# Acta C FILE AB1344 # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_9584 _shelx_title ' TRS19A' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1201.88 _exptl_crystal_F_000 3152.00 _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 4 0 0 4881.83 7412.36 356.59 o 6 0 0 581383.81 572756.13 2420.59 o 8 0 0 214227.34 223790.56 1796.55 o 10 0 0 72393.97 73201.89 1210.80 o 12 0 0 212545.55 201713.66 2152.64 o 14 0 0 137755.14 139116.83 2006.58 o 16 0 0 2421.41 2934.82 674.90 o 18 0 0 107683.78 102336.07 2109.83 o 20 0 0 99312.20 91868.52 2179.84 o 22 0 0 20579.09 20787.54 1356.36 o 24 0 0 31330.58 33729.07 1649.49 o 26 0 0 16562.09 17460.37 1350.31 o 3 1 0 42651.97 32372.22 532.37 o 5 1 0 60192.57 55289.23 795.28 o 7 1 0 6474.68 5711.00 476.97 o 9 1 0 23449.34 22695.91 702.61 o 11 1 0 9175.54 9037.16 597.34 o 13 1 0 16710.87 18381.56 813.41 o 15 1 0 13610.35 13341.94 808.88 o 17 1 0 210.36 30.72 1244.04 o 19 1 0 18909.56 19445.79 1032.00 o 21 1 0 5364.94 6433.24 882.41 o 23 1 0 1271.45 1736.11 1589.05 o 25 1 0 4370.87 6896.11 933.28 o 0 2 0 540200.50 622330.38 1903.83 o 2 2 0 290525.38 267355.09 1443.99 o 4 2 0 216188.91 201620.48 1498.89 o 6 2 0 301328.03 306930.16 2040.32 o 8 2 0 196889.66 186405.94 1795.55 o 10 2 0 150434.88 140129.17 1753.24 o 12 2 0 144804.23 131902.91 1894.26 o 14 2 0 41967.86 37607.25 1209.29 o 16 2 0 30078.07 29391.56 1155.40 o 18 2 0 77854.27 72954.09 1853.97 o 20 2 0 70027.21 67497.44 1982.91 o 22 2 0 36130.99 34653.79 1568.40 o 24 2 0 20969.46 20064.79 1422.84 o 26 2 0 10158.65 10589.95 1175.04 o 1 3 0 669.22 1241.02 735.85 o 3 3 0 1869.25 3599.66 498.12 o 5 3 0 839.72 1164.46 877.38 o 7 3 0 37.64 14.10 860.75 o 9 3 0 960.90 1992.98 499.63 o 11 3 0 7408.81 8827.14 627.06 o 13 3 0 19082.75 19369.74 889.46 o 15 3 0 9384.04 9300.58 798.30 o 17 3 0 3194.29 1854.47 1440.47 o 19 3 0 5564.49 4935.36 837.59 o 21 3 0 1.16 41.30 1608.69 o 23 3 0 1108.03 46.34 1656.54 o 25 3 0 20.85 51.88 1518.53 o 0 4 0 6342.19 7844.50 480.49 o 2 4 0 550032.13 582072.38 2791.28 o 4 4 0 263267.09 239935.88 2028.24 o 6 4 0 77935.07 84073.38 1272.24 o 8 4 0 118675.97 111457.35 1581.99 o 10 4 0 180669.75 164354.20 2079.11 o 12 4 0 21686.62 21650.31 924.72 o 14 4 0 33070.30 30774.11 1121.15 o 16 4 0 121128.51 117690.64 2214.09 o 18 4 0 13976.02 13101.19 1046.60 o 20 4 0 23382.83 19497.17 1323.11 o 22 4 0 45340.55 42134.15 1743.17 o 24 4 0 10250.26 9055.30 1188.64 o 1 5 0 3982.18 3789.03 452.79 o 3 5 0 139008.53 145548.56 1576.96 