# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ap09a in C2/c (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 886.24 _exptl_crystal_F_000 3776.00 _reflns_d_resolution_high 0.7075 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 21.8834 _cell_length_b 17.1060 _cell_length_c 18.4776 _cell_angle_alpha 90.000 _cell_angle_beta 107.766 _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 2 0 0 150603.08 180206.61 4883.33 o 4 0 0 204435.13 249153.05 6802.92 o 6 0 0 168200.75 199794.23 4710.88 o 8 0 0 19628.70 25607.22 644.84 o 10 0 0 75959.36 85879.12 2167.64 o 12 0 0 30116.31 30009.10 727.18 o 14 0 0 152910.08 178211.92 3635.13 o 16 0 0 9641.98 11223.60 414.96 o 18 0 0 18785.41 18852.92 578.37 o 20 0 0 2841.08 3067.99 532.79 o 22 0 0 16445.83 16126.01 673.63 o 24 0 0 42619.88 46770.47 1378.88 o 26 0 0 353.39 727.74 265.41 o 28 0 0 1658.20 1071.99 283.57 o 3 1 0 99530.20 117834.87 1756.31 o 5 1 0 80227.34 101219.89 1360.88 o 7 1 0 193773.06 236772.23 3147.01 o 9 1 0 14563.79 16333.87 285.87 o 11 1 0 43792.89 52494.50 769.91 o 13 1 0 788.91 878.43 98.16 o 15 1 0 79899.78 89912.68 1362.75 o 17 1 0 74892.30 82398.75 1277.56 o 19 1 0 38814.43 41291.40 837.51 o 21 1 0 32302.74 35609.93 765.73 o 23 1 0 8093.42 8437.04 347.14 o 25 1 0 26111.09 28622.04 694.18 o 27 1 0 41.11 16.10 161.36 o 29 1 0 18213.02 18924.84 561.72 o 0 2 0 784063.06 645033.13 26863.94 o 2 2 0 104136.55 112025.04 3898.03 o 4 2 0 23.87 74.20 36.28 o 6 2 0 66287.84 84502.25 1214.18 o 8 2 0 8566.73 11462.54 216.32 o 10 2 0 8076.18 10136.42 270.97 o 12 2 0 84017.58 96941.26 1356.70 o 14 2 0 125316.60 142539.81 1968.52 o 16 2 0 4762.09 4581.80 189.10 o 18 2 0 12767.71 14337.72 466.75 o 20 2 0 261.12 249.06 138.02 o 22 2 0 27772.45 31651.47 715.16 o 24 2 0 41177.62 44107.53 932.92 o 26 2 0 751.12 902.46 264.67 o 28 2 0 1296.66 1556.31 217.86 o 1 3 0 192871.00 167180.17 3951.76 o 3 3 0 88630.89 97256.77 2607.44 o 5 3 0 32045.49 35944.66 540.66 o 7 3 0 11916.87 14321.71 260.51 o 9 3 0 11792.61 11765.17 227.36 o 11 3 0 64796.14 72408.10 1029.63 o 13 3 0 8465.45 8826.61 220.24 o 15 3 0 136853.25 153253.83 2114.00 o 17 3 0 28281.11 32753.87 594.48 o 19 3 0 3008.87 2830.06 187.77 o 21 3 0 15422.82 16549.76 464.93 o 23 3 0 1918.56 1815.24 207.56 o 25 3 0 20417.69 21802.43 581.98 o 27 3 0 141.23 322.98 178.10 o 29 3 0 7961.71 8826.49 478.95 o 0 4 0 99448.73 82967.11 2428.86 o 2 4 0 21828.44 21360.37 484.23 o 4 4 0 56608.87 51573.36 1152.28 o 6 4 