# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' AN552HM in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 507.70 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8107 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 17.8126 _cell_length_b 7.0799 _cell_length_c 15.5765 _cell_angle_alpha 90.000 _cell_angle_beta 103.332 _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 79610.34 88485.66 4053.91 o 4 0 0 77183.95 87093.49 3350.07 o 6 0 0 139003.84 152946.67 5885.78 o 8 0 0 108914.26 113422.43 4385.28 o 10 0 0 87866.24 91240.84 3547.06 o 12 0 0 49971.90 53618.88 1719.37 o 14 0 0 18920.30 20350.30 692.75 o 16 0 0 46849.09 51547.24 3205.63 o 18 0 0 44327.66 50681.96 3184.10 o 20 0 0 22545.87 25892.01 1766.81 o 1 1 0 84074.02 89361.30 1981.34 o 3 1 0 101803.41 104009.96 3421.85 o 5 1 0 67268.99 68200.17 1512.72 o 7 1 0 66113.15 68963.97 1540.68 o 9 1 0 92253.23 96752.79 2159.70 o 11 1 0 56189.87 60852.90 1370.03 o 13 1 0 47868.13 50876.75 1294.40 o 15 1 0 9269.27 9300.73 317.89 o 17 1 0 40610.13 42479.05 1494.91 o 19 1 0 19419.65 20219.92 1003.08 o 21 1 0 14183.15 15710.18 840.49 o 2 2 0 1382.07 1877.71 93.99 o 4 2 0 47022.78 46343.83 1293.06 o 6 2 0 56956.38 54932.23 1897.40 o 8 2 0 19466.92 18294.02 482.04 o 10 2 0 17961.33 18349.88 489.79 o 12 2 0 29355.59 27529.44 813.46 o 14 2 0 13122.91 13255.95 461.34 o 16 2 0 15643.80 15646.25 595.43 o 18 2 0 8785.32 9342.04 338.74 o 20 2 0 4576.58 4820.89 285.93 o 1 3 0 26777.64 27409.96 684.93 o 3 3 0 45211.65 47866.63 1077.91 o 5 3 0 46651.13 47866.38 1083.62 o 7 3 0 17005.19 16227.85 433.14 o 9 3 0 9112.19 8466.62 405.25 o 11 3 0 4758.61 4555.21 181.83 o 13 3 0 31863.97 30216.14 900.65 o 15 3 0 15486.70 14884.46 483.06 o 17 3 0 10677.24 10718.61 380.34 o 19 3 0 2271.86 2738.97 292.75 o 0 4 0 33195.37 35999.10 1477.76 o 2 4 0 27761.98 28222.19 648.82 o 4 4 0 102223.04 110952.88 2475.41 o 6 4 0 53047.59 54766.04 1568.14 o 8 4 0 24854.10 23985.86 723.18 o 10 4 0 20984.83 19758.05 692.40 o 12 4 0 46550.58 44068.92 1299.53 o 14 4 0 25674.46 24648.37 761.80 o 16 4 0 15102.73 14025.05 473.41 o 18 4 0 11734.72 11430.09 414.11 o 1 5 0 58983.93 61863.70 1391.03 o 3 5 0 45455.72 47280.30 1078.92 o 5 5 0 47739.13 49304.25 1421.62 o 7 5 0 43308.40 42924.44 1258.48 o 9 5 0 56415.27 55798.07 1616.53 o 11 5 0 22788.29 22011.66 687.42 o 13 5 0 28665.23 26665.89 824.52 o 15 5 0 24773.02 23015.17 730.82 o 17 5 0 16912.75 15903.94 630.14 o 0 6 0 36597.64 38900.68 1273.70 o 2 6 0 32198.99 33148.11 974.87 o 4 6 0 24460.48 24325.96 739.09 o 6 6 0 12290.94 12465.06 419.24 o 8 6 0 30497.54 31259.58 950.73 o 10 6 0 20542.63 21342.49 764.80 o 12 6 0 21465.06 20130.00 648.79 o 14 6 0 9553.03 8857.34 342.90 o 1 7 0 16072.69 18552.88 1285.59 o 3 7 0 8092.13 