# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' yat37 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 267.36 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7671 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' _cell_length_a 17.5329 _cell_length_b 15.6345 _cell_length_c 7.4723 _cell_angle_alpha 90.000 _cell_angle_beta 96.932 _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 -5 1 -9 1171.32 1116.27 25.14 o -3 1 -9 112.47 109.10 11.18 o -1 1 -9 427.79 421.87 11.82 o 1 1 -9 270.65 281.30 16.34 o 3 1 -9 2.12 1.53 11.54 o 5 1 -9 42.84 56.90 14.44 o 7 1 -9 134.75 151.18 13.40 o 9 1 -9 18.61 24.45 12.90 o -4 2 -9 624.29 532.99 13.64 o -2 2 -9 442.38 359.45 25.17 o 0 2 -9 1713.35 1800.93 77.39 o 2 2 -9 1585.54 1706.35 32.65 o 4 2 -9 238.58 291.38 22.06 o 6 2 -9 419.73 467.22 33.24 o 8 2 -9 585.87 611.06 27.05 o 10 2 -9 770.44 820.68 16.68 o -5 3 -9 1134.80 1049.06 38.28 o -3 3 -9 492.80 450.58 11.93 o -1 3 -9 40.21 41.11 25.26 o 1 3 -9 118.56 92.54 12.42 o 3 3 -9 105.26 95.66 10.64 o 5 3 -9 184.67 220.80 12.15 o 7 3 -9 297.22 300.46 22.20 o 9 3 -9 29.41 27.84 11.11 o -4 4 -9 112.20 126.08 17.46 o -2 4 -9 68.61 47.82 10.06 o 0 4 -9 40.92 65.26 12.79 o 2 4 -9 70.40 74.71 10.88 o 4 4 -9 36.27 45.98 14.08 o 6 4 -9 0.43 10.62 11.40 o 8 4 -9 36.39 34.45 12.47 o 10 4 -9 30.27 -7.26 27.50 o -3 5 -9 361.99 336.30 16.86 o -1 5 -9 9.28 21.70 10.19 o 1 5 -9 9.23 -13.37 13.37 o 3 5 -9 47.15 61.23 13.87 o 5 5 -9 35.07 28.26 11.10 o 7 5 -9 43.41 34.61 12.70 o 9 5 -9 5.11 45.57 29.29 o -2 6 -9 189.83 160.33 15.57 o 0 6 -9 641.25 649.68 21.71 o 2 6 -9 1058.95 1061.60 37.94 o 4 6 -9 66.19 68.79 12.29 o 6 6 -9 437.30 419.92 21.35 o 1 7 -9 321.07 301.61 12.88 o 3 7 -9 100.62 72.16 15.90 o 5 7 -9 364.86 355.15 20.08 o -10 0 -8 215.08 207.75 14.21 o -8 0 -8 417.28 403.90 26.44 o -6 0 -8 0.19 -3.11 24.52 o -4 0 -8 362.54 392.40 18.35 o -2 0 -8 3424.36 3294.99 75.26 o 0 0 -8 2883.65 2927.99 64.83 o 2 0 -8 160.29 179.34 14.06 o 4 0 -8 2125.73 2090.78 66.89 o 6 0 -8 1539.08 1666.61 36.90 o 8 0 -8 1119.44 1381.46 91.13 o 10 0 -8 1209.33 1400.34 38.74 o 12 0 -8 92.21 112.91 17.80 o 14 0 -8 1181.02 1022.95 21.59 o -9 1 -8 763.67 718.16 18.27 o -7 1 -8 2286.43 2137.62 17.45 o -5 1 -8 1825.13 1722.01 59.71 o -3 1 -8 292.58 302.86 11.78 o -1 1 -8 328.65 339.55 18.58 o 