# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' t in I4(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 225.80 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7838 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-y, x+1/2, z+1/4' 'y+1/2, -x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1, z+1' '-y+1/2, x+1, z+3/4' 'y+1, -x+1/2, z+5/4' _cell_length_a 12.3477 _cell_length_b 12.3477 _cell_length_c 14.7379 _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 1 1 -18 1329.35 1380.92 113.79 o 0 2 -18 142.11 114.22 29.36 o 2 2 -18 77.93 66.77 29.59 o -1 3 -18 1357.24 1423.56 95.18 o 1 3 -18 957.08 428.65 248.80 o 3 3 -18 1315.84 1354.89 95.82 o -2 4 -18 27.83 18.61 20.96 o 0 4 -18 34.67 7.50 23.11 o 2 4 -18 34.53 70.36 26.25 o 0 1 -17 336.81 401.99 49.79 o -1 2 -17 1287.83 1146.57 79.67 o 1 2 -17 706.08 702.03 65.91 o -2 3 -17 1042.87 1130.98 79.51 o 0 3 -17 629.18 620.98 84.31 o 2 3 -17 471.91 538.63 59.43 o -3 4 -17 319.00 274.01 48.43 o -1 4 -17 667.07 640.28 82.12 o 1 4 -17 304.56 296.80 45.04 o 3 4 -17 652.29 447.51 105.47 o -4 5 -17 451.92 389.70 140.75 o -2 5 -17 526.92 529.70 118.22 o 0 5 -17 1369.54 1384.39 133.16 o 2 5 -17 445.49 388.94 82.35 o 4 5 -17 597.35 388.68 257.66 o -3 6 -17 534.32 428.88 138.04 o -1 6 -17 350.33 217.09 128.84 o 1 6 -17 410.77 316.32 111.45 o 3 6 -17 512.84 575.71 71.87 o 0 0 -16 707.53 945.17 147.45 o 1 1 -16 35.42 56.17 22.76 o 0 2 -16 2290.49 2306.02 98.15 o 2 2 -16 1996.90 2138.85 95.39 o -1 3 -16 138.31 153.36 31.56 o 1 3 -16 194.18 281.60 41.46 o 3 3 -16 171.36 155.80 50.78 o -2 4 -16 2175.32 2003.71 109.51 o 0 4 -16 2992.29 2920.84 111.93 o 2 4 -16 1178.32 1149.10 74.73 o 4 4 -16 1008.31 906.92 86.57 o -3 5 -16 5.07 0.00 21.44 o -1 5 -16 72.40 49.18 22.26 o 1 5 -16 236.77 333.32 46.65 o 3 5 -16 8.12 35.95 25.10 o 5 5 -16 7.14 19.10 23.43 o -4 6 -16 1064.13 953.38 98.72 o -2 6 -16 1341.92 1273.01 108.86 o 0 6 -16 1043.08 1239.97 90.44 o 2 6 -16 1481.14 1588.01 83.93 o 4 6 -16 1993.81 2134.96 117.55 o -3 7 -16 15.11 27.22 25.78 o -1 7 -16 112.02 72.11 29.23 o 1 7 -16 53.72 62.09 29.75 o 3 7 -16 69.00 88.68 30.17 o -2 8 -16 781.70 954.99 93.46 o 0 8 -16 1062.74 1141.97 98.21 o 2 8 -16 780.92 918.46 113.57 o 0 1 -15 2303.76 2117.23 90.97 o -1 2 -15 2549.52 2474.66 98.33 o 1 2 -15 996.20 1109.15 