# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cm0546 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 192.18 _exptl_crystal_F_000 550.00 _reflns_d_resolution_high 0.7925 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.1238 _cell_length_b 10.6609 _cell_length_c 14.9894 _cell_angle_alpha 92.919 _cell_angle_beta 91.266 _cell_angle_gamma 97.159 _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 2454.35 2174.40 29.25 o 2 0 0 4908.70 4954.10 88.70 o 2 0 0 2454.35 2561.47 29.86 o 3 0 0 1213.50 1583.43 20.60 o 3 0 0 1213.50 1359.88 29.51 o 4 0 0 83.69 79.71 15.10 o 4 0 0 83.69 88.48 14.45 o 5 0 0 1145.80 1335.48 37.11 o 5 0 0 1145.80 1126.95 32.26 o 6 0 0 1044.67 1016.50 49.20 o 6 0 0 1118.42 1423.53 185.79 o 6 0 0 1044.67 1250.53 57.01 o 7 0 0 22.87 43.78 60.55 o 8 0 0 69.33 30.12 95.21 o -8 1 0 7.76 -31.34 109.48 o -7 1 0 337.51 303.34 40.25 o -7 1 0 337.51 357.78 43.96 o -6 1 0 225.39 246.07 29.60 o -6 1 0 225.39 251.66 32.70 o -5 1 0 175.10 147.55 19.82 o -5 1 0 175.10 181.07 21.13 o -4 1 0 111.20 106.73 48.89 o -4 1 0 55.60 63.43 31.43 o -4 1 0 55.60 55.92 14.23 o -3 1 0 299.67 345.95 28.29 o -3 1 0 299.67 284.36 28.16 o -3 1 0 599.33 548.15 36.45 o -2 1 0 300.08 293.57 23.75 o -2 1 0 150.04 105.25 23.49 o -2 1 0 150.04 145.76 25.36 o 1 1 0 679.67 474.99 10.30 o 1 1 0 679.67 595.51 11.39 o 1 1 0 1359.34 1713.16 63.03 o 2 1 0 1826.44 1593.64 19.86 o 2 1 0 1826.44 1982.76 22.44 o 3 1 0 1.89 4.80 10.00 o 3 1 0 1.89 -5.02 9.60 o 4 1 0 228.13 228.04 17.24 o 4 1 0 228.13 278.72 19.47 o 5 1 0 1126.09 1255.94 59.63 o 5 1 0 871.84 869.61 63.65 o 5 1 0 871.84 993.41 70.50 o 6 1 0 473.13 444.39 51.21 o 7 1 0 42.70 0.44 67.44 o 8 1 0 55.85 73.25 107.56 o -8 2 0 19.40 53.08 64.39 o -8 2 0 19.40 37.15 66.13 o -7 2 0 35.71 25.62 36.71 o -7 2 0 35.71 44.05 34.57 o -6 2 0 292.91 314.74 29.95 o -6 2 0 292.91 312.60 31.56 o -5 2 0 246.07 297.93 88.00 o -5 2 0 123.03 168.85 25.23 o -5 2 0 123.03 123.45 22.52 o -4 2 0 6.63 39.72 37.59 o -4 2 0 3.31 22.74 15.32 o -4 2 0 3.31 15.19 16.46 o -3 2 0 1621.98 1705.04 26.41 o -2 2 0 19.72 50.86 14.84 o -2 2 0 9.86 11.52 20.78 o -2 2 0 9.86 6.94 20.30 o -1 2 0 622.04 811.47 14.89 o -1 2 0 622.04 631.35 13.88 o -1 2 0 1244.08 1681.34 50.94 o 0 2 0 96.54 82.81 8.38 o 0 2 0 96.54 104.29 8.64 o 1 2 0 4.34 -0.83 8.73 o 1 2 0 4.34 