# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_solution _shelx_title ' solution in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 259.07 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8415 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 14.4470 _cell_length_b 6.6240 _cell_length_c 9.4900 _cell_angle_alpha 90.000 _cell_angle_beta 108.590 _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 1353.09 903.77 54.41 o 3 0 0 1914.61 1259.69 142.74 o 4 0 0 16927.21 15244.47 347.59 o 5 0 0 16812.16 16459.51 386.98 o 6 0 0 2394.66 2157.74 205.50 o 7 0 0 1568.00 1444.44 206.35 o 8 0 0 14.12 85.56 169.27 o 9 0 0 526.48 596.94 191.61 o 10 0 0 1359.52 1569.31 119.49 o 11 0 0 2152.15 2204.70 122.75 o 12 0 0 1197.49 1383.95 276.79 o 13 0 0 174.19 255.57 507.93 o 14 0 0 3339.61 3590.94 409.70 o 15 0 0 3847.54 4578.74 421.82 o 1 1 0 5889.53 6863.88 299.88 o 2 1 0 426.42 302.56 34.98 o 3 1 0 3709.84 3675.79 304.79 o 4 1 0 2674.18 2828.96 160.43 o 5 1 0 14549.17 16459.51 593.37 o 6 1 0 5380.56 5284.36 438.54 o 7 1 0 3432.39 3013.71 209.75 o 8 1 0 20.80 35.19 69.19 o 9 1 0 5921.51 5978.17 435.34 o 10 1 0 5569.41 6118.92 424.71 o 11 1 0 2050.68 2167.09 224.67 o 12 1 0 1031.88 1107.57 207.46 o 13 1 0 127.74 160.49 320.99 o 14 1 0 840.51 959.00 205.50 o 0 2 0 5177.07 5625.92 90.50 o 1 2 0 3683.65 3712.45 73.51 o 2 2 0 3118.85 3069.15 89.12 o 3 2 0 922.90 856.05 58.84 o 4 2 0 4140.06 3885.97 188.03 o 5 2 0 309.87 302.56 66.46 o 6 2 0 2298.59 1966.04 124.83 o 7 2 0 2837.74 2807.61 415.55 o 8 2 0 4618.50 5038.77 885.00 o 9 2 0 3894.65 3566.88 228.18 o 10 2 0 296.92 271.90 126.00 o 11 2 0 114.46 109.34 216.58 o 12 2 0 751.17 611.77 139.26 o 13 2 0 336.99 349.74 165.47 o 14 2 0 797.77 803.92 159.64 o 1 3 0 23.71 40.12 80.25 o 2 3 0 4.45 28.40 56.79 o 3 3 0 2201.12 2204.70 179.40 o 4 3 0 10416.77 11039.47 464.82 o 5 3 0 6162.68 6056.16 438.17 o 6 3 0 9455.23 10704.00 332.87 o 7 3 0 1168.65 1015.86 102.55 o 8 3 0 977.50 885.73 125.68 o 9 3 0 2835.35 2557.71 193.23 o 10 3 0 6478.37 6764.29 463.08 o 11 3 0 2787.04 2765.15 232.63 o 12 3 0 1368.32 1414.03 173.92 o 13 3 0 512.25 327.54 145.57 o 0 4 0 3776.63 3835.99 137.00 o 1 4 0 4821.09 5211.52 319.37 o 2 4 0 46.63 58.39 115.24 o 3 4 0 2282.47 2074.49 100.75 o 4 4 0 6790.90 7372.78 172.66 o 5 4 0 2962.30 2980.68 307.40 