8298.21 304.06 o 5 7 0 6460.19 6638.12 263.50 o 7 7 0 6112.48 6603.65 273.02 o 9 7 0 20661.13 20695.93 673.61 o 11 7 0 5866.01 6223.76 272.19 o 0 8 0 7206.43 8431.84 739.52 o 2 8 0 8596.46 9648.51 747.17 o 4 8 0 5864.16 6461.06 481.94 o 6 8 0 4144.94 4550.38 325.61 o 8 8 0 12171.29 11437.42 506.15 o -21 1 1 1197.48 1333.30 216.19 o -19 1 1 336.60 399.71 131.86 o -17 1 1 871.32 757.80 111.80 o -15 1 1 464.85 507.17 63.65 o -13 1 1 11298.17 11694.89 330.22 o -11 1 1 7672.99 7548.94 194.76 o -9 1 1 3.74 19.30 15.97 o -7 1 1 2.91 4.99 13.43 o -5 1 1 11549.15 12264.09 285.71 o -3 1 1 1188.74 1393.09 61.79 o -1 1 1 483.28 428.65 24.66 o 1 1 1 248.63 136.38 13.86 o 3 1 1 1.93 -21.58 14.39 o 5 1 1 22282.89 23417.06 533.42 o 7 1 1 16734.88 18004.22 419.66 o 9 1 1 3263.03 3448.71 100.80 o 11 1 1 1117.19 1282.58 57.83 o 13 1 1 114.72 58.17 37.84 o 15 1 1 5018.76 5194.63 206.86 o 17 1 1 3027.16 3188.58 209.89 o 19 1 1 0.58 117.18 113.33 o -20 2 1 27.54 177.58 114.96 o -18 2 1 164.76 247.71 61.36 o -16 2 1 103.23 23.90 67.59 o -14 2 1 125.79 140.86 46.08 o -12 2 1 4734.53 4730.65 180.49 o -10 2 1 15.42 18.43 27.56 o -8 2 1 1793.46 1882.97 79.03 o -6 2 1 102.01 120.34 27.30 o -4 2 1 764.12 651.75 38.20 o -2 2 1 95056.63 104088.45 2490.31 o 0 2 1 4884.03 5069.38 160.19 o 2 2 1 20416.39 22428.58 569.98 o 4 2 1 3825.25 4156.10 123.12 o 6 2 1 16065.86 16258.70 497.05 o 8 2 1 372.20 408.41 27.78 o 10 2 1 3931.62 4002.91 158.53 o 12 2 1 16.56 63.36 38.22 o 14 2 1 3290.44 3475.26 187.44 o 16 2 1 2876.08 2914.29 153.12 o 18 2 1 168.87 168.29 62.06 o 20 2 1 775.24 721.36 201.94 o -19 3 1 159.26 203.67 84.34 o -17 3 1 1969.14 2054.64 134.28 o -15 3 1 224.91 294.48 57.37 o -13 3 1 702.68 765.57 76.97 o -11 3 1 98.46 118.26 39.86 o -9 3 1 2948.47 2998.71 140.43 o -7 3 1 1278.37 1532.69 70.07 o -5 3 1 2190.06 2211.93 69.11 o -3 3 1 4396.41 4612.82 121.24 o -1 3 1 2144.63 2343.35 77.24 o 1 3 1 5.48 -8.53 13.41 o 3 3 1 5608.26 5602.07 163.68 o 5 3 1 38.16 49.67 13.80 o 7 3 1 1575.68 1635.76 87.07 o 9 3 1 2250.33 2017.61 121.87 o 11 3 1 139.27 213.76 49.54 o 13 3 1 4322.91 4289.81 213.15 o 15 3 1 28.90 49.31 50.84 o 17 3 1 0.94 -18.01 51.53 o 19 3 1 1469.45 1306.40 124.08 o -18 4 1 704.50 621.98 93.18 o -16 4 1 10.92 94.31 55.93 o -14 4 1 2769.29 2809.39 150.24 o -12 4 1 54.86 23.86 44.12 o -10 4 1 796.04 882.20 89.00 o -8 4 1 61.09 76.02 93.29 o -6 4 1 518.01 557.45 44.61 o -4 4 1 28200.89 29930.60 688.75 o -2 4 1 1099.96 965.85 59.74 o 0 4 1 903.09 949.09 74.61 o 2 4 1 4319.22 4525.21 124.79 o 4 4 1 307.38 315.09 27.11 o 6 4 1 2863.76 2915.63 131.92 o 8 4 1 2291.41 1907.64 136.77 o 10 4 1 473.30 415.67 58.60 o 12 4 1 159.24 160.30 49.06 o 14 4 1 2736.98 2977.03 158.43 o 16 4 1 3300.96 3217.79 234.98 o 18 4 1 524.09 568.46 