data_2300496 _cell_angle_alpha 90.000 _cell_angle_beta 102.950 _cell_angle_gamma 90.000 _cell_length_a 18.5880 _cell_length_b 9.5180 _cell_length_c 21.4030 _exptl_crystal_F_000 1652.00 _reflns_d_resolution_high 0.7895 _[local]_cod_data_source_file aj52426-Mosup13.hkl _[local]_cod_data_source_block 6-(Mo) _shelx_title ' test in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 94697.46 102958.20 726.36 o 4 0 0 4746.06 5067.38 44.46 o 6 0 0 2809.93 4291.32 54.11 o 8 0 0 647.41 547.89 11.61 o 10 0 0 77.55 98.05 7.35 o 12 0 0 36.70 67.85 8.92 o 14 0 0 5832.78 5980.59 62.13 o 16 0 0 2609.04 2702.65 56.94 o 18 0 0 770.17 785.75 40.01 o 20 0 0 826.76 890.82 72.16 o 22 0 0 6342.95 6578.33 191.84 o 1 1 0 93655.40 99482.95 502.36 o 2 1 0 89736.23 95123.81 519.53 o 3 1 0 3049.82 3363.55 20.88 o 4 1 0 11233.29 11547.86 64.48 o 5 1 0 4446.77 4815.52 29.48 o 6 1 0 4726.61 4944.24 32.55 o 7 1 0 1074.48 920.08 9.29 o 8 1 0 1634.97 1740.18 14.32 o 9 1 0 15228.48 14960.61 89.97 o 10 1 0 3125.19 3209.69 23.12 o 11 1 0 2365.70 2414.91 20.61 o 12 1 0 9181.74 9587.24 64.28 o 13 1 0 148.50 137.61 7.02 o 14 1 0 2134.78 2014.92 20.19 o 15 1 0 494.93 485.38 14.62 o 16 1 0 272.62 272.78 13.20 o 17 1 0 571.45 648.53 23.76 o 18 1 0 639.04 654.62 31.75 o 19 1 0 1899.49 1868.22 50.14 o 20 1 0 573.99 627.85 36.28 o 21 1 0 4239.06 4178.08 80.57 o 22 1 0 1037.55 998.45 44.94 o 0 2 0 27500.60 28466.02 269.84 o 1 2 0 6094.49 6497.14 41.72 o 2 2 0 58.74 94.45 2.27 o 3 2 0 22043.60 23983.99 129.62 o 4 2 0 49224.59 53903.12 299.64 o 5 2 0 38350.70 41886.77 246.98 o 6 2 0 449.84 521.64 7.41 o 7 2 0 6839.32 6432.33 41.32 o 8 2 0 20905.51 21288.72 133.63 o 9 2 0 31126.58 32446.09 186.54 o 10 2 0 19901.95 19525.35 123.44 o 11 2 0 1497.41 1658.86 16.26 o 12 2 0 390.41 393.64 8.29 o 13 2 0 775.08 814.37 13.41 o 14 2 0 8559.73 8550.70 73.70 o 15 2 0 1765.99 1713.67 25.01 o 16 2 0 1370.34 1306.48 28.73 o 17 2 0 1.09 2.55 16.95 o 18 2 0 2146.24 2313.10 43.65 o 19 2 0 29.90 22.25 23.76 o 20 2 0 6610.94 6394.57 96.59 o 21 2 0 43.01 92.65 30.84 o 22 2 0 2335.46 2244.40 76.66 o 1 3 0 33877.36 35100.61 235.89 o 2 3 0 58.73 72.23 2.86 o 4 3 0 197.81 228.99 5.43 o 5 3 0 4659.92 4035.41 26.53 o 6 3 0 32413.52 34234.98 215.94 o 7 3 0 9714.68 9769.76 67.80 o 8 3 0 41372.27 41363.64 279.79 o 9 3 0 6817.99 