# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cu in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 267.49 _exptl_crystal_F_000 466.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.2796 _cell_length_b 9.3740 _cell_length_c 14.7850 _cell_angle_alpha 87.974 _cell_angle_beta 88.263 _cell_angle_gamma 74.016 _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 1 0 0 1927.02 1943.59 54.72 o 2 0 0 2672.32 2687.54 42.80 o 3 0 0 8601.39 8199.04 120.25 o 4 0 0 1721.77 1506.17 95.22 o 5 0 0 550.43 657.35 104.67 o 6 0 0 292.27 291.02 92.41 o -5 1 0 2.55 18.64 59.23 o -4 1 0 1106.99 978.22 79.90 o -3 1 0 2004.51 2030.73 87.31 o -2 1 0 680.71 564.16 39.06 o -1 1 0 7846.01 7030.86 72.60 o 0 1 0 2507.41 -1.14 2.68 o 1 1 0 8514.21 9578.70 86.00 o 2 1 0 102.74 108.55 19.77 o 3 1 0 271.05 229.35 17.89 o 4 1 0 1740.95 1521.65 83.48 o 5 1 0 0.09 -26.04 48.25 o 6 1 0 29.03 8.17 82.20 o -5 2 0 41.77 69.18 63.31 o -4 2 0 1393.20 1268.38 78.63 o -3 2 0 186.15 231.72 34.21 o -2 2 0 862.08 741.22 35.21 o -1 2 0 11768.69 11284.99 118.41 o 0 2 0 1804.09 1967.08 100.64 o 1 2 0 1494.39 1688.12 79.66 o 2 2 0 2520.48 2598.57 57.67 o 3 2 0 410.44 463.86 34.16 o 4 2 0 2737.00 2433.49 80.23 o 5 2 0 31.65 -10.56 37.21 o 6 2 0 336.26 328.29 92.67 o -5 3 0 127.64 14.81 74.03 o -4 3 0 12.57 15.08 36.06 o -3 3 0 78.50 78.21 29.26 o -2 3 0 13.26 6.73 13.92 o -1 3 0 792.05 718.07 25.96 o 0 3 0 7894.52 8322.09 422.61 o 1 3 0 3044.21 3531.99 174.47 o 2 3 0 112.19 90.36 16.42 o 3 3 0 8231.88 7229.65 322.04 o 4 3 0 259.63 234.96 37.90 o 5 3 0 169.81 118.73 40.21 o 6 3 0 78.03 71.22 65.35 o -5 4 0 166.99 181.76 92.67 o -4 4 0 289.42 399.71 73.01 o -3 4 0 27.18 30.23 31.34 o -2 4 0 603.31 524.76 27.11 o -1 4 0 174.47 189.21 21.30 o 0 4 0 2518.72 2404.28 71.67 o 1 4 0 52.32 55.72 14.94 o 2 4 0 824.64 865.66 37.23 o 3 4 0 1706.96 1716.24 55.36 o 4 4 0 1077.60 959.83 55.83 o 5 4 0 132.38 92.53 39.93 o 6 4 0 1.22 -9.71 40.52 o -4 5 0 136.32 135.51 50.59 o -3 5 0 69.18 76.78 55.52 o -2 5 0 1745.59 1813.53 70.76 o -1 5 0 2462.65 2370.32 70.46 o 0 5 0 17.23 -17.55 12.02 o 1 5 0 65.07 46.24 17.97 o 2 5 0 88.85 92.12 24.84 o 3 5 0 417.40 385.75 42.48 o 4 5 0 292.36 206.81 37.82 o 5 5 0 449.95 428.71 53.53 o 6 5 0 34.88 24.51 43.30 o -4 6 0 190.05 300.36 69.49 o -3 6 0 502.62 838.70 152.02 o -2 6 0 87.53 