67.00 o -2 3 -15 1748.05 1713.85 82.58 o 0 3 -15 1439.42 1518.33 77.83 o 2 3 -15 750.82 931.04 67.91 o -3 4 -15 296.44 412.33 48.81 o -1 4 -15 2444.35 2235.13 286.75 o 1 4 -15 787.07 848.58 69.37 o 3 4 -15 799.23 851.77 68.89 o -4 5 -15 224.19 341.62 53.23 o -2 5 -15 509.04 587.64 104.56 o 0 5 -15 1993.77 1452.05 443.56 o 2 5 -15 808.32 665.26 185.93 o 4 5 -15 232.02 254.15 45.10 o -5 6 -15 421.53 366.41 42.82 o -3 6 -15 390.31 360.52 46.57 o -1 6 -15 950.38 927.93 112.43 o 1 6 -15 973.56 794.32 171.61 o 3 6 -15 1357.49 1489.09 94.34 o 5 6 -15 251.98 211.43 46.98 o -6 7 -15 297.21 200.00 56.40 o -4 7 -15 259.70 268.42 50.71 o -2 7 -15 452.04 522.76 108.48 o 0 7 -15 515.85 654.76 76.08 o 2 7 -15 1331.27 1140.86 195.78 o 4 7 -15 294.79 436.38 56.11 o 6 7 -15 361.60 521.19 54.29 o -5 8 -15 336.59 242.35 68.23 o -3 8 -15 492.22 412.89 106.16 o -1 8 -15 428.03 522.16 70.33 o 1 8 -15 1082.79 1189.37 129.68 o 3 8 -15 816.77 1024.55 94.47 o 5 8 -15 351.04 482.79 58.08 o -2 9 -15 436.26 465.69 57.07 o 0 9 -15 472.92 212.37 196.44 o 2 9 -15 687.82 784.87 85.56 o 1 1 -14 4620.10 4249.48 122.63 o 0 2 -14 7.84 34.75 19.15 o 2 2 -14 41.26 72.43 23.68 o -1 3 -14 3249.71 3459.83 111.82 o 1 3 -14 4520.37 4367.14 125.69 o 3 3 -14 3704.17 3632.37 211.61 o -2 4 -14 160.82 212.48 36.64 o 0 4 -14 103.99 91.08 23.46 o 2 4 -14 198.41 153.26 60.81 o 4 4 -14 131.28 123.36 27.28 o -3 5 -14 1359.25 1454.00 75.85 o -1 5 -14 5062.54 5136.84 138.84 o 1 5 -14 4187.88 4240.76 126.15 o 3 5 -14 1272.99 1521.02 67.75 o 5 5 -14 2262.96 2423.17 100.85 o -4 6 -14 243.73 395.82 43.81 o -2 6 -14 137.46 165.27 28.50 o 0 6 -14 59.66 129.70 35.02 o 2 6 -14 78.77 129.91 29.05 o 4 6 -14 108.26 76.80 26.68 o 6 6 -14 408.24 431.57 46.22 o -5 7 -14 1458.06 1625.08 76.96 o -3 7 -14 2320.07 1908.05 402.69 o -1 7 -14 1842.90 1865.51 87.94 o 1 7 -14 2461.44 2621.08 171.64 o 3 7 -14 3045.65 2931.10 118.86 o 5 7 -14 1116.92 1286.42 79.25 o 7 7 -14 1667.85 2122.37 116.86 o -6 8 -14 16.35 22.67 20.96 o -4 8 -14 13.28 33.90 19.00 o -2 8 -14 105.55 101.77 29.75 o 0 8 -14 97.81 139.27 29.25 o 2 8 -14 12.51 24.55 35.09 o 4 8 -14 185.40 229.03 39.74 o 6 8 -14 9.83 0.00 20.22 o -5 9 -14 1099.31 1066.48 297.40 o -3 9 -14 1360.70 1228.61 260.01 o -1 9 -14 1530.22 1673.84 78.27 o 1 9 -14 1279.83 1542.11 84.87 o 3 9 -14 1499.65 