# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1141.49 _exptl_crystal_F_000 4528.00 _reflns_d_resolution_high 0.8409 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 42.3436 _cell_length_b 7.2455 _cell_length_c 32.7675 _cell_angle_alpha 90.000 _cell_angle_beta 96.480 _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 4 0 0 9696.85 9347.61 312.10 o 6 0 0 322.47 384.55 160.98 o 8 0 0 3150.70 3597.50 498.57 o 10 0 0 587.03 151.37 300.72 o 12 0 0 61611.55 61560.93 1472.59 o 14 0 0 513.18 341.33 309.11 o 16 0 0 1533.30 1125.98 374.02 o 18 0 0 356.43 0.00 335.42 o 20 0 0 5439.09 5464.20 561.33 o 22 0 0 598.27 234.10 388.72 o 24 0 0 56397.94 55970.81 1642.50 o 26 0 0 1800.85 2314.56 518.62 o 28 0 0 6183.34 7473.26 1450.08 o 30 0 0 318.82 1119.81 910.36 o 32 0 0 25618.33 26037.00 2640.87 o 34 0 0 72.78 2240.25 1530.12 o 36 0 0 1228.79 0.00 1390.78 o 38 0 0 30.70 0.00 1489.93 o 40 0 0 5434.03 6270.55 2067.41 o 42 0 0 10.98 0.00 1546.20 o 44 0 0 7202.15 2536.36 1952.18 o 46 0 0 1.09 0.00 1685.55 o 48 0 0 1344.50 933.88 1922.70 o 50 0 0 4.31 0.00 1992.37 o 1 1 0 40932.26 44768.40 839.73 o 3 1 0 8924.88 8848.74 325.81 o 5 1 0 4702.18 4897.72 379.98 o 7 1 0 40312.00 40123.45 854.85 o 9 1 0 29554.27 30158.63 645.77 o 11 1 0 30333.43 30132.17 694.60 o 13 1 0 12135.17 12030.10 402.23 o 15 1 0 45774.76 46933.55 1093.65 o 17 1 0 888.39 1190.89 358.76 o 19 1 0 6384.28 6580.11 538.64 o 21 1 0 101.71 0.00 357.68 o 23 1 0 57156.70 56431.19 1534.40 o 25 1 0 6342.39 5796.43 667.84 o 27 1 0 7209.56 7370.50 720.73 o 29 1 0 990.49 197.68 505.18 o 31 1 0 1778.78 1887.49 561.83 o 33 1 0 3458.78 3832.49 638.78 o 35 1 0 1572.76 1168.39 797.88 o 37 1 0 1556.39 1750.36 807.75 o 39 1 0 336.89 0.00 942.83 o 41 1 0 2103.67 2283.11 1287.93 o 43 1 0 880.08 1407.38 1241.57 o 45 1 0 1.92 0.00 2187.32 o 47 1 0 256.17 0.00 1190.64 o 49 1 0 126.49 0.00 1303.13 o 0 2 0 1207.05 1510.13 459.48 o 2 2 0 472649.09 477701.00 8396.31 o 4 2 0 3450.41 3653.80 304.25 o 6 2 0 149842.83 152634.94 3010.68 o 8 2 0 25.01 176.97 253.60 o 10 2 0 46362.42 46003.86 939.34 o 12 2 0 2489.41 2855.09 373.64 o 14 2 0 30171.15 31606.01 907.35 o 16 2 0 813.15 1124.00 353.44 o 18 2 0 5515.47 6007.55 417.51 o 20 2 0 440.90 319.56 258.14 o 22 2 0 11414.54 11135.55 520.31 o 24 2 0 1854.38 1504.04 499.22 o 26 2 0 149.36 318.20 473.33 o 28 2 0 853.67 1472.85 585.70 o 30 2 0 5797.94 5662.64 812.87 o 32 2 0 21.69 0.00 659.22 o 34 2 0 3391.12 4308.50 927.13 