data_1542980 _cell_angle_alpha 90.000 _cell_angle_beta 91.950 _cell_angle_gamma 90.000 _cell_length_a 11.2326 _cell_length_b 8.0250 _cell_length_c 16.3653 _exptl_crystal_F_000 650.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file wm4010Isup2.hkl _cod_data_source_block I _shelx_title ' KM277 in P2/n (Nr.13)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' 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 89.88 87.75 4.44 o 4 0 0 5208.18 4705.82 42.57 o 6 0 0 3209.58 3022.22 31.90 o 8 0 0 2231.93 2174.79 34.97 o 10 0 0 1785.00 1774.89 54.33 o 12 0 0 338.96 367.46 51.32 o 1 1 0 170.18 121.66 29.27 o 2 1 0 1750.14 1648.28 13.38 o 3 1 0 927.72 914.51 8.97 o 4 1 0 2814.02 2747.18 20.05 o 5 1 0 7.64 2.56 3.99 o 6 1 0 751.77 670.30 10.57 o 7 1 0 38.17 32.77 6.48 o 8 1 0 1689.16 1636.98 20.23 o 9 1 0 115.64 117.95 10.13 o 10 1 0 2568.55 2623.84 39.21 o 11 1 0 121.86 155.11 24.86 o 12 1 0 1194.07 1215.28 46.33 o 13 1 0 0.67 -14.69 26.72 o 0 2 0 13822.92 14138.97 386.63 o 1 2 0 14835.39 15494.12 127.75 o 2 2 0 1309.02 1255.19 19.49 o 3 2 0 727.44 720.53 9.54 o 4 2 0 3346.15 3309.06 26.05 o 5 2 0 852.92 846.23 10.72 o 6 2 0 348.79 354.24 7.82 o 7 2 0 42.67 46.85 6.88 o 8 2 0 252.93 252.47 10.01 o 9 2 0 64.22 61.05 11.00 o 10 2 0 525.06 577.94 23.24 o 11 2 0 85.48 120.32 22.38 o 12 2 0 298.39 372.70 32.14 o 13 2 0 49.15 77.41 28.66 o 0 3 0 373.97 385.07 15.50 o 1 3 0 2059.77 2083.22 22.93 o 2 3 0 2046.50 2008.86 19.08 o 3 3 0 1065.32 1041.63 11.82 o 4 3 0 4765.75 4642.67 34.88 o 5 3 0 3219.86 3311.61 27.47 o 6 3 0 73.39 74.59 6.74 o 7 3 0 23.02 20.80 8.15 o 8 3 0 5158.37 5027.28 52.82 o 9 3 0 38.65 83.67 23.03 o 10 3 0 742.39 793.52 38.13 o 11 3 0 42.46 27.02 33.98 o 12 3 0 377.34 448.96 44.99 o 13 3 0 24.27 85.17 55.50 o 0 4 0 59.61 63.32 11.40 o 1 4 0 2176.01 2198.40 26.66 o 2 4 0 963.31 843.41 13.88 o 3 4 0 274.17 307.12 8.31 o 4 4 0 5463.36 5469.75 42.90 o 5 4 0 2776.11 2752.75 28.88 o 6 4 0 1089.10 1038.07 17.32 o 7 4 0 1020.08 1012.40 27.32 o 8 4 0 148.24 171.11 17.44 o 9 4 0 911.94 852.29 31.47 o 10 4 0 189.78 184.08 36.71 o 11 4 0 113.94 165.42 38.13 o 12 4 0 276.35 363.65 45.94 o 0 5 0 50.39 52.78 21.24 o 1 5 0 600.19 616.14 16.73 o 2 5 0 1294.26 1303.73 24.65 o 3 5 0 109.48 101.23 10.25 o 4 5 0 3164.41 3086.05 29.42 o 5 5 0 1077.22 1064.81 17.59 o 