# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in space group C 1 2/c 1 0.49725' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1076.80 _exptl_crystal_F_000 2576.00 _reflns_d_resolution_high 0.8035 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 23.9107 _cell_length_b 11.9395 _cell_length_c 22.0117 _cell_angle_alpha 90.000 _cell_angle_beta 106.766 _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 4 0 0 112636.07 114869.79 600.92 o 6 0 0 95478.69 94277.37 1540.38 o 8 0 0 391.09 399.40 85.61 o 10 0 0 151133.33 155222.63 1369.32 o 12 0 0 293.01 324.42 66.04 o 14 0 0 67342.09 69529.05 871.52 o 16 0 0 9188.29 8108.54 317.48 o 18 0 0 5.95 72.10 55.14 o 20 0 0 9699.12 9490.35 395.47 o 22 0 0 6891.28 7294.81 364.90 o 24 0 0 7990.50 9206.67 554.63 o 26 0 0 5726.91 6260.27 379.04 o 28 0 0 544.41 504.45 231.35 o 3 1 0 51629.84 53018.20 287.67 o 5 1 0 13936.18 14123.91 159.66 o 7 1 0 26.46 81.00 25.48 o 9 1 0 1326.92 1493.55 72.43 o 11 1 0 14931.00 14133.28 242.95 o 13 1 0 39248.43 38407.30 438.76 o 15 1 0 4427.50 4367.45 145.08 o 17 1 0 14605.07 14546.98 312.77 o 19 1 0 7049.04 6708.15 226.45 o 21 1 0 3832.16 3783.48 182.41 o 23 1 0 5843.68 6003.09 242.62 o 25 1 0 1726.62 1897.63 131.43 o 27 1 0 9449.78 9230.99 341.10 o 0 2 0 2838.95 2993.17 120.03 o 2 2 0 14306.73 14300.67 173.39 o 4 2 0 67845.94 71650.95 462.69 o 6 2 0 3660.47 3507.52 86.44 o 8 2 0 7875.79 8248.48 185.30 o 10 2 0 24742.87 26058.93 309.29 o 12 2 0 3629.20 3344.72 124.43 o 14 2 0 414.36 433.07 51.88 o 16 2 0 125.40 115.02 31.64 o 18 2 0 26.69 58.30 35.49 o 20 2 0 824.53 908.75 89.13 o 22 2 0 1061.75 996.72 91.28 o 24 2 0 773.29 919.94 102.88 o 26 2 0 38.24 15.66 76.09 o 28 2 0 246.28 223.89 148.05 o 1 3 0 46294.14 48101.11 398.89 o 3 3 0 1724.02 1818.52 88.32 o 5 3 0 2576.70 2729.58 91.89 o 7 3 0 10690.39 9889.12 167.69 o 9 3 0 8166.18 8471.87 139.85 o 11 3 0 23548.42 24534.38 314.03 o 13 3 0 32652.29 32840.60 397.31 o 15 3 0 1672.19 1953.72 98.19 o 17 3 0 13727.69 13779.67 283.17 o 19 3 0 11841.84 11588.09 354.33 o 21 3 0 29386.04 29969.44 460.76 o 23 3 0 19369.26 20301.01 463.71 o 25 3 0 430.44 439.81 88.68 o 27 3 0 7733.00 8362.86 400.12 o 0 4 0 84687.15 90899.47 628.91 o 2 4 0 17835.28 18188.13 207.53 o 4 4 0 80069.38 80534.59 713.88 o 6 4 0 88984.49 87754.44 1103.45 o 8 4 0 8880.94 9012.73 257.71 o 10 4 0 50891.07 55064.68 966.32 o 12 4 0 5595.80 5746.48 130.62 o 14 4 0 26949.51 27680.41 350.43 o 16 4 0 6364.93 6759.17 186.08 