data_2240868 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.2210 _cell_length_b 9.1889 _cell_length_c 22.1559 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7326 _cod_data_source_file wm5165Isup2.hkl _cod_data_source_block I _shelx_title ' bch010_1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.33 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -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 23649.82 22899.30 552.79 o 4 0 0 4088.71 4175.71 104.01 o 1 1 0 3698.18 3732.17 60.04 o 2 1 0 279.90 243.20 6.72 o 3 1 0 78.72 82.96 4.76 o 4 1 0 340.03 337.17 10.13 o 5 1 0 0.76 -8.92 12.20 o 0 2 0 3519.77 4042.41 117.76 o 1 2 0 38758.07 40027.47 676.81 o 2 2 0 1616.94 1800.28 32.59 o 3 2 0 8922.70 9205.98 158.62 o 4 2 0 133.35 139.20 7.25 o 5 2 0 1883.57 1862.16 51.30 o 6 2 0 33.75 4.21 31.42 o 1 3 0 5154.39 5690.33 121.48 o 2 3 0 741.02 730.91 22.84 o 3 3 0 98.74 124.07 7.19 o 4 3 0 4.19 2.39 9.02 o 5 3 0 4.40 -2.38 22.54 o 6 3 0 40.38 75.71 30.92 o 0 4 0 15135.25 15866.37 669.92 o 1 4 0 603.34 599.41 24.04 o 2 4 0 8010.48 8084.63 243.42 o 3 4 0 779.79 778.74 30.37 o 4 4 0 57.57 60.41 10.74 o 5 4 0 433.22 387.57 34.50 o 6 4 0 184.59 183.64 34.25 o 1 5 0 2407.67 2694.20 67.57 o 2 5 0 41.74 42.83 21.40 o 3 5 0 0.48 -12.90 12.90 o 4 5 0 47.14 35.52 11.73 o 5 5 0 5.47 -11.71 24.75 o 6 5 0 0.70 -10.38 31.25 o 0 6 0 921.92 852.72 48.88 o 1 6 0 2920.42 3062.70 97.29 o 2 6 0 2367.95 2303.66 90.17 o 3 6 0 193.48 163.64 16.62 o 4 6 0 1777.49 1797.91 61.90 o 5 6 0 48.38 73.96 26.84 o 6 6 0 171.24 173.55 37.21 o 1 7 0 72.89 75.84 15.91 o 2 7 0 2.40 15.14 15.26 o 3 7 0 450.33 427.47 25.13 o 4 7 0 46.75 48.36 18.14 o 5 7 0 339.01 327.31 36.50 o 0 8 0 481.52 394.11 36.96 o 1 8 0 2597.12 2677.57 89.32 o 2 8 0 307.55 293.27 24.10 o 3 8 0 3262.36 3460.14 112.65 o 4 8 0 6.00 4.78 20.56 o 5 8 0 1094.32 1086.07 69.34 o 1 9 0 8.71 9.22 18.30 o 2 9 0 40.74 76.33 20.55 o 3 9 0 15.61 1.54 20.84 o 4 9 0 4.15 14.41 24.02 o 0 10 0 2472.63 2642.67 129.01 o 1 10 0 1200.11 1177.15 51.27 o 2 10 0 2258.12 2217.48 79.46 o 3 10 0 476.56 456.60 69.65 o 4 10 0 2083.95 2208.35 82.93 o 1 11 0 44.34 53.80 25.31 o 2 11 0 2.44 -6.96 30.77 o 3 11 0 6.39 36.39 27.10 o 0 12 0 401.55 395.78 53.05 o 1 12 0 700.71 674.88 42.82 o 2 12 0 420.13 455.35 39.25 o 1 0 1 4351.67 4247.51 68.04 o 