# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Har62 ohne psiscan C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1001.17 _exptl_crystal_F_000 3679.58 _reflns_d_resolution_high 0.9106 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 20.2930 _cell_length_b 9.9990 _cell_length_c 37.5940 _cell_angle_alpha 90.000 _cell_angle_beta 91.530 _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 2 0 0 123.72 7.71 109.04 o 4 0 0 48975.05 52970.62 1310.77 o 6 0 0 10200.23 10347.38 308.42 o 8 0 0 499374.91 524955.81 3053.32 o 10 0 0 3537.82 3330.90 138.79 o 12 0 0 83801.47 84644.92 1326.19 o 14 0 0 600.64 801.88 123.37 o 16 0 0 7406.10 6816.01 215.89 o 18 0 0 19.88 -169.63 308.42 o 20 0 0 1629.99 1850.50 200.47 o 22 0 0 1170.39 1064.04 185.05 o 1 1 0 100.46 100.24 43.62 o 3 1 0 5261.50 5099.74 277.57 o 5 1 0 21692.69 22503.60 424.07 o 7 1 0 10919.85 11349.73 339.26 o 9 1 0 1586.88 1557.50 123.37 o 11 1 0 3233.48 3192.11 154.21 o 13 1 0 204.02 277.57 277.57 o 15 1 0 2952.83 3192.11 154.21 o 17 1 0 1845.98 1943.02 154.21 o 19 1 0 132.25 154.21 339.26 o 21 1 0 312.78 169.63 169.63 o 0 2 0 206.43 123.37 92.52 o 2 2 0 385641.59 335796.06 5644.02 o 4 2 0 325.84 449.70 293.00 o 6 2 0 115898.00 110181.81 1187.40 o 8 2 0 119.65 200.47 92.52 o 10 2 0 43168.10 42515.22 909.83 o 12 2 0 1216.26 1064.04 107.95 o 14 2 0 2814.59 2374.81 154.21 o 16 2 0 1379.82 1526.66 154.21 o 18 2 0 9327.56 8928.66 262.15 o 20 2 0 77.78 -169.63 370.10 o 1 3 0 24915.66 23173.29 1403.30 o 3 3 0 48581.40 40768.24 544.13 o 5 3 0 2895.14 2369.13 76.33 o 7 3 0 89.84 61.68 92.52 o 9 3 0 2488.88 2189.76 123.37 o 11 3 0 13879.82 13477.80 400.94 o 13 3 0 1592.06 1372.45 138.79 o 15 3 0 9825.41 9807.65 293.00 o 17 3 0 517.11 370.10 138.79 o 19 3 0 1029.83 771.04 154.21 o 21 3 0 3.27 77.10 185.05 o 0 4 0 906.09 1125.72 123.37 o 2 4 0 469.74 430.94 76.33 o 4 4 0 23650.60 23586.75 467.36 o 6 4 0 853.17 832.72 107.95 o 8 4 0 11502.13 9946.43 293.00 o 10 4 0 214.79 370.10 92.52 o 12 4 0 20678.74 20386.33 616.83 o 14 4 0 2312.46 2683.22 169.63 o 16 4 0 11897.77 11611.88 400.94 o 18 4 0 180.84 123.37 123.37 o 20 4 0 39.25 -400.94 400.94 o 1 5 0 691.85 755.62 76.33 o 3 5 0 13630.61 12160.64 624.54 o 5 5 0 11629.76 10474.03 809.59 o 7 5 0 15.97 -107.95 262.15 o 9 5 0 445.98 77.10 339.26 o 11 5 0 2050.44 1835.08 169.63 o 13 5 0 6467.93 6353.38 231.31 o 15 5 0 288.72 200.47 138.79 o 17 5 0 79.30 -185.05 416.36 o 19 5 0 139.60 185.05 400.94 o 0 6 0 4667.13 