data_2240134 _cell_angle_alpha 95.596 _cell_angle_beta 91.497 _cell_angle_gamma 118.728 _cell_length_a 10.7381 _cell_length_b 10.7477 _cell_length_c 13.5585 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8086 _[local]_cod_data_source_file wm5040Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.18 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 5906.78 5767.71 111.35 o 2 0 0 20649.64 20306.25 379.70 o 3 0 0 15416.61 15502.68 209.61 o 4 0 0 13519.62 13052.94 182.36 o 5 0 0 24.97 34.83 6.71 o 6 0 0 1410.99 1462.60 37.74 o 7 0 0 711.72 669.51 25.17 o 8 0 0 516.62 512.01 45.66 o 9 0 0 140.74 124.86 25.16 o 10 0 0 1489.59 1485.72 76.87 o 11 0 0 522.16 446.79 50.78 o -12 1 0 139.40 114.61 29.82 o -11 1 0 384.76 364.33 44.73 o -10 1 0 224.90 190.55 32.61 o -9 1 0 47.30 40.53 15.84 o -8 1 0 385.30 363.52 21.54 o -7 1 0 63.77 60.30 9.54 o -6 1 0 744.79 683.88 23.68 o -5 1 0 989.54 1008.79 27.39 o -4 1 0 4386.13 4382.42 70.95 o -3 1 0 1012.93 1102.61 65.69 o -2 1 0 963.80 1154.94 30.75 o -1 1 0 6638.96 7040.52 132.78 o 0 1 0 5503.91 5721.59 109.48 o 1 1 0 278.46 233.88 12.58 o 2 1 0 2340.63 2383.05 53.34 o 3 1 0 5499.28 5540.94 91.01 o 4 1 0 6757.90 6990.15 105.40 o 5 1 0 7.16 3.18 3.53 o 6 1 0 2756.68 2693.31 88.52 o 7 1 0 1915.81 1876.14 75.94 o 8 1 0 0.65 23.76 13.04 o 9 1 0 688.39 642.46 55.91 o 10 1 0 1244.07 1207.12 71.28 o 11 1 0 235.13 257.17 41.46 o -12 2 0 118.13 99.23 27.02 o -11 2 0 464.13 443.06 47.99 o -10 2 0 138.81 219.90 33.08 o -9 2 0 39.35 44.73 10.28 o -8 2 0 75.27 95.02 12.76 o -7 2 0 827.81 828.20 28.64 o -6 2 0 392.71 451.41 19.73 o -5 2 0 3.82 8.10 3.78 o -4 2 0 2777.73 2747.19 121.36 o -3 2 0 1721.54 1727.98 45.66 o -2 2 0 19983.00 20399.90 378.30 o -1 2 0 964.52 976.04 26.56 o 0 2 0 0.61 -0.70 1.98 o 1 2 0 2389.99 2351.16 43.30 o 2 2 0 178.75 214.62 17.70 o 3 2 0 4703.12 4900.41 189.38 o 4 2 0 53.05 42.46 8.40 o 5 2 0 58.07 59.17 14.91 o 6 2 0 511.49 466.82 41.93 o 7 2 0 425.25 452.84 44.73 o 8 2 0 253.68 216.17 33.08 o 9 2 0 825.45 836.27 58.24 o 10 2 0 308.75 345.22 47.05 o -12 3 0 986.50 1049.18 65.69 o -11 3 0 1613.05 1751.74 82.00 o -10 3 0 1.19 6.59 7.83 o -9 3 0 113.49 98.11 13.97 o -8 3 0 991.60 959.06 60.10 o -7 3 0 1209.76 1134.91 34.59 o -6 3 0 282.99 281.68 18.11 o -5 3 0 429.68 403.93 16.91 o -4 3 0 9407.44 9098.68 132.89 o -3 3 0 1810.95 1994.47 51.71 o -2 3 0 3717.76 3826.82 83.39 o -1 3 0 17095.20 18575.01 350.81 o 0 3 0 746.42 718.34 28.19 o 1 3 0 2576.88 2613.91 62.66 o 2 3 0 2131.16 2323.65 49.72 o 3 3 0 544.29 555.41 23.18 o 4 3 0 210.97 177.95 17.09 o 5 3 0 2.30 13.55 7.22 o 6 3 0 193.79 177.04 28.42 o 7 3 0 58.43 40.53 16.31 o 8 3 0 0.02 7.92 13.98 o 9 3 0 59.86 34.94 19.10 o -13 4 0 24.49 24.23 19.57 o -12 4 0 776.20 793.88 55.44 o -11 4 0 1065.88 1065.26 41.56 o -10 4 0 2.05 -5.87 7.08 o -9 4 0 565.99 588.83 50.32 o -8 4 0 2808.08 2761.35 63.23 o -7 4 0 1093.88 1046.24 37.27 o -6 4 0 90.69 91.49 10.74 o -5 4 0 3521.57 