# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cp543b P21/n T=295 2002-08-19 12:12:03' _shelx_refln_list_code 4 _shelx_F_calc_maximum 294.94 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.9700 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.1680 _cell_length_b 21.8100 _cell_length_c 16.0660 _cell_angle_alpha 90.000 _cell_angle_beta 93.620 _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 7767.54 11565.38 1093.06 o 4 0 0 371.40 807.29 143.54 o 6 0 0 29.64 98.41 184.41 o 1 1 0 25.75 31.07 21.87 o 2 1 0 1217.40 1337.99 108.08 o 3 1 0 120.69 322.62 60.80 o 4 1 0 96.90 267.29 85.29 o 5 1 0 8.61 25.44 92.14 o 6 1 0 92.16 43.70 134.13 o 1 2 0 279.30 223.40 35.52 o 2 2 0 63.71 55.66 40.85 o 3 2 0 146.09 148.21 59.19 o 4 2 0 193.44 221.02 67.01 o 5 2 0 11.40 124.32 105.58 o 6 2 0 0.09 167.01 126.70 o 1 3 0 79903.90 76192.27 5556.40 o 2 3 0 10129.95 8761.15 587.47 o 3 3 0 6139.47 7195.52 594.99 o 4 3 0 1.32 -73.11 73.11 o 5 3 0 16.86 -64.37 64.37 o 6 3 0 18.74 -44.34 140.72 o 0 4 0 3221.42 3076.11 296.06 o 1 4 0 2684.69 2597.73 199.71 o 2 4 0 451.66 437.95 57.18 o 3 4 0 1345.36 1412.37 121.94 o 4 4 0 9.09 -66.10 66.10 o 5 4 0 66.96 -47.40 88.20 o 6 4 0 46.26 -27.29 108.12 o 1 5 0 144.07 101.46 43.41 o 2 5 0 97.07 83.52 41.50 o 3 5 0 16.33 34.27 50.38 o 4 5 0 6.49 5.51 59.87 o 5 5 0 0.32 -0.49 85.06 o 6 5 0 7.89 77.80 119.00 o 0 6 0 86990.59 91855.81 8587.06 o 1 6 0 32914.13 45527.73 3330.80 o 2 6 0 1789.93 2329.41 189.20 o 3 6 0 127.93 526.82 81.65 o 4 6 0 183.80 142.13 63.94 o 5 6 0 136.74 37.37 83.12 o 6 6 0 31.95 -109.51 109.51 o 1 7 0 1917.50 2202.51 178.26 o 2 7 0 93.91 56.80 48.80 o 3 7 0 103.93 196.71 60.90 o 4 7 0 80.05 95.83 76.70 o 5 7 0 58.75 -28.43 77.15 o 6 7 0 45.13 219.10 122.74 o 0 8 0 1100.95 1284.11 149.48 o 1 8 0 449.08 349.25 62.41 o 2 8 0 298.38 364.59 68.75 o 3 8 0 59.02 23.47 54.43 o 4 8 0 0.00 -77.65 77.65 o 5 8 0 28.28 119.82 83.27 o 1 9 0 2234.92 2338.11 189.36 o 2 9 0 6385.46 7068.63 534.47 o 3 9 0 506.32 742.59 99.41 o 4 9 0 3.42 119.63 77.23 o 5 9 0 105.47 180.41 98.37 o 0 10 0 147.90 183.12 69.23 o 1 10 0 2292.12 2281.06 169.59 o 2 10 0 965.48 1492.22 146.73 o 3 10 0 39.81 -57.68 57.68 o 4 10 0 0.05 23.75 70.21 o 5 10 0 27.71 379.21 124.39 o 1 11 0 712.93 629.99 75.63 o 2 11 0 438.16 420.30 78.53 o 3 11 0 14.77 