6869.48 52.91 o 10 3 0 2876.53 2912.84 24.62 o 11 3 0 309.21 288.82 7.76 o 12 3 0 457.29 515.28 10.78 o 13 3 0 756.19 725.06 15.30 o 14 3 0 530.23 601.97 19.42 o 15 3 0 10.85 7.72 16.06 o 16 3 0 181.28 187.81 19.30 o 17 3 0 18.49 8.47 18.53 o 18 3 0 132.00 111.47 21.31 o 19 3 0 782.96 829.30 30.89 o 20 3 0 155.91 130.91 27.78 o 21 3 0 649.06 587.21 38.50 o 22 3 0 2505.02 2531.15 82.08 o 0 4 0 26263.33 28271.64 270.64 o 1 4 0 4419.34 4523.56 33.80 o 2 4 0 4594.49 4745.77 36.20 o 3 4 0 14958.56 15284.19 91.95 o 4 4 0 18610.65 19601.42 113.12 o 5 4 0 265.17 237.23 5.43 o 6 4 0 52257.54 53849.73 306.18 o 7 4 0 1234.75 1028.49 11.45 o 8 4 0 1889.48 2076.44 17.63 o 9 4 0 11407.66 11485.54 80.84 o 10 4 0 431.52 440.23 10.07 o 11 4 0 2744.76 2636.50 26.86 o 12 4 0 83.40 65.45 12.15 o 13 4 0 1272.35 1267.82 26.58 o 14 4 0 620.10 613.72 23.46 o 15 4 0 132.26 74.97 18.17 o 16 4 0 234.30 242.49 21.14 o 17 4 0 918.73 928.35 30.29 o 18 4 0 607.19 592.83 27.70 o 19 4 0 194.30 154.71 27.20 o 20 4 0 19.37 12.21 25.93 o 21 4 0 180.58 159.91 33.98 o 1 5 0 3275.66 3026.34 25.07 o 2 5 0 25974.88 27526.15 203.17 o 3 5 0 42.48 46.34 4.80 o 4 5 0 10121.16 10537.66 64.00 o 5 5 0 94.46 71.08 4.95 o 6 5 0 96.72 70.04 5.21 o 7 5 0 9341.42 9361.36 59.30 o 8 5 0 1920.71 1920.69 17.22 o 9 5 0 5791.13 5516.81 41.38 o 10 5 0 5697.66 6002.44 64.23 o 11 5 0 630.43 624.67 19.04 o 12 5 0 250.57 276.70 16.40 o 13 5 0 5154.90 5049.41 66.34 o 14 5 0 49.38 25.97 18.13 o 15 5 0 5605.40 5610.77 88.74 o 16 5 0 2047.58 2020.25 42.45 o 17 5 0 1544.85 1545.29 41.50 o 18 5 0 1692.97 1722.24 44.87 o 19 5 0 1446.74 1481.95 46.21 o 20 5 0 71.20 72.04 30.66 o 0 6 0 10193.59 10588.37 107.18 o 1 6 0 129.62 113.27 7.45 o 2 6 0 342.50 347.83 9.44 o 3 6 0 358.10 575.34 11.40 o 4 6 0 1351.45 1459.02 14.90 o 5 6 0 3307.48 3564.82 24.91 o 6 6 0 4766.26 4775.77 32.59 o 7 6 0 16148.44 16003.94 104.84 o 8 6 0 6113.97 5968.93 54.52 o 9 6 0 4093.30 4101.45 53.70 o 10 6 0 61.57 39.87 13.99 o 11 6 0 22.16 19.32 14.37 o 12 6 0 1565.07 1942.09 38.53 o 13 6 0 530.33 544.87 31.55 o 14 6 0 3976.93 4000.16 59.36 o 15 6 0 641.32 799.03 32.11 o 16 6 0 2717.33 2715.81 54.00 o 17 6 0 10.15 -3.91 25.62 o 18 6 0 89.01 147.18 28.25 o 19 6 0 140.46 119.05 29.34 o 1 7 0 60.36 49.85 8.97 o 2 7 0 471.44 413.72 11.48 o 3 7 0 1241.37 