# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 2 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 281.23 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.8354 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 8.4254 _cell_length_b 18.0692 _cell_length_c 7.4187 _cell_angle_alpha 90.000 _cell_angle_beta 114.412 _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 0 0 -8 942.14 903.87 33.06 o 2 0 -8 695.96 783.63 28.16 o 1 1 -8 161.30 180.37 12.47 o 3 1 -8 928.62 929.33 29.39 o 0 2 -8 261.22 243.37 14.69 o 2 2 -8 15.97 20.08 9.55 o 4 2 -8 34.36 32.08 10.29 o 1 3 -8 166.43 166.24 12.49 o 3 3 -8 324.00 351.41 20.57 o 2 4 -8 583.65 581.11 26.20 o 4 4 -8 1324.84 1272.66 34.77 o 1 5 -8 83.11 93.55 14.94 o 3 5 -8 971.38 964.84 32.08 o 5 5 -8 517.14 458.42 22.77 o 2 6 -8 112.26 116.32 15.67 o 4 6 -8 427.22 393.53 21.55 o 6 6 -8 25.55 18.86 10.53 o 3 7 -8 18.67 17.39 11.02 o 5 7 -8 449.14 411.40 23.02 o 2 8 -8 624.32 641.84 29.39 o 4 8 -8 586.31 544.62 26.69 o 3 9 -8 786.29 747.87 31.10 o -1 1 -7 972.49 928.37 22.34 o 1 1 -7 927.14 998.27 26.32 o 3 1 -7 1033.92 1069.34 35.88 o -2 2 -7 410.82 375.24 16.70 o 0 2 -7 628.46 701.14 18.68 o 2 2 -7 2128.61 2196.08 32.57 o 4 2 -7 559.42 545.36 21.06 o -1 3 -7 94.65 98.93 9.52 o 1 3 -7 1307.86 1383.97 24.12 o 3 3 -7 580.66 625.92 23.02 o 5 3 -7 624.97 529.44 20.82 o -2 4 -7 62.14 55.33 9.00 o 0 4 -7 224.27 222.29 12.12 o 2 4 -7 170.84 167.50 13.96 o 4 4 -7 98.81 98.44 11.75 o 6 4 -7 439.63 419.49 19.59 o -1 5 -7 113.43 112.36 10.64 o 1 5 -7 221.23 251.33 15.31 o 3 5 -7 732.73 721.67 25.22 o 5 5 -7 408.97 359.49 18.12 o 0 6 -7 1143.41 1148.21 24.37 o 2 6 -7 1738.45 1761.69 40.16 o 4 6 -7 824.60 848.47 90.85 o 6 6 -7 1570.91 1663.63 253.33 o -1 7 -7 283.15 268.41 14.27 o 1 7 -7 1552.58 1579.25 39.92 o 3 7 -7 575.04 617.66 88.04 o 5 7 -7 628.03 651.66 104.08 o 7 7 -7 663.75 665.03 106.28 o 0 8 -7 36.54 35.51 12.00 o 2 8 -7 189.55 170.44 16.16 o 4 8 -7 2.41 1.48 6.28 o 6 8 -7 96.25 98.45 17.63 o 1 9 -7 313.10 327.16 21.55 o 3 9 -7 133.75 144.56 20.82 o 5 9 -7 342.62 371.79 46.53 o 7 9 -7 201.49 213.34 15.92 o 0 10 -7 638.62 627.15 28.41 o 2 10 -7 927.37 902.15 31.59 o 4 10 -7 190.24 189.67 30.00 o 6 10 -7 562.30 620.78 78.61 o 1 11 -7 889.35 887.70 33.30 o 3 11 -7 948.97 1030.05 127.22 o 5 11 -7 26.68 32.79 