o 18 4 0 5233.17 5148.16 175.97 o 20 4 0 7501.72 7646.98 262.96 o 22 4 0 887.44 857.47 130.05 o 24 4 0 7818.38 8580.02 388.80 o 26 4 0 2834.05 2984.87 350.76 o 1 5 0 484.30 423.10 39.58 o 3 5 0 11298.27 10943.19 202.93 o 5 5 0 751.23 777.57 83.48 o 7 5 0 30157.38 31310.72 412.08 o 9 5 0 995.64 960.81 71.53 o 11 5 0 2465.07 2362.92 175.04 o 13 5 0 5765.91 5463.69 95.94 o 15 5 0 5010.50 4700.17 219.73 o 17 5 0 10803.45 11190.08 248.80 o 19 5 0 81.98 144.60 73.76 o 21 5 0 85.92 70.34 65.18 o 23 5 0 2335.96 1998.78 344.17 o 25 5 0 459.49 499.85 147.31 o 0 6 0 22070.20 21832.67 504.76 o 2 6 0 7186.39 8331.75 211.01 o 4 6 0 21218.51 22258.22 269.37 o 6 6 0 8051.19 7752.39 271.67 o 8 6 0 6707.26 6261.83 265.88 o 10 6 0 7445.71 7407.69 309.02 o 12 6 0 22.55 14.26 51.17 o 14 6 0 5331.17 5326.40 230.19 o 16 6 0 1822.75 1645.98 313.23 o 18 6 0 1394.45 1251.68 171.29 o 20 6 0 354.30 344.75 114.65 o 22 6 0 4.53 111.77 85.17 o 24 6 0 1024.84 1414.32 292.25 o 26 6 0 819.67 468.47 146.79 o 1 7 0 1865.62 1839.98 113.60 o 3 7 0 30479.23 33161.35 755.75 o 5 7 0 209.51 217.20 28.09 o 7 7 0 55433.39 54126.57 765.47 o 9 7 0 19484.77 19570.70 501.25 o 11 7 0 387.64 439.52 86.16 o 13 7 0 18446.61 17285.00 534.37 o 15 7 0 2024.29 1817.29 184.98 o 17 7 0 24714.83 24536.78 706.48 o 19 7 0 4125.60 4069.59 420.33 o 21 7 0 2794.64 3271.83 467.73 o 23 7 0 17396.83 19575.72 737.68 o 25 7 0 13.87 36.43 110.26 o 0 8 0 76.96 44.88 34.95 o 2 8 0 191.87 182.11 39.84 o 4 8 0 40640.83 40014.39 490.00 o 6 8 0 47949.27 47237.81 733.75 o 8 8 0 5.77 65.80 63.00 o 10 8 0 13289.56 14036.77 796.55 o 12 8 0 449.61 335.88 82.90 o 14 8 0 3505.33 3313.88 267.03 o 16 8 0 1561.63 1141.96 167.93 o 18 8 0 6989.49 6623.83 753.93 o 20 8 0 16591.53 17004.53 648.01 o 22 8 0 2749.32 2876.63 287.13 o 24 8 0 908.82 880.01 240.96 o 1 9 0 10496.80 10482.38 243.68 o 3 9 0 625.67 545.48 62.02 o 5 9 0 1095.62 1170.31 125.86 o 7 9 0 3927.95 3744.30 265.35 o 9 9 0 7126.32 6353.39 415.49 o 11 9 0 83.41 113.72 59.43 o 13 9 0 2773.24 2390.95 177.07 o 15 9 0 2500.12 2428.36 348.72 o 17 9 0 8.57 -116.28 77.52 o 19 9 0 55.79 63.43 196.26 o 21 9 0 500.95 471.86 221.74 o 0 10 0 26920.39 27227.81 580.11 o 2 10 0 2762.60 3142.27 142.69 o 4 10 0 16032.22 16543.06 414.55 o 6 10 0 6826.15 6224.97 292.97 o 8 10 0 6575.35 6366.94 307.64 o 10 10 0 9524.03 8690.63 372.92 o 12 10 0 112.81 4.08 67.77 o 14 10 0 12977.62 12655.49 487.26 o 16 10 0 2044.73 1705.51 189.57 o 18 10 0 3211.03 3055.82 