1265.93 17.51 o 4 7 0 42.53 69.40 9.60 o 5 7 0 9386.66 9082.68 68.89 o 6 7 0 698.41 742.03 13.47 o 7 7 0 2238.37 2288.04 31.10 o 8 7 0 51.76 36.21 15.31 o 9 7 0 5080.90 4901.59 60.25 o 10 7 0 128.22 128.72 17.84 o 11 7 0 5689.23 5654.41 82.92 o 12 7 0 14.34 9.70 19.41 o 13 7 0 799.26 842.72 32.38 o 14 7 0 314.54 363.98 27.65 o 15 7 0 1614.16 1459.04 58.25 o 16 7 0 147.47 99.67 27.19 o 17 7 0 2610.52 2564.44 56.82 o 18 7 0 136.97 162.98 30.92 o 0 8 0 1017.37 1042.73 23.81 o 1 8 0 255.33 292.12 12.61 o 2 8 0 947.67 950.33 17.65 o 3 8 0 1303.55 1281.92 22.04 o 4 8 0 1280.08 1231.09 22.29 o 5 8 0 1944.33 1932.27 35.28 o 6 8 0 2750.85 2710.34 40.64 o 7 8 0 2231.44 2138.08 44.00 o 8 8 0 18.76 20.51 19.63 o 9 8 0 61.66 46.83 25.26 o 10 8 0 2640.03 2676.05 50.82 o 11 8 0 2707.85 2754.37 52.44 o 12 8 0 1623.23 1640.84 42.40 o 13 8 0 266.56 320.16 28.55 o 14 8 0 2646.78 2596.73 60.76 o 15 8 0 1275.48 1196.44 44.13 o 16 8 0 5254.34 5407.95 123.48 o 17 8 0 2245.26 2452.51 86.73 o 1 9 0 2908.31 2891.99 43.58 o 2 9 0 333.53 345.50 19.23 o 3 9 0 569.04 711.25 23.60 o 4 9 0 310.33 348.20 23.52 o 5 9 0 1859.34 1852.91 40.67 o 6 9 0 22.62 42.68 21.04 o 7 9 0 338.67 295.55 24.79 o 8 9 0 39.63 47.39 23.37 o 9 9 0 595.47 604.34 30.14 o 10 9 0 367.77 380.87 29.59 o 11 9 0 361.52 310.80 31.01 o 12 9 0 98.90 92.73 29.73 o 13 9 0 3319.43 3398.49 74.00 o 14 9 0 329.86 311.48 38.22 o 15 9 0 7266.23 7256.69 121.71 o 0 10 0 10.20 17.93 49.33 o 1 10 0 3506.34 3511.05 58.43 o 2 10 0 326.28 344.85 26.21 o 3 10 0 6938.00 6898.77 86.34 o 4 10 0 61.21 87.58 22.73 o 5 10 0 560.12 540.19 36.16 o 6 10 0 242.33 216.76 28.11 o 7 10 0 483.72 508.16 32.82 o 8 10 0 225.93 245.35 30.29 o 9 10 0 150.43 95.55 32.66 o 10 10 0 51.48 59.13 32.95 o 11 10 0 438.33 392.80 38.50 o 12 10 0 1488.54 1485.04 58.23 o 1 11 0 680.65 686.38 35.73 o 2 11 0 1205.52 1093.56 43.82 o 3 11 0 1236.52 1099.58 64.71 o 4 11 0 540.43 460.96 36.39 o 5 11 0 2120.03 1955.42 56.70 o 6 11 0 507.46 508.68 38.65 o 7 11 0 139.44 171.16 34.92 o 8 11 0 598.11 524.33 41.47 o 9 11 0 664.75 581.20 42.23 o 2 12 0 325.25 354.88 112.23 o -23 0 1 79.70 63.81 46.97 o -21 0 1 295.82 273.85 45.16 o -19 0 1 2373.06 2523.15 81.19 o -17 0 1 6207.02 6232.29 117.05 o -15 0 1 5914.25 5975.89 62.94 o -13 0 1 1208.26 1162.84 19.66 o -11 0 1 11562.36 