1826.88 108.73 o 5 9 -14 796.15 845.58 82.32 o -2 10 -14 10.50 0.00 19.89 o 0 10 -14 143.99 145.84 37.53 o 2 10 -14 15.90 20.74 25.93 o 0 1 -13 1616.79 1539.43 70.21 o -1 2 -13 811.12 940.12 58.76 o 1 2 -13 2638.67 2350.94 87.12 o -2 3 -13 576.91 418.93 148.47 o 0 3 -13 2983.86 2746.40 95.17 o 2 3 -13 3839.66 3854.47 98.64 o -3 4 -13 1842.99 1853.57 70.90 o -1 4 -13 395.76 429.95 52.24 o 1 4 -13 1608.32 1688.74 69.21 o 3 4 -13 245.14 258.63 33.08 o -4 5 -13 1316.53 1478.37 75.52 o -2 5 -13 1769.56 1713.17 68.53 o 0 5 -13 3415.26 3401.88 85.54 o 2 5 -13 1605.04 1608.82 66.55 o 4 5 -13 1159.22 1152.70 69.18 o -5 6 -13 636.71 647.51 54.66 o -3 6 -13 1333.70 1258.01 62.75 o -1 6 -13 300.30 347.04 32.12 o 1 6 -13 641.32 558.34 106.04 o 3 6 -13 378.05 437.19 50.12 o 5 6 -13 1159.08 1170.10 72.82 o -6 7 -13 340.20 349.63 41.50 o -4 7 -13 592.39 600.92 53.18 o -2 7 -13 858.63 942.09 56.49 o 0 7 -13 686.57 765.76 55.99 o 2 7 -13 611.65 678.79 48.55 o 4 7 -13 578.53 604.87 60.96 o 6 7 -13 477.31 504.66 50.68 o -7 8 -13 449.14 321.09 118.21 o -5 8 -13 479.80 650.30 56.63 o -3 8 -13 644.09 759.01 53.66 o -1 8 -13 337.07 353.74 41.61 o 1 8 -13 610.19 671.78 61.42 o 3 8 -13 908.58 924.72 71.66 o 5 8 -13 1126.95 1146.76 75.80 o 7 8 -13 443.97 505.90 59.05 o -6 9 -13 234.52 180.07 35.97 o -4 9 -13 295.47 335.54 65.31 o -2 9 -13 877.87 985.16 61.20 o 0 9 -13 762.65 603.49 127.62 o 2 9 -13 1454.10 1363.01 78.18 o 4 9 -13 483.47 585.18 67.47 o 6 9 -13 282.79 273.05 56.56 o -5 10 -13 380.81 246.83 65.39 o -3 10 -13 750.40 698.43 62.43 o -1 10 -13 720.80 787.67 63.17 o 1 10 -13 478.02 521.66 59.84 o 3 10 -13 222.48 221.21 39.74 o 5 10 -13 544.81 532.01 89.51 o -2 11 -13 197.11 272.52 42.49 o 0 11 -13 169.57 194.25 41.42 o 2 11 -13 447.86 551.81 62.27 o 0 0 -12 3751.27 3282.97 195.12 o 1 1 -12 179.32 161.53 26.11 o 0 2 -12 3708.65 3637.50 102.84 o 2 2 -12 2917.25 2834.80 79.47 o -1 3 -12 58.32 52.95 16.79 o 1 3 -12 97.88 54.09 15.89 o 3 3 -12 15.80 35.61 15.55 o -2 4 -12 6510.22 6086.46 155.67 o 0 4 -12 6249.34 5412.01 500.58 o 2 4 -12 6342.88 6069.64 182.83 o 4 4 -12 9190.61 9144.31 151.59 o -3 5 -12 250.06 235.13 31.80 o -1 5 -12 751.84 810.98 41.09 o 1 5 -12 2561.59 1642.82 401.43 o 3 5 -12 100.75 130.54 24.14 o 5 5 -12 0.86 30.67 19.51 o -4 6 -12 9224.81 9251.26 163.71 o -2 6 -12 5249.04 5375.87 108.19 o 0 6 -12 2799.78 2863.66 70.90 o 2 6 -12 3805.03 3140.55 559.76 o 4 6 -12 2174.82 2264.29 90.89 o 6 6 -12 2901.35 2940.64 96.93 o -5 7 -12 60.56 99.69 24.86 o -3 7 -12 325.41 392.10 38.89 o -1 7 -12 152.53 164.92 25.25 o 1 7 -12 329.89 324.04 32.93 o 3 7 -12 220.03 131.39 36.00 o 5 7 -12 94.36 129.22 30.76 o 7 7 -12 256.56 270.37 45.62 o -6 8 -12 2337.28 2545.29 127.50 o -4 8 -12 3605.27 3830.52 111.09 o -2 8 -12 1822.85 1986.46 92.11 o 0 8 -12 2860.78 2269.94 499.71 o 2 8 -12 2670.12 3056.22 105.72 o 4 8 -12 2635.12 2419.92 391.05 o 6 8 -12 4054.26 3927.59 116.61 o 8 8 -12 630.66 680.14 69.63 o -7 9 -12 9.47 26.42 23.44 o -5 9 -12 7.87 0.00 19.60 o -3 9 -12 56.21 102.90 24.12 o -1 9 -12 140.64 117.53 27.30 o 1 9 -12 61.53 78.59 23.15 o 3 9 -12 135.79 145.48 33.48 o 5 9 -12 107.91 56.52 23.86 o 7 9 -12 45.83 21.51 22.40 o -6 10 -12 1055.50 1378.68 189.65 o -4 10 -12 1599.40 1874.24 93.68 o -2 10 -12 2299.34 2444.91 93.11 o 0 10 -12 1100.59 1203.17 66.17 o 2 10 -12 593.90 754.03 68.61 o 4 10 -12 561.53 767.60 69.66 o 6 10 -12 1306.48 1402.30 129.76 o -5 11 -12 112.99 49.84 27.56 o -3 11 -12 150.62 174.74 35.15 o -1 11 -12 0.35 21.82 22.97 o 1 11 -12 25.40 59.15 28.09 o 3 11 -12 11.00 71.41 29.60 o 5 11 -12 38.83 77.97 29.39 o 0 12 -12 862.99 999.41 96.88 o 0 1 -11 4594.36 4649.42 85.69 o -1 2 -11 1900.06 1697.86 60.57 o 1 2 -11 2725.63 2753.41 64.95 o -2 3 -11 4105.83 4163.35 82.45 o 0 3 -11 3111.18 3019.97 69.84 o 2 3 -11 4727.32 3130.95 660.26 o -3 4 -11 770.64 768.17 40.29 o -1 4 -11 884.33 843.99 39.12 o 1 4 -11 2461.79 2515.28 66.23 o 3 4 -11 102.36 116.18 19.45 o -4 5 -11 1659.15 1651.76 73.94 o -2 5 -11 2761.40 2685.81 91.09 o 0 5 -11 1114.84 1096.16 41.47 o 2 5 -11 2110.09 1933.67 60.15 o 4 5 -11 2094.51 2101.48 72.28 o -5 6 -11 837.65 841.66 54.95 o -3 6 -11 991.21 1159.76 50.84 o -1 6 -11 1103.47 1221.30 45.27 o 1 6 -11 1982.85 1966.00 62.30 o 3 6 -11 458.19 495.23 37.92 o 5 6 -11 2179.86 2261.78 78.72 o -6 7 -11 1101.35 1108.89 64.16 o -4 7 -11 546.89 486.55 46.50 o -2 7 -11 1457.91 1050.61 123.23 o 0 7 -11 830.71 884.07 42.20 o 2 7 -11 2749.76 2834.78 77.20 o 4 7 -11 818.18 850.10 54.81 o 6 7 -11 472.91 533.52 60.13 o -7 8 -11 387.61 485.04 55.85 o -5 8 -11 649.94 735.16 56.65 o -3 8 -11 2028.21 1985.03 70.01 o -1 8 -11 