4.54 7.46 o 2 2 0 946.12 1182.34 19.08 o 2 2 0 946.12 948.23 17.02 o 3 2 0 848.64 705.21 21.13 o 3 2 0 848.64 895.72 26.19 o 3 2 0 1466.51 1738.18 114.59 o 4 2 0 351.90 485.60 27.33 o 4 2 0 351.90 500.61 35.93 o 4 2 0 1758.42 1482.20 44.05 o 5 2 0 1520.82 1441.42 50.72 o 6 2 0 359.81 351.54 48.72 o 7 2 0 250.63 185.44 95.08 o 8 2 0 76.77 58.80 79.40 o 8 2 0 76.77 77.62 83.99 o -8 3 0 52.52 52.21 68.97 o -8 3 0 52.52 23.09 64.61 o -7 3 0 200.56 131.79 207.48 o -7 3 0 100.28 88.48 39.86 o -7 3 0 100.28 126.86 43.39 o -6 3 0 435.99 430.33 59.15 o -6 3 0 435.99 372.80 56.01 o -6 3 0 871.97 777.37 68.06 o -5 3 0 3889.40 4346.58 68.62 o -5 3 0 1944.70 2699.98 91.93 o -5 3 0 1944.70 3163.27 98.44 o -4 3 0 3060.24 2808.07 43.04 o -3 3 0 9.51 16.33 21.43 o -3 3 0 4.75 -26.58 26.58 o -3 3 0 4.75 -17.20 26.37 o -2 3 0 145.86 161.30 12.88 o -2 3 0 145.86 131.83 12.66 o -2 3 0 291.72 293.92 31.08 o -1 3 0 1810.33 1470.63 23.31 o -1 3 0 1810.33 1844.17 25.14 o 0 3 0 5.09 19.12 10.96 o 0 3 0 5.09 19.12 10.61 o 1 3 0 1302.35 1408.20 25.71 o 1 3 0 1302.35 1222.50 24.97 o 2 3 0 1985.64 2262.19 33.31 o 2 3 0 1985.64 1806.10 28.99 o 3 3 0 478.59 406.10 45.97 o 3 3 0 56.73 79.97 18.33 o 3 3 0 56.73 85.34 14.97 o 4 3 0 528.49 390.43 29.86 o 5 3 0 555.57 549.11 36.76 o 6 3 0 239.67 314.00 85.17 o 6 3 0 239.08 356.34 78.79 o 7 3 0 553.46 476.95 87.39 o 7 3 0 553.46 488.22 92.15 o 8 3 0 12.11 23.35 86.21 o 8 3 0 12.11 38.85 83.12 o -8 4 0 64.69 44.22 71.77 o -8 4 0 64.69 84.25 72.86 o -7 4 0 1.06 8.47 59.72 o -7 4 0 2.12 21.43 174.44 o -7 4 0 1.06 -8.51 57.80 o -6 4 0 769.87 875.99 55.66 o -5 4 0 2217.35 2077.27 47.49 o -4 4 0 0.05 13.88 36.93 o -4 4 0 0.10 -6.98 28.11 o -4 4 0 0.05 17.68 36.71 o -3 4 0 1476.77 1526.11 40.95 o -3 4 0 2953.54 3118.40 87.13 o -3 4 0 1476.77 1815.27 42.91 o -2 4 0 12.03 9.43 12.40 o -2 4 0 12.03 -1.70 12.40 o -2 4 0 24.07 -27.41 74.73 o -1 4 0 375.43 353.41 17.07 o -1 4 0 375.43 428.28 19.86 o 0 4 0 3673.29 3148.48 39.16 o 0 4 0 3673.29 3912.01 42.69 o 1 4 0 386.94 524.27 22.26 o 1 4 0 386.94 441.51 19.43 o 2 4 0 122.03 192.77 22.66 o 2 4 0 122.03 230.62 23.01 o 2 4 0 930.96 864.55 73.64 o 3 4 0 243.77 213.03 28.64 o 4 4 0 46.24 66.48 34.35 o 5 4 0 353.41 346.56 57.71 o 5 4 0 339.72 394.75 57.88 o 5 4 0 339.72 288.81 51.42 o 6 4 0 349.25 356.78 48.15 o 6 4 0 349.25 