80.39 37.69 o -1 6 0 5734.34 6158.35 225.86 o 0 6 0 1730.16 1660.03 72.37 o 1 6 0 3009.04 3035.20 113.76 o 2 6 0 7237.55 7918.96 358.30 o 3 6 0 110.54 98.23 37.53 o 4 6 0 515.16 725.32 63.81 o 5 6 0 1197.33 1294.14 67.87 o 6 6 0 128.02 98.55 57.87 o -3 7 0 80.46 47.99 68.42 o -2 7 0 1386.82 1467.67 73.50 o -1 7 0 1035.87 894.15 74.93 o 0 7 0 6696.44 6935.51 283.11 o 1 7 0 2047.86 2154.35 78.17 o 2 7 0 77.99 38.96 25.11 o 3 7 0 5304.80 5178.39 142.87 o 4 7 0 91.82 76.83 46.24 o 5 7 0 6.92 -20.61 49.02 o -2 8 0 169.51 173.34 79.39 o -1 8 0 373.11 342.59 78.88 o 0 8 0 118.74 121.00 56.67 o 1 8 0 734.37 731.26 46.82 o 2 8 0 234.63 181.85 59.89 o 3 8 0 74.66 95.02 51.40 o 4 8 0 3.76 -12.73 45.67 o 5 8 0 421.80 369.96 75.91 o -2 9 0 1.83 -57.69 57.18 o -1 9 0 664.92 585.87 105.18 o 0 9 0 692.09 593.28 91.65 o 1 9 0 18.41 28.54 30.33 o 2 9 0 4497.10 4316.12 129.05 o 3 9 0 223.11 253.50 80.92 o 4 9 0 406.70 436.28 96.75 o -1 10 0 67.88 -59.48 63.57 o 0 10 0 22.39 9.45 57.69 o 1 10 0 516.93 539.92 95.48 o 2 10 0 12.65 -27.93 35.09 o 3 10 0 1383.09 1222.55 107.73 o 4 10 0 69.05 160.32 97.52 o 1 11 0 321.04 348.21 97.01 o 2 11 0 285.58 214.18 76.07 o -2 -11 1 15.51 11.23 67.65 o -1 -11 1 765.56 686.46 109.77 o -4 -10 1 313.65 288.47 93.18 o -3 -10 1 47.67 43.65 71.99 o -2 -10 1 26.03 14.33 38.32 o -1 -10 1 511.01 455.42 86.03 o 0 -10 1 277.28 203.46 81.44 o 1 -10 1 147.66 136.58 80.41 o -4 -9 1 19.55 -35.74 62.54 o -3 -9 1 1261.87 1312.66 116.92 o -2 -9 1 755.87 748.85 56.01 o -1 -9 1 141.20 129.20 51.95 o 0 -9 1 2039.92 1786.98 119.73 o 1 -9 1 71.94 -6.89 57.95 o 2 -9 1 243.19 233.33 97.01 o -5 -8 1 184.25 194.37 75.69 o -4 -8 1 1221.90 1193.59 83.83 o -3 -8 1 503.36 522.57 81.75 o -2 -8 1 203.07 171.13 80.54 o -1 -8 1 1189.21 1119.29 58.42 o 0 -8 1 1044.77 956.03 87.82 o 1 -8 1 158.51 149.60 67.91 o 2 -8 1 322.94 277.75 86.29 o -5 -7 1 122.26 125.99 51.56 o -4 -7 1 58.24 24.11 47.43 o -3 -7 1 1.80 -18.57 38.05 o -2 -7 1 151.34 118.47 63.18 o -1 -7 1 1748.42 1666.56 60.24 o 0 -7 1 2166.03 2030.80 56.97 o 1 -7 1 117.75 107.47 51.06 o 2 -7 1 232.24 180.74 71.48 o 3 -7 1 73.69 61.52 69.44 o -5 -6 1 2.10 -57.21 38.19 o -4 -6 1 149.67 128.38 42.48 o -3 -6 1 1550.31 1746.86 86.80 o -2 -6 1 12.48 5.74 18.89 o -1 -6 1 2049.61 1855.76 91.06 o 0 -6 1 636.27 622.50 32.26 o 1 -6 1 359.24 