8.61 o 2 12 -7 258.80 253.45 19.84 o 4 12 -7 292.22 338.40 37.96 o 3 13 -7 113.57 105.54 14.94 o -2 0 -6 1741.99 1772.96 40.65 o 0 0 -6 6497.28 7052.65 70.77 o 2 0 -6 2206.41 2205.91 36.00 o 4 0 -6 5495.46 5206.71 50.69 o -3 1 -6 20.54 16.53 6.75 o -1 1 -6 2682.62 2786.47 45.18 o 1 1 -6 282.75 313.72 11.08 o 3 1 -6 1205.30 1211.01 18.25 o 5 1 -6 1054.99 920.03 22.53 o -2 2 -6 67.16 71.00 8.57 o 0 2 -6 1284.05 1382.95 22.85 o 2 2 -6 112.20 120.43 7.45 o 4 2 -6 123.16 131.26 10.77 o -3 3 -6 125.57 111.05 10.12 o -1 3 -6 1211.20 1202.65 22.77 o 1 3 -6 523.71 534.54 14.09 o 3 3 -6 385.06 387.90 16.65 o 5 3 -6 1357.01 1188.66 27.18 o -2 4 -6 1309.62 1356.58 25.70 o 0 4 -6 1195.92 1240.28 21.77 o 2 4 -6 656.01 700.91 14.82 o 4 4 -6 2015.14 2187.44 252.47 o 6 4 -6 1627.66 1400.49 30.86 o -3 5 -6 691.98 658.61 26.45 o -1 5 -6 1973.67 2064.57 58.04 o 1 5 -6 254.86 269.86 12.73 o 3 5 -6 1761.45 1965.53 160.40 o 5 5 -6 1760.36 1794.46 300.84 o 7 5 -6 1737.60 1655.17 35.75 o -2 6 -6 449.30 456.69 16.28 o 0 6 -6 528.43 525.11 15.05 o 2 6 -6 330.99 349.71 23.88 o 4 6 -6 412.93 461.40 47.75 o 6 6 -6 141.25 148.23 22.65 o -3 7 -6 426.07 420.35 17.32 o -1 7 -6 137.11 130.18 9.87 o 1 7 -6 643.63 619.07 23.51 o 3 7 -6 53.78 58.99 7.15 o 5 7 -6 546.23 597.23 92.69 o 7 7 -6 336.06 338.49 54.12 o -2 8 -6 934.21 920.73 22.65 o 0 8 -6 1830.67 1879.94 69.79 o 2 8 -6 1556.98 1737.40 164.44 o 4 8 -6 1005.62 1051.80 132.85 o 6 8 -6 1451.64 1604.74 222.35 o 8 8 -6 542.35 577.71 63.79 o -1 9 -6 717.45 754.13 19.68 o 1 9 -6 2241.39 2248.28 44.57 o 3 9 -6 867.28 985.52 88.04 o 5 9 -6 1535.38 1549.71 265.21 o 7 9 -6 655.27 739.74 78.00 o -2 10 -6 154.98 139.46 11.95 o 0 10 -6 319.76 307.82 20.33 o 2 10 -6 23.36 33.23 7.17 o 4 10 -6 716.40 800.34 115.46 o 6 10 -6 364.47 400.74 36.85 o 8 10 -6 83.39 74.95 9.93 o -1 11 -6 7.17 12.98 11.02 o 1 11 -6 448.07 413.85 21.55 o 3 11 -6 271.81 292.50 39.67 o 5 11 -6 349.83 383.56 55.71 o 7 11 -6 77.92 87.74 10.17 o 0 12 -6 837.29 829.42 31.35 o 2 12 -6 1048.55 1099.11 112.16 o 4 12 -6 597.13 588.47 69.67 o 6 12 -6 1301.19 1425.46 155.50 o -1 13 -6 701.35 675.14 29.88 o 1 13 -6 1401.12 1322.62 38.45 o 3 13 -6 464.48 475.78 59.51 o 5 13 -6 1631.75 1862.73 248.19 o 0 14 -6 242.29 247.58 21.30 o 2 14 -6 110.55 144.60 23.88 o 4 14 -6 143.92 143.56 23.26 