# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 11 in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 606.23 _exptl_crystal_F_000 4384.00 _reflns_d_resolution_high 0.7977 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 21.5789 _cell_length_b 21.5789 _cell_length_c 17.3420 _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 0 2 0 222977.64 144284.81 3342.05 o 2 2 0 68572.12 69454.16 973.68 o -2 4 0 226798.94 230190.92 3714.28 o 0 4 0 77741.71 85790.13 837.74 o 2 4 0 32588.38 37801.07 771.99 o 4 4 0 1789.64 1574.59 107.10 o -4 6 0 1691.39 1891.23 171.20 o -2 6 0 354714.09 337280.63 3447.59 o 0 6 0 34765.88 36757.10 504.41 o 2 6 0 66508.10 71863.14 928.77 o 4 6 0 187954.73 186728.95 3555.86 o 6 6 0 268.55 202.10 92.51 o -6 8 0 121723.81 130306.27 1514.98 o -4 8 0 2588.79 2986.88 150.97 o -2 8 0 130837.21 132719.55 1306.44 o 0 8 0 330752.19 338345.66 5644.63 o 2 8 0 220264.75 218702.02 2388.72 o 4 8 0 27115.60 28547.81 417.02 o 6 8 0 9899.05 9654.67 223.88 o 8 8 0 117720.11 119043.77 1417.95 o -8 10 0 162106.77 163772.52 7392.80 o -6 10 0 80005.07 77460.91 999.52 o -4 10 0 34946.78 37812.18 497.60 o -2 10 0 1788.36 1395.17 121.40 o 0 10 0 98818.78 94325.36 987.85 o 2 10 0 171581.66 168235.91 1921.63 o 4 10 0 28332.18 26663.81 597.33 o 6 10 0 5968.46 5952.25 182.64 o 8 10 0 19396.08 17349.45 353.12 o 10 10 0 6878.13 7100.04 257.69 o -10 12 0 769.90 563.82 250.44 o -8 12 0 25738.86 25490.98 488.23 o -6 12 0 8535.33 6962.98 275.57 o -4 12 0 35879.31 34872.33 495.64 o -2 12 0 824.33 1173.20 129.94 o 0 12 0 3172.18 4373.36 172.97 o 2 12 0 251.32 164.55 173.07 o 4 12 0 16733.85 17135.31 493.29 o 6 12 0 2153.90 1544.75 257.31 o 8 12 0 3136.87 3619.18 313.57 o 10 12 0 4893.04 4957.14 625.24 o 12 12 0 1755.42 1171.58 283.91 o -12 14 0 3574.07 4034.03 366.04 o -10 14 0 2366.63 3207.33 229.14 o -8 14 0 3549.93 3230.14 203.66 o -6 14 0 5719.49 5987.25 220.37 o -4 14 0 12845.52 11823.87 364.69 o -2 14 0 169.51 66.23 149.33 o 0 14 0 9351.79 8554.32 227.63 o 2 14 0 59.80 -82.12 170.46 o 4 14 0 3584.36 2885.15 496.84 o 6 14 0 12.36 132.93 266.28 o 8 14 0 5860.63 6554.17 406.42 o 10 14 0 17582.71 19184.72 660.59 o 12 14 0 4104.94 3391.29 352.05 o 14 14 0 14028.66 12998.01 537.77 o -14 16 0 2892.34 2683.08 345.42 o -12 16 0 1811.10 2049.78 249.22 o -10 16 0 107.60 228.28 226.86 o -8 16 0 3359.88 3473.84 207.53 o -6 16 0 15678.06 16233.43 367.72 o -4 16 0 13560.33 13958.74 