# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' KUHSWEIAGCN MO RT 30/50 29.1.04' _shelx_refln_list_code 4 _shelx_F_calc_maximum 305.71 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8001 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 6.6986 _cell_length_b 10.6222 _cell_length_c 23.9885 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 8728.13 8203.74 308.80 o 4 0 0 119.20 186.74 50.87 o 6 0 0 311.15 309.39 62.36 o 8 0 0 347.36 393.94 137.11 o 2 1 0 9735.93 9977.01 119.08 o 3 1 0 1873.21 1874.38 33.89 o 4 1 0 266.21 270.26 28.79 o 5 1 0 380.18 351.50 50.92 o 6 1 0 331.58 309.31 57.59 o 7 1 0 73.64 76.84 53.94 o 8 1 0 0.85 -47.81 118.28 o 1 2 0 19488.27 20827.39 314.21 o 2 2 0 36207.15 38028.53 377.40 o 3 2 0 834.37 794.08 40.31 o 4 2 0 518.28 556.54 51.65 o 5 2 0 2488.50 2501.14 74.33 o 6 2 0 213.30 199.60 109.35 o 7 2 0 457.16 459.40 76.26 o 8 2 0 15.57 104.12 99.99 o 1 3 0 529.22 603.97 32.02 o 2 3 0 3088.40 3154.48 65.63 o 3 3 0 15538.87 15945.55 342.75 o 4 3 0 457.59 440.32 59.03 o 5 3 0 1668.75 1626.23 92.21 o 6 3 0 260.33 217.28 64.15 o 7 3 0 56.82 77.54 136.74 o 8 3 0 23.59 212.18 103.77 o 0 4 0 2322.47 2346.73 71.14 o 1 4 0 1.72 -42.01 42.01 o 2 4 0 11840.55 12515.59 219.31 o 3 4 0 43.82 8.26 48.13 o 4 4 0 9426.94 9333.86 207.43 o 5 4 0 581.86 286.40 177.90 o 6 4 0 38.02 -189.35 189.35 o 7 4 0 253.34 381.12 129.53 o 1 5 0 458.13 434.27 39.19 o 2 5 0 7356.93 7870.84 169.46 o 3 5 0 6156.72 6117.07 133.74 o 4 5 0 0.55 130.70 87.54 o 5 5 0 1257.85 1320.62 78.25 o 6 5 0 52.63 -58.57 88.62 o 7 5 0 1.90 1.90 158.07 o 0 6 0 3679.23 3682.85 122.20 o 1 6 0 2434.25 2490.08 70.60 o 2 6 0 4940.31 5117.81 175.29 o 3 6 0 1862.00 1979.11 109.44 o 4 6 0 1699.06 1623.47 78.79 o 5 6 0 5.19 47.81 75.83 o 6 6 0 326.54 277.89 75.87 o 7 6 0 2.22 -108.84 187.39 o 1 7 0 4087.36 4147.54 111.77 o 2 7 0 2872.55 2905.04 78.94 o 3 7 0 0.55 47.33 108.90 o 4 7 0 211.89 86.01 123.05 o 5 7 0 133.90 287.07 66.06 o 6 7 0 76.39 51.10 98.64 o 7 7 0 143.78 38.46 115.89 o 0 8 0 6640.75 6743.35 238.79 o 1 8 0 297.50 427.32 83.88 o 2 8 0 596.06 855.52 123.84 o 3 8 0 1002.40 978.61 80.77 o 4 8 0 37.54 -35.27 138.29 o 5 8 0 224.02 241.40 69.64 o 6 8 0 62.90 8.22 191.84 o 1 9 0 2354.09 2505.81 153.22 o 2 9 0 42.63 -57.73 126.73 o 3 9 0 3.28 -17.37 81.35 o 4 9 