data_2240904 _cell_angle_alpha 71.241 _cell_angle_beta 86.537 _cell_angle_gamma 86.803 _cell_length_a 8.4096 _cell_length_b 10.9626 _cell_length_c 11.5056 _exptl_crystal_F_000 526.00 _reflns_d_resolution_high 0.7311 _cod_data_source_file sj5468Isup2.hkl _cod_data_source_block I _shelx_title ' 3475 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.96 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0 553.95 747.82 12.16 o 3 0 0 1976.99 1695.52 23.73 o 4 0 0 7847.09 7564.67 204.90 o 5 0 0 1271.12 1210.54 52.48 o 6 0 0 2179.98 1790.91 112.17 o 7 0 0 673.95 725.87 37.32 o 8 0 0 76.66 71.47 13.87 o 9 0 0 243.74 268.56 35.56 o 10 0 0 166.25 179.48 32.36 o -11 1 0 32.80 135.00 51.92 o -10 1 0 86.21 79.17 24.13 o -9 1 0 100.72 110.42 20.87 o -8 1 0 118.25 126.83 17.70 o -7 1 0 9.16 22.18 7.89 o -6 1 0 1.99 -0.15 2.89 o -5 1 0 112.36 128.76 8.09 o -4 1 0 498.36 583.94 15.04 o -3 1 0 49.75 81.94 5.04 o -2 1 0 366.44 221.72 6.85 o 2 1 0 1234.08 1252.57 17.74 o 3 1 0 135.52 90.46 5.14 o 4 1 0 4504.34 4628.34 59.25 o 5 1 0 1264.83 1192.03 31.57 o 6 1 0 1474.62 1478.95 51.27 o 7 1 0 779.26 856.83 42.99 o 8 1 0 1104.00 1038.71 56.57 o 9 1 0 1046.50 1113.71 56.82 o 10 1 0 345.50 423.89 43.24 o -11 2 0 223.37 233.66 67.50 o -10 2 0 343.41 398.56 47.46 o -9 2 0 1366.45 1446.35 63.88 o -8 2 0 2845.27 2952.20 88.85 o -7 2 0 453.05 470.16 29.01 o -6 2 0 1617.22 1694.27 40.94 o -5 2 0 2614.81 2566.71 47.03 o -4 2 0 504.65 405.68 15.81 o -3 2 0 175.62 153.08 7.92 o -2 2 0 2357.26 2239.27 35.84 o -1 2 0 527.02 524.66 15.52 o 0 2 0 229.18 210.85 25.67 o 1 2 0 2732.77 2963.36 44.56 o 2 2 0 1014.88 1129.44 21.41 o 3 2 0 260.98 233.53 8.68 o 4 2 0 252.34 229.18 9.50 o 5 2 0 279.76 249.41 16.19 o 6 2 0 4.30 6.92 6.43 o 7 2 0 2374.29 2447.48 73.08 o 8 2 0 2715.21 2744.31 83.78 o 9 2 0 980.75 957.33 52.86 o 10 2 0 201.77 176.97 29.48 o -10 3 0 173.40 178.64 32.88 o -9 3 0 469.44 427.46 35.61 o -8 3 0 1813.47 2022.95 65.39 o -7 3 0 728.87 757.50 30.49 o -6 3 0 1264.25 1243.00 36.77 o -5 3 0 3445.58 3455.49 57.11 o -4 3 0 5149.16 4869.37 163.19 o -3 3 0 4173.47 4151.15 61.54 o -2 3 0 3741.56 3667.10 77.69 o -1 3 0 3197.91 3241.09 45.59 o 0 3 0 1848.80 1697.89 37.10 o 1 3 0 5839.41 5872.74 59.81 o 2 3 0 1616.18 1609.82 30.71 o 3 3 0 2892.50 2932.69 41.89 o 4 3 0 1383.88 