# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' M145A in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 537.42 _exptl_crystal_F_000 1572.00 _reflns_d_resolution_high 0.8100 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 21.6818 _cell_length_b 10.3815 _cell_length_c 15.1775 _cell_angle_alpha 90.000 _cell_angle_beta 120.029 _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 3 -1 0 246.53 327.95 21.50 o 5 -1 0 1246.07 1004.60 41.57 o 7 -1 0 690.31 611.68 53.73 o 9 -1 0 2805.36 2714.74 345.67 o 11 -1 0 422.88 399.16 91.23 o 13 -1 0 230.69 287.03 79.07 o 15 -1 0 818.09 723.91 156.11 o 17 -1 0 74.86 61.11 76.69 o 19 -1 0 470.82 502.20 182.46 o 21 -1 0 8.03 -11.08 87.31 o 23 -1 0 246.94 317.67 136.85 o 2 0 0 31180.43 48443.69 1231.40 o 4 0 0 246127.03 233618.48 3835.69 o 6 0 0 447.77 469.37 48.66 o 8 0 0 31445.43 30898.24 426.44 o 10 0 0 14900.47 20067.48 400.67 o 12 0 0 16083.45 16412.66 378.45 o 14 0 0 519.08 503.81 72.38 o 16 0 0 8828.75 8628.86 237.25 o 18 0 0 1013.06 1198.47 91.75 o 20 0 0 4400.52 4995.06 151.96 o 22 0 0 1185.34 1564.13 116.78 o 3 1 0 412.27 326.52 26.36 o 5 1 0 1139.96 730.61 85.15 o 7 1 0 494.16 483.40 40.84 o 9 1 0 2821.07 2617.06 224.03 o 11 1 0 254.43 223.98 53.63 o 13 1 0 296.01 291.94 65.22 o 15 1 0 826.72 850.15 140.90 o 17 1 0 131.24 271.99 74.55 o 19 1 0 434.65 516.65 88.09 o 21 1 0 25.68 17.95 88.09 o 23 1 0 218.15 290.35 99.25 o 0 2 0 1051.69 1621.90 70.96 o 2 2 0 37421.10 48843.23 3192.10 o 4 2 0 21456.10 22893.54 1723.27 o 6 2 0 18725.65 21638.74 1293.47 o 8 2 0 23987.48 24567.89 770.40 o 10 2 0 15240.02 15747.89 394.20 o 12 2 0 21765.52 21944.84 499.75 o 14 2 0 7161.95 6977.13 406.49 o 16 2 0 8374.64 8784.47 231.52 o 18 2 0 3183.13 3112.68 121.13 o 20 2 0 2902.32 3011.18 132.60 o 22 2 0 757.02 894.18 106.62 o 1 3 0 13719.23 15652.49 1156.62 o 3 3 0 18953.87 18167.51 904.21 o 5 3 0 18918.72 18137.81 1419.16 o 7 3 0 22506.36 21240.43 1421.19 o 9 3 0 7515.59 7385.13 1014.70 o 11 3 0 8376.32 8704.84 280.71 o 13 3 0 1713.52 1697.89 88.85 o 15 3 0 1526.03 1644.98 96.76 o 17 3 0 2017.25 2181.03 227.07 o 19 3 0 826.22 796.12 96.69 o 21 3 0 670.05 678.34 149.01 o 0 4 0 2186.38 1538.78 109.48 o 2 4 0 1872.81 2751.86 94.49 o 4 4 0 26613.96 26469.17 1569.19 o 6 4 0 19794.13 19197.14 934.62 o 8 4 0 8100.37 7644.80 263.59 o 10 4 0 2531.85 2447.72 86.89 o 12 4 0 4855.00 4635.72 179.42 o 14 4 0 4540.56 4850.95 166.00 o 16 4 0 3071.49 4009.39 206.79 o 18 4 0 946.75 1005.55 101.06 o 20 