2 0 1 4756.49 5294.71 91.54 o 3 0 1 82.66 95.49 4.74 o 4 0 1 8.33 17.02 5.81 o 5 0 1 71.89 68.79 9.85 o -5 1 1 1153.01 1179.55 36.82 o -4 1 1 1880.38 1929.41 30.28 o -3 1 1 5918.57 6007.02 93.43 o -2 1 1 7407.59 7451.80 118.65 o -1 1 1 12157.04 12770.36 197.54 o 0 1 1 9580.63 10516.07 222.64 o 1 1 1 11397.16 12125.37 196.63 o 2 1 1 7549.96 7584.84 129.10 o 3 1 1 5481.73 5702.97 111.56 o 4 1 1 1946.18 1962.45 50.96 o 5 1 1 1268.45 1254.09 26.81 o -6 2 1 121.99 149.93 34.34 o -5 2 1 94.86 84.18 16.95 o -4 2 1 273.14 272.17 12.46 o -3 2 1 1349.75 1312.77 24.52 o -2 2 1 263.95 257.35 7.80 o -1 2 1 44.17 34.86 4.61 o 0 2 1 5377.73 5824.47 99.68 o 1 2 1 32.81 20.45 4.05 o 2 2 1 291.37 293.52 7.77 o 3 2 1 1274.96 1264.94 22.26 o 4 2 1 344.54 328.62 11.26 o 5 2 1 68.70 77.71 24.08 o -6 3 1 189.71 193.30 35.46 o -5 3 1 1475.61 1357.92 72.05 o -4 3 1 1162.12 1179.74 29.99 o -3 3 1 4890.04 4983.28 95.86 o -2 3 1 5915.71 6155.69 113.16 o -1 3 1 7653.24 7792.87 194.69 o 0 3 1 2796.55 3007.39 75.49 o 1 3 1 7867.53 8044.63 146.17 o 2 3 1 5240.92 5511.81 145.69 o 3 3 1 5008.14 4983.08 122.75 o 4 3 1 1181.16 1206.22 24.82 o 5 3 1 1489.57 1432.84 72.71 o 6 3 1 210.85 201.72 34.50 o -6 4 1 188.24 220.56 36.59 o -5 4 1 60.95 44.29 25.04 o -4 4 1 1395.26 1397.90 38.18 o -3 4 1 327.67 321.54 18.47 o -2 4 1 1401.32 1461.08 46.38 o -1 4 1 3026.18 3089.24 92.68 o 0 4 1 14.36 -1.93 9.16 o 1 4 1 2920.89 2919.44 73.33 o 2 4 1 1295.29 1328.98 30.84 o 3 4 1 370.64 367.87 12.65 o 4 4 1 1278.30 1260.27 37.08 o 5 4 1 66.55 73.84 24.58 o 6 4 1 180.12 180.39 34.29 o -6 5 1 44.66 32.88 31.67 o -5 5 1 171.93 178.30 29.84 o -4 5 1 194.77 221.88 35.73 o -3 5 1 1007.33 957.46 34.40 o -2 5 1 597.49 660.83 47.57 o -1 5 1 5327.07 5831.46 169.38 o 0 5 1 923.66 967.34 35.64 o 1 5 1 4825.31 5264.41 213.45 o 2 5 1 603.45 659.29 26.88 o 3 5 1 789.90 763.92 25.94 o 4 5 1 240.24 236.03 14.56 o 5 5 1 235.15 251.56 30.09 o 6 5 1 47.20 51.50 32.25 o -6 6 1 191.17 188.72 36.75 o -5 6 1 82.58 76.63 27.04 o -4 6 1 247.50 254.33 22.75 o -3 6 1 190.31 236.22 19.27 o -2 6 1 703.04 671.27 31.12 o -1 6 1 248.93 211.25 17.83 o 0 6 1 2626.62 2836.56 91.25 o 1 6 1 260.30 242.13 18.22 o 2 6 1 743.86 784.73 41.13 o 3 6 1 149.79 171.16 17.96 o 4 6 1 265.51 257.01 22.52 o 5 6 1 68.34 49.42 25.29 o 6 6 1 241.37 192.22 37.42 o -5 7 1 103.91 103.22 30.21 o -4 7 1 2008.13 1894.29 94.32 o -3 7 1 274.52 271.56 21.67 o -2 7 1 2759.15 2702.65 87.18 o -1 7 1 1059.91 1047.19 43.40 o 0 7 1 6714.62 7373.04 225.91 o 1 7 1 1067.40 1046.06 43.73 o 2 7 1 2573.75 2583.83 87.07 o 3 7 1 281.45 259.80 20.88 o 4 7 1 1881.95 1846.69 65.43 o 5 7 1 105.64 79.84 30.42 o -5 8 1 113.71 132.76 36.04 o -4 8 1 137.94 120.37 22.64 o -3 8 1 205.02 215.56 22.99 o -2 8 1 36.98 36.17 18.24 o -1 8 1 157.88 168.20 40.79 o 0 8 1 318.61 303.38 23.41 o 1 8 1 155.89 194.25 19.86 o 2 8 1 21.77 20.56 26.09 o 3 8 1 207.93 210.57 23.14 o 4 8 1 134.68 132.64 57.94 o -4 9 1 313.99 321.25 29.77 o -3 9 1 2465.14 2534.51 97.57 o -2 9 1 746.38 759.16 37.13 o -1 9 1 4105.45 4252.59 132.85 o 0 9 1 1.23 4.15 17.91 o 1 9 1 4041.74 3991.01 132.44 o 2 9 1 748.79 731.59 38.03 o 3 9 1 2360.05 2296.80 120.01 o 4 9 1 324.09 281.03 31.00 o -4 10 1 18.55 29.87 27.42 o -3 10 1 68.01 67.90 24.48 o -2 10 1 123.50 132.68 24.26 o -1 10 1 9.67 2.96 22.41 o 0 10 1 29.01 39.94 21.51 o 1 10 1 19.99 32.34 22.97 o 2 10 1 111.28 114.46 24.51 o 3 10 1 52.36 46.58 25.17 o 4 10 1 15.05 25.96 41.46 o -3 11 1 118.09 102.45 30.45 o -2 11 1 2007.09 2083.47 78.05 o -1 11 1 533.80 557.56 35.55 o 0 11 1 1541.81 1634.14 85.69 o 1 11 1 548.55 546.98 36.20 o 2 11 1 1920.04 1909.29 76.06 o 3 11 1 133.54 111.57 28.62 o -2 12 1 107.26 105.47 42.40 o -1 12 1 68.04 90.51 29.24 o 0 12 1 32.22 27.52 26.37 o 1 12 1 71.92 119.27 28.85 o 2 12 1 138.77 102.73 42.77 o 1 0 2 1.86 2.30 2.15 o 2 0 2 13329.42 13213.88 209.98 o 3 0 2 113.29 105.83 5.43 o 4 0 2 7395.57 7565.72 129.79 o 5 0 2 0.29 -11.56 11.56 o -6 1 2 222.29 246.81 37.67 o -5 1 2 244.00 252.55 35.75 o -4 1 2 501.87 499.42 13.25 o -3 1 2 77.24 78.82 5.39 o -2 1 2 2409.80 2454.04 33.29 o -1 1 2 5478.37 5614.97 108.12 o 0 1 2 985.18 1090.96 20.19 o 1 1 2 5687.47 5782.25 91.00 o 2 1 2 1993.06 2045.92 50.05 o 3 1 2 138.49 137.84 6.59 o 4 1 2 635.11 617.65 16.05 o 5 1 2 216.25 272.52 27.00 o -6 2 2 15.30 10.42 27.25 o -5 2 2 1829.68 1845.28 63.70 o -4 2 2 121.15 123.53 9.83 o -3 2 2 10406.68 10729.05 170.14 o -2 2 2 854.67 882.11 17.42 o -1 2 2 3678.45 3650.29 64.63 o 0 2 2 107.16 120.32 4.66 o 1 2 2 3865.69 3841.58 65.55 o 2 2 2 847.95 892.82 16.69 o 3 2 2 10265.08 10563.57 225.07 o 4 2 2 94.16 97.96 7.48 o 5 2 2 1834.11 