data_2240278 _cell_angle_alpha 90.000 _cell_angle_beta 93.869 _cell_angle_gamma 90.000 _cell_length_a 15.1993 _cell_length_b 6.9377 _cell_length_c 7.8771 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file fj2686Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' pp in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.06 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 28463.57 27061.12 889.86 o 4 0 0 8639.86 8040.09 230.73 o 6 0 0 558.05 502.27 25.02 o 8 0 0 971.78 1093.56 41.96 o 10 0 0 124.09 181.96 36.79 o 12 0 0 521.55 536.28 40.15 o 14 0 0 201.57 191.59 23.09 o 16 0 0 447.97 364.42 39.05 o 18 0 0 203.06 190.30 50.06 o 1 1 0 3450.84 3333.29 53.16 o 3 1 0 2503.63 2479.59 48.31 o 5 1 0 8019.30 8158.12 165.72 o 7 1 0 9202.46 9264.38 169.13 o 9 1 0 2879.36 2952.07 66.44 o 11 1 0 1900.88 1925.94 58.00 o 13 1 0 1805.33 1721.66 66.26 o 15 1 0 1031.70 979.55 48.31 o 17 1 0 39.35 33.80 32.58 o 0 2 0 58592.80 55165.67 1807.96 o 2 2 0 39846.04 37481.02 706.04 o 4 2 0 3096.15 2897.63 48.51 o 6 2 0 414.89 450.90 19.62 o 8 2 0 104.68 118.97 11.27 o 10 2 0 745.27 765.86 20.97 o 12 2 0 57.03 47.17 77.35 o 14 2 0 463.46 523.67 39.81 o 16 2 0 262.26 205.64 52.97 o 1 3 0 16.34 12.95 7.12 o 3 3 0 4526.87 4551.08 81.45 o 5 3 0 2857.88 2675.16 53.50 o 7 3 0 5022.44 5319.97 96.44 o 9 3 0 3175.84 3390.81 79.71 o 11 3 0 702.30 779.51 122.91 o 13 3 0 2001.27 2120.48 68.02 o 15 3 0 430.69 375.04 34.73 o 0 4 0 21905.63 21920.18 568.90 o 2 4 0 12228.12 12451.71 248.74 o 4 4 0 2189.30 2126.01 52.53 o 6 4 0 471.47 483.40 16.35 o 8 4 0 81.51 63.64 9.97 o 10 4 0 256.64 213.55 20.12 o 12 4 0 74.45 78.90 23.59 o 14 4 0 265.05 259.81 27.15 o 1 5 0 542.49 523.71 15.90 o 3 5 0 659.11 626.37 19.54 o 5 5 0 1699.49 1687.20 43.07 o 7 5 0 2519.04 2534.97 80.57 o 9 5 0 1044.52 1226.71 44.06 o 11 5 0 885.45 958.95 50.00 o 13 5 0 590.46 687.68 46.31 o 0 6 0 7934.84 8569.95 558.82 o 2 6 0 3171.42 3275.60 82.48 o 4 6 0 1282.74 1362.50 39.85 o 6 6 0 202.75 191.44 18.50 o 8 6 0 27.96 32.52 13.36 o 10 6 0 38.95 52.57 19.47 o 12 6 0 105.59 73.19 27.16 o 1 7 0 78.89 100.07 14.34 o 3 7 0 269.87 271.74 31.70 o 5 7 0 546.58 554.47 37.60 o 7 7 0 793.39 809.87 57.46 o 9 7 0 522.96 397.94 50.70 o 0 8 0 1681.03 1660.13 232.37 o 2 8 0 1263.87 1216.35 85.19 o 4 8 0 321.07 256.86 