.10 99.42 o -3 5 1 1133.03 1027.62 64.89 o -2 5 1 7078.67 6967.64 179.98 o -1 5 1 420.46 439.61 36.05 o 0 5 1 15483.20 15577.82 304.62 o 1 5 1 77225.53 78207.67 1526.82 o 2 5 1 16162.21 15365.87 284.96 o 3 5 1 1121.17 1093.22 52.28 o 4 5 1 4071.07 3908.92 119.92 o 5 5 1 4982.42 5152.08 213.19 o 6 5 1 1054.92 937.77 85.68 o 7 5 1 13.51 33.11 97.28 o 8 5 1 1935.24 1881.98 155.99 o 9 5 1 376.86 343.95 206.44 o -9 6 1 4337.76 4083.86 194.14 o -8 6 1 208.32 7.71 140.01 o -7 6 1 3698.47 4191.92 199.43 o -6 6 1 3.27 99.50 104.30 o -5 6 1 1279.14 1373.04 105.71 o -4 6 1 1486.21 1447.94 110.08 o -3 6 1 2543.33 2618.58 90.70 o -2 6 1 15.40 60.93 40.02 o -1 6 1 13.16 159.12 73.20 o 0 6 1 8904.66 8615.47 252.55 o 1 6 1 6836.75 6508.38 137.59 o 2 6 1 6853.40 6825.55 151.39 o 3 6 1 14899.36 15424.39 365.29 o 4 6 1 35.51 29.67 89.29 o 5 6 1 1417.67 1634.78 122.53 o 6 6 1 1353.76 1253.44 138.91 o 7 6 1 1064.42 1272.30 134.50 o 8 6 1 1.43 207.26 165.99 o -7 7 1 18.68 34.52 118.59 o -6 7 1 415.81 816.18 229.10 o -5 7 1 153.51 162.65 96.93 o -4 7 1 12112.42 11971.35 331.77 o -3 7 1 1944.00 1824.98 100.17 o -2 7 1 4479.68 4529.68 132.47 o -1 7 1 204.85 165.09 64.33 o 0 7 1 1459.09 1526.71 68.12 o 1 7 1 5858.13 5668.56 209.32 o 2 7 1 2393.71 2265.32 80.27 o 3 7 1 336.72 406.96 61.90 o 4 7 1 0.02 67.78 68.26 o 5 7 1 146.26 53.01 95.51 o 6 7 1 4378.08 4548.35 328.79 o 7 7 1 3806.83 3849.41 372.46 o -6 8 1 414.36 545.69 146.18 o -5 8 1 2.39 121.21 119.69 o -4 8 1 270.46 205.97 99.56 o -3 8 1 279.08 -20.37 176.70 o -2 8 1 15909.36 16201.91 772.47 o -1 8 1 12629.19 12645.34 455.66 o 0 8 1 1077.26 1141.90 126.24 o 1 8 1 2823.21 2765.86 127.96 o 2 8 1 182.34 227.48 103.86 o 3 8 1 114.68 81.56 137.95 o 4 8 1 87.05 109.42 192.33 o 5 8 1 888.09 705.48 181.42 o 6 8 1 211.61 22.43 135.20 o -4 9 1 1574.42 1501.73 175.33 o -3 9 1 550.96 558.25 126.69 o -2 9 1 56.70 230.50 130.06 o -1 9 1 751.75 476.59 120.89 o 0 9 1 658.11 806.45 173.75 o 1 9 1 3695.19 3709.19 471.91 o 2 9 1 43.36 1.61 181.04 o 3 9 1 4781.80 4575.53 254.35 o 4 9 1 6554.59 6801.99 426.42 o -11 0 2 100.51 28.49 254.02 o -10 0 2 300.76 281.31 257.06 o -9 0 2 198.65 394.85 163.37 o -8 0 2 1543.32 1597.20 140.45 o -7 0 2 15877.10 15605.43 841.23 o -6 0 2 31824.92 31220.85 2455.52 o -5 0 2 28246.62 26515.01 614.19 o -4 0 2 75.03 447.87 56.00 o -3 0 2 1611.80 1297.25 132.31 o -2 0 2 94898.45 84985.05 13936.38 o -1 0 2 3632.05 3507.43 138.73 o 1 0 2 5992.68 5537.93 317.67 o 2 0 2 78467.03 69053.01 3013.15 o 3 0 2 191929.59 179307.86 7044.99 o 4 0 2 12601.30 11430.88 388.88 o 5 0 2 