o 6 14 -6 111.67 137.42 12.73 o 1 15 -6 26.16 27.18 11.51 o 3 15 -6 92.25 86.71 14.08 o 5 15 -6 16.45 20.92 8.41 o -5 1 -5 408.72 375.16 16.96 o -3 1 -5 1240.38 1197.84 28.65 o -1 1 -5 2752.38 2915.23 30.99 o 1 1 -5 1017.08 1212.03 32.69 o 3 1 -5 3158.58 3305.21 107.99 o 5 1 -5 1874.28 1535.17 26.20 o -4 2 -5 1250.64 1173.26 24.84 o -2 2 -5 1620.54 1731.36 25.88 o 0 2 -5 1373.51 1401.24 20.34 o 2 2 -5 1838.34 2082.14 27.92 o 4 2 -5 5315.35 4582.15 63.42 o 6 2 -5 396.82 368.55 14.94 o -5 3 -5 218.92 201.72 13.57 o -3 3 -5 1487.26 1493.69 25.89 o -1 3 -5 665.48 727.19 24.61 o 1 3 -5 1182.08 1319.79 18.64 o 3 3 -5 4124.10 4546.36 257.91 o 5 3 -5 3625.31 3489.14 672.33 o 7 3 -5 1282.10 1240.34 27.92 o -4 4 -5 235.16 243.01 13.30 o -2 4 -5 49.32 51.87 7.10 o 0 4 -5 557.86 624.47 21.92 o 2 4 -5 161.79 170.04 10.95 o 4 4 -5 1191.65 1226.59 194.07 o 6 4 -5 633.63 697.22 112.40 o -3 5 -5 956.10 966.25 21.82 o -1 5 -5 429.25 438.92 13.30 o 1 5 -5 242.06 255.35 7.36 o 3 5 -5 2214.50 2501.07 270.35 o 5 5 -5 1839.96 1800.31 322.27 o 7 5 -5 1678.66 1797.80 218.93 o -4 6 -5 1781.86 1710.70 30.22 o -2 6 -5 1896.59 2126.75 29.49 o 0 6 -5 1289.82 1391.48 29.14 o 2 6 -5 4260.91 4943.58 392.79 o 4 6 -5 2960.28 2998.65 487.44 o 6 6 -5 3604.96 3574.96 531.27 o 8 6 -5 541.91 646.12 61.47 o -3 7 -5 1349.03 1424.39 26.15 o -1 7 -5 615.83 627.70 15.83 o 1 7 -5 1675.31 1914.04 75.37 o 3 7 -5 2159.47 2255.90 274.02 o 5 7 -5 1847.68 1832.80 255.17 o 7 7 -5 993.48 1008.90 87.42 o 9 7 -5 233.30 306.35 22.53 o -4 8 -5 128.11 130.62 11.25 o -2 8 -5 265.43 280.88 12.53 o 0 8 -5 11.87 10.87 4.88 o 2 8 -5 272.92 291.44 34.90 o 4 8 -5 901.60 918.72 137.38 o 6 8 -5 66.91 66.59 8.45 o 8 8 -5 136.57 138.70 11.26 o -3 9 -5 90.42 92.38 9.78 o -1 9 -5 657.38 686.69 27.67 o 1 9 -5 1340.55 1565.01 140.56 o 3 9 -5 270.11 294.69 30.37 o 5 9 -5 819.04 834.69 104.93 o 7 9 -5 781.93 722.45 106.65 o -2 10 -5 1035.70 1006.20 21.89 o 0 10 -5 694.20 669.02 24.24 o 2 10 -5 2917.56 3082.10 315.04 o 4 10 -5 176.90 183.47 27.79 o 6 10 -5 1667.56 1753.72 212.80 o 8 10 -5 321.95 332.99 28.41 o -3 11 -5 1325.85 1341.05 27.09 o -1 11 -5 536.13 558.69 16.06 o 1 11 -5 1549.25 1710.01 136.28 o 3 11 -5 2445.26 2652.41 272.92 o 5 11 -5 161.54 168.04 10.60 o 7 11 -5 1148.00 1258.53 149.50 o -2 12 -5 790.18 832.97 21.00 o 0 