27.41 66.64 o 4 11 0 6.12 75.10 78.79 o 5 11 0 4.03 25.82 100.30 o 0 12 0 19.30 83.15 80.06 o 1 12 0 4179.02 4134.80 291.72 o 2 12 0 124.80 57.89 65.57 o 3 12 0 13.91 -49.25 64.93 o 4 12 0 234.24 75.75 86.77 o 5 12 0 36.09 10.47 112.21 o 1 13 0 136.45 195.33 64.43 o 2 13 0 464.54 564.93 95.55 o 3 13 0 26.49 3.49 70.40 o 4 13 0 53.27 102.09 94.05 o 5 13 0 18.91 54.94 124.07 o 0 14 0 8.08 -75.79 75.79 o 1 14 0 658.83 674.11 99.63 o 2 14 0 426.15 714.73 121.93 o 3 14 0 95.55 -1.71 74.35 o 4 14 0 16.01 -74.71 93.41 o 1 15 0 1.13 -7.43 70.35 o 2 15 0 472.47 732.51 114.14 o 3 15 0 3.47 56.37 85.57 o 4 15 0 19.97 21.55 133.22 o 0 16 0 143.58 252.83 93.10 o 1 16 0 237.20 269.13 83.71 o 2 16 0 156.70 124.50 97.53 o 3 16 0 58.34 61.61 135.29 o 4 16 0 31.57 -72.72 139.11 o 1 17 0 1.92 -34.44 77.96 o 2 17 0 458.45 656.30 120.33 o 3 17 0 92.05 159.15 98.28 o 4 17 0 0.18 -60.11 113.36 o 0 18 0 161.62 383.24 142.21 o 1 18 0 17.85 192.80 110.24 o 2 18 0 169.28 266.48 95.19 o 3 18 0 46.90 21.01 104.99 o 1 19 0 39.56 -40.25 94.65 o 2 19 0 170.27 -42.63 96.70 o 3 19 0 15.95 31.78 109.89 o 0 20 0 220.92 12.80 277.77 o 1 20 0 90.99 54.33 113.89 o 2 20 0 30.26 -24.03 105.58 o 1 21 0 7.75 -134.88 134.88 o 2 21 0 22.00 -1.36 109.01 o 0 22 0 139.67 237.55 184.31 o 1 22 0 32.85 90.01 133.42 o -5 0 1 47.55 -116.05 116.05 o -3 0 1 642.91 624.10 104.98 o -1 0 1 5.39 37.00 68.76 o 1 0 1 15.58 3.21 30.36 o 3 0 1 122.65 348.63 88.11 o 5 0 1 39.50 -7.67 101.76 o -6 1 1 1.77 -54.53 120.71 o -5 1 1 0.11 123.36 74.13 o -4 1 1 16.47 -40.71 69.85 o -3 1 1 583.33 525.02 70.99 o -2 1 1 50.54 23.06 36.50 o -1 1 1 2425.86 1793.85 137.15 o 1 1 1 258.91 317.12 46.03 o 2 1 1 2262.69 2551.99 181.03 o 3 1 1 736.80 798.61 87.51 o 4 1 1 462.46 701.43 92.15 o 5 1 1 88.93 132.83 78.75 o 6 1 1 156.62 -5.86 114.90 o -6 2 1 5.39 61.68 130.33 o -5 2 1 2.75 493.60 302.47 o -4 2 1 4.42 15.06 64.19 o -3 2 1 394.68 465.33 74.91 o -2 2 1 771.50 1012.61 86.16 o -1 2 1 686.86 544.06 61.57 o 0 2 1 896.25 41.90 45.87 o 1 2 1 8335.66 6557.64 483.72 o 2 2 1 1058.52 1129.23 95.98 o 3 2 1 5144.93 4605.91 319.10 o 4 2 1 436.44 397.08 79.85 o 5 2 1 182.20 -13.71 73.03 o 6 2 1 19.41 188.06 113.30 o -6 3 1 3.00 143.77 141.30 o -5 3 1 49.67 116.33 77.47 o -4 3 1 199.74 286.96 73.84 o -3 3 1 114.26 245.59 55.19 o -2 3 1 77.62 