0 6934.23 6327.06 189.55 o 8 4 0 728.46 715.48 65.64 o 10 4 0 138549.98 142396.94 2048.88 o 12 4 0 20463.55 22043.79 381.63 o 14 4 0 200114.64 222809.13 3014.87 o 16 4 0 2545.37 2953.18 152.67 o 18 4 0 1901.62 1716.18 150.60 o 20 4 0 7822.41 7305.72 304.59 o 22 4 0 7494.49 7222.19 315.41 o 24 4 0 12756.64 13460.82 435.60 o 26 4 0 13568.39 13612.59 454.45 o 28 4 0 5941.86 5324.26 313.65 o 1 5 0 6452.18 4426.65 188.37 o 3 5 0 46925.60 42598.53 1256.32 o 5 5 0 28249.48 29865.61 778.21 o 7 5 0 11470.25 13186.09 227.11 o 9 5 0 3999.33 5426.80 222.99 o 11 5 0 41304.70 43926.14 695.33 o 13 5 0 17813.11 20779.63 375.97 o 15 5 0 8495.92 9919.53 265.73 o 17 5 0 2324.12 2966.81 167.85 o 19 5 0 15632.95 16262.65 382.52 o 21 5 0 889.05 365.34 154.07 o 23 5 0 422.28 342.48 163.57 o 25 5 0 13559.36 14710.78 574.04 o 27 5 0 776.58 1022.40 222.67 o 0 6 0 50104.44 42327.34 1549.14 o 2 6 0 24648.13 23703.14 888.29 o 4 6 0 74744.65 72227.51 1885.05 o 6 6 0 162.28 378.89 57.57 o 8 6 0 46933.39 47579.61 724.24 o 10 6 0 76359.10 82638.91 1143.66 o 12 6 0 64.37 -37.43 67.40 o 14 6 0 32512.00 34999.14 566.93 o 16 6 0 1684.50 1862.33 130.10 o 18 6 0 3340.24 3478.75 184.50 o 20 6 0 31540.11 32390.63 773.80 o 22 6 0 737.89 325.06 171.90 o 24 6 0 3415.03 3487.01 273.81 o 26 6 0 20952.15 20738.87 620.08 o 28 6 0 30303.12 29913.91 799.55 o 1 7 0 57291.70 48537.94 1232.54 o 3 7 0 67999.80 66892.45 2614.99 o 5 7 0 51871.97 44430.65 1206.91 o 7 7 0 20519.19 21034.96 478.44 o 9 7 0 23.41 86.08 69.79 o 11 7 0 57191.05 58102.70 834.28 o 13 7 0 5410.66 5592.12 187.76 o 15 7 0 23.72 -14.84 86.77 o 17 7 0 11461.35 11323.02 320.03 o 19 7 0 39270.87 42625.42 1230.59 o 21 7 0 7638.77 7364.31 389.64 o 23 7 0 5671.52 5550.04 539.83 o 25 7 0 15048.12 15368.35 510.95 o 27 7 0 99.09 -190.92 196.80 o 0 8 0 21703.56 19667.92 665.55 o 2 8 0 92622.22 82714.59 2053.44 o 4 8 0 138031.48 135591.05 3301.79 o 6 8 0 729.51 430.26 76.14 o 8 8 0 1161.84 1276.71 101.23 o 10 8 0 69081.21 67685.75 1101.75 o 12 8 0 14123.82 15105.59 383.16 o 14 8 0 11505.97 11269.80 293.95 o 16 8 0 4267.17 4340.10 196.42 o 18 8 0 777.18 993.26 144.64 o 20 8 0 14003.68 14102.66 449.55 o 22 8 0 737.04 727.51 176.51 o 24 8 0 139.77 -10.25 183.04 o 26 8 0 11317.86 10187.88 486.20 o 1 9 0 171.96 42.26 72.51 o 3 9 0 1136.95 980.23 203.10 o 5 9 0 36925.96 34866.55 1686.85 o 7 9 0 7741.36 7064.90 233.91 o 9 9 0 10245.56 9473.08 266.76 o 11 9 0 37383.63 37869.28 1103.17 o 13 9 0 11635.57 12490.63 