281.26 59.59 o 7 4 0 230.26 227.91 76.31 o 7 4 0 230.26 230.49 81.98 o 8 4 0 63.12 103.11 97.96 o 8 4 0 63.12 109.18 91.58 o -8 5 0 2.68 14.45 107.26 o -7 5 0 203.22 243.93 80.32 o -6 5 0 9.97 -14.54 43.87 o -5 5 0 424.39 514.41 70.76 o -5 5 0 848.77 819.24 60.90 o -5 5 0 424.39 418.02 67.88 o -4 5 0 397.16 375.85 31.78 o -4 5 0 397.16 443.69 32.57 o -4 5 0 794.33 723.37 75.30 o -3 5 0 1754.88 1956.62 37.45 o -3 5 0 1754.88 1608.13 36.23 o -3 5 0 3509.75 3422.66 162.96 o -2 5 0 642.24 563.95 24.05 o -2 5 0 642.24 646.63 25.14 o -1 5 0 641.82 787.20 27.33 o -1 5 0 641.82 624.54 25.45 o 0 5 0 179.84 246.25 20.08 o 0 5 0 179.84 205.65 19.47 o 1 5 0 1552.81 1504.50 64.87 o 1 5 0 0.65 366.12 37.63 o 2 5 0 37.12 7.73 23.62 o 3 5 0 435.86 416.67 48.06 o 3 5 0 355.27 406.85 40.95 o 3 5 0 355.27 498.91 45.44 o 4 5 0 123.82 137.20 33.09 o 4 5 0 123.82 127.47 31.65 o 4 5 0 289.55 275.36 98.44 o 5 5 0 2.58 19.21 37.93 o 5 5 0 2.58 10.56 48.02 o 5 5 0 185.97 348.22 197.79 o 6 5 0 163.07 269.25 56.88 o 6 5 0 163.07 261.18 66.70 o 7 5 0 287.23 316.31 99.75 o -8 6 0 0.26 5.72 94.73 o -7 6 0 65.88 109.92 86.61 o -6 6 0 193.78 195.39 73.08 o -6 6 0 193.78 252.45 75.13 o -6 6 0 387.56 356.65 181.73 o -5 6 0 12.40 22.13 27.72 o -5 6 0 12.40 19.69 29.64 o -5 6 0 24.80 97.13 81.06 o -4 6 0 1825.51 1884.28 49.24 o -4 6 0 1825.51 2333.91 56.75 o -3 6 0 1043.86 1015.59 35.58 o -3 6 0 1043.86 1196.75 35.66 o -2 6 0 4.17 15.23 18.90 o -2 6 0 4.17 13.18 18.64 o -1 6 0 580.27 634.98 30.78 o -1 6 0 580.27 733.11 32.30 o 0 6 0 1245.98 1229.66 42.61 o 1 6 0 711.03 682.65 39.90 o 2 6 0 2625.36 2985.26 83.16 o 2 6 0 1818.71 2428.90 102.85 o 2 6 0 1818.71 2014.15 94.64 o 3 6 0 208.14 188.84 30.03 o 3 6 0 208.14 178.67 29.16 o 4 6 0 1.18 9.17 35.27 o 4 6 0 1.18 -14.27 34.22 o 5 6 0 454.72 485.47 55.40 o 5 6 0 454.72 469.40 71.55 o 6 6 0 118.52 216.26 86.61 o 6 6 0 118.52 138.47 71.85 o -8 7 0 217.62 225.25 125.46 o -7 7 0 37.21 98.70 116.82 o -6 7 0 10.68 64.21 70.63 o -6 7 0 21.35 34.66 196.09 o -6 7 0 10.68 66.70 77.62 o -5 7 0 358.25 499.87 56.40 o -5 7 0 358.25 386.55 48.76 o -4 7 0 383.61 496.20 37.24 o -4 7 0 383.61 381.88 35.58 o -3 7 0 3.09 8.56 24.40 o -3 7 0 3.09 47.58 25.84 o -3 7 0 450.52 369.83 128.91 o -2 7 0 98.65 93.11 42.82 o -2 7 0 101.89 149.29 48.15 o -2 7 0 98.65 85.17 40.77 o -1 