393.75 32.16 o 2 -6 1 83.85 69.61 31.86 o 3 -6 1 339.68 402.92 59.74 o 4 -6 1 3.75 -71.95 47.97 o -6 -5 1 504.98 574.12 97.90 o -5 -5 1 1099.17 1005.65 65.91 o -4 -5 1 1132.24 1077.03 45.79 o -3 -5 1 646.43 639.09 47.62 o -2 -5 1 8325.01 7973.26 228.29 o -1 -5 1 0.60 -16.03 14.93 o 0 -5 1 1355.29 1306.63 54.66 o 1 -5 1 460.56 508.34 30.09 o 2 -5 1 132.24 90.69 29.17 o 3 -5 1 185.40 202.86 46.62 o 4 -5 1 206.78 285.20 60.07 o -6 -4 1 264.51 224.96 55.83 o -5 -4 1 5.39 -45.37 40.46 o -4 -4 1 399.24 403.71 49.76 o -3 -4 1 455.22 439.03 46.33 o -2 -4 1 2220.38 2445.05 51.49 o -1 -4 1 6168.42 6325.08 172.77 o 0 -4 1 133.29 192.08 27.40 o 1 -4 1 631.26 706.67 30.27 o 2 -4 1 125.41 122.90 23.23 o 3 -4 1 189.10 159.35 43.02 o 4 -4 1 27.95 -11.55 36.37 o 5 -4 1 0.11 -12.76 71.48 o -6 -3 1 574.03 554.06 67.39 o -5 -3 1 304.29 312.37 60.76 o -4 -3 1 686.60 761.40 54.24 o -3 -3 1 4443.35 3963.33 90.63 o -2 -3 1 3867.24 4123.23 225.54 o -1 -3 1 12225.75 12265.13 94.31 o 0 -3 1 844.76 778.14 60.82 o 1 -3 1 669.87 510.49 32.09 o 2 -3 1 15217.87 15188.97 397.39 o 3 -3 1 1.20 2.02 24.93 o 4 -3 1 438.50 601.16 59.84 o 5 -3 1 630.81 848.05 136.32 o -6 -2 1 35.17 6.38 72.50 o -5 -2 1 1640.39 1502.66 73.42 o -4 -2 1 3025.46 2580.67 79.27 o -3 -2 1 265.14 263.15 69.95 o -2 -2 1 17222.42 15296.30 238.05 o -1 -2 1 6977.28 6762.68 146.70 o 0 -2 1 1705.92 1197.98 82.71 o 1 -2 1 7903.51 6683.09 148.85 o 2 -2 1 2350.96 1989.19 52.19 o 3 -2 1 5125.71 5251.59 103.22 o 4 -2 1 277.27 301.49 44.49 o 5 -2 1 622.90 721.68 104.16 o -6 -1 1 0.79 -56.93 59.48 o -5 -1 1 155.24 127.39 70.71 o -4 -1 1 563.85 537.70 48.31 o -3 -1 1 424.15 317.51 25.02 o -2 -1 1 9643.67 8173.14 153.94 o -1 -1 1 2631.03 2399.96 36.71 o 0 -1 1 8292.79 5257.04 85.78 o 1 -1 1 3300.39 3409.81 70.71 o 2 -1 1 2824.19 2408.88 53.68 o 3 -1 1 510.73 500.04 63.82 o 4 -1 1 25.35 17.41 25.06 o 5 -1 1 5.71 -22.98 55.65 o -6 0 1 21.72 53.61 69.95 o -5 0 1 40.25 26.55 58.46 o -4 0 1 1102.11 1061.72 82.71 o -3 0 1 2659.33 2857.35 53.66 o -2 0 1 136.70 121.35 14.04 o -1 0 1 485.14 524.99 27.47 o 0 0 1 93.55 0.01 1.80 o 1 0 1 1366.97 1283.05 39.06 o 2 0 1 7600.51 6157.42 114.37 o 3 0 1 27.31 43.49 17.48 o 4 0 1 92.26 72.25 46.72 o 5 0 1 1542.17 1252.16 102.11 o 6 0 1 44.09 74.29 87.82 o -5 1 1 10.16 -8.17 61.27 o -4 1 1 5.00 17.57 26.29 o -3 1 1 5490.04 5169.99 115.64 o -2 1 1 3.34 -4.65 10.23 o -1 1 1 357.00 368.38 14.20 o 0 1 1 1392.27 1005.06 656.23 o 1 1 1 41.04 77.73 14.07 o 2 1 1 7.89 17.29 15.79 o 3 1 1 322.81 360.80 21.72 o 4 1 1 65.18 71.73 44.93 o 5 1 1 328.35 360.97 87.82 o 6 1 1 807.95 653.01 109.52 o -5 2 1 46.14 57.95 69.95 o -4 2 1 336.80 417.19 81.56 o -3 2 1 431.99 414.80 39.24 o -2 2 1 3344.57 3072.41 69.19 o -1 2 1 601.24 654.51 29.55 o 0 2 1 910.89 1079.31 60.18 o 1 2 1 16298.19 21423.67 137.45 o 2 2 1 1830.24 1672.43 45.62 o 3 2 1 390.59 427.16 34.98 o 4 2 1 133.68 85.49 30.36 o 5 2 1 144.62 95.73 56.93 o 6 2 1 18.71 23.74 52.08 o -5 3 1 87.86 129.17 77.10 o -4 3 1 1310.14 1206.67 66.31 o -3 3 1 44.22 53.16 31.59 o -2 3 1 600.46 518.71 57.89 o -1 3 1 2489.06 2596.67 97.52 o 0 3 1 8.62 6.06 10.94 o 1 3 1 5579.96 6635.27 112.35 o 2 3 1 282.08 327.06 38.74 o 3 3 1 2227.40 1926.51 114.62 o 4 3 1 1248.19 1127.54 75.56 o 5 3 1 81.04 93.37 37.90 o 6 3 1 8.80 -1.02 47.23 o -5 4 1 164.68 278.51 92.67 o -4 4 1 439.77 398.01 59.58 o -3 4 1 5714.58 6195.80 138.74 o -2 4 1 3834.52 3448.69 167.21 o -1 4 1 3105.02 3454.66 109.31 o 0 4 1 11243.18 12887.55 136.08 o 1 4 1 1288.90 1571.44 41.98 o 2 4 1 7559.80 8451.60 92.54 o 3 4 1 2331.22 2823.18 73.41 o 4 4 1 672.14 578.76 45.90 o 5 4 1 2307.90 1987.95 83.41 o 6 4 1 46.93 45.44 69.44 o -4 5 1 647.75 788.14 84.20 o -3 5 1 215.81 218.96 47.79 o -2 5 1 1872.64 1892.35 74.82 o -1 5 1 2252.93 2268.34 44.14 o 0 5 1 308.36 403.31 26.20 o 1 5 1 8926.11 8958.13 291.47 o 2 5 1 1706.86 1809.93 48.46 o 3 5 1 89.60 108.70 32.38 o 4 5 1 1490.87 1589.79 63.75 o 5 5 1 337.48 364.30 59.87 o 6 5 1 19.50 -20.34 37.95 o -4 6 1 15.79 -1.05 51.66 o -3 6 1 229.38 240.92 60.53 o -2 6 1 17.28 -20.00 31.08 o -1 6 1 603.61 627.68 58.08 o 0 6 1 47.75 56.57 21.64 o 1 6 1 1216.47 1169.56 47.87 o 2 6 1 6.08 -23.64 18.70 o 3 6 1 1.20 -8.56 18.58 o 4 6 1 2823.22 2626.03 83.50 o 5 6 1 47.65 15.56 43.61 o 6 6 1 4.59 -13.91 49.58 o -3 7 1 405.06 558.05 120.75 o -2 7 1 471.75 442.74 57.16 o -1 7 1 1045.06 1120.48 207.42 o 0 7 1 5092.14 5105.31 88.81 o 1 7 1 323.75 389.26 90.25 o 2 7 1 53.27 53.25 24.47 o 3 7 1 685.64 696.09 65.55 o 4 7 1 229.16 182.72 53.17 o 5 7 1 1440.49 1386.95 149.72 o -2 8 1 29.50 9.19 56.93 o -1 8 1 174.31 141.25 45.04 o 0 8 1 670.15 715.33 64.12 o 1 8 1 500.93 