343.87 o 15 9 0 8848.18 7821.30 360.46 o 17 9 0 29626.55 31036.15 1110.73 o 19 9 0 37792.62 38428.95 1052.29 o 21 9 0 2138.79 1494.68 255.16 o 23 9 0 1640.10 1200.71 339.48 o 25 9 0 4697.25 3790.76 561.70 o 27 9 0 737.53 753.71 341.87 o 0 10 0 32643.30 25676.41 1373.47 o 2 10 0 36717.82 34541.95 956.83 o 4 10 0 56412.68 52510.17 1585.99 o 6 10 0 279.09 493.07 115.55 o 8 10 0 12185.17 11645.69 329.52 o 10 10 0 9548.40 9196.01 344.95 o 12 10 0 264.37 269.17 128.81 o 14 10 0 6747.03 5780.27 256.70 o 16 10 0 4916.41 5036.98 340.71 o 18 10 0 4080.89 3419.03 288.89 o 20 10 0 19133.96 17918.68 880.12 o 22 10 0 4381.21 4329.91 443.16 o 24 10 0 742.62 660.65 317.55 o 26 10 0 5498.84 4433.85 541.30 o 1 11 0 6715.90 6099.39 281.24 o 3 11 0 21950.35 21525.51 875.25 o 5 11 0 179602.41 171975.98 4204.89 o 7 11 0 7.93 -64.53 145.10 o 9 11 0 13102.02 12377.84 880.70 o 11 11 0 18005.91 16727.86 635.76 o 13 11 0 10178.95 11197.54 519.77 o 15 11 0 170.97 303.40 178.36 o 17 11 0 18539.08 20393.74 1168.60 o 19 11 0 20869.52 20970.13 670.73 o 21 11 0 1343.89 853.01 231.09 o 23 11 0 403.58 653.02 295.07 o 25 11 0 709.50 754.12 320.44 o 0 12 0 1504.94 1404.59 337.59 o 2 12 0 38228.99 35250.82 1015.27 o 4 12 0 8882.11 8870.78 699.63 o 6 12 0 3203.29 3456.96 267.41 o 8 12 0 17879.86 16216.55 663.55 o 10 12 0 1729.44 1284.56 216.68 o 12 12 0 12117.38 11635.81 529.76 o 14 12 0 4700.89 4545.73 352.29 o 16 12 0 8027.38 8185.80 1294.16 o 18 12 0 8463.06 8452.69 624.47 o 20 12 0 4221.65 4863.22 794.66 o 22 12 0 12575.51 12035.29 2262.37 o 24 12 0 712.28 614.86 511.57 o 1 13 0 16458.45 15753.77 760.80 o 3 13 0 37145.12 34533.59 1316.07 o 5 13 0 14155.51 15181.11 672.70 o 7 13 0 10644.69 9630.06 461.87 o 9 13 0 2609.86 2942.12 291.80 o 11 13 0 2815.14 3044.41 294.63 o 13 13 0 9683.77 10137.01 561.29 o 15 13 0 9.16 -95.03 248.72 o 17 13 0 5280.99 4730.68 746.23 o 19 13 0 5272.33 5030.62 660.07 o 21 13 0 1304.29 1091.74 319.59 o 23 13 0 1618.73 2672.95 685.13 o 0 14 0 6659.42 6687.40 699.39 o 2 14 0 127.97 7.70 187.97 o 4 14 0 680.75 470.77 246.85 o 6 14 0 19383.39 18155.55 868.57 o 8 14 0 33222.53 32366.84 1100.83 o 10 14 0 246.46 251.36 190.91 o 12 14 0 1308.37 1354.87 242.01 o 14 14 0 1882.64 2007.20 280.67 o 16 14 0 10213.02 12284.12 1012.47 o 18 14 0 3056.69 2832.66 564.37 o 20 14 0 3898.05 4211.61 452.60 o 22 14 0 2455.27 1941.86 398.71 o 1 15 0 430.46 641.44 257.06 o 3 15 0 220.97 -105.89 174.78 o 5 15 0 12034.51 11576.09 690.04 o 7 15 0 