96.41 o -17 5 1 970.64 964.68 114.24 o -15 5 1 281.47 290.92 68.21 o -13 5 1 797.45 796.67 97.87 o -11 5 1 1061.76 914.08 88.23 o -9 5 1 764.72 686.68 78.02 o -7 5 1 933.26 914.67 90.72 o -5 5 1 38.54 55.44 44.56 o -3 5 1 3454.46 3743.01 127.38 o -1 5 1 164.53 153.47 28.21 o 1 5 1 3400.89 3615.13 111.24 o 3 5 1 76.72 109.02 28.62 o 5 5 1 350.89 353.41 55.54 o 7 5 1 3209.93 3067.75 149.60 o 9 5 1 549.45 626.63 75.55 o 11 5 1 4645.67 4446.05 198.53 o 13 5 1 396.63 510.96 80.27 o 15 5 1 829.92 920.01 105.34 o 17 5 1 84.59 136.15 72.15 o -14 6 1 159.93 134.19 66.39 o -12 6 1 695.66 561.33 85.27 o -10 6 1 0.93 -42.01 47.46 o -8 6 1 846.40 893.59 90.64 o -6 6 1 6800.01 6339.64 247.22 o -4 6 1 429.32 371.27 61.33 o -2 6 1 174.62 120.74 49.39 o 0 6 1 1931.88 1904.39 82.00 o 2 6 1 2343.71 2342.96 135.08 o 4 6 1 1082.80 990.92 87.96 o 6 6 1 86.76 188.08 57.75 o 8 6 1 263.55 358.47 63.68 o 10 6 1 2147.24 2087.12 141.32 o 12 6 1 990.70 964.76 129.80 o 14 6 1 60.91 120.35 67.79 o -13 7 1 105.41 128.75 79.21 o -11 7 1 303.99 349.48 94.72 o -9 7 1 537.75 491.47 85.30 o -7 7 1 0.29 79.48 146.76 o -5 7 1 147.90 159.61 64.31 o -3 7 1 611.96 750.47 86.29 o -1 7 1 1077.48 1035.82 175.22 o 1 7 1 0.24 70.00 44.42 o 3 7 1 2.51 2.27 45.79 o 5 7 1 1272.81 1443.76 115.85 o 7 7 1 1444.58 1518.09 125.52 o 9 7 1 60.87 100.25 64.42 o 11 7 1 22.65 10.64 92.55 o -8 8 1 1621.95 1619.59 144.96 o -6 8 1 7.12 113.70 71.03 o -4 8 1 26.39 109.16 78.49 o -2 8 1 2.60 -27.80 110.33 o 0 8 1 719.97 1100.63 411.54 o 2 8 1 1346.91 1339.88 214.83 o 4 8 1 206.64 226.21 99.10 o 6 8 1 1.11 8.50 68.03 o 8 8 1 102.04 84.64 81.66 o -18 0 2 13339.37 12992.46 932.40 o -16 0 2 41422.72 21176.19 1262.09 o -14 0 2 27711.00 28598.04 944.44 o -12 0 2 62207.65 63852.22 2035.31 o -10 0 2 123280.96 132503.58 4173.22 o -8 0 2 39058.30 39875.89 1274.38 o -6 0 2 32645.41 35562.22 1133.60 o -4 0 2 45525.59 49579.71 1566.20 o -2 0 2 47921.84 51714.21 1626.62 o 0 0 2 142854.19 119614.93 5480.69 o 2 0 2 96169.35 102478.27 3197.04 o 4 0 2 12028.61 12012.39 397.94 o 6 0 2 82699.63 84417.32 2665.49 o 8 0 2 167758.38 178808.06 5623.57 o 10 0 2 34953.71 34724.78 1125.97 o 12 0 2 7594.17 8242.59 307.06 o 14 0 2 34423.20 37398.88 1230.53 o 16 0 2 16491.06 18283.24 1294.66 o 18 0 2 32777.42 32519.66 2163.62 o 20 0 2 8883.73 9532.48 838.65 o -21 1 2 15896.07 17222.09 873.19 o -19 1 2 29673.56 31962.17 1147.60 o -17 1 2 16619.29 16928.38 646.41 o -15 1 2 13805.21 13934.38 391.41 o -13 1 2 32523.03 33084.28 853.66 o -11 1 2 54566.53 55953.60 1260.98 o -9 1 2 74331.02 77892.43 1741.17 o -7 1 2 25839.08 26191.27 597.63 o -5 1 2 55110.88 55129.46 1233.42 o -3 1 2 257754.63 257539.42 9534.18 o -1 1 2 65123.31 72352.23 1788.35 o 1 1 2 111428.30 114663.76 2716.97 o 3 1 2 35956.21 