12 -5 178.37 177.79 15.92 o 2 12 -5 1065.86 1112.70 105.67 o 4 12 -5 522.39 578.90 75.91 o 6 12 -5 736.66 763.29 86.69 o -1 13 -5 74.59 97.95 14.20 o 1 13 -5 481.55 526.23 35.88 o 3 13 -5 64.42 60.70 11.39 o 5 13 -5 4.80 7.95 6.29 o 7 13 -5 99.82 104.48 10.89 o -2 14 -5 1093.51 1065.49 35.75 o 0 14 -5 610.46 646.00 27.18 o 2 14 -5 824.32 808.93 48.24 o 4 14 -5 1965.25 2100.81 232.76 o 6 14 -5 1638.09 1667.26 130.52 o -1 15 -5 536.01 528.46 25.96 o 1 15 -5 546.13 554.76 24.49 o 3 15 -5 1438.99 1465.63 96.85 o 5 15 -5 1147.49 1215.23 61.47 o 0 16 -5 240.45 234.11 19.10 o 2 16 -5 763.20 819.77 49.47 o 4 16 -5 151.44 168.93 12.48 o 1 17 -5 5.00 9.79 7.46 o 3 17 -5 9.24 10.19 7.96 o -6 0 -4 2454.93 2363.37 51.92 o -4 0 -4 607.47 593.35 23.26 o -2 0 -4 2158.14 2203.46 36.73 o 0 0 -4 21582.81 23748.32 197.13 o 2 0 -4 17069.48 16646.69 106.52 o 4 0 -4 8417.84 6154.66 44.08 o 6 0 -4 3394.00 3642.89 37.71 o -5 1 -4 1230.70 1255.91 25.27 o -3 1 -4 168.66 172.33 9.33 o -1 1 -4 3286.23 3657.88 99.42 o 1 1 -4 4282.22 4965.33 91.59 o 3 1 -4 1538.26 1482.73 56.32 o 5 1 -4 764.23 817.49 32.45 o -6 2 -4 0.10 -0.22 6.80 o -4 2 -4 367.33 352.60 13.48 o -2 2 -4 150.10 151.69 7.88 o 0 2 -4 2367.47 2846.53 35.02 o 2 2 -4 485.51 530.07 15.09 o 4 2 -4 1216.15 1132.62 131.72 o 6 2 -4 170.81 182.44 11.26 o -5 3 -4 495.16 494.64 16.88 o -3 3 -4 125.49 121.23 8.22 o -1 3 -4 1028.89 1121.97 17.65 o 1 3 -4 1001.63 1156.28 27.63 o 3 3 -4 1596.15 1406.61 103.14 o 5 3 -4 1812.06 1863.50 310.27 o 7 3 -4 176.79 205.21 12.98 o -6 4 -4 1379.31 1286.04 55.10 o -4 4 -4 2599.61 2668.36 33.68 o -2 4 -4 1663.31 1781.17 23.89 o 0 4 -4 2174.73 2549.68 82.87 o 2 4 -4 6331.10 7069.42 285.63 o 4 4 -4 3507.53 3251.73 507.03 o 6 4 -4 1337.90 1516.55 153.79 o -5 5 -4 1471.23 1425.93 48.73 o -3 5 -4 1309.38 1353.85 28.77 o -1 5 -4 1068.97 1174.67 18.25 o 1 5 -4 2750.69 3173.92 87.33 o 3 5 -4 6061.31 6091.69 750.81 o 5 5 -4 2588.41 2468.48 386.06 o 7 5 -4 2278.71 2391.86 221.62 o -4 6 -4 38.55 42.56 7.17 o -2 6 -4 560.63 612.62 14.88 o 0 6 -4 206.68 215.55 9.71 o 2 6 -4 549.94 573.87 29.01 o 4 6 -4 400.91 407.85 59.38 o 6 6 -4 33.96 35.44 5.71 o 8 6 -4 292.68 278.19 18.86 o -5 7 -4 287.17 280.79 14.19 o -3 7 -4 966.49 993.56 20.33 o -1 7 -4 890.30 966.39 17.27 o 1 7 -4 424.14 444.20 13.45 o 3 7 -4 1839.55 