621.08 559.09 233.63 o 9 15 0 73422.09 74443.30 3220.41 o 11 15 0 31207.35 28837.95 1960.76 o 13 15 0 3833.15 3869.76 630.30 o 15 15 0 5093.09 6141.11 565.49 o 17 15 0 14.39 499.46 331.10 o 19 15 0 592.77 606.82 302.72 o 21 15 0 3140.89 2562.03 417.76 o 23 15 0 4845.82 6572.81 955.74 o 0 16 0 1969.15 2592.35 557.92 o 2 16 0 3540.75 3702.05 436.61 o 4 16 0 26317.00 25612.53 1147.81 o 6 16 0 11311.88 11909.32 727.22 o 8 16 0 22578.38 22616.40 1066.34 o 10 16 0 18425.18 18931.88 959.01 o 12 16 0 644.64 514.98 335.12 o 14 16 0 4631.91 2848.18 731.34 o 16 16 0 2449.45 1409.10 662.49 o 18 16 0 53.39 -314.89 499.91 o 20 16 0 365.79 124.96 386.66 o 22 16 0 501.80 346.11 535.61 o 1 17 0 963.42 892.58 402.31 o 3 17 0 3530.75 2940.97 416.03 o 5 17 0 23.46 -30.75 301.51 o 7 17 0 9368.72 9381.72 680.23 o 9 17 0 18534.85 18209.95 1815.03 o 11 17 0 21781.42 21000.60 1058.86 o 13 17 0 26987.36 30168.87 3645.92 o 15 17 0 9953.02 7612.81 1029.53 o 17 17 0 40.25 -393.76 500.79 o 19 17 0 1354.72 1452.32 719.79 o 0 18 0 213.99 205.48 414.94 o 2 18 0 3081.07 3060.41 457.16 o 4 18 0 10434.25 11226.35 763.48 o 6 18 0 34585.73 34435.77 1684.28 o 8 18 0 18282.61 18578.06 1639.97 o 10 18 0 4072.19 3719.72 670.72 o 12 18 0 690.87 691.11 329.43 o 14 18 0 4781.84 4130.14 858.26 o 16 18 0 0.68 368.65 554.78 o 18 18 0 305.25 -505.09 505.09 o 1 19 0 244.18 703.78 580.79 o 3 19 0 1310.94 1709.27 416.49 o 5 19 0 467.05 607.82 324.55 o 7 19 0 368.84 214.30 290.50 o 9 19 0 5106.19 5624.94 598.51 o 11 19 0 21286.71 22942.69 1186.58 o 13 19 0 13934.89 12833.12 1315.26 o 15 19 0 266.17 396.15 596.20 o 17 19 0 562.65 -267.66 585.23 o 0 20 0 13027.14 18156.46 1485.33 o 2 20 0 1.43 350.40 322.48 o 4 20 0 23262.23 27239.80 1338.00 o 6 20 0 12779.28 14211.21 2209.80 o 8 20 0 983.29 826.83 418.27 o 10 20 0 2961.75 2881.96 508.73 o 12 20 0 1222.88 824.27 628.12 o 14 20 0 2929.20 2657.28 826.32 o 16 20 0 30.64 -533.41 533.41 o 1 21 0 7401.43 8451.87 763.52 o 3 21 0 1326.30 1013.38 402.25 o 5 21 0 945.88 85.42 523.23 o 7 21 0 486.90 515.51 356.72 o 9 21 0 628.20 512.14 528.25 o 11 21 0 4288.97 3814.72 592.20 o 13 21 0 4801.50 4498.99 971.00 o 0 22 0 7216.70 9889.79 1203.02 o 2 22 0 44.36 532.42 392.05 o 4 22 0 234.47 6.44 351.74 o 6 22 0 198.40 234.25 358.74 o 8 22 0 9.77 -104.32 360.36 o 10 22 0 105.31 116.08 354.38 o 12 22 0 2335.42 822.50 675.28 o 1 23 0 1670.70 1546.97 467.98 o 3 23 0 886.74 1464.64 481.42 o 5 23 0 288.31 -50.46 365.32 o 7 23 0 3281.09 