1.10 46.62 o -1 3 1 2050.16 1699.92 148.55 o 0 3 1 7.13 -18.88 20.90 o 1 3 1 1099.64 1008.28 78.99 o 2 3 1 533.76 545.50 62.19 o 3 3 1 36.72 92.33 51.40 o 4 3 1 5.66 0.87 62.16 o 5 3 1 3.73 163.96 77.76 o 6 3 1 60.74 7.68 107.42 o -6 4 1 0.18 -24.35 217.59 o -5 4 1 29.78 23.68 76.29 o -4 4 1 0.67 -49.74 57.49 o -3 4 1 125.57 78.97 49.55 o -2 4 1 0.94 -15.46 36.03 o -1 4 1 6595.12 6365.79 472.63 o 0 4 1 3203.52 2579.99 176.50 o 1 4 1 194.09 284.31 53.99 o 2 4 1 550.32 563.19 82.64 o 3 4 1 830.56 1003.93 106.96 o 4 4 1 16.65 10.16 91.82 o 5 4 1 73.24 16.35 72.27 o 6 4 1 154.87 265.12 119.41 o -6 5 1 29.62 16.57 139.56 o -5 5 1 1.82 -23.94 97.69 o -4 5 1 0.01 25.86 56.84 o -3 5 1 5.64 67.20 49.77 o -2 5 1 34.18 54.24 38.52 o -1 5 1 763.55 1375.85 116.30 o 0 5 1 12325.17 11390.39 757.91 o 1 5 1 17577.98 18544.31 1230.90 o 2 5 1 177.07 364.81 65.69 o 3 5 1 178.95 36.29 51.80 o 4 5 1 947.94 1099.83 124.54 o 5 5 1 0.03 -48.49 74.99 o 6 5 1 102.92 96.82 125.27 o -6 6 1 1.98 -26.02 142.80 o -5 6 1 5.17 211.92 97.17 o -4 6 1 75.20 129.37 64.37 o -3 6 1 3.67 -3.93 49.94 o -2 6 1 56.95 113.33 49.10 o -1 6 1 3704.19 3762.49 286.80 o 0 6 1 6439.31 6643.05 447.30 o 1 6 1 1664.72 2255.20 160.73 o 2 6 1 225.56 339.26 54.71 o 3 6 1 493.77 517.38 89.64 o 4 6 1 34.30 24.22 62.62 o 5 6 1 14.95 53.20 80.40 o 6 6 1 35.47 100.52 113.10 o -6 7 1 34.28 -10.80 141.00 o -5 7 1 26.83 59.36 88.64 o -4 7 1 5.75 29.33 58.76 o -3 7 1 21.14 10.21 50.67 o -2 7 1 415.84 411.38 66.86 o -1 7 1 1570.18 2332.18 185.95 o 0 7 1 1308.97 1477.15 114.43 o 1 7 1 4.16 23.00 38.29 o 2 7 1 4.31 94.10 48.24 o 3 7 1 1.85 18.02 67.66 o 4 7 1 181.46 15.36 64.51 o 5 7 1 119.02 92.10 80.00 o -5 8 1 29.80 46.87 136.20 o -4 8 1 24.40 -37.33 65.45 o -3 8 1 59.16 -12.00 55.90 o -2 8 1 12.95 30.40 63.99 o -1 8 1 0.44 158.00 59.59 o 0 8 1 350.63 237.52 47.46 o 1 8 1 4433.49 4212.34 290.94 o 2 8 1 8049.62 7828.39 530.66 o 3 8 1 344.82 480.26 72.95 o 4 8 1 220.99 307.23 113.37 o 5 8 1 261.66 256.58 100.03 o -5 9 1 118.00 6.87 114.69 o -4 9 1 3.07 56.29 69.70 o -3 9 1 0.47 3.60 59.66 o -2 9 1 1957.77 2300.67 195.67 o -1 9 1 335.85 456.46 96.18 o 0 9 1 10.46 50.68 48.20 o 1 9 1 95.71 -5.24 39.98 o 2 9 1 634.54 837.00 111.25 o 3 9 1 1.65 -53.83 53.83 o 4 9 1 80.03 -67.60 67.60 o 5 9 1 3.83 -43.64 89.11 o -5 10 1 46.56 