1992.50 268.51 o 5 7 -4 552.34 554.96 84.48 o 7 7 -4 575.02 627.37 66.73 o 9 7 -4 262.89 286.76 21.30 o -4 8 -4 1152.69 1143.54 25.22 o -2 8 -4 1038.65 1168.36 21.55 o 0 8 -4 3824.89 4268.32 89.81 o 2 8 -4 4676.21 4980.65 415.32 o 4 8 -4 2293.80 2149.68 258.84 o 6 8 -4 1162.15 1221.30 163.95 o 8 8 -4 1079.00 1329.72 36.49 o -5 9 -4 605.28 582.72 19.84 o -3 9 -4 720.99 688.80 22.90 o -1 9 -4 1979.84 2035.03 25.47 o 1 9 -4 7608.68 8336.13 293.32 o 3 9 -4 3558.72 3668.29 456.95 o 5 9 -4 1028.90 1061.10 157.34 o 7 9 -4 945.23 1063.66 114.73 o 9 9 -4 744.71 895.05 33.30 o -4 10 -4 169.08 177.15 11.59 o -2 10 -4 99.76 106.76 8.48 o 0 10 -4 625.50 690.27 11.65 o 2 10 -4 343.68 365.64 15.06 o 4 10 -4 689.54 704.32 86.93 o 6 10 -4 159.25 159.64 16.53 o 8 10 -4 179.67 206.19 18.86 o -3 11 -4 409.00 432.01 15.40 o -1 11 -4 23.28 27.43 5.75 o 1 11 -4 476.26 520.28 45.67 o 3 11 -4 411.00 438.41 45.30 o 5 11 -4 289.27 301.19 33.92 o 7 11 -4 104.04 102.28 14.57 o -4 12 -4 847.73 847.71 22.08 o -2 12 -4 1363.80 1404.30 38.81 o 0 12 -4 1727.30 1828.24 52.16 o 2 12 -4 2262.65 2274.61 220.88 o 4 12 -4 2650.59 2655.49 166.64 o 6 12 -4 1559.68 1615.79 121.83 o 8 12 -4 536.21 680.29 30.12 o -3 13 -4 822.89 843.83 38.20 o -1 13 -4 1654.94 1761.58 25.86 o 1 13 -4 2287.58 2375.94 180.48 o 3 13 -4 1664.58 1490.97 106.03 o 5 13 -4 2650.88 2774.04 215.62 o 7 13 -4 1147.32 1189.33 105.30 o -2 14 -4 259.22 254.73 12.88 o 0 14 -4 539.46 557.98 20.33 o 2 14 -4 58.32 54.78 7.07 o 4 14 -4 359.03 387.06 42.98 o 6 14 -4 97.84 97.81 15.43 o -3 15 -4 23.09 26.76 8.39 o -1 15 -4 93.67 95.01 13.71 o 1 15 -4 96.74 110.70 9.43 o 3 15 -4 63.06 62.87 8.21 o 5 15 -4 191.24 188.95 19.59 o 7 15 -4 82.10 89.64 10.82 o -2 16 -4 446.41 457.44 24.49 o 0 16 -4 607.51 618.34 17.91 o 2 16 -4 12.97 7.98 6.17 o 4 16 -4 666.81 663.84 19.39 o 6 16 -4 308.63 304.94 15.36 o -1 17 -4 1016.99 955.54 32.08 o 1 17 -4 988.21 968.68 22.42 o 3 17 -4 1577.73 1647.00 67.83 o 5 17 -4 1133.27 1184.82 26.75 o 0 18 -4 474.40 439.26 17.05 o 2 18 -4 1014.49 1007.71 23.81 o 4 18 -4 675.33 708.09 21.46 o 1 19 -4 68.21 68.41 10.47 o 3 19 -4 46.42 50.54 10.04 o -7 1 -3 1010.25 912.15 23.62 o -5 1 -3 817.35 831.35 19.13 o -3 1 -3 894.08 914.11 16.62 o -1 1 -3 13001.17 14848.63 65.26 o 1 1 -3 3868.55 4260.22 71.74 o 3 1 -3 2354.30 1967.78 