6 5 0 1030.05 1049.68 23.13 o 7 5 0 7.75 -11.68 11.68 o 8 5 0 605.40 630.20 30.23 o 9 5 0 8.64 27.16 30.24 o 10 5 0 658.88 613.87 47.07 o 11 5 0 168.70 126.24 48.01 o 0 6 0 4676.32 4825.97 136.92 o 1 6 0 779.95 740.48 20.54 o 2 6 0 240.34 243.56 22.06 o 3 6 0 121.84 123.20 15.72 o 4 6 0 1205.13 1195.21 28.86 o 5 6 0 10.12 9.82 13.05 o 6 6 0 1503.90 1503.14 47.23 o 7 6 0 888.52 844.61 54.00 o 8 6 0 870.20 785.26 39.39 o 9 6 0 626.50 579.62 50.68 o 10 6 0 142.88 169.55 41.01 o 11 6 0 141.49 140.79 42.37 o 0 7 0 9.53 -3.23 35.26 o 1 7 0 1194.66 1210.45 53.33 o 2 7 0 68.60 79.43 15.00 o 3 7 0 686.31 751.95 26.90 o 4 7 0 239.66 247.72 23.89 o 5 7 0 56.33 74.60 30.39 o 6 7 0 169.83 96.26 49.13 o 7 7 0 274.99 223.43 37.34 o 8 7 0 219.19 191.64 38.54 o 9 7 0 380.57 355.45 62.99 o 0 8 0 373.69 349.07 53.27 o 1 8 0 129.99 139.28 33.16 o 2 8 0 338.04 301.05 27.66 o 3 8 0 917.57 957.70 49.83 o 4 8 0 5.87 36.60 32.55 o 5 8 0 21.08 12.04 33.07 o 6 8 0 106.04 155.48 36.90 o 7 8 0 582.58 466.46 71.92 o 8 8 0 102.04 57.30 38.68 o 0 9 0 495.06 575.91 67.84 o 1 9 0 1176.50 1272.28 49.93 o 2 9 0 147.14 158.41 27.37 o 3 9 0 1050.53 1127.14 111.60 o 4 9 0 108.47 118.25 38.78 o 5 9 0 509.63 495.06 106.48 o -13 0 1 867.51 1022.96 72.19 o -11 0 1 839.04 931.70 66.86 o -9 0 1 1351.34 1315.93 29.97 o -7 0 1 5106.90 4862.42 52.20 o -5 0 1 1951.86 1898.22 24.40 o -3 0 1 3309.67 3197.52 40.92 o 3 0 1 9159.19 8411.26 109.08 o 5 0 1 6056.01 6790.27 56.55 o 7 0 1 4183.46 4313.60 39.89 o 9 0 1 2083.04 1999.79 34.72 o 11 0 1 225.25 254.80 44.69 o 13 0 1 821.97 958.73 67.94 o -13 1 1 487.44 605.28 32.50 o -12 1 1 53.18 108.93 18.26 o -11 1 1 1997.52 2016.18 41.24 o -10 1 1 31.00 42.31 16.83 o -9 1 1 56.73 51.35 9.55 o -8 1 1 1008.53 1002.41 19.77 o -7 1 1 4516.26 4511.21 38.28 o -6 1 1 181.49 192.99 7.08 o -5 1 1 795.34 714.47 10.69 o -4 1 1 6.27 0.98 4.33 o -3 1 1 8875.51 8653.36 69.16 o -2 1 1 351.82 364.31 10.88 o -1 1 1 13093.02 13323.71 139.99 o 0 1 1 2.65 -1.07 1.07 o 1 1 1 328.17 323.30 16.48 o 2 1 1 15.87 13.47 2.65 o 3 1 1 8628.71 8332.16 54.15 o 4 1 1 7.97 5.92 3.41 o 5 1 1 915.37 836.37 9.58 o 6 1 1 51.66 51.96 4.79 o 7 1 1 4231.98 4247.83 27.91 o 8 1 1 1.08 3.53 6.45 o 9 1 1 1414.97 1362.35 22.64 o 10 1 1 0.62 2.42 17.64 o 11 1 1 662.61 724.31 34.31 o 12 1 1 97.20 146.05 27.09 o 13 1 