332.12 o -2 16 0 1978.31 2067.81 228.42 o 0 16 0 33466.36 33401.66 645.15 o 2 16 0 23408.23 23445.40 641.48 o 4 16 0 6527.34 6816.76 615.93 o 6 16 0 2787.01 2591.84 500.56 o 8 16 0 465.58 355.55 272.56 o 10 16 0 2603.63 2782.96 345.16 o 12 16 0 26167.25 26628.71 774.40 o 14 16 0 22260.76 22358.64 726.09 o 16 16 0 74.44 374.64 285.45 o -16 18 0 136.05 175.59 251.93 o -14 18 0 2425.88 2723.61 272.39 o -12 18 0 20797.17 21591.03 577.59 o -10 18 0 945.91 505.30 251.96 o -8 18 0 13275.94 12928.48 422.21 o -6 18 0 44912.43 46680.92 836.60 o -4 18 0 43361.14 40942.33 767.21 o -2 18 0 4341.96 4381.29 294.13 o 0 18 0 9996.98 9796.66 377.57 o 2 18 0 28428.09 31237.68 669.60 o 4 18 0 26119.98 25140.23 1101.61 o 6 18 0 2757.07 3600.89 664.32 o 8 18 0 1321.80 1528.62 323.21 o 10 18 0 1914.06 1726.10 294.20 o 12 18 0 3928.58 4400.71 476.37 o 14 18 0 2415.09 2775.45 372.20 o 16 18 0 5457.23 5342.94 448.64 o 18 18 0 2275.40 2319.80 470.79 o -18 20 0 20.36 -471.02 895.06 o -16 20 0 2443.65 2738.10 396.05 o -14 20 0 9112.29 9736.72 539.98 o -12 20 0 10975.05 11314.52 736.89 o -10 20 0 5272.72 4000.88 390.73 o -8 20 0 2947.22 2994.55 263.79 o -6 20 0 32523.24 30772.84 686.30 o -4 20 0 26036.80 27518.46 639.84 o -2 20 0 5013.51 5104.78 305.65 o 0 20 0 4460.18 4239.64 313.87 o 2 20 0 11505.58 11910.57 429.21 o 4 20 0 14481.30 16183.75 616.77 o 6 20 0 15481.31 15879.50 618.01 o 8 20 0 278.15 -281.35 281.35 o 10 20 0 3216.59 2576.08 338.45 o 12 20 0 229.69 290.23 455.90 o 14 20 0 984.55 141.49 304.90 o 16 20 0 893.25 971.15 354.48 o 18 20 0 65.96 222.62 339.78 o -14 22 0 3296.43 3980.88 416.61 o -12 22 0 1676.33 1737.80 326.19 o -10 22 0 842.30 583.55 332.52 o -8 22 0 4926.11 4406.39 319.11 o -6 22 0 4379.00 4957.85 326.30 o -4 22 0 4862.03 4928.72 328.68 o -2 22 0 5455.09 5112.45 328.64 o 0 22 0 159.95 67.33 227.64 o 2 22 0 1020.95 1381.04 420.55 o 4 22 0 90.56 42.56 279.23 o 6 22 0 72.21 685.62 294.60 o 8 22 0 27.79 277.41 314.48 o 10 22 0 13.54 485.79 474.51 o 12 22 0 114.88 -147.78 297.72 o 14 22 0 142.78 593.22 353.40 o -12 24 0 526.75 56.32 345.91 o -10 24 0 1143.43 1624.57 386.23 o -8 24 0 231.23 498.15 319.54 o -6 24 0 2359.02 2043.83 285.55 o -4 24 0 1801.85 1931.40 551.73 o -2 24 0 508.48 -23.04 255.57 o 0 24 0 108.69 103.39 240.19 o 2 24 0 1817.82 1045.70 332.65 o 4 24 0 3496.09 3724.32 385.52 o 6 24 0 5566.91 4562.75 643.85 o 8 24 0 982.48 1206.57 331.71 o 10 24 0 7.41 -341.40 