7 0 10.51 19.08 34.84 o 0 7 0 1159.87 1371.05 57.71 o 1 7 0 2969.51 3375.69 109.74 o 1 7 0 1966.47 1861.45 77.00 o 1 7 0 1966.47 2368.05 104.42 o 2 7 0 214.43 192.90 29.51 o 2 7 0 214.43 262.35 33.05 o 3 7 0 8.76 -4.45 36.06 o 3 7 0 8.76 8.21 37.93 o 4 7 0 322.67 279.20 47.76 o 4 7 0 322.67 370.35 49.85 o 5 7 0 34.34 75.13 58.45 o 5 7 0 34.34 48.06 58.71 o 6 7 0 215.00 226.78 127.64 o -7 8 0 188.08 177.10 96.87 o -7 8 0 188.08 234.11 101.76 o -7 8 0 376.16 314.69 270.43 o -6 8 0 181.46 169.64 57.84 o -6 8 0 181.46 192.90 56.18 o -5 8 0 209.53 206.22 199.06 o -5 8 0 51.71 71.46 58.89 o -5 8 0 51.71 103.11 62.77 o -4 8 0 41.90 85.39 58.32 o -4 8 0 488.53 386.55 108.17 o -4 8 0 41.90 79.49 61.64 o -3 8 0 528.28 518.38 61.33 o -2 8 0 375.57 374.98 37.54 o -1 8 0 351.38 431.60 55.70 o 0 8 0 307.37 312.69 68.06 o 0 8 0 307.37 357.91 65.48 o 0 8 0 472.28 526.41 103.20 o 1 8 0 218.27 325.87 46.97 o 1 8 0 218.27 357.21 42.04 o 2 8 0 416.57 409.25 42.56 o 2 8 0 416.57 497.82 47.15 o 3 8 0 9.24 9.91 47.19 o 3 8 0 9.24 43.65 46.23 o 4 8 0 304.65 379.34 85.52 o 4 8 0 304.65 289.99 59.41 o 4 8 0 448.44 530.43 145.50 o 5 8 0 71.02 100.27 106.64 o 6 8 0 262.95 229.70 125.59 o -7 9 0 46.10 86.56 100.40 o -7 9 0 46.10 15.80 93.24 o -6 9 0 89.06 112.32 145.41 o -6 9 0 5.30 21.43 97.39 o -6 9 0 5.30 16.50 100.58 o -5 9 0 16.97 84.73 99.01 o -5 9 0 16.97 -3.80 96.52 o -5 9 0 123.46 133.80 119.70 o -4 9 0 10.83 -11.00 108.04 o -4 9 0 12.60 55.22 71.37 o -3 9 0 474.83 522.61 63.52 o -2 9 0 859.68 981.28 74.69 o -1 9 0 11.26 -24.36 47.80 o -1 9 0 11.26 -11.92 46.84 o -1 9 0 12.75 -16.02 94.33 o 0 9 0 20.88 62.21 44.57 o 0 9 0 20.88 52.30 44.96 o 1 9 0 337.16 394.58 47.71 o 1 9 0 337.16 421.64 56.36 o 2 9 0 7.40 24.49 50.38 o 2 9 0 7.40 -3.62 48.45 o 3 9 0 576.27 659.60 100.58 o 3 9 0 415.07 400.47 130.22 o 4 9 0 147.27 204.99 93.64 o 5 9 0 38.94 93.29 114.94 o -6 10 0 20.95 -2.27 112.45 o -5 10 0 53.32 60.46 96.87 o -4 10 0 766.36 821.59 93.24 o -3 10 0 486.85 658.64 88.96 o -2 10 0 37.24 42.61 116.47 o -2 10 0 23.48 3.06 76.35 o -2 10 0 23.48 10.52 77.00 o -1 10 0 55.99 64.69 63.65 o -1 10 0 55.99 26.93 62.12 o -1 10 0 136.36 128.17 169.33 o 0 10 0 78.55 109.53 48.63 o 0 10 0 78.55 112.36 48.24 o 1 10 0 18.66 18.07 52.08 o 1 10 0 18.66 4.32 53.47 o 2 10 0 665.96 707.09 100.93 o 3 10 0 340.61 