0 243.93 266.23 203.96 o 5 9 0 30.99 -166.03 166.03 o 6 9 0 104.99 -15.69 125.29 o 0 10 0 341.46 596.65 102.15 o 1 10 0 90.26 -10.58 89.59 o 2 10 0 567.10 657.66 77.17 o 3 10 0 30.54 82.95 141.52 o 4 10 0 18.40 110.67 77.56 o 5 10 0 339.85 404.87 415.46 o 1 11 0 126.05 207.07 103.16 o 2 11 0 142.60 -171.02 202.64 o 3 11 0 109.20 250.26 123.33 o 4 11 0 15.18 80.78 112.17 o 0 12 0 7.32 -16.71 237.11 o 1 12 0 0.45 -9.36 102.57 o 2 12 0 62.89 179.58 106.34 o 3 12 0 0.67 64.85 118.48 o 1 13 0 9.48 135.55 121.98 o 1 0 1 6795.67 6607.36 67.46 o 2 0 1 79.31 93.19 21.05 o 3 0 1 10304.90 10523.94 134.64 o 4 0 1 1899.88 2001.19 40.04 o 5 0 1 104.88 114.70 52.59 o 6 0 1 2719.96 2673.78 63.84 o 7 0 1 107.69 61.00 53.55 o 8 0 1 78.58 -106.30 113.82 o -8 1 1 106.02 202.46 108.99 o -7 1 1 476.52 566.39 51.48 o -6 1 1 2.56 -81.84 81.84 o -5 1 1 2232.52 2305.37 50.17 o -4 1 1 1808.19 1805.48 40.49 o -3 1 1 1372.13 1461.37 31.53 o -2 1 1 6408.53 6592.15 92.38 o -1 1 1 1455.11 1425.25 27.93 o 1 1 1 1459.76 1437.63 23.30 o 2 1 1 6357.45 6412.05 103.07 o 3 1 1 1369.31 1379.95 32.15 o 4 1 1 1796.99 1719.93 43.86 o 5 1 1 2230.18 2257.31 49.44 o 6 1 1 2.81 29.85 50.29 o 7 1 1 477.10 397.73 54.31 o 8 1 1 106.95 166.08 110.48 o -8 2 1 184.72 -113.70 114.09 o -7 2 1 362.98 191.11 257.44 o -6 2 1 893.37 875.79 69.43 o -5 2 1 1971.14 2011.97 115.35 o -4 2 1 2760.77 2856.14 66.24 o -3 2 1 4336.90 4420.05 94.08 o -2 2 1 4604.36 4587.38 100.47 o -1 2 1 5225.03 5239.31 109.40 o 0 2 1 402.11 331.67 33.81 o 1 2 1 5258.37 5362.14 107.66 o 2 2 1 4596.10 4524.69 122.12 o 3 2 1 4311.64 4216.17 111.46 o 4 2 1 2733.12 2768.52 150.03 o 5 2 1 1959.92 1911.23 68.61 o 6 2 1 894.54 971.94 68.87 o 7 2 1 365.55 321.02 74.07 o 8 2 1 187.09 235.64 149.99 o -8 3 1 38.29 277.25 123.82 o -7 3 1 129.52 -76.51 97.98 o -6 3 1 845.86 818.65 73.10 o -5 3 1 456.25 451.47 57.81 o -4 3 1 1125.50 1209.75 128.17 o -3 3 1 4786.70 4693.66 103.68 o -2 3 1 1304.76 1265.95 41.63 o -1 3 1 734.77 725.96 37.28 o 0 3 1 2308.86 2307.09 66.77 o 1 3 1 721.39 722.25 34.05 o 2 3 1 1322.66 1351.80 41.42 o 3 3 1 4788.98 4782.96 102.95 o 4 3 1 1119.07 1058.57 53.34 o 5 3 1 452.41 456.65 59.25 o 6 3 1 847.18 826.41 113.25 o 7 3 1 130.69 248.33 75.91 o 8 3 1 39.06 92.34 111.82 o -7 4 1 361.00 537.03 105.61 o -6 4 1 32.13 -49.97 