2801.86 571.58 o 0 24 0 15204.18 16059.59 1581.70 o 2 24 0 865.27 1081.15 546.57 o -29 1 1 503.89 724.80 184.47 o -27 1 1 760.98 1003.07 215.79 o -25 1 1 228.10 186.69 169.97 o -23 1 1 351.90 420.86 223.30 o -21 1 1 1822.48 2218.05 225.70 o -19 1 1 2997.19 2822.20 199.16 o -17 1 1 2003.46 2601.53 157.09 o -15 1 1 5779.91 6530.12 215.23 o -13 1 1 13502.01 14843.11 308.72 o -11 1 1 21.15 -1.27 57.32 o -9 1 1 31430.97 35731.55 530.27 o -7 1 1 161212.94 191892.61 2552.62 o -5 1 1 9310.03 9916.08 194.49 o -3 1 1 17214.07 14121.77 274.20 o 1 1 1 160.83 49.27 189.94 o 3 1 1 4806.33 4726.97 111.82 o 5 1 1 68474.91 84957.95 1155.80 o 7 1 1 16055.20 21437.41 344.32 o 9 1 1 97709.90 117430.09 1608.08 o 11 1 1 39189.64 43408.52 695.32 o 13 1 1 1038.39 2213.06 131.99 o 15 1 1 1015.65 784.37 117.60 o 17 1 1 8262.93 10135.81 292.61 o 19 1 1 3545.02 3589.09 206.48 o 21 1 1 4320.00 5046.13 267.35 o 23 1 1 510.81 498.95 171.38 o 25 1 1 878.83 972.10 199.57 o 27 1 1 9.56 105.50 173.59 o 29 1 1 242.05 168.04 240.56 o -28 2 1 2250.47 2243.73 233.13 o -26 2 1 6615.76 6401.08 352.51 o -24 2 1 1687.98 1799.30 250.99 o -22 2 1 295.68 103.62 150.68 o -20 2 1 328.10 39.70 135.41 o -18 2 1 28194.27 31483.79 670.38 o -16 2 1 20560.93 22737.47 440.98 o -14 2 1 6629.91 8242.25 216.42 o -12 2 1 17072.47 17878.13 321.28 o -10 2 1 26949.71 29913.23 462.31 o -8 2 1 882.39 582.42 61.26 o -6 2 1 53599.54 62673.83 967.54 o -4 2 1 4984.27 6521.87 184.95 o -2 2 1 8667.86 8446.84 301.32 o 0 2 1 91869.07 90144.05 3172.67 o 2 2 1 77377.15 86405.48 2297.92 o 4 2 1 10857.00 11907.81 212.36 o 6 2 1 112454.76 130528.53 1755.51 o 8 2 1 28.76 65.78 57.81 o 10 2 1 18979.48 21605.80 367.37 o 12 2 1 27732.39 33796.59 541.37 o 14 2 1 4266.63 5551.28 200.11 o 16 2 1 3982.27 4701.26 228.01 o 18 2 1 5099.79 5844.87 226.52 o 20 2 1 3095.76 3286.48 226.28 o 22 2 1 1646.34 1557.29 198.03 o 24 2 1 9101.80 9185.33 368.53 o 26 2 1 12097.66 11902.07 425.81 o 28 2 1 6491.54 6799.39 344.76 o -29 3 1 14374.27 13394.71 477.57 o -27 3 1 4778.81 5209.28 303.90 o -25 3 1 168.71 135.60 166.35 o -23 3 1 3027.95 3404.65 239.21 o -21 3 1 16762.70 17957.13 483.24 o -19 3 1 859.70 717.71 147.55 o -17 3 1 13276.41 14045.84 335.99 o -15 3 1 102886.07 119579.98 1668.60 o -13 3 1 54250.53 60509.93 883.78 o -11 3 1 79086.72 86626.45 1207.85 o -9 3 1 36111.09 37307.44 621.90 o -7 3 1 63847.19 73126.45 1233.89 o -5 3 1 6183.16 7194.21 279.95 o -3 3 1 15125.43 12242.91 361.98 o -1 3 1 4241.60 