52958.61 47730.79 1348.11 o 6 0 2 877.35 891.73 105.34 o 7 0 2 16702.35 17086.05 735.11 o 8 0 2 5306.89 6591.48 370.41 o 9 0 2 193.30 306.71 124.19 o 10 0 2 1109.80 1238.03 237.67 o 11 0 2 367.65 728.73 302.53 o -11 1 2 69.67 355.39 180.47 o -10 1 2 85.66 353.86 191.95 o -9 1 2 981.95 1049.74 116.32 o -8 1 2 17972.76 17949.62 559.12 o -7 1 2 15789.12 14331.40 364.84 o -6 1 2 3159.40 2883.95 91.62 o -5 1 2 11338.13 10189.04 235.39 o -4 1 2 1123.49 1164.21 97.67 o -3 1 2 3802.45 3796.58 146.30 o -2 1 2 101241.56 106828.18 3071.23 o -1 1 2 1453.82 1459.75 40.78 o 0 1 2 1417.11 1537.69 51.10 o 1 1 2 5920.08 6111.46 109.06 o 2 1 2 2187.39 2302.60 61.63 o 3 1 2 6340.10 5909.29 114.30 o 4 1 2 1890.77 1880.20 106.47 o 5 1 2 16209.22 14769.44 295.80 o 6 1 2 1984.24 1503.81 68.94 o 7 1 2 1151.70 1236.61 113.58 o 8 1 2 39641.92 44199.25 1540.53 o 9 1 2 0.33 92.56 96.72 o 10 1 2 35.25 -151.95 151.95 o 11 1 2 325.89 645.40 353.15 o -11 2 2 1495.66 1515.87 367.46 o -10 2 2 3463.91 3868.64 259.49 o -9 2 2 6690.94 6824.18 344.40 o -8 2 2 0.74 23.99 77.67 o -7 2 2 79.32 -45.69 56.76 o -6 2 2 482.58 615.97 52.31 o -5 2 2 1303.15 1348.29 85.57 o -4 2 2 3165.88 3293.93 90.56 o -3 2 2 21828.54 22603.75 635.19 o -2 2 2 39375.13 37306.91 887.43 o -1 2 2 3674.17 4272.31 70.90 o 0 2 2 70966.10 72748.52 1269.04 o 1 2 2 4587.65 5048.67 103.74 o 2 2 2 2906.06 2803.22 71.04 o 3 2 2 24633.91 26553.76 538.45 o 4 2 2 3723.56 3404.20 157.74 o 5 2 2 4131.19 3519.15 102.12 o 6 2 2 4367.28 3996.23 178.53 o 7 2 2 1157.20 1118.33 64.37 o 8 2 2 88.92 86.00 65.04 o 9 2 2 34.63 155.63 144.91 o 10 2 2 2220.83 3133.23 233.24 o -10 3 2 89.40 342.53 213.40 o -9 3 2 11.30 -112.01 112.01 o -8 3 2 3497.08 3141.35 117.00 o -7 3 2 26002.26 27317.55 573.71 o -6 3 2 4952.95 4598.27 221.96 o -5 3 2 1063.53 1152.26 93.70 o -4 3 2 10055.14 10242.99 241.52 o -3 3 2 2501.54 2390.21 63.15 o -2 3 2 137.77 253.01 37.57 o -1 3 2 53097.18 54123.89 949.97 o 0 3 2 9439.47 9579.91 250.65 o 1 3 2 21504.20 19570.36 454.40 o 2 3 2 26511.60 28309.18 597.29 o 3 3 2 62663.91 64504.65 1076.09 o 4 3 2 3484.05 3290.27 138.49 o 5 3 2 1681.82 1679.10 61.62 o 6 3 2 964.92 892.95 80.58 o 7 3 2 777.02 798.83 117.42 o 8 3 2 683.17 774.56 116.72 o 9 3 2 9576.71 10546.47 727.68 o 10 3 2 2346.17 2977.90 238.22 o -10 4 2 334.19 150.67 118.27 o -9 4 2 832.08 1048.72 159.28 o -8 4 2 0.06 127.88 89.33 o -7 4 2 39.15 183.85 87.02 o -6 4 2 758.97 753.09 114.07 o -5 4 2 418.20 561.87 64.24 o -4 4 2 48994.14 50382.93 914.68 o -3 4 2 1719.16 1509.87 81.73 o -2 4 2 19349.94 18812.15 283.49 o -1 4 2 29338.47 