165.79 o -5 4 1 2158.59 1990.74 123.88 o -4 4 1 1727.73 1661.38 94.26 o -3 4 1 275.58 264.24 62.24 o -2 4 1 8271.80 8609.39 176.10 o -1 4 1 2449.97 2480.12 84.20 o 0 4 1 0.78 22.75 62.29 o 1 4 1 2476.93 2553.70 53.53 o 2 4 1 8285.92 8569.31 174.48 o 3 4 1 280.10 224.55 41.63 o 4 4 1 1720.13 1701.45 174.45 o 5 4 1 2154.51 1998.14 117.88 o 6 4 1 31.69 33.80 127.26 o 7 4 1 360.48 419.88 85.51 o -7 5 1 22.12 46.15 81.06 o -6 5 1 974.21 1104.60 81.06 o -5 5 1 26.08 -75.96 119.46 o -4 5 1 821.15 867.74 55.90 o -3 5 1 1319.22 1277.63 56.19 o -2 5 1 2405.55 2505.74 62.75 o -1 5 1 2714.95 2602.24 59.06 o 0 5 1 101.51 115.63 38.19 o 1 5 1 2730.84 2685.70 61.09 o 2 5 1 2407.98 2490.36 61.28 o 3 5 1 1324.79 1300.63 64.52 o 4 5 1 823.32 693.84 58.16 o 5 5 1 26.12 -89.36 119.11 o 6 5 1 974.83 961.05 82.42 o 7 5 1 21.43 17.00 141.38 o -7 6 1 302.13 505.27 87.01 o -6 6 1 50.97 -14.71 90.23 o -5 6 1 543.81 541.52 96.36 o -4 6 1 930.18 1019.55 67.04 o -3 6 1 1201.35 1225.95 62.46 o -2 6 1 1629.20 1486.70 65.06 o -1 6 1 217.26 213.27 42.50 o 0 6 1 4608.38 4498.60 109.36 o 1 6 1 210.96 180.44 41.80 o 2 6 1 1633.96 1506.61 59.11 o 3 6 1 1215.81 1185.78 60.72 o 4 6 1 938.08 769.06 67.08 o 5 6 1 545.74 610.71 146.79 o 6 6 1 50.44 71.32 93.64 o 7 6 1 301.34 163.17 112.20 o -7 7 1 71.26 -74.70 176.08 o -6 7 1 24.57 -130.81 212.58 o -5 7 1 539.90 593.65 75.18 o -4 7 1 571.92 568.32 92.86 o -3 7 1 110.93 -91.76 124.19 o -2 7 1 369.63 431.41 52.35 o -1 7 1 2221.92 2236.78 82.37 o 0 7 1 10.10 49.75 85.36 o 1 7 1 2218.45 2221.47 69.64 o 2 7 1 363.86 394.77 53.76 o 3 7 1 112.21 98.72 75.49 o 4 7 1 574.41 594.44 68.22 o 5 7 1 542.43 585.54 119.52 o 6 7 1 24.79 140.33 254.64 o 7 7 1 70.83 -74.86 207.61 o -6 8 1 258.00 162.61 109.55 o -5 8 1 92.55 49.03 157.20 o -4 8 1 141.60 62.93 84.23 o -3 8 1 1058.55 1199.99 76.26 o -2 8 1 550.91 537.64 64.21 o -1 8 1 1055.67 1163.43 63.08 o 0 8 1 1312.10 1324.87 66.08 o 1 8 1 1051.71 1056.09 64.63 o 2 8 1 543.87 435.75 65.37 o 3 8 1 1057.10 1147.09 75.74 o 4 8 1 143.65 312.96 86.94 o 5 8 1 93.73 52.94 73.95 o 6 8 1 257.84 119.10 107.32 o -6 9 1 52.77 -39.21 127.57 o -5 9 1 123.11 203.37 123.86 o -4 9 1 29.14 32.94 143.03 o -3 9 1 234.11 260.32 81.11 o -2 9 1 600.73 665.18 127.27 o -1 9 1 180.14 197.66 137.93 o 0 9 1 866.65 785.06 75.42 o 1 9 1 