# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 60427Cm in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 216.78 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 16.6618 _cell_length_b 5.5801 _cell_length_c 16.2951 _cell_angle_alpha 90.000 _cell_angle_beta 103.958 _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 0 -6 0 699.63 550.61 63.25 o 2 -6 0 102.01 44.97 25.38 o 4 -6 0 3.55 2.80 15.86 o 6 -6 0 335.82 303.57 57.28 o 8 -6 0 2.93 0.19 17.91 o 3 -5 0 2274.69 1672.17 99.64 o 5 -5 0 34.82 36.57 14.77 o 7 -5 0 17.37 22.00 13.57 o 9 -5 0 600.17 602.20 84.71 o 11 -5 0 11.59 29.07 16.84 o 13 -5 0 4.93 16.42 18.96 o 4 -4 0 605.20 447.06 46.83 o 6 -4 0 976.00 972.90 158.78 o 8 -4 0 239.44 237.42 46.27 o 10 -4 0 277.94 282.59 43.10 o 12 -4 0 141.04 145.55 28.16 o 14 -4 0 135.08 160.21 31.27 o 16 -4 0 68.00 99.82 45.34 o 5 -3 0 2045.92 1798.34 335.01 o 7 -3 0 2502.29 2464.75 287.48 o 9 -3 0 662.32 625.78 78.72 o 11 -3 0 480.89 475.96 36.74 o 13 -3 0 1472.12 1474.74 66.06 o 15 -3 0 126.84 99.45 36.76 o 17 -3 0 325.13 325.03 64.00 o 4 -2 0 5241.15 4865.85 679.91 o 6 -2 0 2867.51 3050.31 575.80 o 8 -2 0 572.56 588.38 77.11 o 10 -2 0 1054.80 1113.02 130.80 o 12 -2 0 72.55 72.43 14.03 o 14 -2 0 908.59 768.35 72.02 o 16 -2 0 2209.76 2050.19 121.28 o 18 -2 0 39.08 42.17 34.14 o 3 -1 0 21541.44 22847.65 3268.02 o 5 -1 0 314.30 294.90 43.39 o 7 -1 0 3073.23 3192.18 325.81 o 9 -1 0 1868.46 1845.79 135.70 o 11 -1 0 384.96 424.73 26.18 o 13 -1 0 646.24 562.48 84.24 o 15 -1 0 916.97 876.57 76.69 o 17 -1 0 352.29 315.51 57.65 o 19 -1 0 99.88 69.78 35.82 o 2 0 0 558.94 642.47 53.64 o 4 0 0 3073.41 3564.63 191.47 o 6 0 0 3792.85 4221.25 221.26 o 8 0 0 833.64 829.20 55.45 o 10 0 0 150.15 115.95 12.38 o 12 0 0 2033.07 2092.12 98.14 o 14 0 0 280.09 253.37 29.13 o 16 0 0 23.87 35.01 17.16 o 18 0 0 97.91 112.88 39.74 o 1 1 0 2564.34 2697.85 70.53 o 3 1 0 20483.37 23515.78 1006.31 o 5 1 0 504.16 509.29 28.04 o 7 1 0 3274.86 3536.30 187.56 o 9 1 0 2034.86 2128.65 59.39 o 11 1 0 358.52 356.49 26.91 o 13 1 0 662.57 631.34 37.77 o 15 1 0 983.91 942.81 68.85 o 17 1 0 448.19 377.83 56.35 o 0 2 0 13540.78 14885.69 172.03 o 2 2 0 642.05 623.58 20.92 o 4 2 0 5170.78 5118.60 142.64 o 6 2 0 2888.89 2876.24 104.11 o 8 2 0 580.57 562.89 20.83 o 10 2 0 1144.30 1294.98 