1 1 -8 601.19 614.04 15.05 o 3 1 -8 1233.06 1354.35 23.30 o 5 1 -8 3754.10 4479.54 29.89 o 7 1 -8 647.72 730.10 19.88 o 9 1 -8 622.27 587.67 14.20 o 11 1 -8 268.86 258.53 25.44 o 13 1 -8 184.28 218.91 19.08 o 15 1 -8 273.83 246.16 24.16 o -10 2 -8 84.04 73.18 12.01 o -8 2 -8 97.92 87.60 9.96 o -6 2 -8 1.59 6.15 10.50 o -4 2 -8 0.09 7.87 10.08 o -2 2 -8 136.21 145.96 10.67 o 0 2 -8 129.09 122.35 12.26 o 2 2 -8 116.16 143.87 11.50 o 4 2 -8 413.88 430.00 22.27 o 6 2 -8 93.01 114.65 12.51 o 8 2 -8 1.07 -13.62 13.62 o 10 2 -8 114.43 142.74 13.31 o 12 2 -8 10.73 51.00 15.09 o 14 2 -8 38.12 44.85 13.51 o -9 3 -8 533.46 503.77 32.11 o -7 3 -8 1151.21 1102.23 31.08 o -5 3 -8 935.65 908.82 14.88 o -3 3 -8 119.27 121.48 11.05 o -1 3 -8 580.64 587.31 18.50 o 1 3 -8 459.86 524.37 27.98 o 3 3 -8 905.54 1002.20 29.15 o 5 3 -8 854.56 1021.22 32.61 o 7 3 -8 278.91 295.72 15.59 o 9 3 -8 234.56 237.76 13.49 o 11 3 -8 39.64 46.86 12.30 o 13 3 -8 357.11 320.77 22.59 o -8 4 -8 378.18 359.19 12.05 o -6 4 -8 239.08 243.99 11.73 o -4 4 -8 383.37 344.55 19.11 o -2 4 -8 3041.48 2894.33 121.31 o 0 4 -8 1366.69 1484.93 75.12 o 2 4 -8 93.50 142.35 12.82 o 4 4 -8 1154.59 1245.34 27.92 o 6 4 -8 260.69 327.27 15.70 o 8 4 -8 744.15 814.45 42.68 o 10 4 -8 1264.32 1408.05 62.92 o 12 4 -8 121.59 165.52 16.97 o 14 4 -8 378.49 352.76 16.37 o -9 5 -8 681.83 636.52 20.99 o -7 5 -8 1223.64 1113.88 44.26 o -5 5 -8 1075.51 994.77 15.50 o -3 5 -8 69.96 64.77 11.09 o -1 5 -8 207.23 206.19 12.88 o 1 5 -8 300.10 277.81 11.64 o 3 5 -8 1450.68 1545.60 51.91 o 5 5 -8 1391.58 1613.70 65.46 o 7 5 -8 20.66 39.39 13.25 o 9 5 -8 682.95 751.30 29.78 o 11 5 -8 383.57 348.09 23.03 o 13 5 -8 155.23 173.08 12.96 o -8 6 -8 235.83 166.19 10.88 o -6 6 -8 43.17 59.80 13.29 o -4 6 -8 5.44 9.90 10.34 o -2 6 -8 734.70 718.75 36.92 o 0 6 -8 184.08 196.44 17.67 o 2 6 -8 264.81 325.77 16.31 o 4 6 -8 30.30 29.97 14.99 o 6 6 -8 127.27 144.07 14.59 o 8 6 -8 25.63 42.33 15.99 o 10 6 -8 278.29 314.93 24.16 o 12 6 -8 21.32 39.43 15.89 o -7 7 -8 739.16 635.94 23.26 o -5 7 -8 355.63 357.58 15.38 o -3 7 -8 41.09 32.85 14.76 o -1 7 -8 195.02 243.57 11.01 o 1 7 -8 378.03 421.27 27.66 o 3 7 -8 524.47 568.53 22.14 o 5 7 -8 499.70 574.51 14.56 o 7 7 -8 171.04 185.85 13.54 o 9 7 -8 9.52 26.19 11.91 o 11 7 -8 88.11 93.17 12.04 o -6 8 -8 17.90 34.26 