33.85 o -18 0 1 57.50 162.04 52.00 o -16 0 1 58.51 66.89 28.05 o -14 0 1 197.33 234.96 37.11 o -12 0 1 910.64 992.48 47.06 o -10 0 1 3838.95 4132.87 158.00 o -8 0 1 6455.23 6572.23 171.26 o -6 0 1 33.40 35.84 18.34 o -4 0 1 2467.03 2336.19 64.63 o -2 0 1 741.93 729.34 16.73 o 0 0 1 4852.09 4592.83 90.49 o 2 0 1 2044.15 1976.30 37.22 o 4 0 1 28223.43 27347.22 594.83 o 6 0 1 7744.05 7705.50 169.71 o 8 0 1 6167.03 6024.99 152.00 o 10 0 1 3587.97 3669.63 115.77 o 12 0 1 1287.76 1290.31 54.43 o 14 0 1 78.85 69.04 19.20 o 16 0 1 90.27 19.42 30.42 o -17 1 1 483.89 402.19 35.96 o -15 1 1 479.85 453.93 31.00 o -13 1 1 64.48 38.89 23.73 o -11 1 1 378.18 392.35 17.70 o -9 1 1 3380.71 3635.48 75.23 o -7 1 1 7050.45 7369.19 138.57 o -5 1 1 3019.20 2841.03 70.59 o -3 1 1 9211.42 8682.77 191.34 o -1 1 1 1211.78 1070.03 26.15 o 1 1 1 376.10 398.44 8.07 o 3 1 1 7740.72 7359.77 197.07 o 5 1 1 4051.69 4231.45 80.75 o 7 1 1 523.13 548.06 12.24 o 9 1 1 394.20 336.58 12.20 o 11 1 1 1671.97 1670.12 51.21 o 13 1 1 1838.26 1991.17 57.47 o 15 1 1 904.67 960.94 36.43 o 17 1 1 389.49 383.86 32.72 o -16 2 1 167.39 165.20 28.51 o -14 2 1 83.01 102.80 15.33 o -12 2 1 719.32 835.63 58.73 o -10 2 1 4104.68 4397.82 96.36 o -8 2 1 2344.09 2302.98 56.50 o -6 2 1 1823.05 1779.19 39.24 o -4 2 1 90.51 73.75 9.84 o -2 2 1 50.75 54.16 9.31 o 0 2 1 1703.61 1639.76 37.80 o 2 2 1 7180.58 6624.36 147.83 o 4 2 1 8007.73 7489.81 194.50 o 6 2 1 11651.06 12117.35 235.54 o 8 2 1 3293.57 3285.80 97.79 o 10 2 1 3077.88 3203.42 74.09 o 12 2 1 1402.92 1401.57 59.12 o 14 2 1 1.96 23.37 16.05 o 16 2 1 0.65 -20.27 20.27 o -15 3 1 205.52 157.99 36.46 o -13 3 1 41.84 27.10 13.11 o -11 3 1 72.88 81.79 12.46 o -9 3 1 3175.35 3464.86 75.46 o -7 3 1 2333.80 2540.24 64.87 o -5 3 1 4357.40 4335.45 71.26 o -3 3 1 3274.99 3227.18 55.14 o -1 3 1 1308.12 1182.33 24.31 o 1 3 1 588.14 469.95 18.41 o 3 3 1 1695.18 1625.80 33.48 o 5 3 1 4355.47 4374.12 74.91 o 7 3 1 7.32 6.62 8.26 o 9 3 1 56.75 62.76 10.91 o 11 3 1 1093.61 1128.65 43.50 o 13 3 1 1605.23 1697.39 44.98 o 15 3 1 390.40 370.75 29.54 o -14 4 1 81.04 98.97 23.15 o -12 4 1 339.70 414.76 48.12 o -10 4 1 2128.62 2229.23 74.54 o -8 4 1 1503.65 1521.88 61.32 o -6 4 1 763.46 726.65 26.00 o -4 4 1 333.97 316.76 13.03 o -2 4 1 84.71 104.41 9.41 o 0 4 1 1262.13 