176.94 191.03 83.62 o 2 9 1 595.57 746.78 70.81 o 3 9 1 233.30 139.68 97.82 o 4 9 1 28.99 67.56 92.78 o 5 9 1 123.10 98.74 102.82 o 6 9 1 53.22 -151.40 179.71 o -5 10 1 23.58 -58.81 183.64 o -4 10 1 327.00 136.64 160.80 o -3 10 1 134.37 -108.49 144.72 o -2 10 1 290.75 262.54 72.45 o -1 10 1 370.54 476.36 76.75 o 0 10 1 79.80 -61.91 135.93 o 1 10 1 370.56 389.00 71.03 o 2 10 1 288.59 344.23 172.25 o 3 10 1 131.73 140.72 88.52 o 4 10 1 325.25 314.44 182.32 o 5 10 1 23.08 78.57 114.66 o -4 11 1 84.25 -72.17 167.20 o -3 11 1 96.87 57.32 168.24 o -2 11 1 47.27 -95.64 152.50 o -1 11 1 11.99 192.19 96.62 o 0 11 1 622.50 748.11 164.36 o 1 11 1 12.49 44.51 216.86 o 2 11 1 47.69 -134.05 165.89 o 3 11 1 96.32 -4.75 150.62 o 4 11 1 84.29 71.04 114.18 o -3 12 1 23.90 -169.21 243.76 o -2 12 1 55.56 112.30 109.29 o -1 12 1 176.89 -179.00 179.00 o 0 12 1 4.95 97.83 102.90 o 1 12 1 176.93 -9.67 166.66 o 2 12 1 56.67 88.40 110.18 o 3 12 1 24.37 133.65 113.43 o -1 13 1 75.37 276.01 138.61 o 0 13 1 42.57 104.30 180.67 o 1 13 1 75.69 -61.82 96.10 o 1 0 2 27432.32 28165.54 513.66 o 2 0 2 69.32 117.35 33.67 o 3 0 2 19456.17 20067.50 257.95 o 4 0 2 21.34 46.71 77.27 o 5 0 2 2639.06 2677.37 73.28 o 6 0 2 0.03 113.28 82.86 o 7 0 2 8.16 -179.53 179.53 o 8 0 2 3.21 49.98 100.89 o -8 1 2 177.01 138.79 110.99 o -7 1 2 80.97 52.92 84.38 o -6 1 2 161.76 257.84 58.10 o -5 1 2 595.09 484.74 52.76 o -4 1 2 11802.46 11581.37 237.37 o -3 1 2 3804.74 3882.43 152.01 o -1 1 2 1166.60 1105.62 27.92 o 1 1 2 1163.96 1088.75 28.76 o 2 1 2 11880.13 12057.29 228.91 o 3 1 2 3804.24 3965.89 143.19 o 4 1 2 11800.82 11927.47 233.69 o 5 1 2 595.47 494.82 52.83 o 6 1 2 162.07 203.42 60.17 o 7 1 2 81.54 89.23 88.89 o 8 1 2 177.16 164.18 133.11 o -8 2 2 1.48 -84.53 120.80 o -7 2 2 59.16 -207.45 207.45 o -6 2 2 224.42 -163.44 189.20 o -5 2 2 1080.02 1107.02 83.51 o -4 2 2 155.20 154.96 53.31 o -3 2 2 7609.28 7643.11 207.51 o -2 2 2 6457.02 6601.68 192.33 o -1 2 2 38249.89 38819.08 435.23 o 0 2 2 43.59 10.60 32.36 o 2 2 2 6404.63 6275.76 167.73 o 3 2 2 7601.34 7842.39 217.25 o 4 2 2 155.23 -7.91 121.13 o 5 2 2 1081.08 882.11 88.97 o 6 2 2 223.39 269.33 88.69 o 7 2 2 59.40 -138.49 194.41 o 8 2 2 1.51 -184.38 236.22 o -8 3 2 52.19 234.26 112.57 o -7 3 2 118.15 16.95 107.52 o -6 3 2 176.07 25.76 159.93 o -5 