346.05 o 12 24 0 3630.88 4100.49 870.87 o -6 26 0 5587.43 5829.09 509.09 o -4 26 0 11462.10 11434.97 718.28 o -2 26 0 3700.12 3627.26 333.44 o 0 26 0 4.60 60.74 323.30 o 2 26 0 2355.15 2095.29 625.24 o 4 26 0 8568.72 9674.53 575.66 o 6 26 0 2701.32 3585.55 449.43 o -1 2 1 42305.23 37334.24 3054.37 o 1 2 1 108155.66 101971.28 2788.23 o -2 3 1 600.11 727.41 41.99 o 0 3 1 160890.72 163591.06 2457.98 o 2 3 1 28020.27 30566.65 275.18 o -3 4 1 148424.75 153786.36 1187.13 o -1 4 1 7797.56 7195.05 90.00 o 1 4 1 4.65 97.35 42.30 o 3 4 1 1346.97 1606.05 67.29 o -4 5 1 202475.39 203994.56 2129.01 o -2 5 1 20907.70 20306.33 203.14 o 0 5 1 18473.96 18358.06 172.34 o 2 5 1 1169.17 1092.07 83.18 o 4 5 1 27397.13 28263.96 281.63 o -5 6 1 13430.35 12408.35 177.92 o -3 6 1 95285.61 98727.78 743.87 o -1 6 1 207413.50 214518.56 1784.46 o 1 6 1 183077.72 179171.91 2302.50 o 3 6 1 607.12 723.22 77.21 o 5 6 1 27660.62 27745.56 290.81 o -6 7 1 76184.32 78222.88 681.73 o -4 7 1 122833.57 124297.63 1005.03 o -2 7 1 56723.39 57447.73 472.75 o 0 7 1 49348.65 52031.44 437.60 o 2 7 1 31182.30 31989.96 300.40 o 4 7 1 23331.71 21963.19 242.42 o 6 7 1 11.54 97.08 69.27 o -7 8 1 50702.62 51326.70 500.30 o -5 8 1 8171.19 8290.54 165.96 o -3 8 1 54337.71 57383.23 500.95 o -1 8 1 153919.28 150574.97 1097.07 o 1 8 1 89640.26 89807.76 720.80 o 3 8 1 36832.70 39885.18 386.56 o 5 8 1 3282.67 3149.41 115.82 o 7 8 1 32405.64 34018.76 364.00 o -8 9 1 32464.92 32635.20 375.27 o -6 9 1 62831.80 62040.43 584.71 o -4 9 1 44233.00 45146.29 361.88 o -2 9 1 11191.82 11098.60 154.55 o 0 9 1 44053.18 44569.93 372.73 o 2 9 1 5192.14 4711.86 113.92 o 4 9 1 17396.31 15700.95 212.25 o 6 9 1 21599.68 22422.83 312.50 o 8 9 1 30801.83 32758.23 369.60 o -9 10 1 10673.16 9810.72 296.81 o -7 10 1 13564.71 13658.38 265.19 o -5 10 1 26057.11 25436.45 252.02 o -3 10 1 8124.83 9211.54 151.52 o -1 10 1 22118.64 22362.65 238.09 o 1 10 1 2158.31 2423.57 140.26 o 3 10 1 49403.04 47754.90 459.25 o 5 10 1 8248.54 7399.56 170.53 o 7 10 1 695.86 329.40 112.97 o 9 10 1 2302.16 1915.96 118.39 o -10 11 1 2344.21 2896.53 145.36 o -8 11 1 2862.74 2356.58 127.35 o -6 11 1 2496.27 2063.19 93.61 o -4 11 1 29176.88 31099.35 345.15 o -2 11 1 43196.88 46201.78 409.17 o 0 11 1 82019.82 83305.45 639.60 o 2 11 1 25505.79 23499.05 275.36 o 4 11 1 3346.14 3269.13 110.27 o 6 11 1 26467.85 27066.01 369.75 o 8 11 1 12519.71 12280.93 251.47 o 10 11 1 9256.07 