o 5 5 0 14538.50 13749.40 644.18 o 7 5 0 33.00 425.09 863.78 o 9 5 0 4602.63 4964.57 585.76 o 11 5 0 477.35 1055.67 1035.52 o 13 5 0 31462.75 32230.18 1215.33 o 15 5 0 17898.79 19076.11 1063.73 o 17 5 0 1829.23 1491.34 766.07 o 19 5 0 7355.32 6818.04 915.65 o 21 5 0 6522.02 6842.72 927.74 o 23 5 0 2476.91 3692.33 806.36 o 25 5 0 768.71 116.85 1809.65 o 0 6 0 24133.40 26235.13 798.80 o 2 6 0 197330.17 199123.33 1989.96 o 4 6 0 236504.16 223073.86 2244.31 o 6 6 0 26970.24 27264.10 922.20 o 8 6 0 59711.87 57195.58 1318.58 o 10 6 0 94515.39 89649.39 1741.15 o 12 6 0 11415.59 11574.60 851.18 o 14 6 0 34564.93 30853.69 1248.07 o 16 6 0 54057.82 53097.30 1728.56 o 18 6 0 16127.47 14083.83 1110.57 o 20 6 0 13649.45 12744.10 1081.36 o 22 6 0 20110.87 17359.13 1331.17 o 24 6 0 6975.15 6249.41 1016.89 o 1 7 0 33082.74 32042.32 971.06 o 3 7 0 10054.04 9058.82 622.52 o 5 7 0 23118.65 19964.56 845.64 o 7 7 0 241.34 863.27 965.01 o 9 7 0 991.70 787.22 1202.24 o 11 7 0 389.03 1366.93 1159.93 o 13 7 0 902.22 1577.97 1335.71 o 15 7 0 1698.43 2622.56 759.02 o 17 7 0 292.37 969.54 1399.67 o 19 7 0 1904.33 1167.48 1593.58 o 21 7 0 2477.87 3833.35 897.02 o 23 7 0 1269.88 51.88 2072.06 o 0 8 0 162078.59 176689.33 2218.62 o 2 8 0 9111.44 9853.09 718.72 o 4 8 0 14136.38 12871.52 775.64 o 6 8 0 99089.92 91586.97 1822.24 o 8 8 0 12442.73 9798.70 879.39 o 10 8 0 631.01 1974.85 1279.30 o 12 8 0 36347.65 33452.57 1344.27 o 14 8 0 20228.04 20355.91 1193.67 o 16 8 0 1163.43 296.66 1509.47 o 18 8 0 13982.27 15217.07 1208.78 o 20 8 0 15263.27 15340.97 1300.45 o 22 8 0 2683.15 3775.43 919.68 o 1 9 0 65010.99 62477.46 1459.61 o 3 9 0 4290.70 3557.85 646.20 o 5 9 0 15541.20 15307.22 909.61 o 7 9 0 23146.32 22885.29 1098.99 o 9 9 0 1859.16 339.47 1383.55 o 11 9 0 2250.01 32.23 1605.67 o 13 9 0 19927.75 19925.78 1199.21 o 15 9 0 2533.64 1946.64 1507.96 o 17 9 0 715.70 42.31 1581.99 o 19 9 0 15001.57 15030.21 1281.81 o 21 9 0 2126.03 51.37 1891.75 o 0 10 0 82518.35 87364.79 1825.77 o 2 10 0 16283.50 16806.11 950.91 o 4 10 0 9102.85 7524.67 757.50 o 6 10 0 40013.70 42842.80 1449.53 o 8 10 0 1635.00 1839.87 1420.82 o 10 10 0 2094.86 2550.03 1558.32 o 12 10 0 15982.06 16014.36 1109.06 o 14 10 0 2720.16 1473.71 1642.43 o 16 10 0 148.40 530.86 1479.75 o 18 10 0 8985.28 8605.53 1104.53 o 20 10 0 3890.32 3771.40 1035.02 o 1 11 0 53685.89 52202.30 1575.95 o 3 11 0 23694.39 24121.27 1134.24 o 5 11 0 9186.81 7694.41 868.31 o 7 11 0 10382.92 10003.18 946.38 o 9 11 0 1357.74 2615.50 