11406.09 98.04 o -9 0 1 2539.64 2621.24 27.19 o -7 0 1 16426.03 17812.42 158.01 o -5 0 1 141182.30 150705.72 1209.44 o -3 0 1 18057.46 18853.83 157.12 o -1 0 1 1146.31 1145.23 10.21 o 1 0 1 9167.36 9433.96 68.82 o 3 0 1 3904.25 3954.29 32.49 o 5 0 1 1152.07 1132.04 12.96 o 7 0 1 12350.52 12355.28 102.98 o 9 0 1 1482.44 1524.78 19.03 o 11 0 1 26425.56 27014.23 222.22 o 13 0 1 9018.26 9210.98 82.58 o 15 0 1 42.98 50.45 14.99 o 17 0 1 5.62 33.24 25.04 o 19 0 1 3628.59 3553.44 99.11 o 21 0 1 6863.29 6719.78 156.09 o -23 1 1 59.41 70.31 39.75 o -22 1 1 3175.52 3258.99 88.98 o -21 1 1 214.94 258.52 32.13 o -20 1 1 915.12 825.21 34.65 o -19 1 1 453.17 473.08 28.53 o -18 1 1 240.82 212.13 37.05 o -17 1 1 2941.39 2931.70 43.80 o -16 1 1 30.17 49.38 11.07 o -15 1 1 19154.54 19293.14 153.28 o -14 1 1 6761.68 6680.74 46.25 o -13 1 1 6335.80 6332.42 42.10 o -12 1 1 1882.95 1959.12 17.41 o -11 1 1 1546.17 1641.20 15.20 o -10 1 1 5295.38 5664.96 36.68 o -9 1 1 672.66 627.86 9.07 o -8 1 1 8229.33 8350.15 51.64 o -7 1 1 795.50 750.19 7.84 o -6 1 1 95000.89 100827.62 551.11 o -5 1 1 5757.23 5859.31 36.02 o -4 1 1 28261.63 29889.84 176.25 o -3 1 1 1374.53 1516.81 10.74 o -2 1 1 5.13 10.08 1.29 o -1 1 1 8090.82 8527.58 45.54 o 0 1 1 4283.76 4242.43 21.34 o 1 1 1 4149.79 4396.74 24.28 o 2 1 1 1867.74 1867.72 12.12 o 3 1 1 15540.32 16260.04 91.26 o 4 1 1 15035.46 15853.20 91.06 o 5 1 1 25400.03 26726.91 149.80 o 6 1 1 492.51 551.28 7.15 o 7 1 1 3913.14 4335.87 28.48 o 8 1 1 505.26 491.02 7.25 o 9 1 1 18753.42 18986.38 113.12 o 10 1 1 319.93 395.15 7.47 o 11 1 1 17.77 26.40 5.34 o 12 1 1 6237.83 6419.07 42.27 o 13 1 1 8074.79 8210.34 53.68 o 14 1 1 442.25 467.82 11.99 o 15 1 1 3025.20 3098.15 38.10 o 16 1 1 3232.21 3216.76 39.43 o 17 1 1 170.15 164.87 18.60 o 18 1 1 98.75 93.07 22.96 o 19 1 1 1102.88 1164.11 38.27 o 20 1 1 9624.19 9427.17 140.26 o 21 1 1 206.55 217.69 33.13 o 22 1 1 4552.32 4775.34 90.43 o -22 2 1 119.92 99.14 46.93 o -21 2 1 3139.24 3015.23 62.62 o -20 2 1 3016.73 2995.87 59.84 o -19 2 1 253.13 284.92 26.58 o -18 2 1 2890.56 2719.16 46.90 o -17 2 1 2574.72 2591.19 44.41 o -16 2 1 2972.33 3142.07 42.28 o -15 2 1 1898.74 1969.31 28.08 o -14 2 1 11990.76 11955.84 95.72 o -13 2 1 8093.74 8165.40 55.76 o -12 2 1 10583.32 10740.33 66.27 o -11 2 1 80.33 97.88 