4 0 626.54 532.24 98.00 o 1 5 0 11815.06 13411.90 348.35 o 3 5 0 14563.46 15171.96 391.67 o 5 5 0 16899.89 15458.58 579.83 o 7 5 0 10804.18 12184.76 674.10 o 9 5 0 10852.58 9834.69 320.16 o 11 5 0 6376.10 6995.68 327.42 o 13 5 0 9048.44 8265.72 314.24 o 15 5 0 5471.05 5430.40 216.93 o 17 5 0 2364.62 2224.57 122.51 o 19 5 0 1471.68 1274.38 119.70 o 21 5 0 1091.19 970.72 119.54 o 0 6 0 1158.12 754.18 87.18 o 2 6 0 1219.39 905.14 89.20 o 4 6 0 3897.98 3160.96 147.96 o 6 6 0 1128.71 1272.96 78.81 o 8 6 0 5502.33 5993.71 660.92 o 10 6 0 475.76 564.19 78.12 o 12 6 0 1216.56 1282.35 102.38 o 14 6 0 255.80 449.25 86.01 o 16 6 0 355.20 315.00 100.36 o 18 6 0 4.91 -31.42 81.71 o 20 6 0 124.94 217.29 96.98 o 1 7 0 14096.74 15362.26 421.46 o 3 7 0 13576.98 14496.59 744.05 o 5 7 0 8445.50 6919.98 1663.46 o 7 7 0 9320.40 9604.17 306.69 o 9 7 0 6215.58 5408.60 438.93 o 11 7 0 9815.55 10046.49 663.97 o 13 7 0 3553.93 3307.73 147.57 o 15 7 0 3384.84 3067.93 186.52 o 17 7 0 1511.87 1545.47 128.25 o 19 7 0 1833.75 1874.48 148.24 o 0 8 0 116.23 30.41 97.31 o 2 8 0 108.10 150.72 70.95 o 4 8 0 2036.56 1740.60 110.38 o 6 8 0 812.25 920.37 94.58 o 8 8 0 723.10 821.08 92.46 o 10 8 0 59.36 23.51 87.18 o 12 8 0 546.08 650.76 91.71 o 14 8 0 93.84 20.83 83.85 o 16 8 0 179.41 109.38 91.71 o 18 8 0 76.71 59.03 100.23 o 1 9 0 11483.80 11149.83 309.64 o 3 9 0 5452.31 6071.62 207.06 o 5 9 0 5348.66 5193.21 1272.18 o 7 9 0 2543.95 2288.87 137.42 o 9 9 0 3549.12 3435.85 156.93 o 11 9 0 1553.10 1420.41 124.33 o 13 9 0 1414.81 1334.56 133.11 o 15 9 0 882.51 1053.44 124.10 o 0 10 0 1527.34 1469.85 164.22 o 2 10 0 1027.87 978.29 175.37 o 4 10 0 1365.16 1340.94 113.96 o 6 10 0 1174.03 905.68 192.60 o 8 10 0 1673.93 1346.25 126.86 o 10 10 0 955.09 722.46 113.22 o 12 10 0 742.46 600.30 111.04 o 14 10 0 563.06 571.12 113.64 o 1 11 0 465.48 354.13 96.02 o 3 11 0 980.46 834.30 172.33 o 5 11 0 1088.09 1134.87 297.01 o 7 11 0 1096.64 836.14 126.13 o 9 11 0 529.03 501.40 111.09 o 11 11 0 573.18 382.18 141.92 o 0 12 0 1543.76 1725.30 208.82 o 2 12 0 1368.95 1439.88 140.40 o 4 12 0 1411.27 905.77 432.84 o 6 12 0 1046.13 876.59 350.74 o 8 12 0 1030.55 1239.68 472.38 o -23 -1 1 117.91 106.56 98.13 o -21 -1 1 105.37 94.27 106.44 o -19 -1 1 197.90 37.30 137.86 o -17 -1 1 41.01 1.16 75.25 o -15 -1 1 573.76 424.86 75.25 o -13 -1 1 6.75 24.52 59.38 o -11 -1 1 4142.75 3131.33 465.28 o -9 -1 1 5089.92 4703.30 811.96 o -7 -1 1 8585.29 7463.68 524.08 o -5 -1 1 3644.83 4957.55 151.24 o -3 -1 1 9102.39 11185.61 382.16 o -1 -1 1 9500.90 9908.07 130.45 o 1 -1 1 23964.91 15070.06 562.60 o 3 -1 1 1048.52 1347.20 148.00 o 5 -1 1 18677.96 19787.28 303.18 o 7 -1 1 8615.20 11997.96 281.69 o 9 -1 1 1184.67 1347.75 145.97 o 11 -1 1 153.10 105.42 58.78 o 13 -1 1 125.54 77.41 121.64 o 15 -1 1 407.25 240.18 79.55 o 17 -1 1 595.31 580.07 118.60 o 19 -1 1 72.37 91.23 83.15 o 21 -1 1 84.80 62.48 89.52 o -22 0 1 2938.62 3328.01 142.63 o -20 0 1 5975.01 6254.65 160.54 o -18 0 1 4645.33 5348.50 172.03 o -16 0 1 6790.76 8018.99 237.92 o -14 0 1 3100.52 3097.06 148.00 o -12 0 1 13353.53 13422.58 771.42 o -10 0 1 14848.36 19415.65 373.39 o -8 0 1 21960.16 29415.88 91.77 o -6 0 1 326.32 616.75 102.38 o -4 0 1 8455.56 10602.08 249.37 o -2 0 1 28514.86 27605.99 187.53 o 2 0 1 38206.60 42772.57 292.45 o 4 0 1 121725.20 121065.51 3545.88 o 6 0 1 7569.42 8547.15 221.32 o 8 0 1 79873.58 73031.61 691.70 o 10 0 1 8418.03 7859.28 275.49 o 12 0 1 26869.00 28066.85 480.92 o 14 0 1 3570.23 3491.46 268.63 o 16 0 1 8217.21 8873.15 444.00 o 18 0 1 1605.02 1648.41 99.63 o 20 0 1 2467.96 2414.27 125.43 o 22 0 1 469.08 474.57 104.39 o -23 1 1 97.33 54.80 92.46 o -21 1 1 105.70 5.39 84.54 o -19 1 1 167.13 265.49 78.12 o -17 1 1 66.96 17.14 70.86 o -15 1 1 544.75 487.00 81.10 o -13 1 1 2.64 7.73 58.05 o -11 1 1 4071.28 3611.96 133.76 o -9 1 1 5074.19 4245.55 227.07 o -7 1 1 8323.37 7200.29 571.72 o -5 1 1 4155.94 5497.59 159.13 o -3 1 1 8794.21 10344.87 155.30 o -1 1 1 9646.24 9772.12 129.73 o 3 1 1 964.13 1138.14 77.04 o 5 1 1 18928.54 19134.52 296.75 o 7 1 1 8797.98 11653.19 284.54 o 9 1 1 1290.21 1304.36 159.15 o 11 1 1 183.97 103.13 57.78 o 13 1 1 125.36 123.24 68.08 o 15 1 1 498.19 477.72 79.55 o 17 1 1 610.12 677.75 140.90 o 19 1 1 89.32 102.53 83.63 o 21 1 1 81.16 -59.07 88.85 o -22 2 1 870.39 1116.60 108.95 o -20 2 1 4006.84 4087.14 141.20 o -18 2 1 1776.39 1655.78 98.19 o -16 2 1 12531.14 12310.28 283.13 o -14 2 1 3211.95 3715.91 120.32 o -12 2 1 27687.63 25927.80 488.82 o -10 2 1 14720.61 14575.32 361.87 o -8 2 1 43182.62 38370.38 1955.40 o -6 2 1 46458.18 44407.80 1682.72 o -4 2 1 154293.64 151513.59 8860.64 o -2 2 1 16010.39 14046.61 422.71 o 0 2 1 121944.12 99971.61 3225.55 o 2 2 1 3148.65 2867.04 249.37 o 4 2 1 27673.98 26906.71 355.39 o 6 2 1 15684.48 16195.79 327.51 o 8 2 1 8648.17 9882.78 301.64 o 10 2 1 12965.23 12882.37 377.02 o 12 2 1 9087.79 10102.24 304.63 o 14 2 1 4156.24 4637.38 326.41 o 16 2 1 5160.39 5510.33 187.08 o 18 