11.56 o -4 8 -8 70.22 75.02 12.26 o -2 8 -8 1816.15 1814.51 77.84 o 0 8 -8 1064.14 1083.13 38.00 o 2 8 -8 50.90 58.37 14.87 o 4 8 -8 410.33 449.90 14.24 o 6 8 -8 211.00 210.01 15.26 o 8 8 -8 421.58 450.50 30.09 o 10 8 -8 499.32 513.89 18.72 o -5 9 -8 444.86 418.60 19.00 o -3 9 -8 345.08 290.52 17.58 o -1 9 -8 228.11 219.28 19.35 o 1 9 -8 115.42 144.69 14.22 o 3 9 -8 591.06 619.30 17.39 o 5 9 -8 695.18 680.15 35.03 o 7 9 -8 157.53 164.37 16.03 o 9 9 -8 551.55 504.66 36.26 o -4 10 -8 0.78 42.78 17.70 o -2 10 -8 968.45 864.88 24.04 o 0 10 -8 575.75 604.65 36.18 o 2 10 -8 181.09 176.57 14.02 o 4 10 -8 124.50 99.84 18.14 o 6 10 -8 8.60 17.30 12.85 o 8 10 -8 43.73 44.88 17.33 o -1 11 -8 316.14 352.76 31.63 o 1 11 -8 208.61 225.16 13.83 o 3 11 -8 15.67 10.05 12.03 o 5 11 -8 104.39 98.04 17.35 o -13 1 -7 2.56 26.35 11.85 o -11 1 -7 789.65 829.51 22.72 o -9 1 -7 1764.59 1748.89 43.76 o -7 1 -7 283.04 271.02 15.55 o -5 1 -7 92.98 126.35 12.75 o -3 1 -7 1468.34 1333.07 28.38 o -1 1 -7 786.93 741.05 15.48 o 1 1 -7 1462.58 1575.89 16.41 o 3 1 -7 1082.85 1251.69 25.36 o 5 1 -7 360.00 400.14 21.54 o 7 1 -7 980.89 1067.08 23.40 o 9 1 -7 2303.07 2682.34 51.35 o 11 1 -7 1325.37 1344.71 23.71 o 13 1 -7 476.34 548.74 18.12 o 15 1 -7 187.65 187.20 12.84 o 17 1 -7 434.51 375.73 24.54 o -12 2 -7 1020.26 981.19 38.14 o -10 2 -7 1371.24 1415.46 56.59 o -8 2 -7 938.44 906.99 28.98 o -6 2 -7 2111.18 1975.38 57.37 o -4 2 -7 4795.60 4676.58 121.10 o -2 2 -7 7160.47 7265.18 202.98 o 0 2 -7 600.14 625.34 15.94 o 2 2 -7 167.34 160.33 12.37 o 4 2 -7 1125.98 1359.06 36.65 o 6 2 -7 1876.17 2228.59 78.92 o 8 2 -7 965.56 1181.32 27.27 o 10 2 -7 837.10 988.33 17.55 o 12 2 -7 1397.67 1351.96 28.89 o 14 2 -7 360.67 350.22 15.61 o 16 2 -7 440.28 418.49 23.66 o -13 3 -7 7.16 21.03 8.81 o -11 3 -7 1848.56 1767.09 32.37 o -9 3 -7 1591.64 1556.58 40.11 o -7 3 -7 1660.79 1538.18 65.40 o -5 3 -7 158.41 157.99 12.03 o -3 3 -7 1073.59 1015.60 22.22 o -1 3 -7 581.97 539.14 37.46 o 1 3 -7 2984.42 3184.57 136.72 o 3 3 -7 305.49 349.36 21.87 o 5 3 -7 593.41 675.64 20.04 o 7 3 -7 3086.99 3338.59 122.54 o 9 3 -7 599.30 646.74 28.47 o 11 3 -7 1757.52 1801.80 29.04 o 13 3 -7 731.90 756.56 17.58 o 15 3 -7 283.63 302.29 15.21 o 17 3 -7 290.15 261.36 15.55 o -12 4 -7 32.03 24.02 15.24 o -10 4 -7 100.15 98.14 16.34 o -8 4 -7 6.93 16.35 10.60 o -6 4 -7 565.25 522.72 22.91 o -4 4 -7 5.87 18.46 22.61 o -2 4 -7 260.63 255.92 22.43 o 0 4 -7 184.63 164.04 11.48 o 2 4 -7 269.75 283.78 17.27 o 4 4 -7 576.52 615.76 14.60 o 6 4 -7 108.28 127.37 13.82 o 8 4 -7 597.66 680.99 23.24 o 10 4 -7 170.14 208.98 11.86 o 12 4 -7 7.32 -2.75 16.50 o 14 4 -7 149.77 177.30 16.28 o 16 4 -7 87.26 78.32 25.88 o -11 5 -7 109.64 111.10 11.80 o -9 5 -7 551.35 578.59 15.73 o -7 5 -7 143.11 117.79 13.06 o -5 5 -7 258.43 252.11 22.40 o -3 5 -7 51.83 56.89 11.69 o -1 5 -7 596.26 546.59 32.51 o 1 5 -7 1472.36 1542.13 66.72 o 3 5 -7 111.14 154.10 14.69 o 5 5 -7 87.05 127.08 14.58 o 7 5 -7 1126.31 1238.61 60.90 o 9 5 -7 485.25 551.81 27.61 o 11 5 -7 517.46 568.79 17.96 o 13 5 -7 184.14 205.48 14.79 o 15 5 -7 94.80 93.84 13.43 o -12 6 -7 278.87 221.54 10.30 o -10 6 -7 395.56 410.57 34.30 o -8 6 -7 484.53 415.68 19.32 o -6 6 -7 1454.29 1457.18 58.81 o -4 6 -7 2738.34 2878.17 68.74 o -2 6 -7 3824.73 3819.51 274.72 o 0 6 -7 229.25 271.31 12.51 o 2 6 -7 123.30 154.98 11.52 o 4 6 -7 1450.38 1636.10 40.84 o 6 6 -7 1520.23 1622.32 80.12 o 8 6 -7 740.68 862.04 37.13 o 10 6 -7 223.40 233.98 25.03 o 12 6 -7 809.44 810.42 27.54 o 14 6 -7 579.21 584.37 22.78 o 16 6 -7 173.67 104.29 24.64 o -11 7 -7 959.28 872.60 39.47 o -9 7 -7 1655.74 1490.29 55.57 o -7 7 -7 1702.26 1635.76 52.82 o -5 7 -7 171.08 178.28 18.47 o -3 7 -7 316.47 269.46 14.32 o -1 7 -7 423.17 377.93 24.40 o 1 7 -7 1122.77 1257.16 60.72 o 3 7 -7 1046.65 1125.90 19.31 o 5 7 -7 951.59 1011.87 57.32 o 7 7 -7 460.91 520.68 39.69 o 9 7 -7 809.44 883.40 39.62 o 11 7 -7 264.64 280.66 17.53 o 13 7 -7 230.63 236.48 18.18 o 15 7 -7 242.94 231.41 37.61 o -10 8 -7 22.96 15.81 10.45 o -8 8 -7 231.13 279.71 17.12 o -6 8 -7 536.43 524.67 30.22 o -4 8 -7 583.52 633.02 28.22 o -2 8 -7 144.51 152.00 13.60 o 0 8 -7 28.09 47.19 12.56 o 2 8 -7 468.50 487.10 12.92 o 4 8 -7 1416.08 1417.95 46.19 o 6 8 -7 668.38 742.51 48.96 o 8 8 -7 456.89 463.79 25.11 o 10 8 -7 86.83 111.81 14.00 o 12 8 -7 174.34 180.21 20.70 o 14 8 -7 355.35 319.69 24.19 o -9 9 -7 99.86 104.22 11.12 o -7 9 -7 27.21 37.84 12.07 o -5 9 -7 269.77 312.34 25.81 o -3 9 -7 16.88 53.92 14.24 o -1 9 -7 162.67 156.85 13.19 o 1 9 -7 70.84 93.28 12.64 o 3 9 -7 193.47 228.04 13.42 o 5 9 -7 349.95 385.03 15.70 o 7 9 -7 426.32 