9116.58 235.25 o -11 12 1 8391.97 7615.58 198.33 o -9 12 1 161.56 115.92 111.50 o -7 12 1 7418.00 7797.86 151.50 o -5 12 1 9389.78 8382.79 142.43 o -3 12 1 53095.03 53481.31 470.30 o -1 12 1 88156.30 85365.86 665.29 o 1 12 1 147.93 88.07 105.85 o 3 12 1 34049.78 33963.73 341.83 o 5 12 1 20569.39 20918.31 274.99 o 7 12 1 51100.70 49568.24 661.66 o 9 12 1 21168.92 21560.64 351.76 o 11 12 1 2873.01 2405.34 202.34 o -12 13 1 2960.84 2924.32 271.79 o -10 13 1 6985.33 7631.43 204.67 o -8 13 1 3269.04 3026.62 131.85 o -6 13 1 377.04 468.33 103.39 o -4 13 1 23757.51 24027.06 284.84 o -2 13 1 18799.48 20165.40 251.22 o 0 13 1 18147.77 17802.55 232.63 o 2 13 1 26420.09 27637.28 324.22 o 4 13 1 2997.67 2896.01 109.29 o 6 13 1 21145.48 21149.49 354.33 o 8 13 1 21005.75 21327.00 578.54 o 10 13 1 0.23 -177.91 177.91 o 12 13 1 3066.53 4117.61 250.37 o -13 14 1 13385.35 12913.62 439.31 o -11 14 1 13397.96 14330.74 356.78 o -9 14 1 10801.82 11504.99 218.72 o -7 14 1 1467.17 1195.95 117.25 o -5 14 1 14398.38 13911.17 222.90 o -3 14 1 37344.64 36935.63 379.15 o -1 14 1 45989.13 46666.74 438.26 o 1 14 1 10271.56 10452.75 203.55 o 3 14 1 2456.33 1954.47 161.63 o 5 14 1 38026.19 39405.20 607.88 o 7 14 1 32935.61 33222.41 472.85 o 9 14 1 9038.35 8302.43 298.71 o 11 14 1 461.82 169.85 178.88 o 13 14 1 1654.55 1980.04 215.53 o -14 15 1 1658.51 2089.51 220.76 o -12 15 1 11386.66 12628.07 366.19 o -10 15 1 9724.24 8415.30 199.52 o -8 15 1 2832.54 2817.45 140.28 o -6 15 1 329.99 245.97 107.78 o -4 15 1 10072.05 9578.96 194.44 o -2 15 1 4437.66 4181.76 158.03 o 0 15 1 2041.83 1551.04 177.68 o 2 15 1 109.11 162.40 130.01 o 4 15 1 2321.09 1753.84 185.00 o 6 15 1 4981.59 5177.44 260.06 o 8 15 1 972.39 834.92 205.10 o 10 15 1 481.17 599.30 199.92 o 12 15 1 8.04 -111.86 179.61 o 14 15 1 11390.45 12602.46 457.68 o -15 16 1 190.46 48.92 202.05 o -13 16 1 2294.27 2429.69 210.96 o -11 16 1 4814.54 4981.94 212.26 o -9 16 1 3652.32 3488.70 154.13 o -7 16 1 8459.21 8814.15 200.96 o -5 16 1 585.97 896.23 121.32 o -3 16 1 11356.73 11105.20 234.89 o -1 16 1 7920.26 7344.88 220.99 o 1 16 1 12154.17 12911.15 283.72 o 3 16 1 3894.30 3933.00 232.81 o 5 16 1 1022.76 954.81 189.15 o 7 16 1 5072.09 4606.52 257.61 o 9 16 1 3487.94 3556.41 242.43 o 11 16 1 881.52 795.59 206.07 o 13 16 1 7279.50 6837.18 502.80 o 15 16 1 2280.72 2305.38 238.38 o -16 17 1 1118.84 1005.03 224.03 o -14 17 1 6802.40 7152.42 282.06 o -12 17 1 