2 1 2295.49 2492.55 120.39 o 20 2 1 1956.59 1882.94 120.39 o 22 2 1 793.78 681.12 113.22 o -23 3 1 393.82 507.02 98.19 o -21 3 1 709.53 664.52 97.36 o -19 3 1 1892.96 2119.76 111.82 o -17 3 1 3170.08 3334.40 120.32 o -15 3 1 3176.97 2861.90 300.05 o -13 3 1 6436.88 7638.08 415.61 o -11 3 1 4096.72 3669.09 134.39 o -9 3 1 8017.23 8413.32 1257.99 o -7 3 1 7576.53 7927.37 531.17 o -5 3 1 12075.08 15132.08 1126.21 o -3 3 1 6798.37 5053.96 290.93 o -1 3 1 5390.30 4452.17 435.89 o 1 3 1 12386.26 9192.05 880.89 o 3 3 1 28463.29 30856.19 1847.95 o 5 3 1 44726.96 47552.50 2280.80 o 7 3 1 34095.27 32613.47 2136.85 o 9 3 1 16129.11 15091.24 571.72 o 11 3 1 6767.22 5781.19 208.58 o 13 3 1 1562.32 1569.46 95.32 o 15 3 1 3461.58 3327.83 122.66 o 17 3 1 997.48 1098.49 98.89 o 19 3 1 1079.20 998.97 105.18 o 21 3 1 335.73 324.41 120.63 o -22 4 1 392.46 480.47 98.13 o -20 4 1 1119.67 945.63 139.89 o -18 4 1 1267.06 1218.72 96.38 o -16 4 1 5738.57 5883.37 194.24 o -14 4 1 7318.30 7911.15 258.26 o -12 4 1 5043.06 5654.28 194.24 o -10 4 1 7071.71 7048.54 448.05 o -8 4 1 8809.50 8221.85 275.83 o -6 4 1 13370.11 16324.47 83.39 o -4 4 1 16036.24 16580.67 358.99 o -2 4 1 736.18 605.21 44.44 o 0 4 1 4840.17 3650.85 160.39 o 2 4 1 2792.99 2199.74 89.20 o 4 4 1 20207.27 24068.39 1067.41 o 6 4 1 13181.93 11978.15 350.98 o 8 4 1 8046.22 7873.62 256.96 o 10 4 1 857.80 807.89 96.30 o 12 4 1 6080.68 4848.59 809.94 o 14 4 1 1214.82 1207.35 260.52 o 16 4 1 2408.18 2202.83 264.57 o 18 4 1 456.06 539.54 89.59 o 20 4 1 840.71 745.36 109.66 o -21 5 1 1060.73 1035.32 116.01 o -19 5 1 1935.81 2117.63 121.85 o -17 5 1 2730.25 2711.49 125.43 o -15 5 1 8364.81 7880.34 272.68 o -13 5 1 7064.18 5981.13 728.84 o -11 5 1 10861.63 9379.04 310.91 o -9 5 1 14665.88 12971.88 693.36 o -7 5 1 17535.44 17241.96 1655.35 o -5 5 1 25990.42 23481.96 1429.30 o -3 5 1 12629.50 12979.10 369.83 o -1 5 1 17588.79 15258.16 371.41 o 1 5 1 18167.06 16831.14 573.75 o 3 5 1 20172.70 20976.30 440.97 o 5 5 1 14539.87 16934.38 899.14 o 7 5 1 9731.73 10908.17 351.83 o 9 5 1 4507.10 4895.61 194.19 o 11 5 1 7477.47 7679.53 255.22 o 13 5 1 4825.48 5408.58 269.64 o 15 5 1 3992.31 4395.99 149.56 o 17 5 1 1695.74 1679.66 138.88 o 19 5 1 1407.43 1293.63 121.64 o -20 6 1 39.54 97.22 90.01 o -18 6 1 93.66 113.00 81.37 o -16 6 1 145.21 156.26 78.04 o -14 6 1 121.54 70.99 79.55 o -12 6 1 697.27 495.28 81.68 o -10 6 1 140.03 185.58 95.29 o -8 6 1 850.33 846.87 75.98 o -6 6 1 99.39 26.13 57.29 o -4 6 1 3585.40 