47.11 o 12 2 0 65.76 50.19 21.46 o 14 2 0 1015.33 955.12 75.38 o 16 2 0 2187.36 2323.72 123.89 o 18 2 0 24.39 25.56 27.05 o 1 3 0 1473.66 1466.63 97.21 o 3 3 0 675.79 626.58 26.42 o 5 3 0 2085.66 2041.02 57.05 o 7 3 0 2434.51 2493.60 67.36 o 9 3 0 683.61 658.27 57.65 o 11 3 0 487.27 522.06 54.67 o 13 3 0 1373.66 1544.92 99.08 o 15 3 0 119.24 119.60 39.18 o 17 3 0 328.61 361.41 65.68 o 0 4 0 3256.99 3090.02 114.94 o 2 4 0 1088.01 1013.95 47.51 o 4 4 0 568.06 531.39 47.77 o 6 4 0 1100.36 1129.08 50.66 o 8 4 0 183.16 206.18 43.85 o 10 4 0 241.01 276.52 50.56 o 12 4 0 121.46 147.40 40.49 o 14 4 0 108.31 126.69 40.49 o 16 4 0 45.12 91.43 42.17 o 1 5 0 207.63 250.95 32.77 o 3 5 0 2238.50 2599.30 117.92 o 5 5 0 68.59 80.98 30.04 o 11 5 0 3.31 15.86 24.82 o 13 5 0 10.72 8.77 25.94 o 2 6 0 91.53 110.64 38.25 o 4 6 0 4.00 12.87 23.32 o -8 -6 1 76.08 73.51 34.33 o -6 -6 1 194.34 187.33 46.46 o -4 -6 1 171.42 147.77 41.42 o -2 -6 1 43.61 69.78 27.80 o 0 -6 1 378.74 287.71 52.06 o 2 -6 1 71.74 62.69 19.59 o 4 -6 1 84.55 80.40 20.88 o 6 -6 1 90.75 61.01 29.29 o 8 -6 1 95.45 89.37 33.77 o -13 -5 1 42.18 76.37 25.18 o -11 -5 1 126.02 161.55 31.00 o -9 -5 1 302.00 315.81 62.97 o -7 -5 1 231.51 212.97 32.10 o -5 -5 1 562.84 544.87 39.44 o -3 -5 1 1931.80 1549.39 96.09 o -1 -5 1 491.35 326.34 48.33 o 5 -5 1 14.15 0.37 13.43 o 7 -5 1 47.99 52.71 17.94 o 9 -5 1 185.05 188.78 31.81 o 11 -5 1 76.49 109.71 26.80 o 13 -5 1 15.77 27.75 18.70 o -16 -4 1 61.97 102.26 26.17 o -14 -4 1 77.92 117.41 27.22 o -12 -4 1 302.21 306.36 39.35 o -10 -4 1 1307.27 1133.76 58.69 o -8 -4 1 682.74 648.98 58.49 o -6 -4 1 1011.15 891.14 141.15 o -4 -4 1 623.53 508.96 68.38 o -2 -4 1 2200.72 1535.77 82.47 o 6 -4 1 1317.07 1142.23 262.06 o 8 -4 1 1442.44 1653.74 364.59 o 10 -4 1 23.16 33.52 14.95 o 12 -4 1 397.99 440.56 44.40 o 14 -4 1 221.78 266.58 38.66 o -17 -3 1 278.23 264.20 60.27 o -15 -3 1 226.93 271.26 36.01 o -13 -3 1 701.10 712.66 72.30 o -11 -3 1 385.44 339.24 34.56 o -9 -3 1 491.76 453.49 38.25 o -7 -3 1 1188.18 1158.06 158.04 o -5 -3 1 942.75 725.33 105.14 o -3 -3 1 232.26 140.68 25.75 o 5 -3 1 2009.46 2070.15 78.18 o 7 -3 1 185.25 220.14 65.12 o 9 -3 1 423.48 374.66 56.03 o 11 -3 1 3176.37 2937.22 87.82 o 13 -3 1 923.03 899.37 52.24 o 15 -3 1 60.36 64.93 34.33 o 17 -3 1 59.75 52.80 33.40 