o 6 4 0 141.53 160.49 71.33 o 7 4 0 3226.48 2980.68 186.64 o 8 4 0 977.57 1041.66 162.25 o 9 4 0 1770.46 1825.97 171.86 o 11 4 0 1028.00 1061.22 189.97 o 12 4 0 783.34 959.00 193.04 o 13 4 0 88.80 83.71 165.59 o 1 5 0 2825.81 2567.89 81.52 o 2 5 0 11449.15 14028.33 214.35 o 3 5 0 7634.38 8353.02 165.41 o 4 5 0 2084.16 2223.62 113.79 o 5 5 0 9.31 61.50 121.43 o 6 5 0 395.36 396.32 92.07 o 7 5 0 526.13 577.45 106.31 o 8 5 0 229.99 227.46 81.88 o 9 5 0 61.39 97.09 192.20 o 10 5 0 481.40 525.52 133.68 o 11 5 0 13.92 48.13 94.86 o 12 5 0 641.77 915.90 298.20 o 0 6 0 1.06 36.39 72.79 o 1 6 0 162.70 115.74 51.92 o 2 6 0 954.76 909.83 97.05 o 3 6 0 617.82 636.89 81.20 o 4 6 0 54.91 129.08 223.90 o 5 6 0 317.15 262.04 58.59 o 6 6 0 784.82 792.56 96.24 o 7 6 0 1669.83 1577.28 143.75 o 8 6 0 2607.79 2639.72 175.64 o 9 6 0 1458.89 1324.75 153.70 o 10 6 0 508.93 404.37 161.75 o 1 7 0 111.57 120.11 240.21 o 2 7 0 57.97 99.08 198.16 o 3 7 0 102.60 36.39 72.79 o 4 7 0 5.72 63.09 126.18 o 5 7 0 2.95 37.62 75.23 o 6 7 0 39.05 28.40 56.79 o -15 1 1 199.93 239.75 196.16 o -14 1 1 1040.33 1266.84 207.56 o -13 1 1 5299.39 5490.99 298.02 o -12 1 1 8380.09 11401.57 407.97 o -11 1 1 5776.40 6797.41 646.58 o -10 1 1 325.71 181.52 146.30 o -9 1 1 2191.26 2092.85 174.79 o -8 1 1 10100.39 9316.61 427.01 o -7 1 1 6463.43 5993.73 420.34 o -6 1 1 6063.38 5595.79 195.55 o -5 1 1 900.31 720.67 80.97 o -4 1 1 2164.21 1930.54 159.04 o -3 1 1 26.34 81.88 72.79 o -2 1 1 7263.31 6897.24 267.21 o -1 1 1 366.45 295.60 17.29 o 0 1 1 2260.31 2242.63 66.66 o 1 1 1 392.62 412.49 28.59 o 2 1 1 4421.27 4350.34 66.32 o 3 1 1 23022.74 24918.10 761.83 o 4 1 1 27115.86 27355.67 764.96 o 5 1 1 5275.89 4812.98 111.61 o 6 1 1 4.88 67.97 134.29 o 7 1 1 3656.36 3249.99 149.03 o 8 1 1 10395.69 10766.51 542.50 o 9 1 1 8829.74 9316.61 543.47 o 10 1 1 4303.26 4826.94 377.21 o 11 1 1 262.67 145.57 288.72 o 12 1 1 10.38 63.09 126.18 o 13 1 1 70.76 176.14 290.90 o 14 1 1 184.45 165.63 302.79 o -14 2 1 333.22 313.14 188.60 o -13 2 1 1523.11 1429.19 228.06 o -11 2 1 607.73 621.75 155.44 o -10 2 1 264.49 221.43 131.66 o -9 2 1 176.99 173.48 172.16 o -8 2 1 3198.46 3447.79 425.07 o -7 2 1 9217.71 10641.68 539.34 o -6 2 1 13512.75 13322.92 371.37 o -5 2 1 2359.08 1732.67 92.07 o -4 2 1 2534.17 2309.78 115.97 o -3 2 1 17704.28 