1400.17 o 11 11 0 8074.40 7613.82 965.52 o 13 11 0 7747.14 7834.93 1020.92 o 15 11 0 672.05 1394.13 1541.20 o 17 11 0 4459.11 4839.16 898.03 o 19 11 0 6845.82 6602.98 1073.80 o 0 12 0 1985.36 2636.15 729.80 o 2 12 0 6033.23 4553.59 846.65 o 4 12 0 9568.65 9880.29 973.07 o 6 12 0 3422.74 4019.20 762.54 o 8 12 0 289.87 38.28 1507.45 o 10 12 0 1506.04 1748.20 1496.37 o 12 12 0 24.27 636.12 1454.57 o 14 12 0 124.09 830.03 1569.91 o 16 12 0 3216.42 2709.19 1781.95 o 18 12 0 327.10 53.39 1788.50 o 1 13 0 5860.47 5207.84 828.52 o 3 13 0 31377.54 31016.87 1443.49 o 5 13 0 8186.74 8271.60 925.73 o 7 13 0 3033.11 3172.05 761.53 o 9 13 0 16879.87 16930.01 1259.65 o 11 13 0 8048.34 9651.13 1030.99 o 13 13 0 407.60 47.85 1623.80 o 15 13 0 5219.77 5562.92 1071.28 o 0 14 0 3205.26 4699.14 949.90 o 2 14 0 3314.74 2111.84 1651.50 o 4 14 0 3850.58 634.11 1916.42 o 6 14 0 1876.28 43.82 1739.14 o 8 14 0 21.25 45.83 1507.96 o 10 14 0 223.45 47.85 1776.41 o 12 14 0 3321.68 3500.94 1779.43 o 14 14 0 18.62 722.25 1559.83 o 1 15 0 12104.83 11177.21 1239.51 o 3 15 0 16745.02 16743.66 1252.10 o 5 15 0 5076.23 2712.71 1941.10 o 7 15 0 1086.06 48.85 1873.11 o 9 15 0 9526.50 7293.49 1159.93 o 11 15 0 4495.32 3727.08 1003.79 o 0 16 0 359.00 50.37 1724.03 o 2 16 0 12.99 50.87 1869.08 o 4 16 0 696.05 51.37 1908.87 o 6 16 0 12.11 661.81 1755.76 o 8 16 0 474.83 53.89 1834.33 o -25 1 1 79.61 50.87 1679.70 o -23 1 1 164.13 335.44 1419.31 o -21 1 1 5176.35 4793.83 844.13 o -19 1 1 1529.51 885.94 1496.88 o -17 1 1 3558.68 30.72 1505.44 o -15 1 1 29352.64 30744.89 1103.52 o -13 1 1 42.57 22.66 1123.16 o -11 1 1 1627.73 1509.47 832.05 o -9 1 1 36863.87 36674.48 849.67 o -7 1 1 185.10 933.28 422.57 o -5 1 1 140531.31 147630.69 1239.00 o -3 1 1 48019.63 60433.11 692.53 o 3 1 1 46135.15 40746.06 652.74 o 5 1 1 59488.30 66920.25 914.14 o 7 1 1 1407.18 1475.72 804.34 o 9 1 1 694.63 173.76 845.64 o 11 1 1 15239.94 14844.36 679.94 o 13 1 1 450.67 715.70 954.94 o 15 1 1 158.27 244.27 1173.02 o 17 1 1 17929.46 15670.87 1015.88 o 19 1 1 873.69 1377.51 1350.31 o 21 1 1 12.32 82.60 1397.66 o 23 1 1 2799.17 45.33 1749.71 o 25 1 1 44.10 50.87 1702.37 o -26 2 1 54.09 53.89 1920.45 o -24 2 1 7853.18 7953.29 1123.66 o -22 2 1 107.26 1094.96 1515.51 o -20 2 1 745.16 37.77 1575.95 o -18 2 1 30139.37 29896.23 1311.53 o -16 2 1 2207.90 2259.42 666.85 o -14 2 1 9823.13 10070.17 730.81 o -12 2 1 80252.98 75632.05 1431.40 o -10 2 1 2452.97 1980.89 479.99 o -8 2 1 1254.80 850.18 811.40 o -6 2 1 41681.64 