260.59 o 20 10 0 531.49 489.34 249.02 o 1 11 0 5323.38 4739.00 314.09 o 3 11 0 8524.10 9783.24 450.68 o 5 11 0 641.43 595.11 165.78 o 7 11 0 13238.87 13407.53 748.60 o 9 11 0 7088.03 7237.73 557.08 o 11 11 0 8429.76 7720.50 579.61 o 13 11 0 5931.06 6518.05 539.56 o 15 11 0 49.22 -35.65 116.93 o 17 11 0 8972.62 9627.13 686.60 o 19 11 0 5441.00 5101.07 520.99 o 0 12 0 10252.00 9809.64 677.49 o 2 12 0 120.79 115.62 137.15 o 4 12 0 5.21 -35.94 133.52 o 6 12 0 201.77 -8.37 89.65 o 8 12 0 694.46 941.82 238.81 o 10 12 0 3531.58 3311.83 413.49 o 12 12 0 103.80 -13.62 95.99 o 14 12 0 1028.17 1274.91 259.53 o 16 12 0 2493.44 2681.71 393.66 o 1 13 0 19.14 -45.95 99.99 o 3 13 0 160.12 91.66 127.36 o 5 13 0 9.51 29.35 104.77 o 7 13 0 216.68 246.50 149.38 o 9 13 0 1890.84 2254.45 363.65 o 11 13 0 535.79 581.80 194.28 o 13 13 0 90.57 574.39 218.24 o 0 14 0 9421.74 9718.26 755.70 o 2 14 0 176.08 50.08 174.27 o 4 14 0 6011.37 6796.70 631.05 o 6 14 0 3383.52 3266.23 438.46 o 8 14 0 242.58 215.31 143.92 o -27 1 1 167.36 225.11 56.90 o -25 1 1 2926.39 2712.32 175.71 o -23 1 1 10395.09 11137.80 293.88 o -21 1 1 2039.68 2356.54 144.26 o -19 1 1 6041.61 5710.55 206.90 o -17 1 1 64.42 71.96 35.27 o -15 1 1 9426.74 8903.14 228.04 o -13 1 1 53597.76 53105.21 512.05 o -11 1 1 12873.46 12019.16 221.72 o -9 1 1 39423.80 38318.16 319.53 o -7 1 1 152.64 160.76 20.21 o -5 1 1 64739.83 61126.12 606.12 o -3 1 1 11296.76 13537.01 190.03 o 1 1 1 60711.30 64248.03 459.55 o 3 1 1 18919.10 20905.67 162.35 o 5 1 1 1644.31 1677.83 51.62 o 7 1 1 10991.06 10643.43 150.71 o 9 1 1 55187.07 54764.35 437.49 o 11 1 1 34325.85 35292.03 389.54 o 13 1 1 4330.29 3790.43 199.81 o 15 1 1 6444.50 6420.55 197.26 o 17 1 1 613.80 640.40 69.65 o 19 1 1 16705.01 17270.80 368.84 o 21 1 1 3099.31 3272.42 171.39 o 23 1 1 2107.98 2179.79 150.26 o 25 1 1 3594.70 3727.92 204.30 o 27 1 1 3860.84 3835.39 263.88 o -28 2 1 9563.01 9734.27 426.23 o -26 2 1 7051.42 7322.61 297.21 o -24 2 1 1944.52 2220.88 161.76 o -22 2 1 35031.46 37023.83 519.69 o -20 2 1 728.76 594.26 67.74 o -18 2 1 35021.60 35789.27 455.61 o -16 2 1 8753.40 8332.71 206.10 o -14 2 1 9929.39 10491.27 233.84 o -12 2 1 87503.02 88370.01 678.36 o -10 2 1 273.97 268.84 33.76 o -8 2 1 61235.46 65737.25 612.88 o -6 2 1 20804.32 20879.63 314.51 o -4 2 1 41903.95 40344.62 419.36 o -2 2 1 114010.01 120583.20 697.76 o 0 2 1 41203.92 45584.96 220.95 o 2 2 1 151734.11 157983.63 1051.15 o 4 2 1 4163.36 3939.54 63.64 o 