1460.36 63.45 o 5 3 0 204.10 200.44 11.97 o 6 3 0 615.77 630.20 38.82 o 7 3 0 59.81 50.08 13.71 o 8 3 0 113.19 111.52 18.04 o 9 3 0 111.85 91.55 17.21 o 10 3 0 12.27 10.10 20.40 o -9 4 0 3.67 9.15 8.47 o -8 4 0 258.45 254.65 25.39 o -7 4 0 576.36 567.99 28.97 o -6 4 0 9.63 5.77 6.18 o -5 4 0 848.66 835.69 29.98 o -4 4 0 2413.60 2280.28 44.29 o -3 4 0 1846.93 1907.67 49.11 o -2 4 0 1087.05 1016.72 46.72 o -1 4 0 15882.72 17097.87 211.19 o 0 4 0 5267.84 5104.11 62.32 o 1 4 0 5020.82 5168.82 70.78 o 2 4 0 3806.30 3344.32 65.10 o 3 4 0 4082.68 4140.67 66.20 o 4 4 0 17.52 10.12 3.85 o 5 4 0 1842.37 1789.74 47.93 o 6 4 0 1636.81 1601.21 60.26 o 7 4 0 895.08 863.12 50.70 o 8 4 0 98.28 82.93 18.45 o 9 4 0 43.70 52.40 14.53 o 10 4 0 120.82 88.94 22.17 o -9 5 0 422.26 367.81 38.25 o -8 5 0 262.39 244.21 29.30 o -7 5 0 98.02 80.32 14.35 o -6 5 0 517.39 472.77 27.49 o -5 5 0 748.09 740.32 28.47 o -4 5 0 396.28 312.75 19.70 o -3 5 0 338.89 294.98 23.18 o -2 5 0 77.26 70.61 8.64 o -1 5 0 2095.94 2198.84 43.76 o 0 5 0 312.32 322.49 15.07 o 1 5 0 4018.07 4171.97 87.17 o 2 5 0 416.42 387.92 21.17 o 3 5 0 1581.04 1502.12 37.49 o 4 5 0 2918.86 2908.69 70.99 o 5 5 0 2412.27 2436.49 67.36 o 6 5 0 588.83 589.96 37.05 o 7 5 0 1441.59 1406.50 81.75 o 8 5 0 1548.88 1481.91 83.84 o 9 5 0 422.26 519.88 52.62 o 10 5 0 429.12 436.74 89.43 o -9 6 0 459.26 543.93 47.89 o -8 6 0 651.47 593.92 47.32 o -7 6 0 1860.98 1863.57 79.08 o -6 6 0 672.16 676.90 41.67 o -5 6 0 220.30 183.62 15.27 o -4 6 0 114.53 123.39 13.97 o -3 6 0 2694.47 2746.12 77.62 o -2 6 0 1288.17 1234.98 32.05 o -1 6 0 2.53 0.59 2.59 o 0 6 0 160.09 224.92 13.46 o 1 6 0 35.93 48.53 8.60 o 2 6 0 553.02 539.61 26.91 o 3 6 0 632.44 555.57 20.77 o 4 6 0 12.09 9.74 5.92 o 5 6 0 469.79 477.60 30.70 o 6 6 0 169.22 149.34 22.63 o 7 6 0 160.51 199.44 27.56 o 8 6 0 660.78 722.15 74.34 o 9 6 0 209.70 221.21 35.23 o 10 6 0 378.43 380.78 82.50 o -9 7 0 479.85 645.84 73.42 o -8 7 0 506.22 558.24 47.58 o -7 7 0 1071.52 963.09 68.74 o -6 7 0 1445.70 1492.36 67.79 o -5 7 0 1897.06 1893.24 65.98 o -4 7 0 3335.44 3116.20 82.23 o -3 7 0 3899.52 3769.35 97.99 o -2 7 0 2149.65 2333.29 51.29 o -1 7 0 2529.77 2534.21 47.75 o 0 7 0 1235.78 1133.20 42.15 o 1 7 0 1823.36 1849.72 52.05 o 2 7 0 2553.27 2392.45 51.63 o 3 7 0 4813.26 5038.95 96.61 