3251.73 61.00 o -4 4 0 2210.50 2262.36 61.50 o -3 4 0 2501.01 2571.71 64.76 o -2 4 0 2046.48 1976.77 53.58 o -1 4 0 5830.11 6027.81 95.58 o 0 4 0 1313.61 1331.98 33.08 o 1 4 0 1687.44 1676.41 40.50 o 2 4 0 5717.10 5793.49 102.08 o 3 4 0 4095.83 4119.88 83.00 o 4 4 0 144.77 161.33 17.93 o 5 4 0 18.05 19.88 10.02 o 6 4 0 2520.58 2475.27 96.90 o 7 4 0 329.85 299.10 40.07 o 8 4 0 13.62 36.34 18.64 o 9 4 0 121.95 115.54 30.28 o -13 5 0 7.84 53.11 20.50 o -12 5 0 549.21 518.36 39.60 o -11 5 0 202.09 221.87 22.52 o -10 5 0 53.49 46.67 13.28 o -9 5 0 587.07 568.14 29.66 o -8 5 0 852.65 893.36 42.40 o -7 5 0 101.12 78.94 11.14 o -6 5 0 1343.91 1469.22 38.39 o -5 5 0 2582.24 2533.71 76.87 o -4 5 0 7172.15 7437.92 159.80 o -3 5 0 1069.37 1237.40 41.93 o -2 5 0 5314.54 5438.79 123.93 o -1 5 0 2069.53 1976.07 44.67 o 0 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21.23 -3.26 14.91 o -10 9 0 483.83 612.64 58.24 o -9 9 0 487.90 532.51 52.18 o -8 9 0 107.90 118.80 24.69 o -7 9 0 532.46 524.96 28.42 o -6 9 0 923.84 938.29 35.08 o -5 9 0 82.42 83.61 12.98 o -4 9 0 308.91 327.17 23.22 o -3 9 0 1483.55 1461.46 36.32 o -2 9 0 83.49 90.72 16.54 o -1 9 0 32.86 39.13 10.87 o 0 9 0 7.29 7.73 8.16 o 1 9 0 1877.26 1872.54 60.61 o 2 9 0 45.69 35.35 20.03 o 3 9 0 366.02 328.06 31.46 o 4 9 0 544.70 486.67 39.86 o -12 10 0 145.73 104.36 27.49 o -11 10 0 496.23 573.98 58.70 o -10 10 0 381.07 351.28 45.66 o -9 10 0 266.21 314.01 42.40 o -8 10 0 52.52 33.08 16.31 o -7 10 0 669.88 747.29 50.78 o -6 10 0 514.95 559.53 49.38 o -5 10 0 44.61 41.52 10.81 o -4 10 0 384.26 430.71 24.12 o -3 10 0 740.90 827.31 70.58 o -2 10 0 513.86 583.43 78.04 o -1 10 0 18.45 17.34 10.19 o 0 10 0 256.64 300.35 63.83 o 1 10 0 920.27 813.23 41.34 o 2 10 0 723.65 689.98 64.29 o -11 11 0 17.24 30.75 20.03 o -10 11 0 272.59 287.45 43.33 o -9 11 0 5.43 31.21 17.24 o -8 11 0 348.44 362.46 44.26 o -7 11 0 75.86 76.87 22.36 o -6 11 0 116.58 118.80 25.16 o -5 11 0 35.77 23.27 10.72 o -4 11 0 24.65 48.92 19.57 o -3 11 0 104.98 134.18 28.42 o -2 11 0 47.41 52.86 24.46 o -1 11 0 243.42 243.49 40.53 o 0 11 0 336.22 369.45 45.66 o 1 11 0 33.49 41.00 21.43 o -10 12 0 501.17 553.01 58.70 o -9 12 0 75.42 39.60 20.97 o -8 12 0 400.97 434.21 48.92 o -7 12 0 120.24 146.76 29.35 o -6 12 0 74.97 86.19 26.09 o -5 12 0 17.21 0.93 14.91 o -4 12 0 180.44 199.87 36.34 o -8 13 0 451.25 519.00 55.44 o -7 13 0 137.02 175.17 36.81 o -6 13 0 29.13 43.79 21.90 o 4 -13 1 600.14 609.38 64.76 o 5 -13 1 135.66 138.84 34.01 o 6 -13 1 404.46 454.24 56.84 o 7 -13 1 599.26 602.86 66.62 o 8 -13 1 11.38 -4.66 15.84 o 1 -12 1 21.95 12.58 18.17 o 2 -12 1 225.25 229.68 40.07 o 3 -12 1 544.88 659.70 64.76 o 4 -12 1 530.46 530.18 57.77 o 5 -12 1 72.58 80.60 27.02 o 6 -12 1 672.74 723.06 68.02 o 7 -12 1 768.10 816.24 54.97 o 8 -12 1 97.60 132.78 28.42 o 9 -12 1 618.52 592.15 59.17 o 10 -12 1 489.62 531.11 57.77 o -1 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