5.84 o -10 2 1 5229.19 5313.13 38.70 o -9 2 1 9767.66 9633.40 60.95 o -8 2 1 1327.36 1361.16 12.75 o -7 2 1 41680.78 41333.46 244.69 o -6 2 1 1097.80 1078.94 10.09 o -5 2 1 27080.23 27278.17 161.78 o -4 2 1 6118.43 6396.67 40.49 o -3 2 1 3842.47 4145.27 25.09 o -2 2 1 573.22 551.83 5.37 o -1 2 1 8528.88 8807.21 52.61 o 0 2 1 6.01 25.64 2.32 o 1 2 1 3307.24 3460.07 22.27 o 2 2 1 18507.63 19280.89 107.90 o 3 2 1 479.48 479.88 4.98 o 4 2 1 26394.90 27887.61 161.79 o 5 2 1 8966.48 9198.92 55.43 o 6 2 1 61.88 75.46 3.44 o 7 2 1 14674.29 15392.58 91.74 o 8 2 1 3862.15 4444.42 29.12 o 9 2 1 3013.29 3477.93 24.62 o 10 2 1 495.74 478.59 8.78 o 11 2 1 779.51 743.34 10.93 o 12 2 1 2582.69 2496.29 21.04 o 13 2 1 4.50 2.92 8.36 o 14 2 1 1576.86 1521.18 31.25 o 15 2 1 3008.30 3019.61 37.43 o 16 2 1 469.41 436.94 18.97 o 17 2 1 2774.47 2751.39 46.22 o 18 2 1 2965.87 3043.46 56.82 o 19 2 1 852.93 813.32 34.55 o 20 2 1 361.34 386.15 30.59 o 21 2 1 6871.74 7008.08 114.33 o 22 2 1 114.52 98.42 33.58 o -22 3 1 408.55 415.63 43.44 o -21 3 1 670.33 658.79 39.47 o -20 3 1 787.60 804.95 39.67 o -19 3 1 7870.02 7858.38 97.80 o -18 3 1 261.90 281.75 22.49 o -17 3 1 564.67 591.17 29.49 o -16 3 1 69.75 74.69 17.76 o -15 3 1 830.71 879.26 25.81 o -14 3 1 936.27 948.49 20.77 o -13 3 1 8319.20 8131.04 66.02 o -12 3 1 421.64 434.28 9.50 o -11 3 1 11995.45 12420.57 81.68 o -10 3 1 461.55 559.38 9.47 o -9 3 1 6433.15 6473.45 42.87 o -8 3 1 44.39 110.93 5.33 o -7 3 1 3943.44 4175.35 29.14 o -6 3 1 11360.74 11338.62 71.05 o -5 3 1 5707.04 5357.58 33.82 o -4 3 1 10028.14 9666.54 57.93 o -3 3 1 2431.86 2363.24 16.34 o -2 3 1 5013.29 5063.78 31.02 o -1 3 1 17905.49 17900.45 128.13 o 0 3 1 13563.67 13915.77 97.52 o 1 3 1 1202.22 1088.67 11.43 o 2 3 1 33192.48 33661.89 191.13 o 3 3 1 44333.75 45931.22 260.29 o 4 3 1 24636.38 25353.58 145.06 o 5 3 1 17530.50 17787.30 104.61 o 6 3 1 2417.49 2669.68 19.45 o 7 3 1 544.28 733.90 10.67 o 8 3 1 605.74 654.48 11.78 o 9 3 1 3020.81 2873.70 23.74 o 10 3 1 18.59 11.30 6.11 o 11 3 1 6612.80 6677.28 47.67 o 12 3 1 6395.56 6312.09 57.84 o 13 3 1 869.52 842.67 19.67 o 14 3 1 2836.80 2737.25 41.27 o 15 3 1 386.29 436.12 21.42 o 16 3 1 1177.39 1225.79 31.29 o 17 3 1 1752.86 1873.83 39.77 o 18 3 1 105.88 100.62 21.20 o 19 3 1 2209.42 2230.99 45.91 o 20 3 1 