o 36 2 0 0.61 0.00 717.66 o 38 2 0 10.10 1067.86 835.53 o 40 2 0 4.42 244.80 747.59 o 42 2 0 1348.67 2826.09 1292.08 o 44 2 0 24.73 1432.02 1899.25 o 46 2 0 4203.28 3867.73 1504.03 o 48 2 0 45.52 0.00 1173.85 o 1 3 0 21489.84 21274.83 591.39 o 3 3 0 17112.57 17095.42 597.68 o 5 3 0 6423.74 6351.75 418.38 o 7 3 0 3854.75 4352.99 389.83 o 9 3 0 1411.22 1685.81 357.02 o 11 3 0 19554.25 18497.02 849.33 o 13 3 0 9645.41 8513.46 789.96 o 15 3 0 32951.28 32135.91 818.82 o 17 3 0 1348.57 1240.29 310.07 o 19 3 0 629.32 251.17 322.56 o 21 3 0 173.37 731.13 410.38 o 23 3 0 486.03 325.27 388.53 o 25 3 0 241.10 89.32 385.27 o 27 3 0 6658.83 6523.08 638.54 o 29 3 0 7421.14 6976.75 911.48 o 31 3 0 1893.75 1879.95 747.39 o 33 3 0 259.53 1609.87 802.68 o 35 3 0 1888.54 3767.55 926.55 o 37 3 0 1966.97 2219.88 909.15 o 39 3 0 369.31 0.00 952.09 o 41 3 0 2.16 2021.59 1008.30 o 43 3 0 32.30 0.00 935.09 o 45 3 0 2052.63 1795.40 1677.51 o 0 4 0 1319.17 792.87 374.81 o 2 4 0 2613.81 2483.91 320.60 o 4 4 0 7469.48 6415.86 487.85 o 6 4 0 2391.60 1890.47 363.83 o 8 4 0 7357.27 7175.49 513.09 o 10 4 0 449.50 191.46 344.18 o 12 4 0 83975.88 85944.80 1928.92 o 14 4 0 4452.79 3589.46 573.76 o 16 4 0 26532.40 26775.81 1435.03 o 18 4 0 5611.64 5437.93 722.77 o 20 4 0 7683.79 7376.54 1380.63 o 22 4 0 3914.82 3119.08 620.80 o 24 4 0 133.08 204.19 499.22 o 26 4 0 3500.20 3366.45 919.37 o 28 4 0 19.42 233.28 595.28 o 30 4 0 270.00 328.76 658.50 o 32 4 0 2864.11 2897.63 794.61 o 34 4 0 115.89 786.72 807.50 o 36 4 0 831.86 965.84 884.92 o 38 4 0 278.70 1712.84 1183.74 o 40 4 0 79.24 1075.39 1238.41 o 42 4 0 10.06 826.55 1270.00 o 44 4 0 152.46 0.00 1400.63 o 1 5 0 432.05 669.20 300.25 o 3 5 0 3702.38 3515.97 376.83 o 5 5 0 2232.38 2857.12 383.65 o 7 5 0 11461.73 11761.86 584.73 o 9 5 0 300.86 212.42 375.91 o 11 5 0 7211.37 8747.09 738.30 o 13 5 0 879.83 1017.66 507.48 o 15 5 0 871.28 1619.98 566.61 o 17 5 0 5658.31 5664.33 739.98 o 19 5 0 784.54 533.57 534.28 o 21 5 0 383.19 186.06 747.76 o 23 5 0 11291.24 11790.17 1092.38 o 25 5 0 423.72 219.14 788.27 o 27 5 0 110.38 127.20 654.40 o 29 5 0 1589.10 2389.29 857.63 o 31 5 0 1782.28 1646.82 885.65 o 33 5 0 363.26 806.91 886.74 o 35 5 0 988.85 1301.29 960.54 o 37 5 0 8.72 1760.48 996.89 o 39 5 0 948.89 3333.25 1156.24 o 0 6 0 665.39 447.04 613.71 o 2 6 0 86.16 201.85 440.32 o 4 6 0 3415.67 3566.33 717.68 o 6 6 0 5882.19 5047.73 618.50 o 8 6 0 1160.04 1138.96 560.45 o 10 6 0 6788.54 7688.60 