4734.19 169.63 o 2 6 0 37831.13 37031.46 4603.12 o 4 6 0 166.38 165.57 206.32 o 6 6 0 3890.25 3446.57 119.95 o 8 6 0 75.54 -61.68 323.84 o 10 6 0 775.64 925.25 154.21 o 12 6 0 163.76 293.00 138.79 o 14 6 0 1959.47 1989.29 185.05 o 16 6 0 91.63 -92.52 354.68 o 18 6 0 54.14 -138.79 185.05 o 1 7 0 9154.95 9796.49 285.29 o 3 7 0 358.91 406.26 98.14 o 5 7 0 2558.74 2294.37 331.55 o 7 7 0 2425.64 2282.28 169.63 o 9 7 0 6840.86 6415.06 246.73 o 11 7 0 2044.54 1958.45 169.63 o 13 7 0 318.65 -416.36 416.36 o 15 7 0 524.63 339.26 169.63 o 17 7 0 2249.26 2467.33 231.31 o 0 8 0 24149.07 29129.94 894.41 o 2 8 0 3161.92 3335.21 316.13 o 4 8 0 3331.16 3165.99 208.18 o 6 8 0 750.86 706.43 339.26 o 8 8 0 13910.26 11719.83 385.52 o 10 8 0 1284.97 1295.35 185.05 o 12 8 0 1255.52 1218.25 169.63 o 14 8 0 0.62 -138.79 185.05 o 1 9 0 998.21 1092.24 670.81 o 3 9 0 393.12 87.21 315.66 o 5 9 0 3.15 -114.20 154.21 o 7 9 0 571.18 462.62 169.63 o 9 9 0 136.67 277.57 385.52 o 11 9 0 0.07 -215.89 400.94 o 0 10 0 956.72 169.63 493.47 o 2 10 0 237.30 204.53 309.48 o 4 10 0 10.64 -408.65 408.65 o 6 10 0 675.93 775.16 161.92 o 8 10 0 997.84 956.09 185.05 o -21 1 1 1265.38 1079.46 169.63 o -19 1 1 62.56 277.57 339.26 o -17 1 1 263.71 0.00 339.26 o -15 1 1 203.73 46.26 323.84 o -13 1 1 4748.55 4780.46 154.21 o -11 1 1 6339.78 6152.91 200.47 o -9 1 1 14106.28 14511.00 447.20 o -7 1 1 5210.10 5505.24 169.63 o -5 1 1 3374.35 3277.38 87.23 o -3 1 1 1.45 30.84 152.66 o -1 1 1 780.90 690.75 115.66 o 1 1 1 20.27 -7.71 119.95 o 3 1 1 578.55 520.36 61.68 o 5 1 1 942.65 1032.73 123.37 o 7 1 1 42.33 231.31 246.73 o 9 1 1 45831.86 49392.91 894.41 o 11 1 1 4492.60 4194.47 154.21 o 13 1 1 155.15 -200.47 277.57 o 15 1 1 6696.78 6492.17 200.47 o 17 1 1 0.94 0.00 293.00 o 19 1 1 142.05 -277.57 370.10 o 21 1 1 973.27 -30.84 447.20 o -20 2 1 0.05 -293.00 370.10 o -18 2 1 229.10 385.52 138.79 o -16 2 1 4260.99 4148.20 185.05 o -14 2 1 520.40 663.10 107.95 o -12 2 1 2670.40 2621.54 138.79 o -10 2 1 5642.45 6276.28 185.05 o -8 2 1 252.29 277.57 92.52 o -6 2 1 4340.55 4317.83 138.79 o -4 2 1 432.30 203.27 86.63 o -2 2 1 50251.34 44919.81 2459.62 o 0 2 1 216.60 200.47 77.10 o 2 2 1 123697.54 106654.55 724.50 o 4 2 1 168.92 69.06 192.76 o 6 2 1 11694.04 11195.52 323.84 o 8 2 1 3219.90 3408.00 138.79 o 10 2 1 12099.71 13431.54 416.36 o 12 2 1 8312.49 8481.46 262.15 o 14 2 1 16.21 -200.47 262.15 o 16 2 1 3530.61 3747.26 185.05 o 18 2 1 714.33 878.99 138.79 o 20 2 1 388.34 