6 2 1 2189.97 2251.38 89.29 o 8 2 1 110216.13 108733.27 1358.69 o 10 2 1 17859.96 17992.87 261.90 o 12 2 1 28149.95 28001.43 359.79 o 14 2 1 28806.47 28621.84 397.14 o 16 2 1 6315.83 6148.39 198.81 o 18 2 1 35311.63 36219.72 514.26 o 20 2 1 3.86 -35.96 49.32 o 22 2 1 23620.14 25208.33 482.87 o 24 2 1 6800.28 7422.41 287.25 o 26 2 1 942.87 1093.95 139.81 o -27 3 1 11.93 -9.42 80.36 o -25 3 1 3140.66 3338.52 242.16 o -23 3 1 484.44 432.47 90.84 o -21 3 1 4758.57 4546.61 178.70 o -19 3 1 13828.13 13741.16 292.13 o -17 3 1 10023.09 9863.33 230.34 o -15 3 1 6598.01 6213.00 187.57 o -13 3 1 160.72 292.85 40.19 o -11 3 1 17313.83 17277.50 353.25 o -9 3 1 34632.40 35322.36 493.03 o -7 3 1 6863.75 7253.17 112.71 o -5 3 1 18030.13 17696.55 381.63 o -3 3 1 45815.11 48768.97 1039.69 o -1 3 1 33.58 172.90 19.84 o 1 3 1 70470.14 77063.45 775.01 o 3 3 1 1235.87 1272.23 71.62 o 5 3 1 139916.48 146071.48 3518.98 o 7 3 1 18083.28 19233.79 302.32 o 9 3 1 400.48 484.49 57.74 o 11 3 1 4885.75 4609.61 139.28 o 13 3 1 214.08 140.25 33.16 o 15 3 1 12927.01 12209.66 267.40 o 17 3 1 2116.66 1732.35 122.79 o 19 3 1 5518.12 5432.72 205.13 o 21 3 1 9634.92 9810.42 267.43 o 23 3 1 18.89 124.57 67.56 o 25 3 1 2742.96 2776.14 281.48 o 27 3 1 73.06 110.17 123.69 o -26 4 1 4491.30 4237.79 288.47 o -24 4 1 729.82 863.42 132.13 o -22 4 1 4166.93 4455.46 266.52 o -20 4 1 7977.76 7480.53 262.10 o -18 4 1 13919.02 14233.68 284.07 o -16 4 1 528.35 571.24 58.06 o -14 4 1 694.66 557.86 51.59 o -12 4 1 26394.69 29270.82 677.33 o -10 4 1 8165.80 8308.32 182.22 o -8 4 1 557.23 363.43 38.27 o -6 4 1 29573.31 30837.27 357.01 o -4 4 1 12436.59 12377.03 276.80 o -2 4 1 49765.50 53327.22 896.10 o 0 4 1 1891.09 1820.23 53.63 o 2 4 1 10844.05 12139.88 151.04 o 4 4 1 7965.45 9104.40 147.68 o 6 4 1 37271.34 40996.99 1043.45 o 8 4 1 5242.25 4814.30 103.87 o 10 4 1 319.20 226.39 25.36 o 12 4 1 27395.79 28331.80 518.08 o 14 4 1 14303.17 14130.52 287.47 o 16 4 1 19419.69 19404.43 319.78 o 18 4 1 736.86 776.27 72.39 o 20 4 1 4830.17 4872.14 217.06 o 22 4 1 9375.23 10131.10 502.63 o 24 4 1 258.20 203.27 79.08 o 26 4 1 240.73 14.12 90.91 o -27 5 1 186.62 8.27 108.59 o -25 5 1 5769.55 6014.22 342.84 o -23 5 1 5420.57 5390.23 305.46 o -21 5 1 2429.30 2410.44 198.98 o -19 5 1 5382.66 5205.13 214.04 o -17 5 1 618.63 557.36 62.27 o -15 5 1 41770.08 43360.61 619.81 o -13 5 1 39915.15 39477.40 370.45 o -11 5 1 102.10 17.27 39.52 o -9 5 1 31956.84 32977.89 392.83 o -7 5 1 