749.13 o 12 6 0 1256.32 852.63 563.55 o 14 6 0 9126.14 9717.61 1456.44 o 16 6 0 5178.19 5125.83 795.52 o 18 6 0 1123.96 1300.88 647.54 o 20 6 0 4524.20 6213.56 886.92 o 22 6 0 100.12 789.14 664.07 o 24 6 0 1931.89 1157.53 676.51 o 26 6 0 302.02 1039.41 650.67 o 28 6 0 1216.17 1953.56 832.67 o 30 6 0 3.91 437.23 1180.48 o 32 6 0 28.51 0.00 1004.05 o 34 6 0 740.59 836.37 959.70 o 1 7 0 515.52 1338.92 1123.96 o 3 7 0 5171.18 4562.32 578.43 o 5 7 0 3546.39 3401.74 599.33 o 7 7 0 110.49 391.89 504.63 o 9 7 0 171.03 190.28 527.46 o 11 7 0 2133.33 1786.63 693.14 o 13 7 0 44.01 160.47 630.31 o 15 7 0 136.26 395.58 613.76 o 17 7 0 312.63 385.05 695.63 o 19 7 0 1695.90 3472.87 803.78 o 21 7 0 374.34 760.72 765.70 o 23 7 0 13.62 465.05 785.01 o 25 7 0 480.53 1699.07 830.62 o 27 7 0 877.20 1720.91 846.71 o 29 7 0 1002.04 1769.44 857.12 o 0 8 0 2896.33 2861.94 2013.81 o 2 8 0 16.46 681.36 1394.80 o 4 8 0 5621.94 4107.47 1509.07 o 6 8 0 463.81 1532.80 1376.61 o 8 8 0 1834.45 2240.17 1425.94 o 10 8 0 412.49 1263.26 1406.89 o 12 8 0 20.21 0.00 1979.37 o 14 8 0 411.60 887.59 646.78 o 16 8 0 684.65 633.33 665.90 o 18 8 0 516.85 1475.48 771.15 o -49 1 1 158.74 0.00 1160.44 o -47 1 1 1102.70 2204.59 2411.75 o -45 1 1 148.61 1546.22 1273.87 o -43 1 1 92.92 0.00 1100.68 o -41 1 1 1971.65 3142.24 1294.72 o -39 1 1 2111.80 531.83 826.47 o -37 1 1 1.22 169.83 564.23 o -35 1 1 1390.51 1444.22 589.35 o -33 1 1 3156.20 3194.09 630.50 o -31 1 1 9248.55 9831.00 812.84 o -29 1 1 4329.23 3754.84 701.61 o -27 1 1 1433.20 1575.41 672.02 o -25 1 1 4991.12 4556.31 605.10 o -23 1 1 40023.16 40767.96 1275.22 o -21 1 1 6933.37 6119.98 1013.55 o -19 1 1 1717.79 2141.24 403.51 o -17 1 1 573.88 638.22 263.91 o -15 1 1 6837.91 6732.05 378.90 o -13 1 1 5750.20 5794.98 399.47 o -11 1 1 12901.04 13208.45 463.73 o -9 1 1 9272.60 9869.09 460.29 o -7 1 1 124550.26 124558.16 2675.73 o -5 1 1 7377.94 7702.26 429.58 o -3 1 1 627.29 0.00 234.12 o -1 1 1 6330.88 7437.51 316.34 o 1 1 1 149299.48 161875.83 2914.60 o 3 1 1 13301.31 13762.21 453.85 o 5 1 1 2181.19 2030.53 203.42 o 7 1 1 7756.28 8318.74 303.28 o 9 1 1 46554.17 44929.93 1228.48 o 11 1 1 26884.76 27684.11 720.91 o 13 1 1 153.17 447.08 209.66 o 15 1 1 32110.95 31547.14 840.98 o 17 1 1 4155.27 3690.75 698.28 o 19 1 1 17735.12 19376.90 1597.06 o 21 1 1 11449.01 12390.89 732.18 o 23 1 1 42468.74 40137.20 1281.12 o 25 1 1 75074.88 75113.12 1903.72 o 27 1 1 154.70 98.51 473.38 o 29 1 1 1726.49 