18642.97 1180.63 o -2 2 1 33947.03 35958.28 228.79 o -1 2 1 17352.94 17855.23 349.31 o 0 2 1 7811.56 8519.24 296.97 o 1 2 1 3735.13 3578.90 144.36 o 2 2 1 6130.95 6747.76 545.11 o 3 2 1 6190.05 6373.19 449.49 o 4 2 1 3716.81 3459.61 461.28 o 5 2 1 121.87 133.69 76.73 o 6 2 1 551.93 454.35 77.15 o 7 2 1 11.52 0.82 1.64 o 8 2 1 1517.37 1354.18 118.40 o 9 2 1 2002.97 1825.97 274.97 o 10 2 1 3028.02 2775.74 243.67 o 11 2 1 951.96 897.73 162.68 o 12 2 1 1693.29 1444.44 213.99 o 13 2 1 4474.86 4443.68 294.90 o 14 2 1 5134.42 5931.62 449.13 o -14 3 1 26.30 71.33 140.96 o -13 3 1 411.87 338.55 140.60 o -12 3 1 1040.38 1003.08 191.06 o -11 3 1 53.61 66.33 131.01 o -10 3 1 30.12 113.59 225.03 o -9 3 1 1120.39 1127.74 128.31 o -8 3 1 2724.16 2567.89 152.85 o -7 3 1 740.24 678.13 99.49 o -6 3 1 1942.16 1766.31 143.67 o -5 3 1 2779.23 2319.46 116.22 o -4 3 1 10235.71 10724.82 208.25 o -3 3 1 8263.53 9492.12 489.79 o -2 3 1 1.79 34.01 66.84 o -1 3 1 7843.85 8556.40 204.61 o 0 3 1 8590.96 9610.03 394.26 o 1 3 1 7454.37 9066.00 229.76 o 2 3 1 105.01 85.56 74.40 o 3 3 1 1000.21 903.77 72.54 o 4 3 1 1532.35 1259.69 71.37 o 5 3 1 994.11 909.83 72.79 o 6 3 1 74.57 85.56 171.13 o 7 3 1 1670.47 1715.97 124.95 o 8 3 1 2550.72 2447.07 208.90 o 9 3 1 560.94 548.82 141.33 o 10 3 1 291.78 195.32 123.66 o 11 3 1 2470.25 2167.09 234.03 o 12 3 1 2498.18 2437.13 248.18 o 13 3 1 1435.95 1339.42 213.42 o -13 4 1 90.49 91.24 180.55 o -12 4 1 161.53 165.63 328.67 o -11 4 1 2469.79 2670.80 239.02 o -10 4 1 3604.97 3761.62 222.00 o -9 4 1 4676.11 4403.55 226.85 o -8 4 1 3362.25 3342.34 186.01 o -7 4 1 160.80 189.74 88.64 o -6 4 1 165.24 115.74 142.78 o -5 4 1 624.71 511.78 86.43 o -4 4 1 1487.95 1436.81 99.09 o -3 4 1 912.23 775.67 61.61 o -2 4 1 2166.25 2001.87 107.97 o -1 4 1 1034.54 940.41 55.50 o 0 4 1 4220.96 4363.61 79.70 o 1 4 1 3470.23 3712.45 171.53 o 2 4 1 2753.67 2861.14 215.12 o 3 4 1 117.88 126.81 65.67 o 4 4 1 1443.08 1429.19 91.23 o 5 4 1 5856.34 8556.40 2418.11 o 6 4 1 10412.38 10704.00 478.51 o 7 4 1 4142.80 3590.94 156.65 o 8 4 1 690.32 667.70 98.73 o 9 4 1 92.48 99.08 196.16 o 10 4 1 350.77 299.07 90.42 o 11 4 1 890.26 977.77 163.49 o 12 4 1 1235.11 996.72 165.06 o 13 4 1 710.82 636.89 248.67 o -11 5 1 410.42 342.26 137.65 o -10 5 1 372.41 493.74 151.92 o -9 5 1 89.82 124.56 