1333.47 34.81 o 2 4 1 2327.38 2218.20 40.41 o 4 4 1 4620.24 4731.71 95.38 o 6 4 1 4985.13 5108.27 95.56 o 8 4 1 1857.95 1837.98 49.24 o 10 4 1 1870.79 1969.65 70.23 o 12 4 1 673.22 641.84 30.50 o 14 4 1 14.29 7.25 21.68 o -13 5 1 13.99 -1.53 23.31 o -11 5 1 86.81 67.77 59.44 o -9 5 1 730.33 702.91 34.53 o -7 5 1 1907.52 1924.04 54.73 o -5 5 1 1136.29 1177.73 30.81 o -3 5 1 2288.84 2350.34 63.72 o -1 5 1 960.52 995.02 38.97 o 1 5 1 273.81 261.81 16.47 o 3 5 1 1598.06 1542.24 57.40 o 5 5 1 526.37 545.88 19.85 o 7 5 1 84.63 87.00 10.56 o 9 5 1 111.95 88.72 14.54 o 11 5 1 531.60 583.07 43.58 o 13 5 1 555.03 496.81 88.35 o -12 6 1 174.71 201.85 51.48 o -10 6 1 577.91 546.56 52.01 o -8 6 1 907.34 985.69 66.24 o -6 6 1 171.31 189.70 19.06 o -4 6 1 236.24 225.72 17.74 o -2 6 1 57.32 56.03 15.65 o 0 6 1 587.56 609.52 56.43 o 2 6 1 713.64 788.41 32.89 o 4 6 1 2292.86 2460.42 68.79 o 6 6 1 1299.48 1498.19 59.84 o 8 6 1 1033.79 1094.53 86.20 o 10 6 1 630.08 597.98 45.53 o 12 6 1 292.72 208.64 34.09 o -9 7 1 281.94 153.51 52.66 o -7 7 1 515.02 548.30 51.86 o -5 7 1 521.28 575.64 36.59 o -3 7 1 713.43 763.41 35.77 o -1 7 1 392.00 493.99 27.19 o 1 7 1 168.15 204.87 23.57 o 3 7 1 354.72 350.62 25.72 o 5 7 1 216.95 203.49 31.67 o 7 7 1 11.17 10.43 23.00 o 9 7 1 34.59 37.91 32.41 o -4 8 1 22.58 42.54 33.40 o -2 8 1 12.65 18.67 24.65 o 0 8 1 160.30 138.55 26.54 o 2 8 1 368.03 365.84 40.27 o -16 0 2 253.86 178.86 40.99 o -14 0 2 61.16 77.89 32.80 o -12 0 2 184.69 195.78 26.08 o -10 0 2 586.84 608.59 44.66 o -8 0 2 1436.17 1275.83 41.86 o -6 0 2 10188.99 10112.75 241.49 o -4 0 2 27698.61 27846.97 681.54 o -2 0 2 1074.28 1040.70 33.67 o 0 0 2 13812.75 12607.23 220.89 o 2 0 2 2763.82 2562.73 44.83 o 4 0 2 82.71 80.72 4.72 o 6 0 2 823.71 885.76 22.46 o 8 0 2 3323.08 3357.69 85.07 o 10 0 2 2810.54 2926.39 80.91 o 12 0 2 3241.41 3337.38 91.10 o 14 0 2 1281.72 1440.19 59.98 o 16 0 2 830.87 756.24 63.86 o -17 1 2 231.05 219.18 30.73 o -15 1 2 1121.31 1159.47 70.64 o -13 1 2 3198.45 3179.97 115.86 o -11 1 2 4495.55 4597.75 126.66 o -9 1 2 1029.01 926.87 27.06 o -7 1 2 316.15 274.13 17.32 o -5 1 2 20.48 29.19 5.63 o -3 1 2 3100.11 3168.30 66.05 o -1 1 2 1725.11 1673.97 28.47 o 1 1 2 9021.82 8528.16 130.26 o 3 1 2 8125.16 7616.80 98.51 o 5 1 2 4953.55 4876.38 59.62 o 7 1 2 