34725.22 942.89 o 5 1 2 64421.73 65501.98 1458.64 o 7 1 2 65151.50 66722.50 1497.10 o 9 1 2 40194.46 39052.03 889.96 o 11 1 2 32361.16 33287.55 768.16 o 13 1 2 22800.55 22913.02 690.59 o 15 1 2 20426.30 19976.74 618.86 o 17 1 2 24556.11 25163.79 1211.47 o 19 1 2 12589.96 13585.48 751.10 o -20 2 2 9546.80 10619.94 466.71 o -18 2 2 8472.87 8501.45 308.59 o -16 2 2 34813.99 35776.61 1053.43 o -14 2 2 17737.55 17249.18 533.42 o -12 2 2 19442.55 18715.39 503.15 o -10 2 2 41221.25 43068.85 1095.83 o -8 2 2 33089.88 31781.69 813.53 o -6 2 2 76743.98 74851.77 2091.21 o -4 2 2 104859.59 108924.86 2606.79 o -2 2 2 32223.79 32458.00 874.60 o 0 2 2 65212.88 63225.95 3167.29 o 2 2 2 110509.73 118029.93 2615.65 o 4 2 2 40870.39 41287.39 1028.21 o 6 2 2 36559.54 35018.66 879.12 o 8 2 2 47892.23 48044.79 1082.54 o 10 2 2 29354.04 26313.40 1785.95 o 12 2 2 29367.05 28037.87 833.62 o 14 2 2 42668.82 42301.09 1236.48 o 16 2 2 8950.98 8827.71 320.26 o 18 2 2 17992.34 18802.19 612.22 o 20 2 2 11841.80 13016.81 750.41 o -19 3 2 6088.45 6231.12 256.30 o -17 3 2 17677.01 17285.26 553.57 o -15 3 2 37208.98 36336.53 1071.63 o -13 3 2 31347.67 30415.88 900.33 o -11 3 2 11769.23 10570.96 343.61 o -9 3 2 32064.66 31728.21 821.79 o -7 3 2 72704.01 72690.85 1816.39 o -5 3 2 39293.74 38041.80 1427.48 o -3 3 2 29777.21 30164.35 685.52 o -1 3 2 15040.81 14506.66 339.14 o 1 3 2 68207.25 71569.73 1599.10 o 3 3 2 84467.65 88310.67 1975.10 o 5 3 2 72639.48 74942.77 1849.98 o 7 3 2 26645.79 26661.48 785.93 o 9 3 2 28332.85 26134.69 775.08 o 11 3 2 35574.70 33716.56 1096.93 o 13 3 2 36025.96 33488.16 995.69 o 15 3 2 17260.82 16511.24 757.80 o 17 3 2 9095.50 9261.83 344.68 o 19 3 2 10727.75 10227.97 386.35 o -18 4 2 13133.72 13194.28 454.27 o -16 4 2 24712.74 24185.66 750.55 o -14 4 2 19066.94 18410.25 582.92 o -12 4 2 19646.33 18705.14 582.88 o -10 4 2 24418.78 23013.40 883.52 o -8 4 2 29194.84 26907.64 946.37 o -6 4 2 48129.60 45556.76 1657.74 o -4 4 2 77476.70 80790.19 1808.26 o -2 4 2 25110.90 25771.08 714.46 o 0 4 2 26980.65 27575.44 810.40 o 2 4 2 64983.15 67754.06 1639.94 o 4 4 2 54753.89 54828.87 1366.86 o 6 4 2 29876.91 27306.00 897.22 o 8 4 2 15109.54 15034.57 803.23 o 10 4 2 25932.09 24988.84 756.40 o 12 4 2 34045.82 32948.05 984.19 o 14 4 2 26680.59 25775.05 798.88 o 16 4 2 6387.92 6262.08 323.80 o 18 4 2 9671.21 9598.47 368.97 o -17 5 2 13375.12 13201.10 462.43 o -15 5 2 19092.57 17808.64 580.58 o -13 5 2 23468.79 21999.87 690.41 o -11 5 2 17287.45 16107.02 560.19 o -9 5 2 22852.77 21841.55 744.20 o -7 5 2 49518.70 47817.82 2008.24 o -5 5 2 25896.52 26058.30 686.63 o -3 5 2 29324.87 30178.18 700.32 o -1 5 2 45728.04 45388.02 1229.27 o 1 5 2 33012.62 33969.00 783.35 o 3 5 2 26392.66 25508.39 1053.21 o 5 5 2 27961.70 