246.87 o -8 5 1 181.60 218.45 95.11 o -7 5 1 998.69 832.68 116.05 o -6 5 1 535.21 484.85 79.70 o -5 5 1 123.45 105.18 96.93 o -4 5 1 254.19 215.49 50.18 o -3 5 1 32.60 50.96 101.92 o -2 5 1 2.40 49.53 99.07 o -1 5 1 133.05 111.45 31.84 o 0 5 1 26.42 26.29 52.59 o 1 5 1 414.96 416.59 65.67 o 2 5 1 1916.38 1834.57 94.74 o 3 5 1 455.44 420.70 65.99 o 4 5 1 1124.47 1182.41 89.89 o 5 5 1 193.06 176.14 90.74 o 7 5 1 555.85 534.78 88.35 o 8 5 1 1650.53 1633.68 146.30 o 9 5 1 650.93 704.57 128.10 o 10 5 1 440.94 489.28 137.89 o 11 5 1 3.28 0.36 0.61 o 12 5 1 61.13 25.27 50.55 o -10 6 1 2573.89 2447.07 228.79 o -9 6 1 2362.35 2242.63 161.89 o -8 6 1 258.30 252.37 83.06 o -7 6 1 224.25 148.01 105.20 o -6 6 1 1747.77 1860.50 112.76 o -5 6 1 746.60 856.05 94.14 o -4 6 1 203.33 143.16 76.99 o -3 6 1 56.30 38.86 76.47 o -2 6 1 175.03 140.76 42.94 o -1 6 1 127.59 113.59 49.29 o 0 6 1 532.50 596.94 83.52 o 1 6 1 2042.90 2056.22 118.54 o 2 6 1 2589.37 2660.42 124.46 o 3 6 1 482.05 520.92 87.20 o 4 6 1 109.29 145.57 89.77 o 5 6 1 3010.96 3002.68 198.34 o 6 6 1 3678.81 3712.45 147.03 o 7 6 1 2391.01 2271.29 162.92 o 8 6 1 34.15 48.13 94.86 o 9 6 1 144.01 89.32 176.75 o -6 7 1 698.11 641.97 117.19 o -5 7 1 2896.31 3284.47 218.96 o -4 7 1 5471.92 6277.23 398.30 o -3 7 1 2617.52 2754.59 232.19 o -2 7 1 1.14 103.12 204.21 o -1 7 1 1504.04 1817.39 317.19 o 0 7 1 3559.77 4166.64 285.56 o 1 7 1 3660.51 4257.99 249.31 o 2 7 1 1569.24 1877.89 200.42 o 3 7 1 152.53 117.91 82.98 o 4 7 1 436.08 433.17 83.70 o 5 7 1 136.24 69.64 139.28 o 6 7 1 28.13 6.32 12.13 o -15 0 2 139.13 227.46 272.95 o -14 0 2 27.39 11.01 21.35 o -13 0 2 8.88 91.24 182.47 o -11 0 2 946.40 959.00 224.18 o -10 0 2 3986.76 3724.71 343.63 o -9 0 2 9652.15 9649.50 434.57 o -8 0 2 17750.21 19112.65 2335.22 o -7 0 2 6402.94 7252.41 1061.75 o -6 0 2 184.04 170.84 34.17 o -5 0 2 28027.31 32101.91 3026.44 o -4 0 2 67119.12 77959.19 4267.12 o -3 0 2 25438.72 29525.66 276.43 o -2 0 2 29094.32 29906.97 1808.33 o -1 0 2 4286.28 4524.47 378.73 o 0 0 2 17188.40 18097.88 459.89 o 1 0 2 3533.08 3749.30 246.26 o 2 0 2 33.80 6.83 13.14 o 3 0 2 4260.55 4743.48 235.44 o 4 0 2 433.33 388.35 51.52 o 5 0 2 985.81 940.41 80.17 o 6 0 2 5465.41 5038.77 885.00 o 7 0 2 10205.64 9988.22 1346.50 o 8 0 2 9368.35 9848.04 279.38 o 9 0 2 190.80 165.63 119.05 