771.04 138.79 o -21 3 1 1218.00 1017.77 185.05 o -19 3 1 187.24 -385.52 385.52 o -17 3 1 0.06 -200.47 339.26 o -15 3 1 87.39 0.00 354.68 o -13 3 1 53.70 215.89 308.42 o -11 3 1 11028.52 10979.63 354.68 o -9 3 1 653.16 724.78 92.52 o -7 3 1 496.87 555.15 92.52 o -5 3 1 6246.98 5861.49 129.49 o -3 3 1 15584.32 14059.42 431.78 o -1 3 1 13217.34 12590.40 2189.76 o 1 3 1 14220.94 12975.42 763.33 o 3 3 1 1457.56 1337.83 70.25 o 5 3 1 362.33 286.33 86.63 o 7 3 1 9409.25 8820.71 277.57 o 9 3 1 1.56 -15.42 92.52 o 11 3 1 2.77 -15.42 262.15 o 13 3 1 907.22 1033.20 138.79 o 15 3 1 831.05 570.57 154.21 o 17 3 1 1441.33 1449.56 169.63 o 19 3 1 9.83 -30.84 354.68 o 21 3 1 1668.11 1650.03 185.05 o -20 4 1 834.01 971.51 185.05 o -18 4 1 894.02 1048.62 154.21 o -16 4 1 247.46 169.63 339.26 o -14 4 1 0.24 231.31 354.68 o -12 4 1 21695.49 21496.63 616.83 o -10 4 1 4450.63 4071.10 154.21 o -8 4 1 2474.71 2421.07 138.79 o -6 4 1 1669.14 1464.98 123.37 o -4 4 1 2429.79 2043.20 239.02 o -2 4 1 1887.93 2056.31 254.44 o 0 4 1 34340.50 38214.81 609.12 o 2 4 1 5828.47 5619.71 114.10 o 4 4 1 7140.11 6273.99 231.31 o 6 4 1 1873.50 1773.40 123.37 o 8 4 1 18938.91 18612.94 555.15 o 10 4 1 3499.59 3392.58 154.21 o 12 4 1 1697.86 1603.77 154.21 o 14 4 1 278.92 169.63 154.21 o 16 4 1 85.00 138.79 138.79 o 18 4 1 121.26 0.00 323.84 o 20 4 1 1346.00 1156.56 185.05 o -19 5 1 229.84 246.73 185.05 o -17 5 1 1026.00 1218.25 154.21 o -15 5 1 742.32 339.26 138.79 o -13 5 1 1275.91 1141.14 154.21 o -11 5 1 1071.10 1202.82 138.79 o -9 5 1 4237.58 4071.10 169.63 o -7 5 1 7473.36 6785.16 200.47 o -5 5 1 9.09 119.62 201.51 o -3 5 1 2393.36 2400.72 231.31 o -1 5 1 2423.77 2463.24 346.97 o 1 5 1 937.33 1229.88 87.23 o 3 5 1 3803.58 3606.92 103.16 o 5 5 1 407.02 340.17 185.05 o 7 5 1 4293.33 3932.31 154.21 o 9 5 1 1655.08 1650.03 123.37 o 11 5 1 3415.78 3500.53 185.05 o 13 5 1 9364.58 9190.81 262.15 o 15 5 1 3155.83 2760.33 200.47 o 17 5 1 708.66 616.83 154.21 o 19 5 1 4.08 -400.94 400.94 o -18 6 1 3157.26 3315.48 215.89 o -16 6 1 4.30 -169.63 169.63 o -14 6 1 0.29 -154.21 154.21 o -12 6 1 5550.95 4934.67 215.89 o -10 6 1 5720.15 5135.14 200.47 o -8 6 1 1784.12 1542.08 154.21 o -6 6 1 14.07 38.55 87.23 o -4 6 1 709.02 544.19 269.86 o -2 6 1 1524.52 1655.69 215.89 o 0 6 1 1572.35 1709.90 100.24 o 2 6 1 3476.80 2887.42 223.60 o 4 6 1 310.61 190.19 113.70 o 6 6 1 5083.43 4797.97 346.97 o 8 6 1 5401.08 4518.30 185.05 o 10 6 1 1447.14 1449.56 154.21 o 12 6 1 