3 2 252.91 217.41 76.06 o -4 3 2 638.52 576.87 65.47 o -3 3 2 2751.66 2846.81 83.28 o -2 3 2 6488.92 6226.54 179.65 o 0 3 2 17550.58 16117.28 312.51 o 1 3 2 17880.03 18883.05 324.84 o 2 3 2 6486.76 6260.04 184.89 o 3 3 2 2761.63 2919.90 91.45 o 4 3 2 634.39 693.87 67.67 o 5 3 2 253.84 313.52 80.13 o 6 3 2 175.57 0.00 191.89 o 7 3 2 118.95 -78.90 212.75 o 8 3 2 52.22 185.36 116.89 o -7 4 2 359.01 367.90 115.35 o -6 4 2 136.59 299.08 81.76 o -5 4 2 56.15 78.58 160.99 o -4 4 2 778.88 782.95 74.45 o -3 4 2 1043.22 1026.97 69.08 o -2 4 2 288.31 276.29 47.77 o -1 4 2 36018.89 35163.23 510.72 o 0 4 2 60.35 73.28 42.96 o 1 4 2 36003.22 37155.65 545.66 o 2 4 2 285.24 304.83 53.64 o 3 4 2 1048.76 1083.99 70.87 o 4 4 2 779.17 766.31 78.85 o 5 4 2 58.85 67.00 166.77 o 6 4 2 136.27 128.96 93.33 o 7 4 2 359.63 191.57 125.62 o -7 5 2 70.81 118.93 243.64 o -6 5 2 87.75 96.92 92.11 o -5 5 2 306.92 356.00 84.62 o -4 5 2 348.23 288.26 73.04 o -3 5 2 653.28 609.33 67.76 o -2 5 2 3053.88 3150.52 99.95 o -1 5 2 258.15 217.18 50.54 o 0 5 2 23288.32 21971.53 493.57 o 1 5 2 256.42 276.86 54.46 o 2 5 2 3059.40 3200.50 102.72 o 3 5 2 656.85 729.84 72.08 o 4 5 2 339.27 304.81 75.65 o 5 5 2 302.83 319.72 89.26 o 6 5 2 87.62 100.18 192.13 o 7 5 2 70.56 0.00 235.65 o -7 6 2 8.85 18.01 228.96 o -6 6 2 1279.87 1234.34 123.78 o -5 6 2 162.52 316.28 82.41 o -4 6 2 584.20 586.20 84.71 o -3 6 2 1888.13 1872.94 90.39 o -2 6 2 2170.41 2199.80 89.84 o -1 6 2 8776.88 8364.89 265.71 o 0 6 2 202.86 163.61 56.82 o 1 6 2 8780.41 8925.83 267.02 o 2 6 2 2160.38 2265.24 92.94 o 3 6 2 1887.02 1803.27 100.02 o 4 6 2 586.08 627.62 89.52 o 5 6 2 162.01 209.25 97.82 o 6 6 2 1281.52 1087.56 124.44 o 7 6 2 8.83 35.95 240.78 o -7 7 2 165.49 140.20 127.08 o -6 7 2 10.56 82.16 200.52 o -5 7 2 805.70 947.49 110.31 o -4 7 2 713.13 633.26 99.63 o -3 7 2 333.66 249.21 79.32 o -2 7 2 1717.54 1716.08 92.91 o -1 7 2 186.98 103.28 68.72 o 0 7 2 943.65 1013.00 76.25 o 1 7 2 187.04 -69.78 148.44 o 2 7 2 1724.16 1903.46 96.18 o 3 7 2 338.31 350.95 84.38 o 4 7 2 715.77 617.93 107.95 o 5 7 2 803.18 885.61 113.74 o 6 7 2 10.28 132.78 109.55 o 7 7 2 165.53 -207.37 253.92 o -6 8 2 230.45 438.72 119.91 o -5 8 2 624.88 583.98 116.58 o -4 8 2 251.93 227.68 92.69 o -3 8 2 3263.39 3090.76 140.37 o -2 8 2 64.85 207.20 74.99 