757.65 851.47 49.35 o 1 8 -11 1493.83 1545.22 66.02 o 3 8 -11 580.61 651.41 51.47 o 5 8 -11 394.17 476.00 47.21 o 7 8 -11 556.57 614.04 62.86 o -8 9 -11 340.98 351.59 48.63 o -6 9 -11 406.43 531.64 59.51 o -4 9 -11 192.88 215.12 41.50 o -2 9 -11 616.25 532.31 108.04 o 0 9 -11 3133.88 3245.92 98.05 o 2 9 -11 1386.30 1589.11 79.08 o 4 9 -11 772.72 898.50 59.69 o 6 9 -11 267.58 277.71 37.41 o 8 9 -11 419.53 424.30 52.83 o -7 10 -11 258.11 156.55 63.62 o -5 10 -11 287.57 294.72 46.29 o -3 10 -11 446.91 638.95 56.59 o -1 10 -11 708.22 744.27 52.39 o 1 10 -11 367.24 444.15 51.84 o 3 10 -11 754.10 781.99 67.66 o 5 10 -11 512.30 671.44 64.80 o 7 10 -11 340.90 484.55 52.57 o -6 11 -11 441.63 273.77 100.00 o -4 11 -11 331.16 316.15 48.20 o -2 11 -11 252.10 246.49 37.69 o 0 11 -11 608.29 762.71 69.91 o 2 11 -11 192.76 258.38 44.16 o 4 11 -11 510.21 603.46 74.55 o 6 11 -11 263.67 361.91 51.46 o -3 12 -11 346.06 394.86 53.77 o -1 12 -11 637.43 627.30 65.65 o 1 12 -11 527.62 534.91 75.22 o 3 12 -11 328.64 442.98 55.80 o 1 1 -10 9860.91 9897.41 298.44 o 0 2 -10 2506.95 2492.58 58.73 o 2 2 -10 176.88 205.08 18.66 o -1 3 -10 13152.96 13080.41 152.06 o 1 3 -10 8820.47 8489.88 172.37 o 3 3 -10 12875.25 13146.50 127.79 o -2 4 -10 97.09 67.80 15.10 o 0 4 -10 264.94 292.63 27.12 o 2 4 -10 51.28 43.66 13.54 o 4 4 -10 57.75 57.94 14.82 o -3 5 -10 3719.33 3555.17 78.30 o -1 5 -10 7447.83 7481.86 103.07 o 1 5 -10 5227.71 5336.82 92.62 o 3 5 -10 6157.83 5874.10 101.04 o 5 5 -10 11785.19 11879.05 166.92 o -4 6 -10 15.40 39.80 15.71 o -2 6 -10 358.99 340.50 31.75 o 0 6 -10 146.08 191.91 21.74 o 2 6 -10 1386.93 1379.39 50.59 o 4 6 -10 503.16 442.35 40.05 o 6 6 -10 265.82 271.10 30.88 o -5 7 -10 3257.74 3397.61 97.48 o -3 7 -10 9076.23 9411.60 140.68 o -1 7 -10 5255.60 5214.80 101.65 o 1 7 -10 5077.70 5294.49 91.65 o 3 7 -10 5156.75 5245.11 128.95 o 5 7 -10 3324.83 3506.20 110.70 o 7 7 -10 3350.06 3656.79 142.25 o -6 8 -10 43.00 77.14 24.01 o -4 8 -10 199.55 240.00 33.42 o -2 8 -10 175.20 173.88 26.14 o 0 8 -10 97.43 175.51 28.79 o 2 8 -10 102.28 98.65 19.53 o 4 8 -10 632.85 622.88 90.40 o 6 8 -10 145.35 253.63 35.59 o 8 8 -10 171.54 170.36 32.11 o -7 9 -10 1227.95 1279.32 78.58 o -5 9 -10 1389.42 1414.13 78.25 o -3 9 -10 1873.28 1958.55 69.81 o -1 9 -10 3070.04 3325.21 88.22 o 1 9 -10 2750.27 