3374.01 572.73 o -2 6 1 427.81 363.47 58.05 o 0 6 1 2272.66 2898.96 367.97 o 2 6 1 746.54 682.24 62.88 o 4 6 1 2863.80 2531.06 171.31 o 6 6 1 2337.63 1964.04 90.28 o 8 6 1 2480.07 2003.66 136.85 o 10 6 1 2420.17 2236.21 273.70 o 12 6 1 569.30 775.99 154.08 o 14 6 1 400.87 447.66 85.22 o 16 6 1 356.30 409.47 166.24 o 18 6 1 87.60 117.59 88.88 o -19 7 1 1566.54 1283.39 133.90 o -17 7 1 1843.83 1743.47 265.59 o -15 7 1 3080.72 2940.29 216.93 o -13 7 1 4811.48 4992.98 734.92 o -11 7 1 8970.57 9827.84 552.46 o -9 7 1 8066.96 8663.15 431.83 o -7 7 1 13570.46 13201.33 465.28 o -5 7 1 14284.27 13628.50 475.42 o -3 7 1 23521.93 22882.48 515.33 o -1 7 1 15511.15 15693.77 1536.75 o 1 7 1 18843.40 20781.23 484.81 o 3 7 1 5252.23 7361.65 222.77 o 5 7 1 5498.01 6195.59 296.00 o 7 7 1 2586.36 3256.80 292.96 o 9 7 1 7375.86 7624.63 859.61 o 11 7 1 5268.73 5692.05 510.90 o 13 7 1 3763.48 4013.69 344.65 o 15 7 1 1926.82 1822.97 129.45 o 17 7 1 1421.51 1389.17 161.18 o -18 8 1 164.27 125.51 94.49 o -16 8 1 137.67 192.60 88.88 o -14 8 1 384.86 399.73 93.89 o -12 8 1 373.04 425.03 90.31 o -10 8 1 90.31 130.17 73.57 o -8 8 1 576.71 523.37 89.52 o -6 8 1 1533.78 1302.32 148.00 o -4 8 1 1307.71 919.42 94.49 o -2 8 1 572.29 377.11 80.13 o 0 8 1 44.25 69.94 70.24 o 2 8 1 314.60 182.41 76.61 o 4 8 1 578.82 378.39 80.24 o 6 8 1 450.88 284.55 80.99 o 8 8 1 446.08 500.07 83.85 o 10 8 1 431.44 469.97 87.45 o 12 8 1 381.29 248.71 90.96 o 14 8 1 142.33 213.77 92.06 o 16 8 1 133.20 39.60 96.76 o -17 9 1 1188.41 1355.93 138.86 o -15 9 1 1252.83 1165.03 125.43 o -13 9 1 1499.71 1365.03 129.75 o -11 9 1 2382.42 1985.25 138.07 o -9 9 1 3070.29 2654.09 250.38 o -7 9 1 2076.48 1623.64 118.21 o -5 9 1 3030.80 2436.28 136.86 o -3 9 1 2583.60 2240.16 124.70 o -1 9 1 9586.82 10776.66 874.81 o 1 9 1 4010.01 4304.26 287.89 o 3 9 1 7041.09 7291.45 624.43 o 5 9 1 3389.57 2785.60 138.86 o 7 9 1 5716.39 5898.21 244.30 o 9 9 1 2652.53 2330.35 140.47 o 11 9 1 2556.51 2464.74 149.01 o 13 9 1 1256.97 1234.52 130.88 o 15 9 1 1256.51 1241.41 247.34 o -14 10 1 500.90 420.89 108.23 o -12 10 1 848.91 713.56 115.34 o -10 10 1 1000.21 1011.76 215.92 o -8 10 1 1775.03 1495.43 165.23 o -6 10 1 1041.31 859.37 141.92 o -4 10 1 1935.23 1607.96 124.50 o -2 10 1 1229.91 1122.42 250.38 o 0 10 1 2166.95 1803.57 239.23 o 2 10 1 1352.16 1072.46 142.93 o 4 10 1 2060.62 2022.29 125.43 o 6 10 1 1503.55 1555.10 119.70 o 8 10 1 1203.32 1180.01 116.09 o 10 10 1 498.02 441.15 96.69 o 12 10 1 469.76 