357.21 94.25 o 4 10 0 159.57 178.37 100.97 o 5 10 0 50.44 -111.58 198.53 o -6 11 0 68.53 117.73 246.95 o -5 11 0 226.27 221.76 107.74 o -4 11 0 596.94 459.67 120.44 o -3 11 0 1.71 69.36 99.18 o -3 11 0 167.26 87.92 150.12 o -3 11 0 1.71 46.88 97.17 o -2 11 0 11.70 -0.09 71.59 o -2 11 0 74.71 -112.58 204.03 o -2 11 0 11.70 42.74 71.90 o -1 11 0 0.35 10.83 64.91 o -1 11 0 0.35 21.96 63.69 o 0 11 0 117.39 79.06 72.46 o 0 11 0 117.39 92.46 95.73 o 0 11 0 229.75 300.46 247.21 o 1 11 0 285.41 291.12 123.06 o 2 11 0 661.44 576.87 122.84 o 3 11 0 150.90 95.95 93.50 o 4 11 0 41.61 85.04 223.50 o -4 12 0 6.37 -46.23 140.08 o -4 12 0 6.37 50.99 159.55 o -4 12 0 281.32 114.15 270.74 o -3 12 0 1.84 0.79 106.78 o -3 12 0 1.84 -18.86 86.48 o -3 12 0 94.17 63.34 265.63 o -2 12 0 154.68 102.02 79.06 o -2 12 0 154.68 181.51 79.97 o -1 12 0 124.15 101.45 163.13 o -1 12 0 124.63 234.20 190.20 o -1 12 0 124.15 121.53 117.95 o 0 12 0 3.13 33.09 176.10 o 1 12 0 205.79 121.79 122.01 o 2 12 0 248.70 212.11 156.06 o -3 13 0 266.21 280.73 140.52 o -3 13 0 266.21 136.11 213.25 o -2 13 0 224.82 227.69 215.08 o -2 13 0 237.42 256.51 349.62 o -2 13 0 224.82 228.92 205.56 o -1 13 0 135.86 62.95 192.64 o 0 13 0 58.04 -30.25 264.45 o 0 -13 1 155.46 42.26 163.70 o 1 -13 1 237.57 119.13 201.28 o 2 -13 1 161.85 104.16 211.76 o 2 -13 1 161.85 51.12 207.26 o 2 -13 1 323.70 384.98 350.18 o 3 -13 1 207.91 228.96 138.69 o 3 -13 1 207.91 238.61 222.24 o -2 -12 1 303.80 417.63 153.70 o -1 -12 1 172.37 91.32 114.63 o 0 -12 1 3.59 -77.62 130.35 o 1 -12 1 212.41 130.92 195.39 o 1 -12 1 106.20 96.82 162.43 o 1 -12 1 106.20 15.54 156.54 o 2 -12 1 281.56 206.74 82.85 o 2 -12 1 281.56 272.48 84.64 o 3 -12 1 92.33 67.31 88.00 o 3 -12 1 92.33 104.77 91.54 o 3 -12 1 94.17 92.81 264.28 o 4 -12 1 274.95 280.65 157.54 o 4 -12 1 281.32 237.43 276.89 o 4 -12 1 274.95 219.84 155.88 o 5 -12 1 18.09 -41.95 284.75 o -4 -11 1 16.26 -16.89 231.45 o -3 -11 1 355.93 429.63 100.10 o -2 -11 1 531.23 444.61 98.57 o -1 -11 1 204.88 123.23 121.27 o 0 -11 1 2.51 -27.15 70.54 o 0 -11 1 2.51 28.42 86.43 o 0 -11 1 5.03 85.47 245.02 o 1 -11 1 35.73 40.07 64.65 o 1 -11 1 35.73 20.12 61.11 o 2 -11 1 63.01 43.17 72.90 o 2 -11 1 63.01 65.35 75.78 o 2 -11 1 74.71 26.02 206.65 o 3 -11 1 165.55 212.55 99.18 o 3 -11 1 167.26 129.13 148.25 o 3 -11 1 