o -1 8 2 101.27 11.74 73.20 o 0 8 2 79.95 22.50 71.41 o 1 8 2 102.53 90.97 75.73 o 2 8 2 64.43 -171.34 171.34 o 3 8 2 3257.79 3249.16 143.88 o 4 8 2 250.92 360.96 101.73 o 5 8 2 625.12 516.47 117.32 o 6 8 2 230.53 356.80 125.13 o -6 9 2 34.20 76.13 253.74 o -5 9 2 2.27 50.54 216.33 o -4 9 2 952.23 954.46 117.66 o -3 9 2 261.18 226.46 102.22 o -2 9 2 320.88 365.78 92.53 o -1 9 2 79.86 34.64 173.30 o 0 9 2 41.01 -176.55 176.55 o 1 9 2 80.24 93.50 186.09 o 2 9 2 321.54 364.97 99.54 o 3 9 2 260.09 385.91 97.66 o 4 9 2 952.12 839.58 129.32 o 5 9 2 2.43 -236.05 236.05 o 6 9 2 34.28 164.73 129.77 o -5 10 2 222.75 185.12 127.49 o -4 10 2 55.63 198.89 107.35 o -3 10 2 434.84 621.93 104.19 o -2 10 2 1034.27 983.53 115.87 o -1 10 2 48.39 52.74 192.78 o 0 10 2 8.20 65.37 177.45 o 1 10 2 48.23 146.48 99.69 o 2 10 2 1033.53 1140.98 122.23 o 3 10 2 434.36 417.31 114.70 o 4 10 2 55.45 145.34 112.65 o 5 10 2 222.56 427.79 130.43 o -4 11 2 3.01 36.52 210.38 o -3 11 2 247.14 360.87 120.07 o -2 11 2 48.15 -219.84 226.68 o -1 11 2 343.69 -59.51 241.05 o 0 11 2 222.32 208.27 113.88 o 1 11 2 343.87 401.40 109.73 o 2 11 2 47.84 201.25 111.83 o 3 11 2 246.25 458.61 128.14 o 4 11 2 3.00 -80.45 135.14 o -3 12 2 5.83 -55.75 258.88 o -2 12 2 147.78 67.00 131.07 o -1 12 2 240.70 83.96 253.76 o 0 12 2 0.04 -50.29 234.59 o 1 12 2 240.64 354.51 130.02 o 2 12 2 148.11 19.24 125.69 o 3 12 2 5.84 -266.78 266.78 o -1 13 2 1.44 257.57 128.70 o 0 13 2 236.60 92.85 148.68 o 1 13 2 1.47 -134.33 260.83 o 1 0 3 2682.68 2723.92 85.19 o 2 0 3 4087.99 3977.31 158.29 o 3 0 3 5011.30 4878.67 181.18 o 4 0 3 3222.51 3340.87 74.95 o 5 0 3 506.85 516.44 78.96 o 6 0 3 3189.56 3034.61 95.97 o 7 0 3 142.41 51.72 124.59 o 8 0 3 97.91 22.84 102.64 o -8 1 3 83.03 178.02 81.02 o -7 1 3 458.18 407.39 76.89 o -6 1 3 9.54 -114.94 114.94 o -5 1 3 1939.68 1974.41 67.63 o -4 1 3 1652.48 1616.79 54.17 o -3 1 3 238.90 174.58 122.86 o -2 1 3 7750.35 7622.58 296.24 o -1 1 3 377.46 322.07 25.02 o 0 1 3 2471.36 2513.44 55.14 o 2 1 3 7736.72 7708.27 145.81 o 3 1 3 243.28 272.57 34.85 o 4 1 3 1661.77 1588.88 55.49 o 5 1 3 1940.60 1989.86 67.95 o 6 1 3 9.09 37.83 71.62 o 7 1 3 457.65 460.98 74.77 o 8 1 3 82.28 129.53 137.19 o -8 2 3 176.21 -73.36 255.47 o -7 2 3 406.32 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