2787.83 88.04 o 3 9 -10 2510.25 2743.57 88.62 o 5 9 -10 663.98 506.10 117.23 o 7 9 -10 945.51 1145.29 68.78 o 9 9 -10 1035.11 1509.96 98.68 o -8 10 -10 8.10 17.04 19.42 o -6 10 -10 168.57 182.47 35.76 o -4 10 -10 150.10 160.70 38.87 o -2 10 -10 401.30 419.53 45.06 o 0 10 -10 47.96 62.20 19.67 o 2 10 -10 115.07 114.62 29.12 o 4 10 -10 107.93 110.66 29.70 o 6 10 -10 44.13 34.34 19.79 o 8 10 -10 40.73 69.72 25.05 o -7 11 -10 603.52 327.38 142.02 o -5 11 -10 1429.63 1382.94 81.78 o -3 11 -10 1191.45 1298.48 70.25 o -1 11 -10 2218.85 1864.49 485.62 o 1 11 -10 1311.60 1403.44 77.97 o 3 11 -10 1842.92 1917.67 91.70 o 5 11 -10 1546.38 1541.22 85.26 o 7 11 -10 918.59 971.98 71.56 o -4 12 -10 20.76 4.44 23.44 o -2 12 -10 12.67 41.43 22.15 o 0 12 -10 27.53 18.40 28.55 o 2 12 -10 169.34 197.72 38.54 o 4 12 -10 86.74 74.07 35.30 o -3 13 -10 769.09 928.43 79.07 o -1 13 -10 1034.22 1245.81 112.85 o 1 13 -10 806.82 894.21 90.12 o 3 13 -10 933.90 1087.37 124.37 o 0 1 -9 9542.12 10076.34 125.99 o -1 2 -9 5096.95 5025.54 69.24 o 1 2 -9 8498.70 8701.86 91.01 o -2 3 -9 7878.20 8277.73 94.30 o 0 3 -9 1632.60 1416.78 83.28 o 2 3 -9 2367.04 2219.10 54.93 o -3 4 -9 2537.62 2636.71 56.90 o -1 4 -9 7019.72 7052.53 105.77 o 1 4 -9 3998.78 2813.55 530.69 o 3 4 -9 3791.54 3608.94 73.56 o -4 5 -9 2590.92 2472.96 71.80 o -2 5 -9 3720.45 3641.74 82.02 o 0 5 -9 1583.45 1666.38 46.85 o 2 5 -9 2837.61 2814.81 64.08 o 4 5 -9 2272.37 2398.50 63.08 o -5 6 -9 2098.27 2042.27 63.88 o -3 6 -9 2011.63 2032.08 55.13 o -1 6 -9 2998.43 3074.13 65.64 o 1 6 -9 1500.63 1375.27 43.92 o 3 6 -9 3134.20 2973.97 96.76 o 5 6 -9 1806.02 1876.50 67.62 o -6 7 -9 843.77 895.90 49.99 o -4 7 -9 1483.57 1418.41 53.78 o -2 7 -9 733.89 826.83 41.96 o 0 7 -9 983.68 732.61 102.49 o 2 7 -9 5326.17 5043.97 95.26 o 4 7 -9 1239.58 1291.57 56.89 o 6 7 -9 1487.64 1545.88 59.84 o -7 8 -9 687.43 809.48 60.04 o -5 8 -9 991.03 1143.98 62.37 o -3 8 -9 396.93 449.61 38.67 o -1 8 -9 1279.45 1359.46 54.96 o 1 8 -9 1856.82 1851.76 54.78 o 3 8 -9 1972.46 1996.09 71.30 o 5 8 -9 166.04 176.42 28.52 o 7 8 -9 306.35 319.68 39.52 o -8 9 -9 461.80 465.44 48.66 o -6 9 -9 885.89 847.25 69.53 o -4 9 -9 1747.22 1631.07 79.25 o -2 9 -9 2434.45 2519.67 75.70 o 0 9 -9 2891.13 3109.73 81.64 o 2 9 -9 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