1 443.09 428.03 34.45 o -13 2 1 198.30 206.58 31.48 o -12 2 1 84.82 74.19 23.56 o -11 2 1 1586.01 1652.72 60.56 o -10 2 1 19.78 33.42 14.93 o -9 2 1 129.47 128.11 11.46 o -8 2 1 10.72 17.77 7.84 o -7 2 1 626.20 587.77 12.34 o -6 2 1 445.46 450.43 9.60 o -5 2 1 309.75 289.93 7.92 o -4 2 1 972.28 969.46 12.38 o -3 2 1 7983.62 8039.89 55.46 o -2 2 1 4812.17 4758.43 39.96 o -1 2 1 128.25 125.82 4.81 o 0 2 1 8524.07 8451.18 81.84 o 1 2 1 5033.54 4902.65 50.49 o 2 2 1 2158.16 2093.60 19.35 o 3 2 1 6154.53 6041.65 42.43 o 4 2 1 2504.80 2550.72 20.14 o 5 2 1 569.97 528.33 8.97 o 6 2 1 2431.93 2470.06 19.61 o 7 2 1 3154.06 3118.36 24.91 o 8 2 1 87.11 90.36 8.67 o 9 2 1 386.13 435.58 17.83 o 10 2 1 90.18 90.69 19.36 o 11 2 1 2079.01 2119.56 53.58 o 12 2 1 15.51 9.87 25.50 o 13 2 1 233.28 325.80 32.13 o -13 3 1 112.11 95.40 40.15 o -12 3 1 43.62 100.27 29.12 o -11 3 1 500.23 591.92 37.24 o -10 3 1 62.79 101.31 20.30 o -9 3 1 1081.36 1072.03 32.96 o -8 3 1 1588.43 1538.61 22.92 o -7 3 1 4156.34 4097.40 38.98 o -6 3 1 196.03 205.35 8.34 o -5 3 1 727.57 691.82 13.02 o -4 3 1 752.11 773.25 12.54 o -3 3 1 489.11 425.47 13.20 o -2 3 1 555.05 520.84 10.45 o -1 3 1 8221.93 8610.06 78.52 o 0 3 1 1032.12 1114.32 18.51 o 1 3 1 429.74 412.53 11.62 o 2 3 1 1261.77 1217.28 14.20 o 3 3 1 846.30 751.24 11.28 o 4 3 1 1100.32 1104.01 14.66 o 5 3 1 1770.76 1720.93 18.51 o 6 3 1 46.53 56.19 6.57 o 7 3 1 1373.82 1340.39 22.52 o 8 3 1 8.56 5.88 11.67 o 9 3 1 430.29 427.63 21.15 o 10 3 1 2.67 -4.21 29.63 o 11 3 1 1198.25 1166.75 98.41 o 12 3 1 93.83 11.71 35.06 o 13 3 1 213.37 188.51 41.80 o -12 4 1 133.53 78.64 88.62 o -11 4 1 1000.12 1135.34 48.51 o -10 4 1 62.26 69.75 26.27 o -9 4 1 367.96 334.62 23.81 o -8 4 1 1504.87 1500.01 28.28 o -7 4 1 110.72 94.03 9.89 o -6 4 1 853.24 838.29 14.94 o -5 4 1 926.61 897.30 13.61 o -4 4 1 160.51 137.28 8.25 o -3 4 1 4723.63 4851.64 43.32 o -2 4 1 222.14 224.19 7.77 o -1 4 1 1178.15 1104.21 21.40 o 0 4 1 587.38 574.76 11.85 o 1 4 1 524.49 501.21 14.80 o 2 4 1 463.95 451.21 15.16 o 3 4 1 4769.93 4847.98 40.29 o 4 4 1 1112.34 1106.08 13.85 o 5 4 1 2823.99 2758.21 25.62 o 6 4 1 26.60 23.34 8.48 o 7 4 1 1723.60 1723.43 27.14 o 8 4 1 1469.80 1363.77 49.53 o 9 4 1 126.68 121.11 21.86 o 10 4 1 15.60 -32.41 32.41 o 11 4 1 740.33 710.99 50.28 o 12 4 1 3.52 -11.17 