o -18 -2 1 820.30 881.42 86.95 o -16 -2 1 487.75 479.33 69.22 o -14 -2 1 353.27 324.97 46.27 o -12 -2 1 1955.54 1964.93 280.25 o -10 -2 1 3335.15 3595.28 291.18 o -8 -2 1 1390.96 1540.47 185.33 o -6 -2 1 406.43 431.61 69.54 o -4 -2 1 1637.86 1497.16 75.66 o -2 -2 1 108.60 86.02 16.98 o 4 -2 1 1795.89 1805.76 60.83 o 6 -2 1 3104.46 3381.64 634.48 o 8 -2 1 7693.62 8662.29 1590.63 o 10 -2 1 2188.36 2108.08 264.85 o 12 -2 1 669.62 617.36 56.63 o 14 -2 1 972.93 887.21 77.43 o 16 -2 1 117.91 133.97 42.54 o 18 -2 1 244.30 231.74 56.72 o -19 -1 1 68.08 73.51 37.13 o -17 -1 1 258.84 284.91 54.48 o -15 -1 1 231.49 289.39 51.68 o -13 -1 1 1185.77 1314.58 51.43 o -11 -1 1 230.80 287.99 19.42 o -9 -1 1 1994.04 2195.54 140.42 o -7 -1 1 2948.38 3181.87 269.16 o -5 -1 1 27592.88 32447.62 3276.71 o -3 -1 1 20610.38 22702.33 2320.64 o -1 -1 1 14579.08 12113.86 729.64 o 3 -1 1 23624.51 28050.88 198.90 o 5 -1 1 1225.63 1289.30 271.76 o 7 -1 1 1952.33 2082.37 201.49 o 9 -1 1 3090.36 3037.29 157.85 o 11 -1 1 4828.72 5147.80 172.80 o 13 -1 1 252.21 275.73 43.19 o 15 -1 1 1329.47 1292.45 103.74 o 17 -1 1 25.72 58.03 32.28 o -20 0 1 13.97 39.74 28.36 o -18 0 1 73.12 89.19 35.82 o -16 0 1 1210.84 1036.10 79.48 o -14 0 1 71.52 121.45 22.09 o -12 0 1 11.88 25.33 8.85 o -10 0 1 121.23 129.94 16.83 o -8 0 1 7570.81 9145.35 397.84 o -6 0 1 12857.50 15552.46 876.15 o -4 0 1 2115.74 2591.41 153.94 o -2 0 1 3534.03 4351.97 171.66 o 2 0 1 7916.77 9412.24 93.11 o 4 0 1 3459.42 3588.35 40.17 o 6 0 1 10305.10 11277.70 550.83 o 8 0 1 1280.84 1685.90 73.20 o 10 0 1 150.62 198.94 15.16 o 12 0 1 266.59 278.32 27.96 o 14 0 1 56.26 105.04 21.56 o 16 0 1 122.56 140.50 27.55 o 18 0 1 657.95 669.84 71.09 o -17 1 1 234.16 281.18 49.63 o -15 1 1 328.90 410.20 34.16 o -13 1 1 1323.70 1244.97 71.00 o -11 1 1 179.65 231.11 16.57 o -9 1 1 2001.93 2044.27 40.05 o -7 1 1 3143.17 3462.75 114.20 o -5 1 1 26089.08 31138.32 900.20 o -3 1 1 20129.06 23527.52 1991.32 o -1 1 1 14723.23 16523.52 137.70 o 1 1 1 10349.11 10218.89 61.98 o 3 1 1 22628.50 24541.05 407.12 o 5 1 1 1466.99 1570.58 57.09 o 7 1 1 1560.42 1935.99 54.80 o 9 1 1 3385.56 3740.36 210.72 o 11 1 1 5269.52 5351.77 97.47 o 13 1 1 292.82 280.35 28.99 o 15 1 1 1229.75 1278.10 86.76 o 17 1 1 43.76 52.43 28.92 o 19 1 1 309.89 320.18 61.20 o -18 2 1 