831.84 752.01 36.14 o 21 3 1 148.56 130.33 30.02 o 22 3 1 594.43 749.69 111.82 o -21 4 1 2994.31 3014.80 97.84 o -20 4 1 3.97 34.11 25.49 o -19 4 1 684.51 787.65 33.64 o -18 4 1 961.75 934.07 33.98 o -17 4 1 1129.50 1041.46 31.41 o -16 4 1 9027.18 8961.46 105.93 o -15 4 1 274.99 233.99 19.80 o -14 4 1 15133.64 14733.10 151.88 o -13 4 1 213.47 248.67 15.40 o -12 4 1 2484.09 2473.13 32.91 o -11 4 1 151.46 138.08 7.57 o -10 4 1 2106.60 1940.61 17.86 o -9 4 1 295.45 377.14 8.03 o -8 4 1 957.92 892.64 11.11 o -7 4 1 1372.68 1410.17 13.49 o -6 4 1 374.39 372.92 6.62 o -5 4 1 4720.08 4999.09 32.89 o -4 4 1 2950.89 3041.22 20.81 o -3 4 1 6695.70 6300.71 39.66 o -2 4 1 5620.55 5458.64 39.77 o -1 4 1 856.18 883.23 10.82 o 0 4 1 4958.48 5150.77 37.86 o 1 4 1 18784.57 18214.14 131.18 o 2 4 1 9384.28 9336.36 58.38 o 3 4 1 19495.57 18797.00 112.57 o 4 4 1 0.96 5.86 3.70 o 5 4 1 1735.00 1967.18 15.23 o 6 4 1 3879.50 4348.88 29.45 o 7 4 1 5491.43 5195.95 35.77 o 8 4 1 5947.57 5901.54 42.35 o 9 4 1 2134.14 2075.29 20.99 o 10 4 1 5.29 10.01 7.52 o 11 4 1 5215.61 5369.83 52.93 o 12 4 1 9698.55 9624.02 98.05 o 13 4 1 3492.61 3262.96 48.08 o 14 4 1 12352.31 11885.90 132.67 o 15 4 1 3526.71 3460.06 52.55 o 16 4 1 1142.84 1172.84 32.00 o 17 4 1 133.49 126.19 21.64 o 18 4 1 593.74 565.52 27.88 o 19 4 1 26.08 22.51 23.00 o 20 4 1 184.05 169.61 28.18 o 21 4 1 55.04 5.88 32.44 o -21 5 1 735.91 691.25 43.02 o -20 5 1 1182.39 1220.42 45.84 o -19 5 1 5.43 1.72 26.06 o -18 5 1 3164.33 3170.59 59.42 o -17 5 1 823.54 851.02 33.22 o -16 5 1 1734.05 1812.20 53.93 o -15 5 1 17538.13 17088.39 185.62 o -14 5 1 2066.72 2023.89 39.53 o -13 5 1 12000.30 11316.62 114.53 o -12 5 1 11439.93 11371.44 119.43 o -11 5 1 502.26 472.93 17.82 o -10 5 1 1650.45 1730.61 26.52 o -9 5 1 3057.64 3094.75 24.50 o -8 5 1 4944.39 4767.65 33.49 o -7 5 1 1574.27 1524.46 14.88 o -6 5 1 2767.77 2704.65 20.36 o -5 5 1 2168.48 2335.14 18.37 o -4 5 1 676.73 642.89 11.24 o -3 5 1 8280.03 8750.16 59.37 o -2 5 1 2465.73 2552.09 22.83 o -1 5 1 10138.44 10024.00 72.98 o 0 5 1 13847.08 14298.73 99.40 o 1 5 1 10699.97 10913.00 79.01 o 2 5 1 706.91 653.51 10.62 o 3 5 1 2875.53 2764.68 19.31 o 4 5 1 748.66 713.58 9.01 o 5 5 1 1265.76 1372.14 13.36 o 6 5 1 525.26 559.59 9.00 o 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