37.13 o -11 5 1 861.18 956.67 57.86 o -10 5 1 61.82 63.81 28.59 o -9 5 1 689.57 686.22 37.87 o -8 5 1 30.98 21.13 13.41 o -7 5 1 2770.18 2712.42 44.58 o -6 5 1 473.75 458.36 15.84 o -5 5 1 1673.50 1625.56 21.18 o -4 5 1 450.89 461.98 11.64 o -3 5 1 860.31 876.38 20.31 o -2 5 1 454.99 445.19 14.44 o -1 5 1 1450.66 1414.28 25.23 o 0 5 1 595.47 578.42 16.40 o 1 5 1 19.46 22.54 7.50 o 2 5 1 1252.30 1193.96 18.52 o 3 5 1 2927.38 2840.47 35.88 o 4 5 1 928.96 926.72 13.98 o 5 5 1 1031.22 994.87 19.16 o 6 5 1 550.46 538.20 17.53 o 7 5 1 111.94 101.52 13.91 o 8 5 1 279.81 274.07 23.82 o 9 5 1 97.30 147.78 48.56 o 10 5 1 57.73 -8.09 32.78 o 11 5 1 356.28 295.22 43.30 o -11 6 1 93.28 112.54 41.45 o -10 6 1 222.82 168.09 41.71 o -9 6 1 603.38 597.24 47.26 o -8 6 1 260.06 257.86 30.55 o -7 6 1 437.89 458.77 32.32 o -6 6 1 1874.18 1906.34 44.76 o -5 6 1 1245.21 1285.92 27.62 o -4 6 1 141.11 153.03 16.21 o -3 6 1 42.14 55.93 13.82 o -2 6 1 10.76 7.51 10.19 o -1 6 1 1046.81 999.44 23.50 o 0 6 1 1177.09 1116.68 24.14 o 1 6 1 1220.08 1153.41 36.05 o 2 6 1 392.18 387.71 19.23 o 3 6 1 1379.87 1281.88 27.81 o 4 6 1 258.68 252.05 16.03 o 5 6 1 339.37 368.32 21.94 o 6 6 1 18.39 -0.93 22.22 o 7 6 1 739.64 755.44 36.92 o 8 6 1 396.90 384.55 32.83 o 9 6 1 433.29 438.19 43.84 o 10 6 1 434.85 378.05 44.32 o -9 7 1 28.52 29.02 50.21 o -8 7 1 126.54 139.58 36.28 o -7 7 1 387.70 363.23 40.27 o -6 7 1 28.98 65.24 31.69 o -5 7 1 664.35 614.50 33.76 o -4 7 1 282.37 320.78 24.08 o -3 7 1 10.29 1.14 14.41 o -2 7 1 214.63 232.72 23.79 o -1 7 1 833.61 924.63 70.77 o 0 7 1 3684.44 3786.18 87.39 o 1 7 1 452.10 458.29 33.07 o 2 7 1 111.17 117.96 19.32 o 3 7 1 588.77 564.89 23.27 o 4 7 1 253.05 212.26 22.91 o 5 7 1 578.34 549.81 84.48 o 6 7 1 714.46 722.24 46.30 o 7 7 1 333.11 344.32 71.28 o 8 7 1 823.86 843.94 43.88 o 9 7 1 146.03 181.10 41.76 o -8 8 1 203.42 170.00 41.08 o -7 8 1 315.49 402.76 44.29 o -6 8 1 532.05 486.83 48.01 o -5 8 1 412.22 434.82 66.30 o -4 8 1 964.31 1024.21 68.33 o -3 8 1 22.99 27.49 22.21 o -2 8 1 890.73 1018.32 51.81 o -1 8 1 8.45 -5.64 23.09 o 0 8 1 334.88 331.08 36.97 o 1 8 1 655.36 670.80 44.69 o 2 8 1 122.07 182.14 26.79 o 3 8 1 311.71 330.55 37.62 o 4 8 1 636.46 634.91 46.72 o 5 8 1 26.52 35.73 33.02 o 6 8 1 80.45 80.71 45.36 o 7 8 1 66.90 99.71 36.50 o 8 8 1 340.13 347.29 