o 4 7 0 1090.72 1117.29 48.31 o 5 7 0 139.40 140.31 23.98 o 6 7 0 335.88 284.28 31.85 o 7 7 0 921.24 962.01 83.95 o 8 7 0 48.92 29.55 18.24 o 9 7 0 14.28 -19.96 19.96 o -9 8 0 27.16 11.54 26.54 o -8 8 0 15.11 16.04 11.78 o -7 8 0 13.70 17.47 15.52 o -6 8 0 65.99 56.70 15.08 o -5 8 0 182.70 183.53 24.31 o -4 8 0 1667.54 1551.07 83.96 o -3 8 0 455.09 414.88 43.23 o -2 8 0 744.63 800.09 45.15 o -1 8 0 429.67 446.34 32.75 o 0 8 0 2548.41 2713.08 94.54 o 1 8 0 1435.18 1372.43 51.90 o 2 8 0 2133.03 2185.63 69.62 o 3 8 0 350.90 347.53 28.68 o 4 8 0 802.14 820.28 45.55 o 5 8 0 1802.58 1980.36 83.36 o 6 8 0 990.15 953.05 132.06 o 7 8 0 877.39 737.89 133.95 o 8 8 0 243.48 289.19 50.44 o -7 9 0 369.20 340.58 44.83 o -6 9 0 278.60 305.34 40.25 o -5 9 0 172.31 141.62 23.25 o -4 9 0 1.77 -6.21 15.34 o -3 9 0 0.32 5.95 9.88 o -2 9 0 70.89 47.34 11.74 o -1 9 0 255.11 222.10 25.42 o 0 9 0 630.67 569.90 45.76 o 1 9 0 50.77 47.41 11.20 o 2 9 0 449.39 467.90 33.42 o 3 9 0 574.74 606.88 39.69 o 4 9 0 1605.65 1671.92 89.19 o 5 9 0 261.41 196.58 38.93 o 6 9 0 808.96 812.35 68.26 o 7 9 0 770.40 672.89 132.81 o 8 9 0 398.32 346.74 78.46 o -6 10 0 712.11 714.07 71.35 o -5 10 0 672.92 666.12 50.68 o -4 10 0 537.40 607.37 53.63 o -3 10 0 225.01 265.50 30.19 o -2 10 0 1002.68 977.92 50.65 o -1 10 0 3225.14 3217.65 124.24 o 0 10 0 1126.76 1141.96 68.81 o 1 10 0 146.61 103.38 20.64 o 2 10 0 620.13 609.99 55.04 o 3 10 0 196.86 201.63 37.74 o 4 10 0 14.73 4.42 11.38 o 5 10 0 51.79 66.69 21.24 o 6 10 0 9.49 -1.98 15.29 o 7 10 0 89.89 36.89 16.76 o -5 11 0 546.49 579.64 49.35 o -4 11 0 663.50 709.57 53.39 o -3 11 0 253.82 249.44 30.86 o -2 11 0 490.26 568.22 41.09 o -1 11 0 1550.75 1493.90 65.36 o 0 11 0 1448.88 1563.39 85.60 o 1 11 0 620.10 638.43 54.70 o 2 11 0 892.02 770.95 80.14 o 3 11 0 549.95 542.63 126.06 o 4 11 0 259.49 278.98 107.89 o 5 11 0 208.28 109.77 61.16 o 6 11 0 436.99 248.66 72.69 o 7 11 0 23.65 65.77 35.77 o -5 12 0 34.19 178.27 61.73 o -4 12 0 32.93 30.49 18.88 o -3 12 0 52.98 52.24 16.69 o -2 12 0 351.27 323.55 32.67 o -1 12 0 398.24 403.95 35.86 o 0 12 0 218.49 253.57 31.64 o 1 12 0 559.92 533.08 69.89 o 2 12 0 472.98 403.60 61.02 o 3 12 0 543.30 497.59 68.95 o 4 12 0 274.12 214.48 78.46 o -3 13 0 57.08 61.31 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