80.60 106.68 o -4 10 1 2.60 61.12 70.50 o -3 10 1 26.93 -24.26 59.32 o -2 10 1 361.03 420.56 81.51 o -1 10 1 90.71 115.95 56.55 o 0 10 1 85.35 47.25 46.31 o 1 10 1 43.24 172.76 52.49 o 2 10 1 0.73 -50.56 50.56 o 3 10 1 27.60 67.50 66.26 o 4 10 1 15.76 154.50 127.65 o 5 10 1 95.79 34.20 97.94 o -5 11 1 3.07 97.19 103.78 o -4 11 1 8.46 52.97 77.19 o -3 11 1 1.53 -34.43 91.88 o -2 11 1 183.19 79.38 62.54 o -1 11 1 545.96 508.94 69.62 o 0 11 1 89.78 184.84 55.12 o 1 11 1 4523.99 4463.84 311.23 o 2 11 1 746.21 575.83 110.25 o 3 11 1 239.75 453.97 89.62 o 4 11 1 655.60 424.03 135.70 o 5 11 1 33.57 62.13 96.15 o -5 12 1 10.83 -111.07 111.07 o -4 12 1 102.95 33.35 80.83 o -3 12 1 181.50 127.43 109.86 o -2 12 1 15.36 -20.78 57.97 o -1 12 1 1471.84 1696.36 140.75 o 0 12 1 10.48 36.49 52.96 o 1 12 1 1124.96 1279.56 118.67 o 2 12 1 402.18 524.06 88.84 o 3 12 1 2.84 37.10 89.01 o 4 12 1 19.15 -63.35 83.19 o 5 12 1 66.62 142.94 111.15 o -5 13 1 23.54 -114.35 114.35 o -4 13 1 38.84 138.50 90.43 o -3 13 1 7.19 -51.46 69.28 o -2 13 1 9.89 77.17 69.01 o -1 13 1 213.65 268.79 77.34 o 0 13 1 7.20 -51.07 51.07 o 1 13 1 5.12 -29.10 52.46 o 2 13 1 59.76 25.43 65.45 o 3 13 1 0.36 -14.09 77.14 o 4 13 1 117.42 120.56 92.61 o 5 13 1 9.26 140.55 146.25 o -4 14 1 1.79 52.75 92.34 o -3 14 1 86.59 78.92 84.01 o -2 14 1 28.05 59.85 79.61 o -1 14 1 41.19 55.31 68.33 o 0 14 1 2.59 -52.97 62.23 o 1 14 1 64.72 45.15 97.47 o 2 14 1 1808.30 1864.26 182.15 o 3 14 1 8.26 21.52 80.07 o 4 14 1 3.58 62.53 101.73 o -4 15 1 53.52 -46.29 101.34 o -3 15 1 4.43 68.73 82.10 o -2 15 1 461.53 546.28 105.07 o -1 15 1 68.56 -65.68 126.22 o 0 15 1 0.17 -68.84 68.84 o 1 15 1 181.40 239.91 77.30 o 2 15 1 54.54 -29.29 121.21 o 3 15 1 171.14 61.90 90.82 o 4 15 1 1.46 86.64 95.17 o -4 16 1 10.03 106.46 112.50 o -3 16 1 62.83 -7.78 92.57 o -2 16 1 31.51 70.78 76.82 o -1 16 1 71.28 -24.75 81.25 o 0 16 1 40.25 -38.98 93.93 o 1 16 1 5.38 -69.75 69.75 o 2 16 1 30.69 -77.54 77.54 o 3 16 1 21.83 -71.78 85.37 o 4 16 1 0.10 -55.42 107.26 o -4 17 1 5.83 37.59 124.03 o -3 17 1 0.00 237.30 205.77 o -2 17 1 11.80 -38.44 84.69 o -1 17 1 41.14 51.13 90.84 o 0 17 1 60.31 78.20 81.57 o 1 17 1 72.93 167.80 127.47 o 2 17 1 173.45 345.02 96.19 o 3 17 1 337.85 281.31 104.63 o 4 17 1 206.35 221.58 127.84 o -3 18 1 113.56 16.33 106.60 o -2 18 1 8.55 17.54 90.00 o -1 18 1 89.70 144.17 83.04 o 0 18 1 395.63 276.14 101.77 o 1 18 1 62.86 48.64 81.58 o 2 18 1 44.14 -1.61 85.93 o 3 18 1 9.29 2.44 97.81 o -3 19 1 36.98 -97.08 106.03 o -2 19 1 148.28 -71.89 91.46 o -1 19 1 18.01 28.13 90.57 o 0 19 1 0.36 19.57 96.34 o 1 19 1 23.65 45.56 148.69 o 2 19 1 2.29 32.47 92.73 o 3 19 1 95.17 -104.89 104.89 o -2 20 1 3.99 -2.93 128.35 o -1 20 1 36.44 -75.99 108.16 o 0 20 1 11.77 -44.12 102.36 o 1 20 1 28.20 -105.76 105.76 o 2 20 1 99.66 23.74 113.25 o -2 21 1 0.21 -129.11 129.82 o -1 21 1 23.62 56.97 120.49 o 0 21 1 0.17 25.28 111.83 o 1 21 1 119.17 65.49 119.72 o 2 21 1 5.98 155.07 194.02 o -1 22 1 57.67 -14.31 130.82 o 0 22 1 45.97 -16.09 118.95 o 1 22 1 50.65 -79.39 121.56 o -6 0 2 0.01 168.47 180.40 o -4 0 2 2.21 15.86 82.87 o -2 0 2 57.57 118.50 75.36 o 0 0 2 59.56 109.09 52.06 o 2 0 2 699.49 674.51 99.79 o 4 0 2 10.38 -18.82 84.31 o 6 0 2 108.82 89.08 209.75 o -6 1 2 39.58 111.68 124.24 o -5 1 2 30.02 -83.20 83.20 o -4 1 2 71.44 170.52 87.40 o -3 1 2 0.41 -9.26 50.16 o -2 1 2 649.32 1064.26 91.38 o -1 1 2 404.93 427.45 53.02 o 0 1 2 758.49 -34.41 40.66 o 1 1 2 1067.93 1140.19 139.46 o 2 1 2 365.35 498.60 65.02 o 3 1 2 6.80 70.97 84.11 o 4 1 2 30.57 -60.22 85.59 o 5 1 2 0.60 10.42 81.67 o 6 1 2 118.90 42.90 100.43 o -6 2 2 5.78 -135.95 135.95 o -5 2 2 0.30 15.19 78.14 o -4 2 2 84.54 133.58 62.82 o -3 2 2 1309.32 1512.91 125.12 o -2 2 2 56.96 71.68 37.96 o -1 2 2 2574.39 3225.46 271.73 o 0 2 2 1138.99 508.42 142.42 o 1 2 2 1564.97 2408.77 231.24 o 2 2 2 148.60 283.52 49.14 o 3 2 2 504.45 724.19 112.77 o 4 2 2 55.01 83.74 82.98 o 5 2 2 74.14 151.74 77.37 o 6 2 2 0.62 142.37 121.41 o -6 3 2 0.32 -163.60 163.60 o -5 3 2 23.10 114.86 84.82 o -4 3 2 5.68 -3.43 55.68 o -3 3 2 104.58 153.20 52.57 o -2 3 2 4.05 29.33 54.30 o -1 3 2 191.97 185.74 45.36 o 0 3 2 1367.80 1330.33 95.79 o 1 3 2 68.69 23.90 50.56 o 2 3 2 33.24 59.51 80.59 o 3 3 2 82.06 63.69 53.49 o 4 3 2 20.30 -41.06 111.41 o 5 3 2 90.59 -9.35 78.36 o 6 3 2 0.61 40.27 137.29 o -6 4 2 5.13 -39.79 154.26 o -5 4 2 13.96 110.45 112.28 o -4 4 2 171.25 141.45 59.58 o -3 4 2 760.82 752.33 80.74 o -2 4 2 4.22 45.26 37.82 o -1 4 2 2583.79 3422.56 259.60 o 0 4 2 4427.35 4229.52 286.00 o 1 4 2 323.96 224.45 40.58 o 2 4 2 53.09 190.32 64.79 o 3 4 2 298.51 353.28 