1256.50 1110.30 169.63 o 14 6 1 0.02 -185.05 354.68 o 16 6 1 69.58 -200.47 323.84 o 18 6 1 1754.99 1711.71 215.89 o -17 7 1 213.56 555.15 185.05 o -15 7 1 132.58 0.00 385.52 o -13 7 1 39.73 30.84 154.21 o -11 7 1 80.86 -169.63 385.52 o -9 7 1 1300.23 385.52 431.78 o -7 7 1 381.62 -231.31 354.68 o -5 7 1 205.78 -211.30 478.05 o -3 7 1 263.24 -108.65 323.84 o -1 7 1 886.57 1024.75 103.16 o 1 7 1 120.97 571.08 277.57 o 3 7 1 387.38 296.48 128.45 o 5 7 1 2211.69 2222.87 215.89 o 7 7 1 384.21 277.57 154.21 o 9 7 1 57.91 -215.89 400.94 o 11 7 1 201.84 30.84 138.79 o 13 7 1 203.13 -416.36 416.36 o 15 7 1 1.70 138.79 416.36 o 17 7 1 1202.02 1202.82 231.31 o -14 8 1 137.50 -185.05 462.62 o -12 8 1 1847.89 1449.56 200.47 o -10 8 1 143.46 154.21 385.52 o -8 8 1 262.74 154.21 416.36 o -6 8 1 8.62 -105.87 282.88 o -4 8 1 8574.63 7890.16 262.15 o -2 8 1 26.61 95.42 316.13 o 0 8 1 2621.90 3244.08 208.18 o 2 8 1 45.31 -298.53 298.53 o 4 8 1 2458.91 2853.31 140.50 o 6 8 1 157.63 -33.67 266.99 o 8 8 1 4829.07 4857.56 231.31 o 10 8 1 9.55 323.84 154.21 o 12 8 1 448.75 61.68 400.94 o 14 8 1 111.14 215.89 431.78 o -11 9 1 167.22 215.89 447.20 o -9 9 1 1024.38 1187.40 169.63 o -7 9 1 322.33 -169.63 431.78 o -5 9 1 207.09 289.66 177.34 o -3 9 1 68.88 102.81 293.81 o -1 9 1 1175.42 1567.28 130.85 o 1 9 1 1858.70 1842.36 140.50 o 3 9 1 1396.11 1446.84 130.85 o 5 9 1 33.55 46.26 272.60 o 7 9 1 736.09 755.62 169.63 o 9 9 1 375.53 385.52 416.36 o 11 9 1 75.13 0.00 447.20 o -8 10 1 108.39 154.21 462.62 o -6 10 1 48.77 -338.03 338.03 o -4 10 1 378.10 638.00 246.73 o -2 10 1 369.57 123.37 123.37 o 0 10 1 37.01 -7.30 309.48 o 2 10 1 590.58 494.72 154.21 o 4 10 1 0.16 -274.07 274.07 o 6 10 1 576.25 400.94 348.42 o 8 10 1 14.72 -77.10 416.36 o -22 0 2 1919.44 2066.39 215.89 o -20 0 2 3971.46 4379.52 231.31 o -18 0 2 1009.48 848.15 138.79 o -16 0 2 2843.86 2744.91 169.63 o -14 0 2 8429.73 8496.88 231.31 o -12 0 2 93620.80 91861.87 1403.30 o -10 0 2 2207.42 1973.87 123.37 o -8 0 2 64988.25 69702.14 986.93 o -6 0 2 70.52 30.84 231.31 o -4 0 2 414501.31 450425.88 11049.01 o -2 0 2 18.35 -115.66 119.95 o 0 0 2 118136.07 111622.05 1241.38 o 2 0 2 0.78 30.84 119.95 o 4 0 2 778597.69 858218.19 9229.39 o 6 0 2 7560.67 7957.15 262.15 o 8 0 2 1779.66 1835.08 123.37 o 10 0 2 5295.20 6183.75 185.05 o 12 0 2 55010.32 60542.17 1141.14 o 14 0 2 7515.31 7124.42 231.31 o 16 0 2 6875.40 6492.17 215.89 o 18 0 2 2436.57 2251.44 169.63 o 20 0 2 1756.85 1912.18 169.63 