499.62 69.51 o 2 8 1 255.93 213.46 72.88 o 3 8 1 462.16 429.18 69.21 o 4 8 1 577.47 746.68 95.80 o 5 8 1 647.15 554.54 88.53 o -2 9 1 236.78 151.64 85.52 o -1 9 1 50.63 13.79 56.42 o 0 9 1 5.83 16.59 53.61 o 1 9 1 0.92 -7.66 43.65 o 2 9 1 119.10 79.18 39.44 o 3 9 1 1004.61 879.97 78.19 o 4 9 1 164.85 127.03 70.50 o -1 10 1 1448.52 1192.17 120.24 o 0 10 1 82.51 31.14 59.48 o 1 10 1 31.85 10.98 53.61 o 2 10 1 1696.03 1581.61 81.24 o 3 10 1 58.44 -16.34 68.93 o 4 10 1 421.76 460.53 105.43 o 1 11 1 270.11 302.00 91.90 o 2 11 1 7.02 -49.01 57.95 o -2 -11 2 1294.07 1038.95 72.01 o -4 -10 2 37.52 -84.24 68.42 o -3 -10 2 441.62 527.93 120.49 o -2 -10 2 101.85 61.52 43.23 o -1 -10 2 309.78 372.71 85.01 o 0 -10 2 120.60 79.39 68.16 o -4 -9 2 797.57 787.80 133.00 o -3 -9 2 488.21 546.56 98.79 o -2 -9 2 338.01 388.89 55.83 o -1 -9 2 274.94 307.63 52.44 o 0 -9 2 295.48 389.05 85.26 o 1 -9 2 4.47 -15.32 62.80 o 2 -9 2 36.74 -39.82 73.78 o -5 -8 2 776.11 731.90 131.98 o -4 -8 2 447.97 430.15 104.41 o -3 -8 2 1262.07 1332.83 110.03 o -2 -8 2 27.23 2.90 27.95 o -1 -8 2 59.87 51.16 29.87 o 0 -8 2 775.09 616.83 45.93 o 1 -8 2 38.88 37.27 53.61 o 2 -8 2 28.30 -36.76 61.52 o -5 -7 2 49.28 56.76 49.82 o -4 -7 2 3495.91 3199.36 125.34 o -3 -7 2 195.49 178.75 67.14 o -2 -7 2 1066.05 967.06 56.57 o -1 -7 2 1111.15 1087.91 56.32 o 0 -7 2 23.74 -4.51 23.57 o 1 -7 2 2171.78 2051.96 120.24 o 2 -7 2 10.36 20.68 47.74 o 3 -7 2 55.15 0.51 70.20 o -5 -6 2 79.73 55.79 42.74 o -4 -6 2 493.16 630.77 67.82 o -3 -6 2 1348.82 1286.57 56.75 o -2 -6 2 23.01 20.49 18.85 o -1 -6 2 775.21 662.03 55.92 o 0 -6 2 128.83 109.12 22.03 o 1 -6 2 411.80 406.50 29.78 o 2 -6 2 4.62 -10.99 29.78 o 3 -6 2 18.51 -31.40 51.06 o 4 -6 2 21.59 -30.12 73.27 o -6 -5 2 41.07 -22.78 55.05 o -5 -5 2 407.74 403.63 67.52 o -4 -5 2 819.02 711.04 55.16 o -3 -5 2 3362.28 3252.25 77.43 o -2 -5 2 3566.94 3454.22 79.25 o -1 -5 2 698.95 650.11 33.48 o 0 -5 2 11702.07 9940.88 101.15 o 1 -5 2 392.14 351.65 24.83 o 2 -5 2 1560.70 1443.75 47.16 o 3 -5 2 1816.23 1888.98 80.54 o 4 -5 2 395.88 476.87 65.84 o -6 -4 2 314.02 295.96 65.91 o -5 -4 2 36.10 21.57 32.52 o -4 -4 2 2700.23 2241.78 79.25 o -3 -4 2 1673.50 1498.74 58.52 o -2 -4 2 2177.68 2270.53 41.71 o -1 -4 2 15846.97 16634.27 269.08 o 0 -4 2 230.53 328.98 25.10 o 1 -4 2 7111.59 7321.50 