5437.15 5362.03 79.93 o 9 1 2 2863.57 3049.24 104.60 o 11 1 2 180.80 181.20 7.61 o 13 1 2 228.79 208.51 38.19 o 15 1 2 96.27 146.87 49.52 o 17 1 2 176.54 152.41 33.28 o -16 2 2 68.32 83.55 70.55 o -14 2 2 308.95 279.79 24.92 o -12 2 2 2.31 4.35 8.14 o -10 2 2 129.71 120.80 8.95 o -8 2 2 1646.96 1582.24 47.86 o -6 2 2 9369.26 9585.45 159.48 o -4 2 2 10611.01 10761.65 186.44 o -2 2 2 7666.97 7371.11 139.88 o 0 2 2 2869.98 2675.41 49.49 o 2 2 2 4341.47 4155.18 71.36 o 4 2 2 77.20 73.48 6.17 o 6 2 2 1330.53 1397.93 59.45 o 8 2 2 1308.42 1381.63 49.73 o 10 2 2 3769.15 3892.40 97.51 o 12 2 2 1871.62 1868.27 49.68 o 14 2 2 1294.52 1397.18 44.97 o 16 2 2 733.07 727.68 79.40 o -15 3 2 470.78 436.15 69.04 o -13 3 2 3060.95 3241.37 94.59 o -11 3 2 2128.28 2251.03 74.40 o -9 3 2 931.73 970.49 24.23 o -7 3 2 454.35 484.54 36.14 o -5 3 2 92.48 113.89 13.39 o -3 3 2 397.15 404.75 13.44 o -1 3 2 3477.30 3471.00 83.63 o 1 3 2 1976.73 1744.12 33.48 o 3 3 2 7071.45 6926.37 115.02 o 5 3 2 3615.41 3535.19 59.97 o 7 3 2 2618.59 2602.64 79.57 o 9 3 2 2882.05 2979.16 65.09 o 11 3 2 4.97 3.96 12.85 o 13 3 2 43.96 42.84 8.90 o 15 3 2 104.86 97.74 19.86 o -14 4 2 141.63 148.01 32.36 o -12 4 2 4.05 6.40 11.46 o -10 4 2 178.11 176.23 14.26 o -8 4 2 826.08 873.95 40.39 o -6 4 2 4238.36 4393.45 87.22 o -4 4 2 5545.14 5785.23 145.31 o -2 4 2 3180.21 3159.79 64.07 o 0 4 2 2280.54 2250.74 59.23 o 2 4 2 1627.20 1620.35 42.73 o 4 4 2 51.39 36.77 10.25 o 6 4 2 518.58 499.50 15.23 o 8 4 2 969.02 1013.92 29.07 o 10 4 2 1982.94 2030.88 52.98 o 12 4 2 1114.83 1218.66 145.31 o 14 4 2 796.39 727.57 83.61 o -13 5 2 1000.90 845.12 127.62 o -11 5 2 1448.97 1408.55 63.26 o -9 5 2 333.07 302.07 38.45 o -7 5 2 159.29 183.01 17.32 o -5 5 2 17.20 -2.04 11.50 o -3 5 2 637.76 633.85 23.07 o -1 5 2 452.74 508.63 21.59 o 1 5 2 2009.76 2060.48 54.50 o 3 5 2 2454.15 2456.99 64.51 o 5 5 2 1738.71 1932.82 48.74 o 7 5 2 1851.28 1913.56 55.21 o 9 5 2 683.10 649.11 30.13 o 11 5 2 52.88 64.71 51.67 o 13 5 2 82.92 87.24 27.39 o -12 6 2 15.46 -34.54 58.47 o -10 6 2 101.70 83.75 37.64 o -8 6 2 369.19 358.92 31.42 o -6 6 2 1268.47 1348.24 88.04 o -4 6 2 2510.44 2673.48 78.62 o -2 6 2 879.09 865.34 31.66 o 0 6 2 1347.52 1418.48 82.28 o 2 6 2 376.49 355.09 24.31 o 4 6 2 4.32 16.11 12.52 o 6 6 2 191.08 207.65 18.48 