o 22 0 2 770.24 107.95 478.05 o -21 1 2 1656.03 1665.45 215.89 o -19 1 2 938.99 786.46 154.21 o -17 1 2 323.50 154.21 339.26 o -15 1 2 2392.85 2482.75 154.21 o -13 1 2 423.21 416.36 123.37 o -11 1 2 3376.36 3747.26 154.21 o -9 1 2 5603.46 5474.39 154.21 o -7 1 2 21984.76 22992.46 570.57 o -5 1 2 10010.68 11045.56 686.23 o -3 1 2 128.62 10.10 157.83 o -1 1 2 49.13 -100.24 130.85 o 3 1 2 6570.43 6014.12 140.50 o 5 1 2 4857.98 5617.49 114.10 o 7 1 2 14872.95 15898.87 416.36 o 9 1 2 166.56 123.37 277.57 o 11 1 2 1065.73 786.46 92.52 o 13 1 2 0.44 -262.15 262.15 o 15 1 2 452.22 431.78 138.79 o 17 1 2 36.49 154.21 323.84 o 19 1 2 338.34 339.26 154.21 o 21 1 2 469.26 277.57 169.63 o -20 2 2 549.43 231.31 169.63 o -18 2 2 3389.54 3269.22 169.63 o -16 2 2 754.63 616.83 154.21 o -14 2 2 4154.82 4379.51 185.05 o -12 2 2 182.66 92.52 231.31 o -10 2 2 58254.65 64952.52 1125.72 o -8 2 2 1168.22 1279.93 107.95 o -6 2 2 24478.96 21928.42 555.15 o -4 2 2 1510.41 1501.54 92.52 o -2 2 2 122709.80 121298.90 12961.20 o 0 2 2 560.07 436.92 177.34 o 2 2 2 25812.05 20222.64 346.89 o 4 2 2 0.44 138.29 168.75 o 6 2 2 129.17 138.79 92.52 o 8 2 2 325.23 231.31 92.52 o 10 2 2 439.74 385.52 92.52 o 12 2 2 306.52 385.52 107.95 o 14 2 2 6101.04 6461.33 200.47 o 16 2 2 84.00 -262.15 354.68 o 18 2 2 4274.24 4286.99 200.47 o 20 2 2 5.72 30.84 138.79 o -21 3 2 474.50 400.94 400.94 o -19 3 2 64.30 30.84 123.37 o -17 3 2 1031.51 1079.46 138.79 o -15 3 2 17686.68 17101.70 478.05 o -13 3 2 8883.60 8142.20 277.57 o -11 3 2 18552.48 17934.42 539.73 o -9 3 2 7203.43 7031.90 215.89 o -7 3 2 13617.63 12167.03 354.68 o -5 3 2 2510.24 2044.69 76.33 o -3 3 2 330.35 456.09 65.43 o -1 3 2 2366.79 2007.08 331.55 o 1 3 2 6951.95 6161.24 794.17 o 3 3 2 40930.42 34452.08 1002.35 o 5 3 2 27110.42 26255.11 1788.82 o 7 3 2 137.77 169.63 92.52 o 9 3 2 1094.27 1279.93 107.95 o 11 3 2 8054.76 7772.10 231.31 o 13 3 2 8810.40 9005.76 262.15 o 15 3 2 9138.74 7725.83 277.57 o 17 3 2 4239.34 3886.05 200.47 o 19 3 2 0.57 -61.68 354.68 o 21 3 2 227.28 30.84 400.94 o -20 4 2 88.82 -138.79 400.94 o -18 4 2 153.44 -154.21 354.68 o -16 4 2 4893.02 5027.19 200.47 o -14 4 2 19.96 107.95 123.37 o -12 4 2 669.95 262.15 339.26 o -10 4 2 130.04 -154.21 277.57 o -8 4 2 20544.34 17286.75 555.15 o -6 4 2 295.13 -15.42 262.15 o -4 4 2 365.41 295.71 146.50 o -2 4 2 486.09 547.06 107.95 o 0 4 2 157976.39 160308.92 5698.00 o 2 4 2 42.48 30.84 179.67 o 4 4 2 7434.48 6766.68 177.34 o 6 4 2 