866.56 876.01 82.47 o -16 2 1 443.23 438.47 60.83 o -14 2 1 323.25 296.86 48.33 o -12 2 1 2131.65 2108.96 100.76 o -10 2 1 3492.23 3893.56 126.72 o -8 2 1 1140.70 1301.30 52.13 o -6 2 1 311.67 315.60 20.58 o -4 2 1 1335.47 1423.75 39.56 o -2 2 1 107.03 155.24 20.71 o 0 2 1 1956.94 1859.90 62.97 o 2 2 1 1700.36 1600.29 40.29 o 4 2 1 1591.38 1437.19 35.29 o 6 2 1 2921.53 3414.30 141.17 o 8 2 1 8064.11 9092.85 249.90 o 10 2 1 2109.32 1737.66 88.25 o 12 2 1 695.96 583.08 56.35 o 14 2 1 1105.57 1187.42 85.08 o 16 2 1 93.65 105.79 36.38 o 18 2 1 201.23 198.34 51.87 o -17 3 1 284.05 272.41 59.33 o -15 3 1 217.07 288.83 54.11 o -13 3 1 621.01 542.59 58.59 o -11 3 1 410.12 378.58 52.24 o -9 3 1 467.19 474.74 32.47 o -7 3 1 1279.46 1222.18 46.35 o -5 3 1 1066.07 1025.25 41.46 o -3 3 1 316.65 310.85 32.47 o -1 3 1 697.02 605.03 33.31 o 1 3 1 643.44 643.93 31.98 o 3 3 1 1419.04 1398.06 54.23 o 5 3 1 1978.91 2121.32 134.62 o 7 3 1 237.72 248.35 22.43 o 9 3 1 412.97 372.24 44.59 o 11 3 1 2945.43 3143.57 133.41 o 13 3 1 927.09 880.49 77.06 o 15 3 1 82.42 138.07 41.24 o 17 3 1 62.43 104.11 42.54 o -16 4 1 53.20 95.34 41.24 o -14 4 1 86.30 123.33 40.86 o -12 4 1 280.85 281.18 53.36 o -10 4 1 1180.64 1209.07 87.32 o -8 4 1 804.36 821.67 76.41 o -6 4 1 1135.35 1135.36 68.66 o -4 4 1 718.25 745.40 56.54 o -2 4 1 2395.62 2552.10 103.74 o 0 4 1 540.53 500.01 33.90 o 2 4 1 1699.06 1715.50 60.57 o 4 4 1 2522.75 2489.88 60.20 o 6 4 1 1280.70 1255.23 63.63 o 8 4 1 1255.65 1262.06 86.76 o 10 4 1 25.99 23.70 25.38 o 12 4 1 392.36 406.01 63.25 o 14 4 1 173.83 257.30 57.47 o -13 5 1 25.91 38.06 31.91 o -7 5 1 197.87 207.29 41.42 o -5 5 1 483.34 520.94 55.60 o -3 5 1 2008.42 2134.90 108.59 o -1 5 1 474.55 445.56 52.99 o 1 5 1 702.85 739.24 47.38 o 3 5 1 182.64 228.05 32.05 o 5 5 1 24.06 6.72 17.91 o 9 5 1 182.66 196.47 49.26 o 11 5 1 81.40 94.04 38.44 o 13 5 1 19.75 6.90 23.51 o -4 6 1 154.51 186.58 46.27 o -2 6 1 20.97 76.31 34.89 o 0 6 1 357.43 416.27 64.93 o -10 -6 2 107.91 150.01 47.39 o -8 -6 2 95.02 127.62 42.73 o -6 -6 2 89.30 80.79 29.48 o -4 -6 2 437.56 369.81 60.45 o -2 -6 2 104.27 115.68 38.06 o 0 -6 2 163.08 102.81 33.77 o 2 -6 2 107.84 94.23 32.84 o 4 -6 2 33.91 38.44 23.51 o 6 -6 2 106.90 83.96 33.77 o 8 -6 2 53.90 67.70 22.85 o -13 -5 2 190.50 206.12 37.56 o -11 -5 2 