o 8 6 2 622.61 592.91 38.05 o 10 6 2 598.66 533.79 37.75 o -9 7 2 150.04 151.46 53.72 o -7 7 2 53.43 17.73 32.73 o -5 7 2 2.08 46.23 26.81 o -3 7 2 114.32 144.48 25.98 o -1 7 2 214.73 195.81 20.13 o 1 7 2 581.77 646.70 36.80 o 3 7 2 911.83 981.22 69.31 o 5 7 2 721.49 716.92 44.32 o 7 7 2 530.50 521.29 94.85 o -2 8 2 467.67 383.03 43.00 o 0 8 2 249.08 204.68 29.77 o 2 8 2 159.91 135.93 73.57 o -16 0 3 462.62 398.94 55.67 o -14 0 3 557.39 583.41 62.79 o -12 0 3 299.89 310.14 20.04 o -10 0 3 172.00 209.82 39.92 o -8 0 3 3824.06 3890.53 103.70 o -6 0 3 360.83 429.78 16.11 o -4 0 3 67.57 60.20 6.10 o -2 0 3 2819.48 2828.93 70.03 o 0 0 3 19367.67 19183.59 365.82 o 2 0 3 4470.04 4476.60 188.14 o 4 0 3 6219.24 6039.00 91.84 o 6 0 3 2077.01 2024.44 52.11 o 8 0 3 714.28 719.22 71.31 o 10 0 3 76.48 98.15 30.31 o 12 0 3 66.06 38.84 15.10 o 14 0 3 23.00 38.84 27.83 o 16 0 3 499.04 387.94 49.41 o -17 1 3 3.17 -1.45 23.61 o -15 1 3 118.53 99.30 31.11 o -13 1 3 538.46 569.62 70.23 o -11 1 3 1013.14 1103.70 35.95 o -9 1 3 1443.54 1430.37 34.72 o -7 1 3 5459.64 5584.97 156.61 o -5 1 3 4010.39 3934.04 69.42 o -3 1 3 7883.89 7998.58 124.66 o -1 1 3 14272.73 14723.85 227.01 o 1 1 3 306.24 316.26 7.94 o 3 1 3 1260.22 1387.18 22.05 o 5 1 3 2903.15 3082.94 46.31 o 7 1 3 2048.26 2038.66 33.03 o 9 1 3 1240.43 1235.66 40.73 o 11 1 3 461.34 514.05 16.13 o 13 1 3 449.30 465.82 21.71 o 15 1 3 378.34 325.54 51.67 o -16 2 3 467.22 431.46 35.85 o -14 2 3 553.75 533.12 27.55 o -12 2 3 88.46 100.43 10.40 o -10 2 3 731.00 757.99 26.75 o -8 2 3 1266.92 1288.53 28.84 o -6 2 3 849.11 892.62 27.68 o -4 2 3 200.25 193.27 8.59 o -2 2 3 3663.84 3572.24 63.12 o 0 2 3 7626.20 7390.39 106.30 o 2 2 3 8965.98 8776.68 132.34 o 4 2 3 2191.23 2029.65 32.52 o 6 2 3 2877.94 2917.71 43.14 o 8 2 3 492.73 478.70 12.90 o 10 2 3 21.97 25.27 10.25 o 12 2 3 215.37 203.66 17.26 o 14 2 3 20.26 32.93 16.63 o 16 2 3 224.64 164.74 66.67 o -15 3 3 65.14 51.38 21.63 o -13 3 3 582.20 536.94 30.80 o -11 3 3 351.14 359.92 24.55 o -9 3 3 1880.36 1971.91 45.69 o -7 3 3 2385.77 2466.99 59.57 o -5 3 3 3570.66 3557.87 61.94 o -3 3 3 5061.67 5122.33 98.74 o -1 3 3 5244.96 5393.58 105.75 o 1 3 3 939.93 915.79 17.82 o 3 3 3 1880.38 1938.18 56.06 o 5 3 3 578.73 569.33 22.92 o 7 3 3 2025.05 1934.24 43.51 o 9 3 3 876.14 