776.79 597.39 o 31 1 1 69.17 403.32 604.77 o 33 1 1 3216.94 3065.58 642.35 o 35 1 1 13.10 0.00 597.20 o 37 1 1 788.78 557.91 765.47 o 39 1 1 1526.35 2320.90 897.19 o 41 1 1 1306.85 1502.83 1321.86 o 43 1 1 155.88 0.00 1316.41 o 45 1 1 157.22 1285.86 1351.51 o 47 1 1 62.61 1044.19 1382.13 o 49 1 1 685.43 0.00 1356.59 o -48 2 1 541.86 689.17 1304.75 o -46 2 1 1800.82 491.81 1330.69 o -44 2 1 80.29 707.63 1232.10 o -42 2 1 666.63 1295.00 858.99 o -40 2 1 4488.16 4043.17 892.81 o -38 2 1 12736.48 12481.27 1300.79 o -36 2 1 5875.05 4803.43 1234.82 o -34 2 1 5939.86 6168.37 1032.70 o -32 2 1 13385.34 12221.12 1708.46 o -30 2 1 1907.62 2645.02 677.33 o -28 2 1 45.37 0.00 499.60 o -26 2 1 4685.60 4657.05 660.21 o -24 2 1 10935.17 11842.50 827.85 o -22 2 1 12069.63 11552.86 467.78 o -20 2 1 5.13 74.79 263.90 o -18 2 1 291.04 210.13 250.93 o -16 2 1 8932.55 9202.05 593.30 o -14 2 1 48985.63 48035.07 1161.00 o -12 2 1 24543.79 24771.65 731.43 o -10 2 1 2785.84 3398.20 376.51 o -8 2 1 1066.30 944.06 304.11 o -6 2 1 6375.77 5989.62 411.92 o -4 2 1 59590.99 57791.02 1182.43 o -2 2 1 50786.68 50982.39 1053.00 o 0 2 1 145341.42 143683.36 2227.15 o 2 2 1 61027.02 60093.34 1172.99 o 4 2 1 13639.83 14120.15 559.72 o 6 2 1 17161.03 17121.71 674.09 o 8 2 1 8583.83 9442.15 551.77 o 10 2 1 3112.69 3324.38 289.38 o 12 2 1 980.65 551.02 253.71 o 14 2 1 35254.59 34367.98 966.19 o 16 2 1 61869.96 61581.23 1431.79 o 18 2 1 24778.14 24725.25 634.42 o 20 2 1 1570.72 1101.44 263.46 o 22 2 1 678.93 346.96 290.32 o 24 2 1 17012.84 18843.35 1432.46 o 26 2 1 23700.21 24166.21 1169.24 o 28 2 1 5864.86 5963.12 900.05 o 30 2 1 178.17 428.04 572.55 o 32 2 1 3683.06 3518.81 757.95 o 34 2 1 5507.83 6328.50 1367.05 o 36 2 1 8747.40 8654.94 1123.98 o 38 2 1 4487.43 3137.23 969.88 o 40 2 1 5696.24 6041.63 2138.29 o 42 2 1 948.67 1271.30 1591.75 o 44 2 1 92.46 31.62 1773.31 o 46 2 1 19.08 0.00 1158.03 o 48 2 1 1286.82 1362.75 1449.50 o -47 3 1 35.98 1675.69 1451.05 o -45 3 1 2680.48 3631.08 1502.54 o -43 3 1 413.92 434.13 827.69 o -41 3 1 215.39 40.19 894.44 o -39 3 1 2315.59 3105.48 850.31 o -37 3 1 656.88 998.42 868.31 o -35 3 1 634.26 630.66 764.71 o -33 3 1 2898.43 2035.60 768.82 o -31 3 1 1336.45 0.00 882.06 o -29 3 1 403.02 0.00 524.29 o -27 3 1 263.90 0.00 382.33 o -25 3 1 9253.50 9240.18 647.17 o -23 3 1 1514.24 1156.07 363.73 o -21 3 1 3342.34 3638.21 492.06 o -19 3 1 8124.59 9223.12 733.63 o -17 3 1 20144.63 20177.75 864.46 o -15 