796.47 664.96 54.39 o -5 5 1 149106.14 153427.70 1510.64 o -3 5 1 15924.56 16724.33 467.59 o -1 5 1 71318.05 74114.68 1267.35 o 1 5 1 187928.91 192244.97 912.26 o 3 5 1 4523.85 4658.51 97.26 o 5 5 1 52799.16 53031.91 806.59 o 7 5 1 7762.81 8147.11 331.39 o 9 5 1 71088.20 67553.70 1032.48 o 11 5 1 46643.84 45507.77 345.10 o 13 5 1 12436.72 12480.92 242.71 o 15 5 1 50570.00 52535.48 596.61 o 17 5 1 9.33 21.08 37.17 o 19 5 1 2063.85 1851.62 206.44 o 21 5 1 2964.55 2373.68 348.79 o 23 5 1 1189.98 1518.73 245.65 o 25 5 1 11320.68 11431.12 1010.26 o -26 6 1 4803.76 5069.33 640.56 o -24 6 1 2241.88 2570.93 269.22 o -22 6 1 11860.51 11854.58 450.75 o -20 6 1 205.97 308.20 79.18 o -18 6 1 22208.93 22785.83 560.61 o -16 6 1 22493.76 22902.15 539.22 o -14 6 1 3115.23 2722.23 227.39 o -12 6 1 16618.72 16692.54 411.30 o -10 6 1 7690.61 7971.42 212.77 o -8 6 1 29603.83 31021.89 686.88 o -6 6 1 10969.48 10000.26 416.48 o -4 6 1 11460.80 11737.15 414.38 o -2 6 1 9783.16 9834.77 239.89 o 0 6 1 2406.70 2305.71 115.60 o 2 6 1 24341.00 24979.01 693.65 o 4 6 1 81191.39 82734.35 497.81 o 6 6 1 4218.81 3332.91 146.50 o 8 6 1 15031.48 15664.98 414.60 o 10 6 1 498.36 395.00 81.60 o 12 6 1 11924.81 11812.53 368.76 o 14 6 1 13806.35 13188.43 419.89 o 16 6 1 548.41 725.70 158.09 o 18 6 1 7452.29 6611.55 413.24 o 20 6 1 2240.29 1821.41 254.50 o 22 6 1 10117.58 10393.87 754.41 o 24 6 1 2952.07 2803.88 297.65 o -25 7 1 658.70 724.45 258.79 o -23 7 1 6.78 -63.01 148.82 o -21 7 1 2227.54 2306.83 244.36 o -19 7 1 1985.12 2083.32 225.81 o -17 7 1 2002.78 1776.69 196.40 o -15 7 1 2036.08 2037.68 202.30 o -13 7 1 3178.77 2831.18 219.26 o -11 7 1 3453.41 2923.58 212.11 o -9 7 1 52.20 48.49 51.32 o -7 7 1 1720.32 1916.53 198.75 o -5 7 1 6893.10 7144.52 177.28 o -3 7 1 73.68 61.48 27.40 o -1 7 1 2244.22 2404.10 126.99 o 1 7 1 1590.67 1970.93 261.06 o 3 7 1 2697.84 2358.55 102.30 o 5 7 1 677.67 550.84 39.17 o 7 7 1 2637.15 2453.63 137.19 o 9 7 1 583.91 517.92 87.37 o 11 7 1 148.61 199.52 73.77 o 13 7 1 105.81 28.92 54.35 o 15 7 1 7451.07 7425.33 369.90 o 17 7 1 1261.66 1229.20 166.80 o 19 7 1 160.16 191.25 168.89 o 21 7 1 1233.71 1101.37 175.91 o 23 7 1 15.30 -58.76 124.48 o -24 8 1 1417.76 1046.69 178.74 o -22 8 1 2705.32 2529.90 268.66 o -20 8 1 990.49 1181.44 426.57 o -18 8 1 5550.13 5146.52 346.61 o -16 8 1 1775.31 1905.16 202.70 o -14 8 1 12642.35 12425.47 481.61 o -12 8 1 1963.44 1847.58 177.70 o -10 8 1 181.22 172.67 93.79 o -8 8 1 14404.75 