864.72 34.19 o 11 3 3 219.95 204.03 15.89 o 13 3 3 569.52 605.16 53.18 o 15 3 3 114.45 115.82 23.29 o -14 4 3 363.94 314.92 42.26 o -12 4 3 82.95 88.96 14.80 o -10 4 3 392.24 363.33 21.90 o -8 4 3 800.87 754.67 28.99 o -6 4 3 163.58 146.55 11.96 o -4 4 3 170.76 152.23 13.96 o -2 4 3 1559.05 1584.40 39.55 o 0 4 3 4358.00 4216.30 82.23 o 2 4 3 3771.20 3669.12 145.83 o 4 4 3 1551.23 1547.65 46.43 o 6 4 3 1638.25 1629.15 38.54 o 8 4 3 269.90 287.75 16.69 o 10 4 3 46.32 39.07 13.00 o 12 4 3 76.34 89.11 19.68 o 14 4 3 7.30 -18.08 18.08 o -13 5 3 189.35 212.01 46.54 o -11 5 3 414.39 355.20 34.64 o -9 5 3 512.67 554.78 69.53 o -7 5 3 1770.32 1840.65 72.06 o -5 5 3 1359.16 1375.66 45.41 o -3 5 3 2028.39 2003.40 64.14 o -1 5 3 2506.32 2538.65 58.48 o 1 5 3 70.80 50.69 10.79 o 3 5 3 122.52 111.43 13.05 o 5 5 3 653.09 657.50 23.83 o 7 5 3 610.80 574.22 26.15 o 9 5 3 415.42 408.43 26.53 o 11 5 3 240.74 320.20 42.61 o -10 6 3 89.61 122.85 38.73 o -8 6 3 456.79 403.41 39.81 o -6 6 3 13.18 32.44 18.18 o -4 6 3 74.75 59.95 18.68 o -2 6 3 534.78 534.60 70.93 o 0 6 3 1860.18 2026.89 62.53 o 2 6 3 955.78 934.28 47.78 o 4 6 3 967.43 1041.43 38.22 o 6 6 3 450.65 418.45 26.24 o 8 6 3 190.67 202.07 29.44 o 10 6 3 27.02 -2.11 32.35 o -7 7 3 540.91 433.21 49.35 o -5 7 3 534.41 428.00 67.77 o -3 7 3 654.73 548.22 101.45 o -1 7 3 670.70 663.77 64.30 o 1 7 3 64.04 83.37 30.02 o 3 7 3 51.75 55.88 22.60 o 5 7 3 146.00 111.35 22.24 o 7 7 3 195.77 196.92 33.06 o -16 0 4 3.81 -15.32 47.47 o -14 0 4 593.05 610.60 52.86 o -12 0 4 1636.14 1563.91 66.30 o -10 0 4 5835.57 6353.92 193.85 o -8 0 4 6262.91 6364.74 163.77 o -6 0 4 1496.54 1505.34 68.83 o -4 0 4 4499.25 4436.61 112.75 o -2 0 4 71.01 69.89 14.13 o 0 0 4 104.30 106.86 5.92 o 2 0 4 99.37 124.46 6.48 o 4 0 4 476.58 437.88 12.35 o 6 0 4 2223.86 2269.03 55.45 o 8 0 4 5642.37 5839.19 134.65 o 10 0 4 3899.88 4121.06 153.94 o 12 0 4 2633.66 2750.07 92.56 o 14 0 4 330.55 215.54 34.09 o -15 1 4 782.47 716.80 100.87 o -13 1 4 643.93 582.16 48.76 o -11 1 4 902.64 917.04 34.28 o -9 1 4 4.61 -0.19 7.60 o -7 1 4 2711.74 2749.01 51.54 o -5 1 4 3794.12 3998.95 66.98 o -3 1 4 8229.26 8599.39 135.58 o -1 1 4 7826.58 8169.43 139.05 o 1 1 4 8425.87 8642.57 126.94 o 3 1 4 11110.68 11464.25 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