o 10 0 2 3904.21 4443.68 361.93 o 11 0 2 5037.60 5701.58 485.89 o 12 0 2 14280.17 18752.96 798.58 o 13 0 2 4018.00 4840.92 447.71 o 14 0 2 431.09 445.81 250.51 o -15 1 2 1860.53 1992.88 242.38 o -14 1 2 2937.12 3136.36 270.28 o -13 1 2 1933.82 1834.57 232.55 o -12 1 2 128.39 105.18 210.35 o -11 1 2 831.77 891.72 168.14 o -10 1 2 2619.34 2358.36 253.90 o -9 1 2 4818.57 5038.77 1113.38 o -8 1 2 456.64 462.96 103.84 o -7 1 2 609.20 507.24 86.05 o -6 1 2 183.17 157.96 17.69 o -5 1 2 1841.17 1766.31 236.64 o -4 1 2 443.35 372.66 38.82 o -3 1 2 3925.97 3999.60 419.67 o -2 1 2 6072.30 6182.00 316.21 o -1 1 2 1910.98 2028.95 63.40 o 0 1 2 4764.98 5211.52 101.62 o 1 1 2 12248.88 13160.94 530.59 o 2 1 2 12124.41 12817.17 523.61 o 3 1 2 12335.49 12410.67 224.02 o 4 1 2 29.73 63.09 60.70 o 5 1 2 8819.52 9848.04 319.29 o 6 1 2 3611.93 3215.69 114.03 o 7 1 2 5382.49 5716.78 228.06 o 8 1 2 1592.82 1577.28 111.81 o 9 1 2 1130.21 1114.27 114.11 o 10 1 2 177.56 224.43 66.28 o 11 1 2 210.54 255.57 80.37 o 12 1 2 101.57 136.03 269.71 o 13 1 2 296.36 380.47 168.66 o -15 2 2 5.21 31.70 63.40 o -14 2 2 2.38 95.12 190.23 o -13 2 2 778.73 704.57 186.82 o -12 2 2 3225.58 3013.71 264.94 o -11 2 2 2388.81 2242.63 219.03 o -10 2 2 757.51 587.15 126.69 o -9 2 2 268.25 313.14 113.87 o -8 2 2 39.21 73.04 146.08 o -7 2 2 87.97 107.25 160.35 o -6 2 2 536.27 530.14 74.08 o -5 2 2 499.57 412.49 57.18 o -4 2 2 1862.32 1633.68 81.28 o -3 2 2 6824.90 6632.63 114.64 o -2 2 2 4293.88 5716.78 638.58 o -1 2 2 101.52 46.74 28.87 o 0 2 2 6390.55 6649.01 213.16 o 1 2 2 155.69 115.74 25.96 o 2 2 2 66.60 52.41 36.39 o 3 2 2 4508.18 5226.05 159.91 o 4 2 2 9094.71 10048.61 322.52 o 5 2 2 2961.01 2786.34 159.22 o 6 2 2 976.91 952.78 80.69 o 7 2 2 2130.64 1983.91 125.39 o 8 2 2 247.59 230.50 70.22 o 9 2 2 259.17 255.57 73.94 o 10 2 2 883.30 781.28 129.28 o 11 2 2 827.69 826.89 138.78 o 12 2 2 470.05 493.74 125.11 o 13 2 2 183.03 85.56 117.19 o 14 2 2 775.16 781.28 275.41 o -14 3 2 3323.95 3249.99 286.60 o -13 3 2 2129.21 1948.25 204.14 o -12 3 2 1345.66 1259.69 199.84 o -11 3 2 3.99 66.33 131.01 o -10 3 2 1893.66 1851.84 173.07 o -9 3 2 3394.44 3412.46 223.19 o -8 3 2 4070.66 3603.00 205.20 o -7 3 2 1831.15 1585.28 112.09 o -6 3 2 768.57 678.13 78.55 o -5 3 2 601.73 480.43 66.11 o -4 3 2 1209.67 1087.59 79.58 