3 1 16119.29 15486.67 761.87 o -13 3 1 21.12 36.91 375.37 o -11 3 1 11140.23 11703.55 709.94 o -9 3 1 31555.67 31260.50 914.04 o -7 3 1 222.33 65.10 268.43 o -5 3 1 25902.43 26202.48 776.34 o -3 3 1 21214.04 22081.15 608.67 o -1 3 1 61106.96 60220.75 1156.36 o 1 3 1 1922.61 2081.00 367.94 o 3 3 1 104599.33 101645.00 1915.62 o 5 3 1 4595.56 3886.09 484.94 o 7 3 1 1477.99 1175.54 480.66 o 9 3 1 26883.04 27057.91 975.28 o 11 3 1 10121.81 10878.23 694.76 o 13 3 1 73147.20 74187.32 1699.45 o 15 3 1 186.52 642.94 284.69 o 17 3 1 979.51 788.14 343.62 o 19 3 1 966.42 936.07 350.18 o 21 3 1 987.08 1080.58 319.57 o 23 3 1 4043.63 3921.59 483.49 o 25 3 1 108.93 0.00 363.20 o 27 3 1 34238.59 31941.75 1167.37 o 29 3 1 16.96 0.00 741.66 o 31 3 1 1503.18 1408.36 768.20 o 33 3 1 6.81 1431.65 757.78 o 35 3 1 4.54 108.59 770.65 o 37 3 1 3611.89 3432.94 983.70 o 39 3 1 2932.95 3539.76 921.78 o 41 3 1 42.51 68.40 880.01 o 43 3 1 26.09 1022.73 1034.46 o 45 3 1 335.66 249.00 1409.53 o -44 4 1 427.38 1000.14 1360.48 o -42 4 1 61.10 872.15 1768.62 o -40 4 1 54.00 437.59 1136.69 o -38 4 1 279.11 1719.86 975.41 o -36 4 1 604.45 570.89 705.84 o -34 4 1 77.15 132.75 672.86 o -32 4 1 1200.19 420.01 625.61 o -30 4 1 4824.55 4503.03 1194.39 o -28 4 1 264.24 628.80 605.57 o -26 4 1 1720.03 1596.74 648.34 o -24 4 1 4.13 412.45 518.53 o -22 4 1 2792.90 2655.03 657.54 o -20 4 1 7065.17 7049.25 800.64 o -18 4 1 1882.40 1978.24 796.96 o -16 4 1 3916.45 4440.58 1084.87 o -14 4 1 2208.95 2681.47 677.34 o -12 4 1 6407.10 5938.39 549.55 o -10 4 1 880.29 779.01 347.15 o -8 4 1 2645.49 2697.43 401.33 o -6 4 1 23238.37 21200.98 1048.21 o -4 4 1 17133.36 17580.02 646.70 o -2 4 1 34372.66 35178.07 851.77 o 0 4 1 15088.88 15311.23 546.95 o 2 4 1 36063.89 35751.03 858.25 o 4 4 1 16836.75 16545.83 584.07 o 6 4 1 125.60 115.15 295.18 o 8 4 1 1029.73 675.88 332.39 o 10 4 1 970.42 855.23 353.40 o 12 4 1 1676.55 1995.32 539.78 o 14 4 1 2397.44 2195.69 648.80 o 16 4 1 688.66 368.43 532.41 o 18 4 1 1028.62 330.15 723.09 o 20 4 1 114.97 125.73 458.27 o 22 4 1 105.64 0.00 521.39 o 24 4 1 730.31 1188.54 588.82 o 26 4 1 1179.64 405.63 574.83 o 28 4 1 7479.89 8450.62 919.68 o 30 4 1 536.77 0.00 698.55 o 32 4 1 2053.44 2329.48 1295.95 o 34 4 1 61.21 0.00 768.50 o 36 4 1 170.77 1416.54 874.46 o 38 4 1 2466.55 2590.16 1314.54 o 40 4 1 12.49 647.64 1406.18 o 42 4 1 775.79 2912.87 1774.65 o 44 4 1 211.37 0.00 1696.26 o -39 5 1 129.04 1686.46 1029.56 o -37 5 1 