165.55 160.34 97.87 o 4 -11 1 596.94 466.87 120.48 o 5 -11 1 226.27 157.33 114.11 o 6 -11 1 68.53 117.12 277.68 o -5 -10 1 84.90 1.22 192.82 o -4 -10 1 98.80 103.15 95.60 o -3 -10 1 200.13 169.81 87.00 o -2 -10 1 161.92 204.12 93.98 o -1 -10 1 46.55 79.49 56.71 o -1 -10 1 46.55 45.36 56.18 o 0 -10 1 42.90 54.44 47.32 o 0 -10 1 42.90 21.30 46.14 o 1 -10 1 80.38 117.95 65.30 o 1 -10 1 80.38 60.77 63.34 o 1 -10 1 136.36 180.59 160.73 o 2 -10 1 13.76 15.02 76.00 o 2 -10 1 37.24 -2.31 115.03 o 2 -10 1 13.76 2.23 75.74 o 3 -10 1 486.85 529.21 86.21 o 4 -10 1 766.36 790.69 92.98 o 5 -10 1 53.32 41.30 95.34 o 6 -10 1 20.95 43.61 116.86 o -5 -9 1 97.96 9.73 108.48 o -4 -9 1 143.66 77.66 97.74 o -3 -9 1 34.92 52.99 104.03 o -3 -9 1 17.46 -4.45 120.40 o -3 -9 1 17.46 2.79 109.35 o -2 -9 1 186.62 178.63 53.91 o -2 -9 1 186.62 233.59 56.27 o -1 -9 1 779.05 778.81 55.83 o -1 -9 1 779.05 856.25 56.97 o 0 -9 1 178.19 150.91 45.79 o 0 -9 1 178.19 156.02 47.41 o 1 -9 1 1.49 8.47 46.32 o 1 -9 1 1.49 12.44 47.06 o 1 -9 1 12.75 72.25 95.12 o 2 -9 1 859.68 796.01 70.67 o 3 -9 1 474.83 442.86 65.30 o 4 -9 1 12.60 -0.13 76.65 o 5 -9 1 106.49 138.42 101.32 o 5 -9 1 123.46 118.69 124.15 o 5 -9 1 106.49 154.88 103.81 o 6 -9 1 83.76 134.23 108.13 o 6 -9 1 83.76 20.43 98.18 o 6 -9 1 89.06 75.26 154.92 o 7 -9 1 3.04 2.44 100.53 o 7 -9 1 3.04 -21.39 89.97 o -6 -8 1 145.90 115.42 119.70 o -5 -8 1 5.47 32.43 104.07 o -4 -8 1 19.92 6.46 60.85 o -4 -8 1 39.85 121.84 187.10 o -4 -8 1 19.92 37.80 61.64 o -3 -8 1 1.32 15.41 45.01 o -3 -8 1 1.32 7.29 46.18 o -2 -8 1 1415.72 1514.32 59.80 o -2 -8 1 1415.72 1808.72 62.60 o -1 -8 1 1100.18 950.11 59.02 o -1 -8 1 1100.18 1151.52 55.88 o 0 -8 1 164.91 124.76 57.93 o 0 -8 1 164.91 142.31 61.51 o 0 -8 1 472.28 334.51 87.61 o 1 -8 1 351.38 398.16 48.02 o 2 -8 1 375.57 289.11 35.88 o 3 -8 1 528.28 538.81 62.07 o 4 -8 1 446.64 451.29 71.29 o 4 -8 1 446.64 561.42 78.75 o 4 -8 1 488.53 422.34 108.61 o 5 -8 1 157.82 137.07 57.97 o 5 -8 1 157.82 244.81 66.18 o 5 -8 1 209.53 264.49 190.76 o 6 -8 1 48.90 77.53 79.32 o 6 -8 1 48.90 40.25 59.11 o 7 -8 1 61.44 80.80 84.82 o 7 -8 1 145.66 1.57 297.58 o 7 -8 1 61.44 111.80 97.48 o -6 -7 1 11.85 7.46 125.46 o -5 -7 1 2.50 -0.09 57.53 o -5 -7 1 2.50 9.95 56.09 o -4 -7 1 11.28 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