o -3 3 2 15.15 69.64 137.61 o -2 3 2 1609.38 1577.28 79.86 o -1 3 2 1391.52 1161.76 61.69 o 0 3 2 6539.41 6981.00 336.03 o 1 3 2 11251.45 12794.42 659.62 o 2 3 2 19587.42 21079.00 204.37 o 3 3 2 3275.05 2991.67 98.99 o 4 3 2 8.65 16.17 32.35 o 5 3 2 1912.07 1877.89 61.00 o 6 3 2 7424.63 8224.86 145.90 o 7 3 2 3736.10 3459.61 165.59 o 8 3 2 2093.91 2176.46 150.10 o 9 3 2 964.51 984.07 126.16 o 10 3 2 342.43 249.18 107.93 o 11 3 2 37.08 46.74 92.11 o 12 3 2 68.23 136.03 269.71 o 13 3 2 127.54 173.48 346.97 o -13 4 2 523.64 563.04 162.23 o -12 4 2 1704.84 1851.84 199.03 o -11 4 2 1612.01 1699.35 207.24 o -10 4 2 402.85 498.22 116.70 o -9 4 2 2341.13 2167.09 187.22 o -8 4 2 2620.23 2397.58 167.39 o -7 4 2 2265.58 1983.91 161.22 o -6 4 2 109.13 67.97 134.29 o -5 4 2 4397.59 5372.43 1075.96 o -4 4 2 3865.29 4101.99 412.13 o -3 4 2 3285.65 3542.90 418.92 o -2 4 2 33.66 23.29 46.58 o -1 4 2 2271.90 2038.02 63.55 o 0 4 2 4072.16 4592.35 68.14 o 1 4 2 4238.65 4854.92 140.11 o 2 4 2 126.06 103.12 51.05 o 3 4 2 4529.07 4012.33 280.23 o 4 4 2 1963.07 1774.78 101.66 o 5 4 2 1619.59 1585.28 112.09 o 6 4 2 286.81 285.32 84.92 o 7 4 2 1343.66 1369.02 133.93 o 8 4 2 1458.88 1490.66 147.51 o 9 4 2 218.60 230.50 79.38 o 10 4 2 6.62 73.04 146.08 o 11 4 2 1758.83 1851.84 190.38 o 12 4 2 1237.54 879.75 280.33 o -12 5 2 339.23 239.75 189.93 o -11 5 2 940.92 1114.27 174.52 o -10 5 2 1275.26 1245.46 163.22 o -9 5 2 1.63 74.77 147.80 o -8 5 2 1791.53 1699.35 165.79 o -7 5 2 5307.71 5139.19 216.24 o -6 5 2 11084.78 11813.18 284.13 o -5 5 2 3533.53 3238.53 183.10 o -4 5 2 288.03 302.56 59.46 o -3 5 2 2378.64 2368.13 117.43 o -2 5 2 7546.67 9066.00 248.91 o -1 5 2 4616.31 4551.56 135.67 o 0 5 2 1068.30 1114.27 161.10 o 1 5 2 542.38 539.44 65.39 o 2 5 2 402.09 416.59 69.77 o 3 5 2 199.34 178.82 53.78 o 4 5 2 382.22 323.91 72.38 o 5 5 2 570.14 525.52 87.59 o 6 5 2 482.64 484.85 84.13 o 7 5 2 85.16 87.43 172.99 o 8 5 2 985.26 1121.00 134.65 o 9 5 2 3864.35 3948.89 214.82 o 10 5 2 5540.37 5387.18 442.78 o -10 6 2 281.25 176.14 125.43 o -9 6 2 9.53 49.53 99.07 o -8 6 2 32.59 34.01 68.01 o -7 6 2 525.34 539.44 107.42 o -6 6 2 9.61 7.37 14.74 o -5 6 2 94.25 83.71 115.91 o -4 6 2 212.67 218.45 68.36 o -3 6 2 376.17 400.33 100.59 o -2 6 2 798.25 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