39101.61 806.36 o -4 2 1 144666.03 158948.92 1326.14 o -2 2 1 40951.15 47822.98 683.97 o 0 2 1 164516.92 173093.72 1074.81 o 2 2 1 178958.88 180438.06 1191.66 o 4 2 1 398834.81 380067.56 2023.20 o 6 2 1 34604.46 36318.89 793.26 o 8 2 1 24482.33 23306.85 737.36 o 10 2 1 2730.86 1668.62 934.29 o 12 2 1 10590.47 9836.98 713.18 o 14 2 1 40120.19 37315.13 1153.38 o 16 2 1 14456.57 16301.95 943.86 o 18 2 1 197.29 1666.11 1352.33 o 20 2 1 34129.61 30942.83 1432.41 o 22 2 1 121.63 43.31 1535.15 o 24 2 1 241.42 48.35 1560.84 o 26 2 1 3291.97 4608.49 941.84 o -25 3 1 77.49 51.88 1777.92 o -23 3 1 115.28 46.34 1768.85 o -21 3 1 19631.70 18710.95 1225.91 o -19 3 1 21.20 36.26 1415.28 o -17 3 1 19366.24 16598.61 1055.17 o -15 3 1 36027.43 40053.02 1303.97 o -13 3 1 6508.67 6692.13 658.79 o -11 3 1 1587.09 2084.65 473.44 o -9 3 1 43785.56 46992.45 1051.64 o -7 3 1 14389.88 14995.96 657.28 o -5 3 1 1365.22 1514.50 880.40 o -3 3 1 113496.01 127196.20 1280.30 o -1 3 1 191340.88 201992.69 1418.31 o 1 3 1 44592.23 38736.46 715.20 o 3 3 1 3285.13 5302.02 445.24 o 5 3 1 31231.86 31486.78 786.21 o 7 3 1 1555.31 458.33 869.32 o 9 3 1 10475.80 10523.46 603.38 o 11 3 1 12644.98 11873.27 722.25 o 13 3 1 10342.82 10915.81 748.94 o 15 3 1 465.52 28.20 1187.13 o 17 3 1 14941.94 13947.34 965.52 o 19 3 1 108.11 36.77 1586.53 o 21 3 1 1379.90 303.71 1489.32 o 23 3 1 5634.13 4906.15 872.84 o 25 3 1 45.01 51.88 1616.24 o -24 4 1 3640.03 4315.36 984.65 o -22 4 1 3499.91 4276.57 808.88 o -20 4 1 7425.37 7319.18 947.38 o -18 4 1 16862.94 17575.20 1151.87 o -16 4 1 1235.47 1372.47 1333.19 o -14 4 1 864.25 1891.24 1216.84 o -12 4 1 51542.63 48116.11 1301.96 o -10 4 1 40283.44 38001.63 1109.56 o -8 4 1 5638.39 6046.43 537.40 o -6 4 1 58165.21 59390.03 1118.63 o -4 4 1 70156.89 78155.88 1148.85 o -2 4 1 16282.16 16819.71 645.19 o 0 4 1 109171.20 111001.53 1238.00 o 2 4 1 211820.84 211958.59 1687.76 o 4 4 1 6373.25 7206.36 502.65 o 6 4 1 977.73 400.41 884.93 o 8 4 1 43904.99 44525.52 1056.17 o 10 4 1 32400.15 33002.30 998.76 o 12 4 1 39033.35 39805.73 1193.67 o 14 4 1 20008.31 20263.23 1028.98 o 16 4 1 583.58 1816.70 626.55 o 18 4 1 21374.27 19871.89 1133.74 o 20 4 1 27447.39 28627.51 1478.24 o 22 4 1 4502.93 5011.92 1054.66 o 24 4 1 1111.51 50.37 1767.85 o -25 5 1 1717.57 536.90 1913.91 o -23 5 1 3023.62 3005.34 1633.37 o -21 5 1 652.03 43.31 1634.38 o -19 5 1 8061.86 7615.84 913.13 o -17 5 1 638.47 938.32 1400.68 o -15 5 1 3775.77 2556.58 1491.34 o -13 5 1 15224.93 13645.65 