87.66 o 2 -4 2 2873.89 2499.70 66.48 o 3 -4 2 553.66 563.38 49.38 o 4 -4 2 1325.30 1357.95 72.97 o -6 -3 2 6.09 -1.91 44.94 o -5 -3 2 277.29 267.78 56.29 o -4 -3 2 707.67 653.29 48.17 o -3 -3 2 53.82 35.03 23.43 o -2 -3 2 5887.92 6116.74 142.34 o -1 -3 2 231.62 213.14 22.11 o 0 -3 2 509.48 408.40 22.29 o 1 -3 2 253.31 266.96 19.05 o 2 -3 2 11.37 -5.21 14.58 o 3 -3 2 5.89 -23.55 32.42 o 4 -3 2 152.55 158.15 64.46 o 5 -3 2 90.46 43.40 68.67 o -6 -2 2 105.15 0.51 69.18 o -5 -2 2 5.73 -5.48 32.14 o -4 -2 2 1301.08 1116.87 54.79 o -3 -2 2 430.76 495.24 35.56 o -2 -2 2 292.56 323.34 24.78 o -1 -2 2 3846.57 4088.03 61.09 o 0 -2 2 11173.62 9405.65 146.53 o 1 -2 2 1416.70 1376.41 118.20 o 2 -2 2 102.41 91.11 22.20 o 3 -2 2 2360.87 2104.08 77.35 o 4 -2 2 508.90 571.38 53.23 o 5 -2 2 110.18 154.45 75.31 o -6 -1 2 32.04 -1.02 67.65 o -5 -1 2 2459.09 2115.85 178.06 o -4 -1 2 1717.29 1369.93 153.94 o -3 -1 2 55.77 37.16 19.73 o -2 -1 2 940.88 845.79 71.22 o -1 -1 2 297.02 413.03 20.12 o 0 -1 2 47.91 29.61 13.79 o 1 -1 2 659.31 650.46 32.17 o 2 -1 2 485.01 499.08 36.25 o 3 -1 2 1208.98 1205.86 48.65 o 4 -1 2 888.85 888.20 54.25 o 5 -1 2 16.74 -11.49 55.91 o -5 0 2 0.52 5.36 58.72 o -4 0 2 1800.65 1569.43 200.65 o -3 0 2 2350.15 2127.59 126.28 o -2 0 2 1777.73 1736.76 87.59 o -1 0 2 9915.10 10475.13 291.53 o 0 0 2 5.85 0.64 4.31 o 1 0 2 947.53 982.07 37.78 o 2 0 2 1444.75 1555.95 63.82 o 3 0 2 38.12 28.85 28.34 o 4 0 2 1143.45 1149.20 79.90 o 5 0 2 240.67 292.55 86.03 o 6 0 2 1.67 -21.95 62.80 o -5 1 2 350.81 390.07 94.45 o -4 1 2 270.18 278.26 77.61 o -3 1 2 1090.23 962.98 35.41 o -2 1 2 64.89 63.35 25.26 o -1 1 2 16779.25 17211.16 194.65 o 0 1 2 59.67 94.34 13.47 o 1 1 2 3539.63 5600.29 108.11 o 2 1 2 5033.61 4670.40 106.45 o 3 1 2 64.06 79.39 37.02 o 4 1 2 302.65 333.40 68.93 o 5 1 2 639.47 590.21 90.11 o 6 1 2 159.74 64.08 62.29 o -5 2 2 485.65 590.72 104.92 o -4 2 2 3400.11 3091.48 153.81 o -3 2 2 492.46 512.28 42.01 o -2 2 2 12587.63 14200.75 192.10 o -1 2 2 4650.18 4662.03 81.06 o 0 2 2 13597.96 17227.42 414.66 o 1 2 2 5108.93 7190.73 817.42 o 2 2 2 3391.18 4406.58 70.73 o 3 2 2 11792.68 10320.08 238.69 o 4 2 2 1750.28 1430.86 85.26 o 5 2 2 237.65 220.05 64.33 o 6 2 2 862.46 720.66 85.01 o -5 3 2 21.43 -44.67 83.22 o -4 3 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