10308.99 10312.97 289.31 o -10 17 1 6291.48 6011.67 201.95 o -8 17 1 219.34 213.30 115.61 o -6 17 1 16983.78 16568.53 296.71 o -4 17 1 20055.25 20584.16 363.66 o -2 17 1 364.94 280.23 143.70 o 0 17 1 8154.39 7549.69 235.05 o 2 17 1 5710.20 5811.38 294.32 o 4 17 1 5382.70 5819.35 280.70 o 6 17 1 3164.99 2892.78 248.81 o 8 17 1 5012.45 5165.78 342.26 o 10 17 1 114.67 76.23 183.05 o 12 17 1 263.15 462.30 200.16 o 14 17 1 271.80 438.02 210.64 o 16 17 1 24.07 100.64 207.83 o -17 18 1 56.54 90.36 190.56 o -15 18 1 60.36 288.84 170.68 o -13 18 1 3.53 -67.13 167.44 o -11 18 1 20.89 136.46 201.59 o -9 18 1 188.75 -120.26 149.40 o -7 18 1 4214.57 3871.05 195.05 o -5 18 1 10553.66 10589.31 277.00 o -3 18 1 8406.84 8357.79 251.25 o -1 18 1 168.46 74.78 155.40 o 1 18 1 5273.57 4969.86 224.16 o 3 18 1 222.88 144.76 187.60 o 5 18 1 2149.14 1805.13 291.15 o 7 18 1 14320.82 14287.01 426.52 o 9 18 1 1193.03 1112.54 290.68 o 11 18 1 2703.09 2698.30 246.27 o 13 18 1 7107.61 7091.86 388.91 o 15 18 1 3072.55 3405.11 270.97 o 17 18 1 6327.95 5946.92 325.89 o -18 19 1 1571.21 1264.35 212.70 o -16 19 1 519.73 679.84 186.05 o -14 19 1 2212.36 2518.32 228.14 o -12 19 1 5218.30 5299.68 300.48 o -10 19 1 3353.05 3529.28 267.82 o -8 19 1 1578.62 1728.50 163.63 o -6 19 1 5664.83 5126.94 215.09 o -4 19 1 2126.14 2256.88 182.75 o -2 19 1 435.34 319.02 151.89 o 0 19 1 9858.55 9220.03 271.96 o 2 19 1 27516.28 27068.48 439.73 o 4 19 1 4932.72 5440.44 285.26 o 6 19 1 5207.21 5267.47 291.59 o 8 19 1 6257.74 5255.39 288.24 o 10 19 1 1447.03 1619.10 247.10 o 12 19 1 3.40 -172.81 324.99 o 14 19 1 3326.96 3337.45 265.26 o 16 19 1 3765.18 3301.23 283.13 o 18 19 1 176.15 543.44 236.58 o -17 20 1 505.69 336.47 238.73 o -15 20 1 495.32 1026.81 239.08 o -13 20 1 1180.26 1262.44 236.89 o -11 20 1 4636.65 4825.39 293.27 o -9 20 1 191.21 -158.73 158.73 o -7 20 1 4906.29 5103.28 226.21 o -5 20 1 1778.61 2029.70 182.39 o -3 20 1 12032.22 11848.62 299.63 o -1 20 1 7971.57 8451.48 267.45 o 1 20 1 466.87 433.36 151.42 o 3 20 1 4077.75 3702.36 265.91 o 5 20 1 12316.43 12039.57 389.13 o 7 20 1 8628.68 8780.24 349.61 o 9 20 1 1698.62 2043.47 241.16 o 11 20 1 674.12 193.68 207.35 o 13 20 1 1181.59 755.88 230.72 o 15 20 1 2162.55 2851.04 269.87 o 17 20 1 840.44 998.92 259.64 o -16 21 1 862.23 1468.39 256.75 o -14 21 1 1040.21 1259.90 308.37 o -12 21 1 662.46 686.83 221.52 o -10 21 1 267.33 179.18 208.63 o -8 21 1 4402.93 4121.24 