28041.95 839.04 o 7 5 2 17233.69 17064.44 544.46 o 9 5 2 32502.93 32889.04 986.84 o 11 5 2 15848.12 15116.14 497.65 o 13 5 2 13519.72 13094.74 486.21 o 15 5 2 13391.73 13415.54 469.54 o -14 6 2 9800.54 9350.96 354.91 o -12 6 2 23682.08 22579.64 722.98 o -10 6 2 25183.70 24570.33 766.53 o -8 6 2 19224.22 17997.92 848.49 o -6 6 2 7639.10 7530.48 280.15 o -4 6 2 26565.20 26917.70 810.16 o -2 6 2 32955.88 32995.98 860.66 o 0 6 2 28361.01 28196.16 730.61 o 2 6 2 17515.14 17651.40 551.45 o 4 6 2 15737.15 16037.93 513.40 o 6 6 2 28708.05 28780.78 876.67 o 8 6 2 20859.96 21391.24 680.44 o 10 6 2 14151.06 14159.95 483.26 o 12 6 2 6850.11 6643.74 275.95 o 14 6 2 6704.73 7191.79 427.74 o -13 7 2 10165.16 10005.07 443.52 o -11 7 2 16784.40 15651.99 535.14 o -9 7 2 10881.41 10618.57 557.66 o -7 7 2 12755.11 12312.99 567.23 o -5 7 2 8036.76 8587.35 319.24 o -3 7 2 16178.82 15848.76 600.10 o -1 7 2 29302.18 31011.65 1435.20 o 1 7 2 10068.04 8869.94 1915.32 o 3 7 2 8532.71 9073.62 329.05 o 5 7 2 15654.43 16115.43 533.12 o 7 7 2 11384.53 12054.31 426.73 o 9 7 2 23728.05 24419.66 780.86 o 11 7 2 7633.34 7819.45 371.12 o -8 8 2 13563.64 12700.96 773.74 o -6 8 2 6896.71 7243.76 828.63 o -4 8 2 10498.21 10191.00 439.98 o -2 8 2 12054.01 11958.06 696.89 o 0 8 2 13450.95 14290.17 773.58 o 2 8 2 9456.75 9633.17 584.16 o 4 8 2 7694.60 8834.31 404.23 o 6 8 2 13240.40 13990.38 494.80 o -21 1 3 2588.06 3008.00 268.95 o -19 1 3 2.22 46.75 69.28 o -17 1 3 14.11 21.44 98.51 o -15 1 3 2368.85 2390.86 110.18 o -13 1 3 5751.88 5432.71 356.19 o -11 1 3 2028.16 2081.39 72.74 o -9 1 3 124.77 82.26 23.12 o -7 1 3 5910.54 6081.93 167.71 o -5 1 3 71202.09 75825.36 1690.21 o -3 1 3 19674.69 20800.53 478.90 o -1 1 3 430.68 526.03 31.32 o 1 1 3 325.75 355.24 25.92 o 3 1 3 9022.14 9095.41 321.69 o 5 1 3 12394.63 12180.45 340.37 o 7 1 3 713.42 604.58 36.01 o 9 1 3 2.49 -5.71 25.06 o 11 1 3 548.82 649.16 65.40 o 13 1 3 4048.90 4093.33 234.66 o 15 1 3 2395.04 2108.54 231.38 o 17 1 3 1.03 64.49 145.44 o 19 1 3 184.78 396.73 164.12 o -20 2 3 474.79 465.83 109.29 o -18 2 3 12.08 88.51 51.86 o -16 2 3 3921.51 3853.16 166.99 o -14 2 3 6104.14 5507.37 206.87 o -12 2 3 2349.33 2160.01 95.60 o -10 2 3 17.23 4.04 26.64 o -8 2 3 44.66 52.47 21.30 o -6 2 3 337.49 260.15 26.20 o -4 2 3 10222.41 10053.08 545.59 o -2 2 3 14.46 7.84 13.96 o 0 2 3 318.59 328.72 24.12 o 2 2 3 1081.95 1173.63 46.40 o 4 2 3 5422.78 5352.32 161.45 o 6 2 3 15973.42 16448.40 516.34 o 8 2 3 148.75 203.22 43.77 o 10 2 3 6293.05 5909.71 259.84 o 12 2 3 2620.33 2492.69 180.89 o 14 2 3 2463.14 2266.13 129.08 o 16 2 3 333.66 293.96 71.54 o 18 2 3 69.23 48.80 60.19 o -19 3 3 785.76 887.51 98.06 o -17 3 3 1285.30 1282.45 105.70 o -15 3 3 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