14830.99 513.81 o -6 8 1 10712.50 10773.15 359.29 o -4 8 1 6973.57 6969.99 175.85 o -2 8 1 25.66 42.24 25.27 o 0 8 1 6604.55 6604.61 198.16 o 2 8 1 1058.94 750.84 63.77 o 4 8 1 12860.51 13608.42 231.99 o 6 8 1 5394.06 5291.88 242.02 o 8 8 1 3679.46 3380.41 173.47 o 10 8 1 5945.48 6098.34 245.87 o 12 8 1 1120.50 1344.40 154.36 o 14 8 1 8546.84 7608.18 374.01 o 16 8 1 2080.33 1757.62 196.39 o 18 8 1 6852.98 6077.60 398.05 o 20 8 1 2016.53 1977.40 227.56 o 22 8 1 3865.45 3312.35 466.31 o -21 9 1 2728.08 2232.63 255.05 o -19 9 1 12543.82 11947.95 544.50 o -17 9 1 1364.43 1164.86 182.28 o -15 9 1 7510.40 7409.23 513.21 o -13 9 1 923.25 779.97 171.59 o -11 9 1 7655.08 7149.49 492.47 o -9 9 1 24310.22 24387.88 598.35 o -7 9 1 83.45 121.57 63.55 o -5 9 1 31183.31 31118.43 929.85 o -3 9 1 4626.33 4674.67 184.04 o -1 9 1 15226.22 16466.74 300.63 o 1 9 1 23916.15 23170.32 356.92 o 3 9 1 7909.62 7318.79 205.06 o 5 9 1 94262.23 97232.27 1104.51 o 7 9 1 6948.37 6718.26 292.36 o 9 9 1 12479.01 11974.80 405.00 o 11 9 1 13256.21 13155.87 381.62 o 13 9 1 3919.75 3712.59 214.34 o 15 9 1 20259.20 19952.30 510.94 o 17 9 1 169.88 91.79 69.39 o 19 9 1 5607.12 5475.34 371.74 o 21 9 1 5225.15 5293.24 377.31 o -20 10 1 262.88 58.66 96.99 o -18 10 1 3599.34 3787.47 396.06 o -16 10 1 2235.33 2283.19 302.56 o -14 10 1 98.58 280.56 93.87 o -12 10 1 10603.27 10768.18 438.77 o -10 10 1 25.77 13.81 58.94 o -8 10 1 9295.32 9222.75 375.06 o -6 10 1 3551.33 3175.30 215.64 o -4 10 1 652.57 618.69 93.66 o -2 10 1 22623.07 22506.73 472.78 o 0 10 1 481.30 607.56 88.67 o 2 10 1 16284.58 15840.76 392.90 o 4 10 1 1185.69 1192.28 132.09 o 6 10 1 324.07 316.57 85.15 o 8 10 1 14450.38 15339.36 468.38 o 10 10 1 430.10 363.56 124.49 o 12 10 1 6191.72 5749.35 313.33 o 14 10 1 383.77 587.54 116.42 o 16 10 1 208.44 132.00 56.08 o 18 10 1 5536.92 4846.76 357.76 o 20 10 1 117.03 193.36 215.59 o -19 11 1 1032.37 1258.17 265.87 o -17 11 1 2712.36 2288.00 346.08 o -15 11 1 2.21 201.56 142.24 o -13 11 1 168.78 203.72 111.34 o -11 11 1 316.60 411.11 151.52 o -9 11 1 1494.94 1772.80 281.54 o -7 11 1 2359.75 1969.04 302.87 o -5 11 1 29.04 75.12 94.60 o -3 11 1 4623.50 4363.07 304.16 o -1 11 1 1271.67 1421.51 177.15 o 1 11 1 26.17 -67.51 86.97 o 3 11 1 2507.65 2599.44 239.05 o 5 11 1 2556.61 2466.85 322.55 o 7 11 1 15.21 160.25 120.36 o 9 11 1 119.72 83.12 116.63 o 11 11 1 2.41 -20.29 111.05 o 13 11 1 1771.62 1670.02 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