1846.79 89.80 o -6 3 2 96.58 82.17 29.25 o -5 3 2 1411.68 1450.93 52.61 o -4 3 2 43.55 60.11 9.96 o -3 3 2 3630.93 3760.53 71.47 o -2 3 2 6.23 6.77 5.95 o -1 3 2 889.18 824.05 26.15 o 0 3 2 16.59 12.91 5.16 o 1 3 2 1072.00 1014.42 25.85 o 2 3 2 4.95 -2.98 6.48 o 3 3 2 3555.28 3557.52 78.98 o 4 3 2 71.81 72.52 10.18 o 5 3 2 1426.37 1336.82 46.38 o 6 3 2 89.84 70.63 33.00 o -6 4 2 249.98 255.89 35.84 o -5 4 2 254.20 231.77 30.96 o -4 4 2 884.67 916.92 26.53 o -3 4 2 173.24 169.25 12.98 o -2 4 2 3108.95 3228.28 102.12 o -1 4 2 3672.90 3978.52 130.78 o 0 4 2 1938.03 2151.21 55.79 o 1 4 2 3548.69 3829.27 94.62 o 2 4 2 3380.05 3340.24 101.46 o 3 4 2 141.63 126.82 13.07 o 4 4 2 959.22 977.21 24.43 o 5 4 2 268.47 253.97 29.42 o 6 4 2 250.79 274.64 37.21 o -6 5 2 805.19 897.14 63.30 o -5 5 2 122.94 135.51 29.04 o -4 5 2 1305.40 1358.51 46.87 o -3 5 2 600.41 537.60 26.94 o -2 5 2 3394.37 3358.31 99.23 o -1 5 2 203.15 215.36 15.73 o 0 5 2 4448.14 4429.33 136.23 o 1 5 2 251.20 227.48 37.75 o 2 5 2 3144.62 3026.01 143.57 o 3 5 2 643.21 614.34 22.08 o 4 5 2 1283.19 1253.25 39.74 o 5 5 2 158.11 142.47 28.00 o 6 5 2 839.17 911.73 64.17 o -6 6 2 249.23 226.81 38.79 o -5 6 2 373.67 389.48 37.92 o -4 6 2 447.62 459.84 26.23 o -3 6 2 364.30 343.03 50.59 o -2 6 2 1307.00 1250.53 46.33 o -1 6 2 783.98 828.81 32.26 o 0 6 2 3810.93 3905.67 122.13 o 1 6 2 568.32 624.10 30.67 o 2 6 2 1275.94 1282.39 46.12 o 3 6 2 344.42 336.09 21.26 o 4 6 2 393.48 419.12 19.43 o 5 6 2 388.48 405.03 35.42 o -5 7 2 932.22 870.10 59.84 o -4 7 2 222.39 233.12 49.32 o -3 7 2 909.95 919.13 52.92 o -2 7 2 121.42 111.24 17.72 o -1 7 2 2276.18 2356.24 107.34 o 0 7 2 457.79 473.01 25.77 o 1 7 2 2180.49 2217.64 75.93 o 2 7 2 130.86 143.02 34.06 o 3 7 2 929.82 992.58 40.42 o 4 7 2 253.64 239.03 22.05 o 5 7 2 908.29 886.39 58.00 o -5 8 2 288.56 271.14 39.17 o -4 8 2 105.47 132.30 21.24 o -3 8 2 1144.87 1058.66 44.90 o -2 8 2 184.24 164.96 19.92 o -1 8 2 2311.54 2442.70 82.09 o 0 8 2 28.17 7.65 18.41 o 1 8 2 2283.84 2426.98 81.91 o 2 8 2 262.97 287.55 55.23 o 3 8 2 1044.38 985.35 43.54 o 4 8 2 91.16 108.65 21.81 o -4 9 2 146.00 118.20 25.15 o -3 9 2 20.28 1.13 20.54 o -2 9 2 489.26 503.35 29.87 o -1 9 2 138.82 148.50 21.91 o 0 9 2 45.63 66.55 19.92 o 1 9 2 148.04 139.39 20.61 o 2 9 2 414.22 412.32 29.48 o 3 9 2 25.42 