504.98 18.62 o 9 9 -7 116.94 143.28 14.00 o 11 9 -7 231.00 250.64 15.93 o 13 9 -7 40.75 56.61 23.76 o -8 10 -7 86.78 92.25 13.60 o -6 10 -7 201.23 216.59 12.46 o -4 10 -7 1870.95 1988.16 110.33 o -2 10 -7 819.45 913.79 34.08 o 0 10 -7 103.79 100.19 12.02 o 2 10 -7 150.02 178.58 15.22 o 4 10 -7 153.94 195.45 12.89 o 6 10 -7 709.94 816.81 31.02 o 8 10 -7 276.02 325.20 16.11 o 10 10 -7 104.93 111.79 19.67 o 12 10 -7 608.18 623.40 19.83 o -7 11 -7 476.22 436.08 24.44 o -5 11 -7 185.13 157.46 12.59 o -3 11 -7 16.02 16.91 11.10 o -1 11 -7 161.11 160.63 12.94 o 1 11 -7 1017.59 1081.41 65.59 o 3 11 -7 530.36 595.27 29.57 o 5 11 -7 355.26 381.73 16.34 o 7 11 -7 269.69 291.14 17.43 o 9 11 -7 439.07 443.14 17.20 o 11 11 -7 35.68 27.30 21.65 o -6 12 -7 241.01 238.06 30.45 o -4 12 -7 491.47 445.12 42.83 o -2 12 -7 346.89 368.09 36.01 o 0 12 -7 64.15 94.56 11.91 o 2 12 -7 391.09 421.59 43.31 o 4 12 -7 589.68 599.89 63.31 o 6 12 -7 311.52 386.73 64.35 o 8 12 -7 336.06 374.92 90.34 o 10 12 -7 5.21 16.03 19.55 o -3 13 -7 194.41 209.32 22.14 o -1 13 -7 8.52 25.39 13.02 o 1 13 -7 76.80 102.63 11.94 o 3 13 -7 15.04 28.72 13.31 o 5 13 -7 30.47 62.53 15.67 o 7 13 -7 47.92 82.37 16.47 o 2 14 -7 242.74 251.83 28.80 o -16 0 -6 381.33 315.02 54.24 o -14 0 -6 805.56 719.56 78.12 o -12 0 -6 1789.94 1852.43 167.21 o -10 0 -6 308.18 400.01 102.58 o -8 0 -6 8781.59 9477.40 108.04 o -6 0 -6 10070.50 9884.45 113.62 o -4 0 -6 2650.86 2619.68 27.76 o -2 0 -6 365.46 394.66 24.09 o 0 0 -6 1200.18 1203.61 49.89 o 2 0 -6 13842.30 15241.16 303.57 o 4 0 -6 26053.78 30101.30 201.95 o 6 0 -6 10538.88 12117.31 508.23 o 8 0 -6 644.09 719.68 50.16 o 10 0 -6 2022.10 2097.19 27.30 o 12 0 -6 3850.51 4099.50 200.82 o 14 0 -6 1450.35 1463.35 29.86 o 16 0 -6 2361.05 2322.17 32.38 o 18 0 -6 82.03 135.92 22.31 o -15 1 -6 127.45 93.20 11.08 o -13 1 -6 1667.00 1739.76 18.12 o -11 1 -6 2454.53 2769.11 46.59 o -9 1 -6 1054.26 1114.23 24.25 o -7 1 -6 729.11 765.17 21.17 o -5 1 -6 853.11 783.38 17.40 o -3 1 -6 4039.86 3684.25 40.76 o -1 1 -6 4040.27 4126.79 90.75 o 1 1 -6 3025.38 3293.06 43.65 o 3 1 -6 2843.27 3176.71 37.79 o 5 1 -6 393.33 470.39 20.98 o 7 1 -6 1566.39 1692.18 34.46 o 9 1 -6 3122.76 3415.91 42.17 o 11 1 -6 1319.07 1384.22 17.96 o 13 1 -6 316.81 340.20 14.82 o 15 1 -6 1444.55 1521.64 20.23 o 17 1 -6 757.68 