919.18 o -11 5 1 25285.21 26387.73 1022.93 o -9 5 1 15983.83 18045.62 796.29 o -7 5 1 278.54 276.01 961.49 o -5 5 1 12535.09 13625.00 681.96 o -3 5 1 12687.93 14377.97 642.67 o -1 5 1 5890.65 6045.93 512.22 o 1 5 1 78479.66 88088.55 1234.47 o 3 5 1 1473.95 1312.03 846.15 o 5 5 1 2245.27 3627.86 441.71 o 7 5 1 9365.04 9729.70 612.95 o 9 5 1 14578.49 15463.86 746.93 o 11 5 1 1678.05 1709.42 1171.51 o 13 5 1 2428.78 3078.37 644.68 o 15 5 1 1201.81 1902.32 1339.73 o 17 5 1 595.99 34.75 1760.79 o 19 5 1 6982.03 7287.45 909.11 o 21 5 1 1197.17 143.04 1570.91 o 23 5 1 309.25 48.85 1801.09 o 25 5 1 409.16 1586.53 1471.69 o -24 6 1 976.70 1450.04 821.97 o -22 6 1 17954.31 20004.86 1397.15 o -20 6 1 18528.98 17152.13 1303.47 o -18 6 1 336.31 1268.72 1354.84 o -16 6 1 18811.84 17809.40 1159.42 o -14 6 1 47240.69 45357.57 1509.97 o -12 6 1 15639.62 15646.69 950.91 o -10 6 1 77408.60 78525.06 1690.79 o -8 6 1 111903.41 110247.05 1797.56 o -6 6 1 2273.93 2718.75 570.14 o -4 6 1 9177.14 10941.00 656.27 o -2 6 1 261425.03 252482.55 2240.78 o 0 6 1 23972.46 23297.78 770.10 o 2 6 1 44622.07 49688.04 1036.03 o 4 6 1 177885.73 173139.53 1936.57 o 6 6 1 5914.70 5125.24 548.49 o 8 6 1 34425.80 35765.88 1078.84 o 10 6 1 144894.84 136546.66 2083.14 o 12 6 1 28817.43 30736.33 1211.30 o 14 6 1 1614.17 581.22 1395.14 o 16 6 1 43241.39 41293.04 1584.51 o 18 6 1 21126.15 22332.27 1246.05 o 20 6 1 1920.80 2025.22 776.14 o 22 6 1 13482.75 11552.94 1189.14 o 24 6 1 5955.57 7736.21 1081.36 o -23 7 1 3567.34 2767.61 1812.17 o -21 7 1 167.20 46.84 1797.56 o -19 7 1 7871.76 7680.31 975.59 o -17 7 1 15357.28 16519.53 1152.88 o -15 7 1 8466.47 7634.47 908.60 o -13 7 1 3318.02 1078.34 1486.30 o -11 7 1 51885.89 48577.47 1503.42 o -9 7 1 8394.75 8577.32 793.77 o -7 7 1 218.07 211.54 1094.96 o -5 7 1 56863.68 59607.11 1372.98 o -3 7 1 11848.97 10899.19 669.36 o -1 7 1 8068.68 8996.87 614.97 o 1 7 1 227716.58 251103.53 2432.68 o 3 7 1 6594.81 6585.85 560.07 o 5 7 1 10828.15 10998.92 683.47 o 7 7 1 62407.01 56814.32 1368.95 o 9 7 1 8943.65 8950.54 762.54 o 11 7 1 38.62 27.70 1199.72 o 13 7 1 27846.32 31868.56 1341.25 o 15 7 1 5683.07 6072.62 847.16 o 17 7 1 2661.03 1869.08 1603.15 o 19 7 1 14765.70 15908.09 1164.96 o 21 7 1 6968.87 6020.75 1022.93 o 23 7 1 81.74 687.50 1581.99 o -22 8 1 17482.71 17913.16 1423.85 o -20 8 1 21433.07 22030.07 1452.55 o -18 8 1 3588.56 2416.06 912.63 o -16 8 1 19835.23 21283.15 1241.02 o -14 8 1 46481.68 47447.76 1634.88 o -12 8 1 16833.86 17768.10 