45.06 o -5 9 1 4.68 35.11 36.49 o -4 9 1 620.75 677.29 51.31 o -3 9 1 140.83 176.24 42.23 o -2 9 1 962.83 967.64 45.07 o -1 9 1 366.25 329.92 37.47 o 0 9 1 557.79 541.27 36.24 o 1 9 1 320.39 319.59 62.40 o 2 9 1 209.49 235.38 30.01 o 3 9 1 37.63 33.30 35.40 o 4 9 1 439.17 443.38 47.01 o 5 9 1 24.13 62.75 40.27 o -12 0 2 514.62 591.69 67.68 o -10 0 2 38.36 29.54 25.26 o -8 0 2 176.18 147.56 13.93 o -6 0 2 3788.99 3681.17 41.19 o -4 0 2 3906.04 3827.85 43.31 o -2 0 2 256.11 298.77 34.55 o 2 0 2 1405.38 1367.15 18.57 o 4 0 2 1976.73 1879.62 23.91 o 6 0 2 102.65 69.37 6.70 o 8 0 2 1904.52 1794.91 28.56 o 10 0 2 38.62 33.88 23.20 o 12 0 2 689.64 747.53 58.49 o -13 1 2 23.33 85.72 21.87 o -12 1 2 1584.23 1675.76 43.43 o -11 1 2 374.70 394.01 23.04 o -10 1 2 1477.40 1549.10 34.22 o -9 1 2 437.52 445.42 16.21 o -8 1 2 183.15 164.11 9.91 o -7 1 2 3.42 3.49 6.42 o -6 1 2 4572.52 4476.19 35.30 o -5 1 2 482.14 501.52 9.58 o -4 1 2 10553.99 10519.60 79.02 o -3 1 2 821.41 820.99 14.38 o -2 1 2 466.32 465.85 10.98 o -1 1 2 1852.70 1859.94 22.51 o 0 1 2 9276.24 9406.49 143.39 o 1 1 2 10.71 15.19 3.54 o 2 1 2 2372.69 2245.00 18.60 o 3 1 2 56.69 56.14 3.73 o 4 1 2 2496.35 2350.74 18.22 o 5 1 2 207.14 217.79 5.17 o 6 1 2 4815.93 4719.28 29.21 o 7 1 2 68.87 69.32 5.55 o 8 1 2 2238.97 2225.55 20.19 o 9 1 2 23.71 23.93 10.24 o 10 1 2 1354.01 1388.46 30.42 o 11 1 2 48.10 37.07 26.94 o 12 1 2 419.07 440.84 31.45 o 13 1 2 13.35 9.19 27.16 o -13 2 2 1.95 6.65 20.32 o -12 2 2 729.88 779.42 27.41 o -11 2 2 361.29 383.10 21.37 o -10 2 2 215.12 242.39 25.84 o -9 2 2 1516.56 1465.03 26.17 o -8 2 2 3258.57 3121.54 30.40 o -7 2 2 338.03 346.96 10.52 o -6 2 2 592.04 560.29 11.44 o -5 2 2 35.91 37.69 5.87 o -4 2 2 12885.18 13070.94 88.69 o -3 2 2 1505.14 1607.10 19.84 o -2 2 2 14295.20 14746.96 122.32 o -1 2 2 6846.39 7121.77 64.68 o 0 2 2 4974.09 4885.64 48.69 o 1 2 2 2006.94 1920.19 22.87 o 2 2 2 4833.62 4457.86 33.43 o 3 2 2 352.18 352.41 6.94 o 4 2 2 5200.37 5188.62 35.56 o 5 2 2 1677.17 1695.05 15.35 o 6 2 2 1812.15 1742.30 16.00 o 7 2 2 55.56 56.81 6.57 o 8 2 2 611.78 613.52 13.43 o 9 2 2 32.96 43.11 11.27 o 10 2 2 1132.95 1244.92 49.78 o 11 2 2 881.37 797.01 43.50 o 12 2 2 812.51 813.39 38.96 o 13 2 2 3.57 0.73 27.44 o -13 3 2 9.45 -8.20 31.33 o -12 3 2 220.68 244.12 33.12 o -11 3 2 122.32 