28862.28 482.72 o 0 4 2 290.41 271.41 39.72 o 1 4 2 5571.43 5543.93 244.93 o 2 4 2 1151.11 1012.76 59.94 o 3 4 2 4782.48 4214.78 96.37 o 4 4 2 11014.93 10955.40 254.17 o 5 4 2 966.87 884.10 78.21 o 6 4 2 50836.55 55230.66 1051.23 o 7 4 2 11.79 154.85 82.68 o 8 4 2 2656.62 2908.23 390.55 o 9 4 2 1313.88 1318.22 303.18 o 10 4 2 338.42 124.69 176.77 o -9 5 2 2867.77 3038.89 666.81 o -8 5 2 1545.18 1436.87 147.30 o -7 5 2 4222.20 4354.64 295.99 o -6 5 2 786.91 631.10 81.43 o -5 5 2 3605.55 3552.99 170.21 o -4 5 2 2491.00 2122.37 84.80 o -3 5 2 349.63 374.59 39.84 o -2 5 2 1435.93 1455.27 56.62 o -1 5 2 162.56 274.37 62.09 o 0 5 2 1109.32 962.88 52.42 o 1 5 2 35739.39 36614.37 633.42 o 2 5 2 9451.74 9194.38 316.59 o 3 5 2 353.10 386.49 53.42 o 4 5 2 217.27 54.44 77.02 o 5 5 2 3697.15 3695.23 139.50 o 6 5 2 381.95 338.96 76.12 o 7 5 2 563.21 608.80 118.04 o 8 5 2 16.43 -115.32 130.39 o 9 5 2 2099.76 2357.67 422.21 o -8 6 2 9.54 19.98 140.90 o -7 6 2 1292.98 1482.01 131.38 o -6 6 2 302.96 337.32 87.86 o -5 6 2 22222.36 23427.32 631.25 o -4 6 2 378.47 222.89 59.37 o -3 6 2 1150.34 1113.04 55.69 o -2 6 2 7266.08 7135.73 187.20 o -1 6 2 8052.64 7852.44 155.15 o 0 6 2 4014.30 4204.65 96.23 o 1 6 2 792.21 990.90 75.83 o 2 6 2 240.38 299.82 75.25 o 3 6 2 6067.04 6097.11 179.43 o 4 6 2 4258.49 4678.35 170.73 o 5 6 2 12011.57 12595.05 332.92 o 6 6 2 880.15 1212.26 127.71 o 7 6 2 741.85 1068.15 256.77 o 8 6 2 54.36 220.84 268.17 o -7 7 2 18.22 30.77 133.04 o -6 7 2 1.71 72.55 134.08 o -5 7 2 400.46 496.26 129.60 o -4 7 2 1065.66 1058.47 89.53 o -3 7 2 12.80 -69.43 69.43 o -2 7 2 2515.85 2730.61 113.72 o -1 7 2 366.84 387.97 94.37 o 0 7 2 17521.26 16913.69 411.92 o 1 7 2 22459.44 22353.35 440.48 o 2 7 2 5069.71 4998.11 239.12 o 3 7 2 5.22 -37.31 75.74 o 4 7 2 672.96 703.72 135.69 o 5 7 2 12165.99 11913.94 714.72 o 6 7 2 404.30 579.34 140.00 o 7 7 2 617.40 754.62 162.96 o -6 8 2 845.40 753.00 131.31 o -5 8 2 4211.79 4217.75 282.99 o -4 8 2 8276.87 8605.77 397.72 o -3 8 2 284.15 329.24 90.19 o -2 8 2 39.36 21.11 68.06 o -1 8 2 2267.52 2193.33 93.45 o 0 8 2 2312.80 2235.74 159.25 o 1 8 2 128.39 171.23 76.39 o 2 8 2 209.52 16.90 80.89 o 3 8 2 416.37 505.61 91.83 o 4 8 2 20.25 181.12 124.47 o 5 8 2 2092.88 2539.76 276.02 o 6 8 2 5371.48 4898.37 269.17 o -4 9 2 1922.83 1704.86 310.48 o -3 9 2 632.66 449.63 162.09 o -2 9 2 3440.45 3171.01 871.60 o -1 9 2 99.68 135.64 162.32 o 0 9 2 4686.44 4986.54 371.58 o 1 9 2 4.13 -58.34 104.87 o 2 9 2 1439.52 1310.72 139.25 o 3 9 2 1165.05 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