5474.27 153.32 o 1 3 1 367.50 27.55 65.98 o 3 3 1 346900.94 384806.03 5722.26 o 5 3 1 7758.79 8449.06 175.53 o 7 3 1 458473.78 524754.44 6909.50 o 9 3 1 125260.69 143548.81 1948.66 o 11 3 1 3161.01 3968.80 138.13 o 13 3 1 126637.16 140759.67 1943.77 o 15 3 1 12004.85 15760.00 333.74 o 17 3 1 4941.96 5172.50 210.53 o 19 3 1 22461.60 25278.13 586.64 o 21 3 1 22558.77 23293.62 576.90 o 23 3 1 8809.66 8786.79 357.21 o 25 3 1 404.76 403.52 206.36 o 27 3 1 511.51 619.99 183.74 o -28 4 1 9886.46 10843.10 456.81 o -26 4 1 14488.90 13796.65 546.21 o -24 4 1 609.36 492.57 170.59 o -22 4 1 1817.67 1453.84 192.61 o -20 4 1 110.39 -26.87 127.17 o -18 4 1 24526.67 26643.22 548.85 o -16 4 1 47398.91 51696.01 839.10 o -14 4 1 112.87 42.12 75.88 o -12 4 1 39564.58 42846.11 750.61 o -10 4 1 45020.12 44595.34 690.04 o -8 4 1 16197.99 17666.26 426.45 o -6 4 1 143466.13 141502.47 2759.02 o -4 4 1 26633.55 29614.85 693.69 o -2 4 1 25459.94 23798.01 657.94 o 0 4 1 25189.33 26735.93 626.47 o 2 4 1 264454.09 264530.91 4748.51 o 4 4 1 17362.94 18533.81 433.33 o 6 4 1 121545.35 128262.66 1876.14 o 8 4 1 145285.81 156688.30 2226.84 o 10 4 1 1989.65 1601.27 94.32 o 12 4 1 114.15 123.68 72.76 o 14 4 1 2419.90 2786.83 142.45 o 16 4 1 11158.27 13236.28 308.66 o 18 4 1 1325.35 1435.24 145.32 o 20 4 1 10979.58 10768.10 338.81 o 22 4 1 145.91 -12.63 151.22 o 24 4 1 12764.47 13977.59 448.06 o 26 4 1 18218.43 18607.55 613.12 o 28 4 1 15670.91 15536.96 524.05 o -29 5 1 9783.96 9037.67 443.89 o -27 5 1 13752.53 13293.58 508.37 o -25 5 1 4017.89 4675.01 311.89 o -23 5 1 8566.42 8329.21 372.82 o -21 5 1 10973.61 11779.90 419.75 o -19 5 1 83.77 48.17 107.85 o -17 5 1 38479.09 43222.30 736.84 o -15 5 1 47069.62 51295.02 781.79 o -13 5 1 29407.38 31174.16 504.39 o -11 5 1 77299.02 83135.24 1150.98 o -9 5 1 170016.00 180270.81 2949.00 o -7 5 1 3825.18 5309.10 199.21 o -5 5 1 90367.41 88587.61 2027.53 o -3 5 1 20954.71 22605.97 519.06 o -1 5 1 43590.56 38596.09 822.04 o 1 5 1 12846.37 11647.71 313.05 o 3 5 1 18947.93 18875.33 573.88 o 5 5 1 40045.77 42374.36 999.67 o 7 5 1 126527.55 130202.01 1853.66 o 9 5 1 211524.59 223562.42 3158.40 o 11 5 1 19937.48 20123.36 357.58 o 13 5 1 3146.91 4726.73 178.69 o 15 5 1 2758.87 2715.40 146.60 o 17 5 1 8102.24 8633.11 249.78 o 19 5 1 3680.72 3533.35 194.66 o 21 5 1 48670.91 50785.23 1130.39 o 23 5 1 24420.54 26761.37 647.57 o 25 5 1 6767.13 6700.07 328.37 o 27 5 1 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