458.92 105.30 o -11 11 1 509.42 410.55 153.07 o -9 11 1 668.90 368.69 110.36 o -7 11 1 1295.63 972.90 129.73 o -5 11 1 1430.71 962.21 125.76 o -3 11 1 1482.68 1447.59 230.11 o -1 11 1 563.56 447.94 113.53 o 1 11 1 904.52 746.39 107.52 o 3 11 1 747.81 522.14 113.14 o 5 11 1 1061.68 1021.66 126.13 o 7 11 1 606.57 531.93 111.09 o 9 11 1 563.04 586.96 116.78 o 11 11 1 294.79 231.47 108.84 o -8 12 1 1109.11 795.54 148.91 o -6 12 1 852.93 835.14 136.19 o -4 12 1 1313.88 1406.71 172.33 o -2 12 1 1102.74 1124.66 158.14 o 0 12 1 1541.25 1435.58 150.44 o 2 12 1 1270.36 1225.67 318.30 o 4 12 1 1450.53 1226.82 526.10 o 6 12 1 1025.58 1003.58 311.20 o -23 -1 2 19.41 56.44 88.74 o -21 -1 2 1023.25 1160.65 366.96 o -19 -1 2 411.66 324.38 133.81 o -17 -1 2 1885.61 1931.21 345.67 o -15 -1 2 145.11 140.69 65.22 o -13 -1 2 207.86 330.83 130.77 o -11 -1 2 1319.18 1157.07 79.07 o -9 -1 2 203.53 234.38 40.14 o -7 -1 2 5741.57 6013.71 351.75 o -5 -1 2 2768.80 2973.92 97.82 o -3 -1 2 2642.52 3088.52 103.40 o -1 -1 2 8017.32 11276.18 165.54 o 1 -1 2 5590.53 6661.57 226.05 o 3 -1 2 30618.34 30423.41 354.70 o 5 -1 2 21205.97 24737.52 1474.92 o 7 -1 2 22418.55 23509.53 483.53 o 9 -1 2 2142.15 2214.89 174.35 o 11 -1 2 75.05 136.34 116.57 o 13 -1 2 223.82 343.90 79.55 o 15 -1 2 37.40 32.24 75.01 o 17 -1 2 174.36 247.50 112.52 o 19 -1 2 19.25 44.39 83.85 o 21 -1 2 83.12 113.17 96.76 o -24 0 2 2274.08 2230.45 131.12 o -22 0 2 3151.17 2842.66 130.45 o -20 0 2 8671.10 8215.31 173.44 o -18 0 2 5190.68 4372.78 230.11 o -16 0 2 12368.42 14406.05 307.48 o -14 0 2 6300.99 7117.03 229.04 o -12 0 2 37345.93 35810.58 545.40 o -10 0 2 37656.09 36312.04 684.24 o -8 0 2 30345.20 31608.36 421.69 o -6 0 2 21396.15 24589.95 661.94 o -4 0 2 18933.21 22814.48 280.79 o -2 0 2 36697.51 52146.03 553.47 o 0 0 2 4234.67 6754.59 122.56 o 2 0 2 9087.04 7808.31 167.01 o 4 0 2 4971.83 5396.53 174.90 o 6 0 2 48721.17 51541.71 556.22 o 8 0 2 22644.37 26641.38 460.17 o 10 0 2 23748.89 23684.40 472.36 o 12 0 2 14743.89 14521.65 349.76 o 14 0 2 7396.14 7357.73 473.39 o 16 0 2 4171.31 4611.35 150.32 o 18 0 2 2198.99 2612.35 126.71 o 20 0 2 1156.49 1167.37 111.82 o -23 1 2 41.86 78.98 85.98 o -21 1 2 990.89 1271.05 181.45 o -19 1 2 459.83 573.40 80.99 o -17 1 2 1859.78 2172.88 93.89 o -15 1 2 192.35 121.97 62.35 o -13 1 2 123.84 260.18 56.61 o -11 1 2 1585.16 1477.84 59.48 o -9 1 2 213.00 247.27 39.40 o -7 1 2 6180.42 6321.84 191.35 o 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