106.17 31.13 o -10 3 2 240.37 256.20 20.73 o -9 3 2 161.04 169.10 15.85 o -8 3 2 3105.52 3028.05 31.99 o -7 3 2 92.85 98.66 8.69 o -6 3 2 60.00 67.22 7.25 o -5 3 2 46.10 47.24 6.16 o -4 3 2 1443.99 1455.66 17.21 o -3 3 2 396.35 442.18 9.71 o -2 3 2 286.86 349.73 8.69 o -1 3 2 821.72 819.94 15.98 o 0 3 2 5208.11 5427.92 55.23 o 1 3 2 299.81 292.82 18.08 o 2 3 2 566.81 504.00 10.13 o 3 3 2 614.11 621.98 10.62 o 4 3 2 2457.36 2353.99 21.32 o 5 3 2 100.25 108.31 6.02 o 6 3 2 3001.54 2999.66 27.23 o 7 3 2 3.06 11.76 7.82 o 8 3 2 2255.63 2244.44 42.44 o 9 3 2 51.29 47.81 13.52 o 10 3 2 902.17 923.56 47.68 o 11 3 2 384.61 333.01 39.75 o 12 3 2 329.07 347.01 89.22 o 13 3 2 69.48 71.57 39.56 o -12 4 2 345.45 289.78 35.58 o -11 4 2 171.50 162.75 30.20 o -10 4 2 672.17 616.69 37.39 o -9 4 2 459.94 396.01 30.62 o -8 4 2 5270.01 5235.74 60.97 o -7 4 2 59.91 62.13 9.10 o -6 4 2 26.76 24.56 7.66 o -5 4 2 310.74 306.04 9.35 o -4 4 2 3139.78 3330.62 31.24 o -3 4 2 3079.57 3327.67 32.36 o -2 4 2 7630.74 7801.70 68.67 o -1 4 2 968.62 939.65 15.57 o 0 4 2 3529.60 3666.74 46.30 o 1 4 2 283.82 292.38 15.94 o 2 4 2 1669.74 1583.95 29.05 o 3 4 2 33.60 16.88 5.54 o 4 4 2 976.45 958.08 13.64 o 5 4 2 7.50 10.25 5.21 o 6 4 2 404.35 416.06 11.07 o 7 4 2 308.05 293.23 15.95 o 8 4 2 46.50 41.41 14.26 o 9 4 2 11.27 -16.27 18.33 o 10 4 2 725.83 734.85 46.48 o 11 4 2 172.24 157.17 57.19 o 12 4 2 347.64 324.78 112.05 o -11 5 2 668.80 705.25 42.50 o -10 5 2 599.62 597.41 38.08 o -9 5 2 41.68 73.31 25.72 o -8 5 2 725.79 705.22 24.46 o -7 5 2 690.78 698.71 21.43 o -6 5 2 121.94 101.77 10.50 o -5 5 2 2009.97 1966.34 25.67 o -4 5 2 750.56 732.86 15.72 o -3 5 2 1829.53 1917.97 26.31 o -2 5 2 44.78 59.53 8.63 o -1 5 2 430.02 452.45 14.55 o 0 5 2 635.76 636.78 13.85 o 1 5 2 1910.55 1874.41 28.05 o 2 5 2 1976.78 1870.62 28.81 o 3 5 2 1941.96 1927.59 24.20 o 4 5 2 1277.50 1186.69 19.56 o 5 5 2 11.21 7.54 11.45 o 6 5 2 1598.78 1564.67 25.34 o 7 5 2 315.85 317.97 17.50 o 8 5 2 124.81 139.69 20.74 o 9 5 2 38.29 34.05 31.54 o 10 5 2 849.67 858.38 88.00 o 11 5 2 187.75 222.06 40.67 o -10 6 2 64.61 64.61 58.71 o -9 6 2 79.58 120.16 33.43 o -8 6 2 1331.68 1240.91 48.33 o -7 6 2 238.62 249.78 27.34 o -6 6 2 137.14 153.44 17.36 o -5 6 2 638.00 643.09 22.27 o 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