255.41 339.78 44.41 o -9 -5 2 238.24 242.63 35.48 o -7 -5 2 1155.06 1139.95 72.86 o -5 -5 2 273.58 235.28 44.59 o -3 -5 2 11.07 20.34 17.73 o -1 -5 2 1847.25 1465.62 90.68 o 1 -5 2 978.78 728.24 62.51 o 3 -5 2 137.15 130.80 32.47 o 5 -5 2 305.66 255.49 46.65 o 7 -5 2 67.23 60.27 27.05 o 9 -5 2 0.04 6.63 13.28 o 11 -5 2 55.39 74.49 23.35 o 13 -5 2 71.40 120.36 30.87 o -16 -4 2 63.75 138.90 31.92 o -14 -4 2 70.88 77.52 22.58 o -12 -4 2 198.29 173.43 30.15 o -10 -4 2 1262.50 1292.67 130.89 o -8 -4 2 453.76 407.72 55.70 o -6 -4 2 608.86 521.25 87.04 o -4 -4 2 2376.28 2017.77 225.02 o -2 -4 2 899.83 751.55 159.72 o 0 -4 2 428.07 340.14 38.62 o 6 -4 2 302.65 298.56 53.46 o 8 -4 2 680.36 677.18 162.23 o 10 -4 2 279.14 229.27 32.40 o 12 -4 2 325.61 318.73 39.76 o 14 -4 2 7.82 14.37 23.32 o -17 -3 2 255.57 289.39 61.76 o -15 -3 2 1494.23 1709.02 102.90 o -13 -3 2 117.49 120.45 24.73 o -11 -3 2 110.89 105.44 21.96 o -9 -3 2 380.60 358.94 30.05 o -7 -3 2 1237.58 1316.33 101.15 o -5 -3 2 351.68 347.26 25.59 o -3 -3 2 9121.10 8569.25 144.60 o -1 -3 2 784.78 823.89 90.96 o 1 -3 2 365.83 344.81 20.90 o 5 -3 2 7483.03 7589.50 155.98 o 7 -3 2 764.17 746.22 151.23 o 9 -3 2 1536.92 1624.66 372.05 o 11 -3 2 400.93 402.56 46.38 o 13 -3 2 18.16 5.24 12.66 o 15 -3 2 223.61 213.27 52.24 o 17 -3 2 73.20 59.52 36.38 o -18 -2 2 804.36 854.74 85.64 o -16 -2 2 59.84 68.48 32.28 o -14 -2 2 741.62 718.50 45.65 o -12 -2 2 914.48 1000.53 69.97 o -10 -2 2 1076.91 1202.16 119.53 o -8 -2 2 89.51 96.42 19.30 o -6 -2 2 4858.34 5606.91 564.21 o -4 -2 2 114.01 92.25 13.00 o -2 -2 2 1454.66 1323.64 145.44 o 0 -2 2 2798.30 2604.24 337.81 o 4 -2 2 855.22 947.29 47.39 o 6 -2 2 7875.09 8194.88 1620.39 o 8 -2 2 4991.52 5175.40 858.01 o 10 -2 2 262.94 202.70 19.78 o 12 -2 2 875.40 909.75 66.13 o 14 -2 2 446.62 426.53 63.07 o 16 -2 2 42.46 36.94 28.36 o 18 -2 2 146.32 155.98 47.21 o -19 -1 2 352.00 305.62 61.20 o -17 -1 2 90.05 64.00 32.65 o -15 -1 2 691.53 740.74 69.60 o -13 -1 2 1806.68 1990.43 240.69 o -11 -1 2 1765.59 2029.98 104.64 o -9 -1 2 968.75 960.40 56.41 o -7 -1 2 4727.92 5376.69 371.15 o -5 -1 2 5522.02 5678.69 74.77 o -3 -1 2 437.06 396.83 24.72 o -1 -1 2 7111.06 6632.85 681.03 o 1 -1 2 14614.90 11734.09 105.23 o 3 -1 2 13777.48 12514.31 2588.39 o 5 -1 2 1402.34 1458.16 54.86 o 7 -1 2 