52.83 21.96 o 4 9 2 152.59 178.22 38.84 o -4 10 2 622.67 651.35 39.96 o -3 10 2 252.66 213.93 27.93 o -2 10 2 1088.76 1060.72 47.78 o -1 10 2 204.01 194.36 24.19 o 0 10 2 1615.05 1723.07 97.24 o 1 10 2 197.17 208.82 25.05 o 2 10 2 1075.21 1076.79 48.93 o 3 10 2 220.68 203.23 26.91 o 4 10 2 663.06 660.17 60.67 o -3 11 2 3.73 24.61 28.10 o -2 11 2 139.56 153.06 55.19 o -1 11 2 45.82 44.63 23.70 o 0 11 2 542.62 516.87 41.09 o 1 11 2 52.29 63.32 27.04 o 2 11 2 135.15 157.96 27.97 o 3 11 2 15.17 34.98 27.84 o -2 12 2 132.42 180.61 32.29 o -1 12 2 592.40 592.31 41.30 o 0 12 2 76.27 20.91 27.59 o 1 12 2 557.28 521.54 38.57 o 2 12 2 121.88 104.82 31.01 o 1 0 3 4804.14 4586.52 85.75 o 2 0 3 259.58 239.43 7.15 o 3 0 3 2491.63 2475.32 47.71 o 4 0 3 5.49 16.41 6.07 o 5 0 3 1091.74 1057.43 52.00 o -6 1 3 385.62 339.44 39.79 o -5 1 3 381.59 362.28 24.13 o -4 1 3 576.81 588.21 14.35 o -3 1 3 2160.33 2204.05 35.21 o -2 1 3 1461.29 1426.66 25.83 o -1 1 3 2878.14 3022.28 47.33 o 0 1 3 689.04 689.50 10.94 o 1 1 3 3131.17 3274.88 50.47 o 2 1 3 1386.49 1395.47 28.19 o 3 1 3 1963.08 2013.25 41.80 o 4 1 3 604.77 620.68 17.93 o 5 1 3 437.18 460.01 35.31 o -6 2 3 435.99 438.78 41.17 o -5 2 3 218.78 206.36 39.25 o -4 2 3 1315.02 1348.58 33.09 o -3 2 3 1169.94 1160.23 19.75 o -2 2 3 3037.10 3107.80 49.90 o -1 2 3 6111.45 6183.33 105.37 o 0 2 3 18.45 25.71 3.49 o 1 2 3 6113.09 6135.90 98.92 o 2 2 3 3042.32 2998.54 48.47 o 3 2 3 1179.68 1199.58 27.79 o 4 2 3 1310.25 1334.79 36.74 o 5 2 3 210.06 214.23 18.21 o -6 3 3 175.75 161.72 34.21 o -5 3 3 827.82 830.36 39.11 o -4 3 3 825.69 805.74 23.14 o -3 3 3 1216.27 1225.73 26.85 o -2 3 3 1963.19 1928.41 40.72 o -1 3 3 3229.95 3914.12 88.41 o 0 3 3 1904.66 2153.92 55.16 o 1 3 3 3429.30 3934.99 75.72 o 2 3 3 2136.42 2135.81 45.01 o 3 3 3 1227.13 1208.45 25.53 o 4 3 3 804.64 786.68 21.53 o 5 3 3 828.46 902.27 52.34 o -6 4 3 778.75 841.22 60.59 o -5 4 3 1252.62 1234.19 50.67 o -4 4 3 3523.34 3581.64 78.04 o -3 4 3 6728.88 6831.50 170.88 o -2 4 3 2002.73 2033.83 61.25 o -1 4 3 2024.85 1973.81 64.96 o 0 4 3 7648.40 8016.51 167.29 o 1 4 3 1985.45 1979.09 60.95 o 2 4 3 1939.02 1968.78 55.27 o 3 4 3 6869.77 6924.41 170.14 o 4 4 3 3525.55 3397.96 87.65 o 5 4 3 1273.69 1274.64 44.16 o 6 4 3 763.10 775.47 57.71 o -6 5 3 187.60 190.55 37.50 o -5 5 3 186.54 