792.69 71.92 o 19 1 -6 188.14 205.59 19.51 o -14 2 -6 14.81 24.42 10.88 o -12 2 -6 14.16 22.87 12.91 o -10 2 -6 86.05 78.99 14.41 o -8 2 -6 406.15 425.91 12.71 o -6 2 -6 59.33 78.73 12.61 o -4 2 -6 511.91 470.41 15.26 o -2 2 -6 216.13 200.06 10.58 o 0 2 -6 1274.51 1285.95 56.67 o 2 2 -6 611.01 606.73 15.80 o 4 2 -6 1694.48 1964.94 17.84 o 6 2 -6 74.19 103.40 14.65 o 8 2 -6 40.19 58.81 12.19 o 10 2 -6 213.17 236.14 14.09 o 12 2 -6 6.37 16.49 12.04 o 14 2 -6 66.41 40.28 16.58 o 16 2 -6 38.80 69.86 16.52 o 18 2 -6 63.09 58.50 19.70 o -15 3 -6 18.65 23.05 22.19 o -13 3 -6 1142.96 1165.67 33.45 o -11 3 -6 2545.21 2642.24 53.64 o -9 3 -6 1763.20 1709.12 45.19 o -7 3 -6 353.45 372.06 14.04 o -5 3 -6 1007.12 1007.63 17.04 o -3 3 -6 2579.62 2437.45 62.92 o -1 3 -6 808.47 837.15 28.13 o 1 3 -6 1643.60 1864.80 71.08 o 3 3 -6 638.29 727.71 13.03 o 5 3 -6 511.24 534.92 24.91 o 7 3 -6 606.40 645.90 17.27 o 9 3 -6 1438.54 1601.08 57.43 o 11 3 -6 191.23 200.01 14.17 o 13 3 -6 69.64 84.53 13.46 o 15 3 -6 1204.19 1233.70 33.53 o 17 3 -6 789.99 748.23 47.38 o 19 3 -6 304.27 256.15 21.00 o -14 4 -6 1057.16 1017.18 29.47 o -12 4 -6 501.04 526.81 17.90 o -10 4 -6 174.62 165.61 11.01 o -8 4 -6 6240.45 6516.98 135.79 o -6 4 -6 4833.85 5028.42 167.80 o -4 4 -6 2968.56 2948.71 72.15 o -2 4 -6 2010.68 2124.73 99.83 o 0 4 -6 353.48 384.91 25.00 o 2 4 -6 5671.26 6125.71 203.32 o 4 4 -6 12629.64 13948.13 102.75 o 6 4 -6 4721.81 5222.82 164.46 o 8 4 -6 57.34 71.56 12.90 o 10 4 -6 2976.20 3009.88 96.56 o 12 4 -6 2219.91 2469.39 55.46 o 14 4 -6 1075.06 1156.80 36.87 o 16 4 -6 620.86 597.23 40.54 o 18 4 -6 79.33 76.61 21.54 o -15 5 -6 247.80 255.38 11.90 o -13 5 -6 1564.56 1438.49 38.96 o -11 5 -6 4079.09 3937.74 141.25 o -9 5 -6 514.47 506.55 45.23 o -7 5 -6 1649.61 1728.58 87.11 o -5 5 -6 231.79 243.50 12.15 o -3 5 -6 2527.84 2398.20 65.62 o -1 5 -6 5932.48 6434.65 196.81 o 1 5 -6 2444.90 2780.38 90.79 o 3 5 -6 1324.09 1361.30 30.66 o 5 5 -6 561.97 598.19 25.63 o 7 5 -6 2126.85 2290.34 104.53 o 9 5 -6 2039.62 2160.08 76.95 o 11 5 -6 1813.27 1891.94 65.15 o 13 5 -6 377.68 405.21 29.36 o 15 5 -6 877.90 822.27 32.74 o 17 5 -6 952.36 931.90 66.02 o -14 6 -6 107.31 91.25 14.03 o -12 6 -6 295.62 292.72 20.55 o -10 6 -6 188.38 185.04 10.28 o -8 6 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