64.87 o 4 4 2 214.17 176.99 68.81 o 5 4 2 90.72 84.99 88.28 o 6 4 2 73.55 49.13 117.55 o -6 5 2 0.15 137.76 131.38 o -5 5 2 0.06 -16.55 77.76 o -4 5 2 197.33 157.20 61.53 o -3 5 2 224.77 186.75 53.24 o -2 5 2 146.15 153.69 43.34 o -1 5 2 5541.85 7390.88 547.50 o 0 5 2 9294.63 10752.27 792.73 o 1 5 2 6716.87 9193.45 613.81 o 2 5 2 3.88 1.07 55.07 o 3 5 2 262.12 196.10 65.91 o 4 5 2 53.47 153.35 68.38 o 5 5 2 102.47 109.17 80.68 o 6 5 2 197.75 217.85 134.00 o -6 6 2 33.75 13.96 145.82 o -5 6 2 2.94 -82.14 82.14 o -4 6 2 27.28 34.25 61.62 o -3 6 2 7.19 75.95 47.93 o -2 6 2 288.42 330.62 52.21 o -1 6 2 33.89 9.66 42.60 o 0 6 2 53.71 12.83 52.65 o 1 6 2 21.86 84.84 39.74 o 2 6 2 42.92 38.33 45.61 o 3 6 2 2.48 11.06 64.19 o 4 6 2 1.43 9.72 63.42 o 5 6 2 7.06 2.05 82.61 o 6 6 2 45.29 374.30 145.51 o -6 7 2 128.61 100.99 138.20 o -5 7 2 39.90 37.65 84.24 o -4 7 2 16.16 76.11 65.92 o -3 7 2 75.75 79.42 51.21 o -2 7 2 311.54 302.53 83.43 o -1 7 2 1725.21 2295.75 183.89 o 0 7 2 316.66 520.90 59.20 o 1 7 2 206.64 402.70 56.10 o 2 7 2 23.04 120.18 63.14 o 3 7 2 40.64 -24.25 55.37 o 4 7 2 222.10 89.96 70.41 o 5 7 2 199.12 331.14 101.76 o -5 8 2 1.57 98.06 98.07 o -4 8 2 101.07 -34.39 65.50 o -3 8 2 2.18 52.66 60.23 o -2 8 2 1970.05 2371.09 194.14 o -1 8 2 1933.97 2152.64 179.72 o 0 8 2 35.36 -15.41 42.35 o 1 8 2 2664.90 3184.32 221.21 o 2 8 2 2973.84 3138.49 224.49 o 3 8 2 3.30 10.66 55.42 o 4 8 2 94.52 225.15 83.91 o 5 8 2 126.42 142.68 92.19 o -5 9 2 63.25 -36.24 99.43 o -4 9 2 9.16 -19.29 62.19 o -3 9 2 3.28 -24.57 57.82 o -2 9 2 101.51 48.62 56.99 o -1 9 2 442.63 562.06 79.34 o 0 9 2 0.33 19.48 42.59 o 1 9 2 17.24 46.44 43.62 o 2 9 2 293.38 322.28 58.66 o 3 9 2 47.02 35.64 60.45 o 4 9 2 19.94 0.33 72.13 o 5 9 2 11.68 85.61 98.13 o -5 10 2 23.53 11.69 115.64 o -4 10 2 11.49 -70.93 97.46 o -3 10 2 0.04 3.40 60.11 o -2 10 2 330.56 829.24 116.53 o -1 10 2 910.82 939.87 92.90 o 0 10 2 4.10 -8.98 48.49 o 1 10 2 130.51 180.24 52.27 o 2 10 2 564.32 543.78 84.07 o 3 10 2 27.34 -58.82 58.82 o 4 10 2 104.84 69.41 81.31 o 5 10 2 127.83 213.91 161.53 o -5 11 2 1.71 51.64 113.93 o -4 11 2 63.31 63.01 78.15 o -3 11 2 12.27 51.12 63.59 o -2 11 2 533.19 570.03 89.47 o -1 11 2 3118.36 3873.22 272.15 o 0 11 2 152.44 62.70 50.62 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