212.60 31.34 o -4 5 3 451.86 467.54 39.96 o -3 5 3 1368.14 1323.84 49.34 o -2 5 3 194.43 196.23 15.84 o -1 5 3 1448.12 1522.22 70.34 o 0 5 3 7.86 16.20 11.09 o 1 5 3 1353.92 1395.21 38.57 o 2 5 3 164.29 157.30 10.39 o 3 5 3 1391.71 1406.99 33.28 o 4 5 3 449.82 492.70 16.87 o 5 5 3 187.79 191.97 27.92 o -6 6 3 783.70 878.64 61.59 o -5 6 3 305.55 336.06 36.96 o -4 6 3 2968.25 2965.68 97.63 o -3 6 3 100.52 103.67 17.81 o -2 6 3 2837.35 2797.34 91.90 o -1 6 3 2550.83 2577.59 83.53 o 0 6 3 7622.08 7962.92 241.63 o 1 6 3 2574.34 2571.90 83.28 o 2 6 3 2860.94 2909.51 129.28 o 3 6 3 147.60 152.28 16.78 o 4 6 3 3018.36 3048.80 78.35 o 5 6 3 350.39 335.27 34.21 o -5 7 3 177.72 253.39 37.21 o -4 7 3 705.72 704.28 34.81 o -3 7 3 163.22 168.54 19.82 o -2 7 3 1216.86 1176.43 46.21 o -1 7 3 152.04 138.71 18.42 o 0 7 3 2001.96 2047.40 69.42 o 1 7 3 161.05 173.43 18.58 o 2 7 3 1241.26 1212.74 45.33 o 3 7 3 154.93 146.68 19.06 o 4 7 3 646.74 662.56 41.88 o -4 8 3 112.19 123.52 23.43 o -3 8 3 830.16 857.57 40.20 o -2 8 3 214.21 224.22 21.76 o -1 8 3 534.49 582.87 52.42 o 0 8 3 103.36 61.08 17.74 o 1 8 3 524.20 567.78 52.55 o 2 8 3 244.28 252.62 21.73 o 3 8 3 843.20 916.76 129.55 o 4 8 3 171.93 157.93 22.34 o -4 9 3 1.90 13.43 26.25 o -3 9 3 387.74 371.96 32.09 o -2 9 3 253.21 211.32 23.84 o -1 9 3 1146.46 1101.43 47.60 o 0 9 3 274.48 218.89 23.65 o 1 9 3 1146.16 1164.00 112.01 o 2 9 3 251.23 242.69 24.10 o 3 9 3 403.25 404.08 28.17 o 4 9 3 5.62 -6.71 36.54 o -4 10 3 45.85 32.55 27.48 o -3 10 3 32.34 32.96 25.58 o -2 10 3 236.09 243.00 27.01 o -1 10 3 427.55 355.48 30.70 o 0 10 3 23.18 16.69 20.46 o 1 10 3 470.26 502.96 31.25 o 2 10 3 207.00 221.54 26.07 o 3 10 3 74.60 100.82 25.75 o 4 10 3 54.12 56.63 42.50 o -3 11 3 62.31 55.84 28.35 o -2 11 3 289.36 240.86 29.62 o -1 11 3 328.52 302.05 29.77 o 0 11 3 397.54 381.95 31.89 o 1 11 3 356.34 334.86 30.09 o 2 11 3 297.19 322.71 30.01 o 3 11 3 79.37 73.14 28.56 o -1 12 3 71.13 84.61 37.04 o 0 12 3 461.37 473.49 37.37 o 1 12 3 67.83 24.06 27.97 o 0 0 4 43.71 16.43 5.58 o 1 0 4 107.06 101.07 5.24 o 2 0 4 48.35 43.64 5.63 o 3 0 4 172.78 159.40 8.41 o 4 0 4 0.73 11.46 7.85 o 5 0 4 250.13 262.19 15.93 o -6 1 4 283.76 239.43 38.13 o -5 1 4 372.70 363.68 18.44 o -4 1 4 1218.14 1176.19 22.76 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