242.98 1079.05 859.63 o -35 5 1 638.84 1652.64 933.90 o -33 5 1 1217.38 1025.21 897.54 o -31 5 1 67.76 418.71 897.68 o -29 5 1 101.97 2062.76 853.48 o -27 5 1 8358.71 8259.14 1032.45 o -25 5 1 123.45 766.46 611.51 o -23 5 1 440.90 100.62 526.31 o -21 5 1 412.57 0.00 480.38 o -19 5 1 9773.70 10941.09 945.07 o -17 5 1 185.00 475.39 774.73 o -15 5 1 1035.86 810.39 598.36 o -13 5 1 3122.11 3214.13 610.31 o -11 5 1 8087.84 8443.86 739.23 o -9 5 1 7743.30 6940.38 662.12 o -7 5 1 72.80 223.99 508.62 o -5 5 1 5796.92 5763.45 452.70 o -3 5 1 22758.06 22301.66 722.65 o -1 5 1 742.29 578.99 301.25 o 1 5 1 5976.25 5091.79 453.40 o 3 5 1 767.51 770.56 317.71 o 5 5 1 20509.66 20356.21 1116.42 o 7 5 1 8180.94 8187.56 565.30 o 9 5 1 69.64 179.60 379.85 o 11 5 1 3033.08 2437.91 650.77 o 13 5 1 13252.38 13828.69 908.52 o 15 5 1 52.39 112.68 481.16 o 17 5 1 0.25 0.00 456.93 o 19 5 1 2583.23 2291.61 583.43 o 21 5 1 5177.52 4775.84 837.44 o 23 5 1 1365.21 537.03 720.97 o 25 5 1 3.60 516.77 639.36 o 27 5 1 18.29 0.00 712.16 o 29 5 1 8162.71 6707.10 1690.46 o 31 5 1 207.19 1311.34 849.36 o 33 5 1 785.84 1588.21 932.52 o 35 5 1 65.48 1068.55 956.63 o 37 5 1 2796.21 3901.94 2498.61 o 39 5 1 14.81 0.00 986.04 o -36 6 1 1022.42 2280.44 1342.59 o -34 6 1 1485.65 1814.02 1254.54 o -32 6 1 129.75 0.00 1201.86 o -30 6 1 3154.96 2771.49 1340.12 o -28 6 1 4861.49 4308.64 827.67 o -26 6 1 1369.92 1808.17 667.58 o -24 6 1 1181.25 1231.81 787.16 o -22 6 1 1163.81 804.23 650.27 o -20 6 1 64.29 216.94 631.67 o -18 6 1 2725.82 2381.82 717.56 o -16 6 1 4369.05 4197.58 910.88 o -14 6 1 364.72 1219.17 588.78 o -12 6 1 55.09 0.00 505.31 o -10 6 1 32.13 332.97 493.76 o -8 6 1 1242.76 2363.32 545.19 o -6 6 1 12.60 141.22 474.58 o -4 6 1 7292.91 6514.67 532.93 o -2 6 1 4852.14 5407.92 582.06 o 0 6 1 250.07 295.62 345.36 o 2 6 1 59.78 0.00 389.30 o 4 6 1 1489.04 1722.96 417.98 o 6 6 1 591.23 1167.50 532.99 o 8 6 1 224.06 711.15 486.23 o 10 6 1 228.89 569.39 514.25 o 12 6 1 220.57 393.13 521.83 o 14 6 1 453.68 1137.65 587.51 o 16 6 1 515.43 0.00 583.26 o 18 6 1 2944.32 4061.57 775.25 o 20 6 1 492.83 0.00 665.85 o 22 6 1 1273.79 860.88 644.83 o 24 6 1 4646.53 4215.45 786.25 o 26 6 1 626.60 1226.40 734.47 o 28 6 1 2621.34 2157.53 868.39 o 30 6 1 4116.16 5905.27 2014.48 o 32 6 1 2527.07 2479.66 1333.58 o 34 6 1 629.11 743.52 1224.05 o -29 7 1 847.03 1224.36 928.74 o -27 7 1 313.31 0.00 792.02 o 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