241.82 o 5 1 -3 2254.73 2406.96 29.14 o -6 2 -3 888.59 875.03 33.18 o -4 2 -3 755.23 779.77 16.97 o -2 2 -3 2694.75 2968.82 26.93 o 0 2 -3 15883.20 17316.23 379.74 o 2 2 -3 1612.86 1600.57 62.57 o 4 2 -3 3111.61 3383.05 275.56 o -7 3 -3 492.47 495.67 30.73 o -5 3 -3 646.86 632.53 16.88 o -3 3 -3 775.55 810.45 16.10 o -1 3 -3 7865.94 9119.97 319.14 o 1 3 -3 3393.87 3869.01 87.31 o 3 3 -3 7124.76 6123.31 770.73 o 5 3 -3 3774.41 3918.39 341.49 o -6 4 -3 306.84 288.40 13.59 o -4 4 -3 393.31 388.61 12.55 o -2 4 -3 1415.62 1602.49 20.26 o 0 4 -3 5859.54 6923.25 96.08 o 2 4 -3 213.49 233.17 12.05 o 4 4 -3 1407.90 1551.70 276.35 o 6 4 -3 981.10 1105.60 91.59 o -5 5 -3 308.73 311.82 12.64 o -3 5 -3 3929.01 4193.71 35.76 o -1 5 -3 1252.22 1367.50 21.49 o 1 5 -3 4410.71 4806.82 132.81 o 3 5 -3 4355.85 4580.85 733.92 o 5 5 -3 2807.23 2911.93 335.37 o 7 5 -3 1905.07 2111.88 38.94 o -6 6 -3 1092.92 1044.64 77.51 o -4 6 -3 2091.39 2123.99 39.30 o -2 6 -3 3866.19 4270.19 33.67 o 0 6 -3 3867.24 4166.22 51.89 o 2 6 -3 6014.68 6269.11 409.90 o 4 6 -3 2070.03 1935.33 332.06 o 6 6 -3 5590.12 5941.94 480.95 o 8 6 -3 1246.00 1404.41 34.77 o -5 7 -3 808.63 816.09 30.86 o -3 7 -3 1844.36 1971.22 25.36 o -1 7 -3 4909.66 5404.08 26.82 o 1 7 -3 7024.89 7466.00 235.27 o 3 7 -3 1619.68 1582.89 197.50 o 5 7 -3 2084.80 2113.18 262.27 o 7 7 -3 2177.05 2465.98 43.34 o 9 7 -3 215.73 234.60 20.33 o -6 8 -3 41.81 45.78 8.74 o -4 8 -3 53.02 54.37 7.10 o -2 8 -3 1214.20 1281.62 19.39 o 0 8 -3 478.05 519.99 10.77 o 2 8 -3 100.08 108.17 9.77 o 4 8 -3 804.58 797.03 95.26 o 6 8 -3 252.35 270.64 21.18 o 8 8 -3 242.97 260.56 18.61 o -5 9 -3 171.14 177.17 11.32 o -3 9 -3 493.81 514.87 14.11 o -1 9 -3 455.86 491.82 9.28 o 1 9 -3 5513.70 5838.64 201.24 o 3 9 -3 322.07 301.33 38.69 o 5 9 -3 995.65 954.91 112.52 o 7 9 -3 774.30 859.54 27.92 o 9 9 -3 170.65 185.13 20.08 o -6 10 -3 251.94 260.79 14.36 o -4 10 -3 667.37 688.10 33.67 o -2 10 -3 3720.92 3911.00 34.80 o 0 10 -3 2656.58 2627.94 59.71 o 2 10 -3 8118.82 7765.39 891.99 o 4 10 -3 352.88 406.00 24.37 o 6 10 -3 2146.00 2247.61 235.46 o 8 10 -3 844.64 948.19 31.83 o -5 11 -3 163.48 165.68 11.60 o -3 11 -3 2265.97 2360.48 93.30 o -1 11 -3 1253.02 1271.00 32.91 o 1 11 -3 4127.48 3941.81 129.67 o 3 11 -3 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