582.58 521.78 91.99 o 9 -1 2 1234.51 1148.63 104.80 o 11 -1 2 908.39 868.61 72.90 o 13 -1 2 515.57 567.16 48.79 o 15 -1 2 134.06 124.02 25.98 o 17 -1 2 199.06 191.25 48.89 o 19 -1 2 286.02 316.63 62.51 o -20 0 2 58.08 66.24 35.64 o -18 0 2 90.37 153.56 43.66 o -16 0 2 9.01 12.50 24.07 o -14 0 2 434.82 448.29 33.36 o -12 0 2 482.05 372.90 25.31 o -10 0 2 13003.36 14661.10 779.05 o -8 0 2 6839.62 7684.33 502.95 o -6 0 2 1002.42 1027.55 40.10 o -4 0 2 16307.97 19899.00 386.26 o -2 0 2 3322.80 3831.37 41.56 o 0 0 2 114.37 106.02 5.94 o 2 0 2 28357.37 32381.88 205.80 o 4 0 2 4043.30 3809.40 399.10 o 6 0 2 4961.38 5080.85 105.98 o 8 0 2 330.73 368.77 24.65 o 10 0 2 2133.42 2150.57 61.93 o 12 0 2 245.04 229.31 26.51 o 14 0 2 430.38 391.31 34.45 o 16 0 2 373.16 479.49 71.18 o 18 0 2 235.49 219.05 51.12 o -17 1 2 54.87 39.35 18.60 o -15 1 2 850.77 961.37 49.57 o -13 1 2 1783.99 1842.92 62.27 o -11 1 2 1661.00 1718.85 43.94 o -9 1 2 774.61 751.51 25.51 o -7 1 2 4456.76 4968.78 170.49 o -5 1 2 5124.45 5886.81 163.05 o -3 1 2 402.99 410.50 35.64 o -1 1 2 6945.03 7572.42 75.75 o 1 1 2 14390.52 15971.49 372.89 o 3 1 2 14315.12 14710.57 527.63 o 5 1 2 1733.65 1684.07 35.83 o 7 1 2 774.56 694.71 28.38 o 9 1 2 1212.76 1108.80 40.84 o 11 1 2 1086.79 1066.96 52.15 o 13 1 2 506.68 514.13 35.02 o 15 1 2 109.34 114.94 35.08 o 17 1 2 216.24 244.99 50.75 o 19 1 2 241.00 294.06 60.27 o -18 2 2 832.95 863.14 79.86 o -16 2 2 73.76 51.31 25.56 o -14 2 2 768.64 799.14 66.61 o -12 2 2 900.54 1045.60 90.40 o -10 2 2 902.34 973.17 32.03 o -8 2 2 83.58 71.77 13.73 o -6 2 2 4722.44 5185.55 80.92 o -4 2 2 43.13 63.25 15.86 o -2 2 2 1166.40 1200.11 51.12 o 0 2 2 2921.23 3037.12 54.39 o 2 2 2 1775.33 1785.54 34.70 o 4 2 2 1119.64 1075.56 32.74 o 6 2 2 7688.56 8307.64 499.59 o 8 2 2 5203.79 5507.75 197.03 o 10 2 2 303.79 269.61 41.42 o 12 2 2 847.15 930.31 71.65 o 14 2 2 398.14 453.96 61.01 o 16 2 2 42.06 44.78 25.56 o 18 2 2 139.84 171.84 50.00 o -17 3 2 253.51 260.10 56.35 o -15 3 2 1481.50 1589.88 104.67 o -13 3 2 169.37 168.67 40.49 o -11 3 2 66.70 59.33 23.88 o -9 3 2 480.44 492.14 32.06 o -7 3 2 1480.33 1591.79 53.87 o -5 3 2 395.65 404.51 37.13 o -3 3 2 9248.34 9642.48 172.96 o -1 3 2 735.29 920.98 55.60 o 1 3 2 510.58 531.54 25.02 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