398.76 354.68 107.95 o 8 4 2 13379.92 11719.83 339.26 o 10 4 2 3292.25 3330.90 154.21 o 12 4 2 15400.80 15374.56 462.62 o 14 4 2 993.00 801.88 154.21 o 16 4 2 745.00 277.57 400.94 o 18 4 2 9.60 92.52 323.84 o 20 4 2 59.25 107.95 400.94 o -19 5 2 84.79 -107.95 400.94 o -17 5 2 2294.74 2559.86 185.05 o -15 5 2 5029.04 4888.40 231.31 o -13 5 2 4436.16 4055.68 200.47 o -11 5 2 1628.55 1788.82 169.63 o -9 5 2 4982.30 4703.35 185.05 o -7 5 2 24173.25 19923.71 616.83 o -5 5 2 22860.46 22707.11 1757.97 o -3 5 2 31529.20 31058.19 3785.81 o -1 5 2 1752.19 1830.42 316.13 o 1 5 2 20486.85 20680.05 863.57 o 3 5 2 1059.97 856.75 81.24 o 5 5 2 2031.36 2030.17 92.21 o 7 5 2 2231.24 2158.92 138.79 o 9 5 2 44.56 123.37 246.73 o 11 5 2 4965.83 4888.40 215.89 o 13 5 2 4462.37 4549.14 215.89 o 15 5 2 3662.22 3901.47 200.47 o 17 5 2 635.45 231.31 385.52 o 19 5 2 1408.54 1002.35 215.89 o -18 6 2 77.91 107.95 478.05 o -16 6 2 480.17 354.68 385.52 o -14 6 2 12.75 -385.52 385.52 o -12 6 2 60.65 246.73 293.00 o -10 6 2 344.69 -400.94 400.94 o -8 6 2 582.85 663.10 138.79 o -6 6 2 2341.34 2306.97 107.42 o -4 6 2 465.14 431.02 177.34 o -2 6 2 368.92 348.75 308.42 o 0 6 2 588.64 754.47 100.24 o 2 6 2 2562.25 2507.95 114.10 o 4 6 2 364.33 262.15 113.70 o 6 6 2 19066.21 17388.11 392.10 o 8 6 2 298.35 231.31 323.84 o 10 6 2 52.66 -277.57 370.10 o 12 6 2 522.56 293.00 138.79 o 14 6 2 167.64 293.00 154.21 o 16 6 2 1664.94 1742.55 169.63 o 18 6 2 21.20 323.84 400.94 o -17 7 2 10.32 -370.10 447.20 o -15 7 2 73.48 -277.57 385.52 o -13 7 2 1697.72 1773.40 185.05 o -11 7 2 5803.71 5674.86 231.31 o -9 7 2 0.01 77.10 169.63 o -7 7 2 6969.70 5690.29 231.31 o -5 7 2 2692.76 2893.91 154.21 o -3 7 2 0.57 32.33 269.86 o -1 7 2 4201.84 4741.23 647.67 o 1 7 2 1023.84 1193.45 508.89 o 3 7 2 4976.86 4753.76 135.98 o 5 7 2 181.60 232.34 245.16 o 7 7 2 600.96 508.89 154.21 o 9 7 2 1482.38 1064.04 185.05 o 11 7 2 1688.18 1619.19 169.63 o 13 7 2 30.10 -30.84 385.52 o 15 7 2 1738.50 1696.29 200.47 o 17 7 2 1339.39 262.15 524.31 o -14 8 2 0.70 107.95 185.05 o -12 8 2 449.30 478.05 169.63 o -10 8 2 2121.23 2158.92 185.05 o -8 8 2 1770.24 1434.14 185.05 o -6 8 2 282.49 88.67 300.71 o -4 8 2 230.15 34.18 156.22 o -2 8 2 4469.37 4584.33 439.49 o 0 8 2 7628.87 8183.37 185.37 o 2 8 2 515.14 626.03 118.47 o 4 8 2 2359.75 2385.74 140.50 o 6 8 2 1122.76 941.43 308.42 o 8 8 2 1.82 293.00 354.68 o 10 8 2 930.45 -30.84 447.20 o 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