1081.36 o -10 8 1 40795.77 38883.53 1383.55 o -8 8 1 103529.19 103400.30 1968.30 o -6 8 1 14514.33 13311.72 825.50 o -4 8 1 58688.94 55663.95 1350.31 o -2 8 1 219733.69 217922.94 2477.50 o 0 8 1 18644.96 17960.50 865.29 o 2 8 1 15673.62 15446.23 859.24 o 4 8 1 146255.81 139427.08 2016.65 o 6 8 1 46872.18 47674.90 1294.41 o 8 8 1 19480.44 20730.63 988.68 o 10 8 1 105399.65 103368.59 2026.22 o 12 8 1 38075.34 36943.94 1381.03 o 14 8 1 3147.10 2457.35 1600.13 o 16 8 1 28664.99 27210.21 1352.33 o 18 8 1 10034.19 11033.67 1055.17 o 20 8 1 7231.05 7593.17 1033.51 o 22 8 1 15469.97 12387.00 1383.55 o -21 9 1 1378.58 51.37 1987.94 o -19 9 1 1435.34 46.84 1885.70 o -17 9 1 1541.49 1985.93 747.43 o -15 9 1 275.47 38.78 1475.22 o -13 9 1 78.48 1168.99 1480.76 o -11 9 1 9656.70 9977.50 923.21 o -9 9 1 4018.65 2762.07 1472.20 o -7 9 1 951.12 163.69 1305.99 o -5 9 1 3289.75 5325.19 693.54 o -3 9 1 484.99 1630.85 1171.51 o -1 9 1 11247.73 10842.78 815.93 o 1 9 1 7726.54 7834.93 740.38 o 3 9 1 218.19 25.18 1153.88 o 5 9 1 628.87 2193.94 550.50 o 7 9 1 4771.91 5085.45 657.28 o 9 9 1 5483.76 5102.58 735.85 o 11 9 1 4750.90 4681.01 926.23 o 13 9 1 5943.99 5214.89 820.97 o 15 9 1 92.93 38.78 1460.61 o 17 9 1 72.01 523.30 1549.76 o 19 9 1 2721.76 2540.96 1742.16 o 21 9 1 1159.49 395.88 1864.55 o -20 10 1 8854.33 9511.61 1151.87 o -18 10 1 19071.73 19492.13 1353.84 o -16 10 1 10773.11 11763.98 1107.55 o -14 10 1 18927.99 19877.43 1307.00 o -12 10 1 55419.11 53355.68 1817.20 o -10 10 1 32173.40 32812.92 1468.17 o -8 10 1 20672.64 20448.58 1129.20 o -6 10 1 51311.57 47779.67 1546.23 o -4 10 1 34543.23 35863.08 1339.23 o -2 10 1 24812.73 22736.71 1098.48 o 0 10 1 105156.96 105633.03 2053.42 o 2 10 1 85799.48 83681.52 1820.23 o 4 10 1 22471.28 23939.44 1093.95 o 6 10 1 43662.80 42248.48 1467.16 o 8 10 1 66787.27 64973.60 1748.71 o 10 10 1 29784.08 30542.93 1345.27 o 12 10 1 22709.51 22077.41 1192.16 o 14 10 1 40608.53 36169.31 1566.89 o 16 10 1 13384.13 14354.30 1164.46 o 18 10 1 9727.11 9346.92 1097.47 o 20 10 1 15573.21 15784.69 1318.58 o -19 11 1 24.72 52.38 1784.47 o -17 11 1 505.72 389.33 1674.67 o -15 11 1 6063.95 5891.31 993.72 o -13 11 1 482.85 1073.80 1505.94 o -11 11 1 584.23 2147.60 1406.22 o -9 11 1 14185.75 16455.06 1150.36 o -7 11 1 2817.22 2274.02 1464.14 o -5 11 1 12754.61 12276.20 981.63 o -3 11 1 100.44 3984.95 710.16 o -1 11 1 10110.02 9156.53 867.30 o 1 11 1 306.41 1225.40 1317.07 o 3 11 1 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