244.73 o -6 21 1 6793.77 6666.55 248.41 o -4 21 1 1611.02 1715.94 180.78 o -2 21 1 70.69 -137.20 137.20 o 0 21 1 5954.27 6057.17 264.08 o 2 21 1 7072.92 6842.53 317.47 o 4 21 1 2066.31 1762.98 231.41 o 6 21 1 268.05 513.02 208.66 o 8 21 1 6050.95 6581.15 325.64 o 10 21 1 4323.69 5228.21 295.17 o 12 21 1 20.27 -152.45 243.60 o 14 21 1 727.34 913.55 340.03 o 16 21 1 1786.09 1516.16 263.10 o -15 22 1 682.24 1052.13 256.39 o -13 22 1 2820.23 2388.24 272.88 o -11 22 1 2056.05 2270.47 258.80 o -9 22 1 674.23 449.94 222.44 o -7 22 1 75.70 -60.59 183.40 o -5 22 1 2033.34 1777.92 185.18 o -3 22 1 5839.27 5607.93 238.68 o -1 22 1 2153.95 2214.52 199.75 o 1 22 1 2770.26 2522.37 195.48 o 3 22 1 1.57 -120.46 195.55 o 5 22 1 2363.25 2686.97 242.66 o 7 22 1 4763.48 4688.02 286.12 o 9 22 1 1041.01 1377.66 369.58 o 11 22 1 402.28 581.58 275.32 o 13 22 1 381.93 477.26 221.43 o 15 22 1 89.47 241.20 227.22 o -14 23 1 7.12 134.20 362.59 o -12 23 1 1083.26 1255.99 246.07 o -10 23 1 1374.13 947.75 228.66 o -8 23 1 1566.20 1368.19 216.13 o -6 23 1 104.04 255.28 165.88 o -4 23 1 113.82 -96.74 174.46 o -2 23 1 228.12 40.29 160.24 o 0 23 1 2060.67 1843.35 242.06 o 2 23 1 604.31 808.79 216.25 o 4 23 1 424.54 415.58 203.31 o 6 23 1 3047.10 2780.49 256.18 o 8 23 1 2379.91 2521.06 338.42 o 10 23 1 2077.91 2037.07 239.68 o 12 23 1 47.06 -166.04 217.11 o 14 23 1 686.45 1271.77 259.78 o -11 24 1 50.94 355.70 264.63 o -9 24 1 223.14 180.81 241.46 o -7 24 1 959.30 832.03 214.20 o -5 24 1 1549.69 1487.31 190.35 o -3 24 1 3.35 -189.74 189.74 o -1 24 1 451.37 216.47 170.51 o 1 24 1 979.93 812.04 219.08 o 3 24 1 1092.63 1136.81 217.65 o 5 24 1 2428.02 1726.49 255.16 o 7 24 1 459.55 182.08 223.85 o 9 24 1 166.42 283.05 236.00 o 11 24 1 674.48 358.77 246.68 o -10 25 1 3092.41 3286.61 305.98 o -8 25 1 575.73 -12.81 255.58 o -6 25 1 466.24 271.85 219.56 o -4 25 1 2951.88 3401.71 234.62 o -2 25 1 995.25 1460.10 206.93 o 0 25 1 94.75 -53.44 192.14 o 2 25 1 284.95 18.83 248.11 o 4 25 1 452.84 558.82 225.01 o 6 25 1 333.47 183.38 250.08 o 8 25 1 32.75 222.95 298.67 o 10 25 1 2.60 29.90 244.60 o -7 26 1 1074.50 1399.74 287.06 o -5 26 1 2233.32 2569.76 299.74 o -3 26 1 899.23 1298.03 237.45 o -1 26 1 61.14 -17.14 216.43 o 1 26 1 391.41 100.90 326.60 o 3 26 1 1952.55 2166.59 271.00 o 5 26 1 2214.02 2356.77 290.03 o 7 26 1 577.39 111.58 298.94 o 0 27 1 48.69 -572.89 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