data_2240503 _cell_angle_alpha 79.708 _cell_angle_beta 85.771 _cell_angle_gamma 89.944 _cell_length_a 9.5585 _cell_length_b 14.7675 _cell_length_c 22.6079 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file xu5839Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' kat1_twin1_hklf4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.39 _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 0 0 5 55926.00 25239.07 34.89 o 0 0 6 279.40 379.31 11.12 o 0 0 7 9325.58 10174.31 22.50 o 0 0 8 18002.09 17884.01 34.35 o 0 0 9 4460.98 4288.52 20.60 o 0 0 10 78702.12 82899.57 106.66 o 0 0 11 7022.52 6803.39 27.66 o 0 0 12 84297.02 90189.90 104.63 o 0 0 13 18189.33 17895.17 44.52 o 0 0 14 21553.46 21668.09 51.79 o 0 0 15 19644.67 19934.64 52.05 o 0 0 16 2264.88 2065.05 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o -7 11 17 226.26 239.47 80.47 o 7 -11 -16 1129.63 760.75 82.22 o 7 -11 -15 580.58 617.81 80.97 o -7 11 14 1325.09 1564.43 80.95 o -7 11 13 1486.49 1755.36 82.22 o -7 11 12 4101.14 3654.42 63.38 o 7 -11 -11 5489.15 5645.25 114.44 o -7 11 11 8439.49 8533.49 77.28 o 7 -11 -10 371.63 425.78 82.32 o -7 11 10 665.61 993.56 60.38 o 7 -11 -9 1027.57 820.47 79.85 o -7 11 9 2342.22 2609.19 65.48 o 7 -11 -8 247.59 128.72 80.37 o -7 11 8 284.33 518.99 60.74 o 7 -11 -7 121.88 111.81 79.12 o -7 11 7 703.51 685.63 74.28 o 7 -11 -6 781.41 617.89 74.35 o -7 11 6 797.06 881.45 77.41 o 7 -11 -5 395.49 441.37 79.53 o -7 11 5 1005.38 940.93 77.58 o 7 -11 -4 16.34 -15.13 68.57 o -7 11 4 1561.59 1874.48 82.78 o 7 -11 -3 2323.06 2018.28 83.89 o -7 11 3 3299.98 3501.34 91.64 o 7 -11 -2 270.12 333.22 75.68 o -7 11 2 2335.40 2692.30 92.45 o 7 -11 -1 3505.95 3218.83 86.69 o -7 11 1 6295.95 6171.93 107.94 o 7 -11 0 536.27 407.23 69.86 o -7 11 0 838.71 1018.61 93.45 o 7 -11 1 2405.90 2198.75 81.20 o -7 11 -1 6324.82 6148.29 115.79 o 7 -11 2 2287.16 2164.65 77.46 o -7 11 -2 2383.88 2447.47 103.93 o 7 -11 3 1187.22 1078.29 72.06 o -7 11 -3 4647.87 4346.63 116.26 o 7 -11 4 2790.98 2727.97 79.69 o -7 11 -4 3299.19 3169.26 117.55 o 7 -11 5 48.79 13.16 66.60 o -7 11 -5 564.85 651.96 116.17 o 7 -11 6 697.21 688.88 67.62 o 7 -11 6 846.28 653.98 71.38 o 7 -11 7 94.56 149.59 67.00 o 7 -11 7 984.78 706.91 74.91 o 7 -11 8 444.58 448.20 66.26 o 7 -11 8 445.35 398.94 74.96 o 7 -11 9 532.80 665.53 66.64 o 7 -11 9 1962.75 1984.46 82.27 o 7 -11 10 678.09 777.75 65.00 o 7 -11 10 707.69 664.08 82.46 o 7 -11 11 2289.28 2223.31 89.91 o 7 -11 12 778.23 735.13 88.72 o -7 11 -13 2875.39 3055.63 186.56 o -7 11 -14 3340.28 3348.14 199.19 o -7 11 -15 106.72 -43.02 140.93 o -7 10 19 2035.90 2085.32 115.53 o 7 -10 -18 700.91 948.82 77.64 o 7 -10 -17 880.43 814.12 78.01 o 7 -10 -16 732.53 783.33 76.43 o -7 10 15 201.89 351.39 74.28 o 7 -10 -14 1708.28 1751.59 79.74 o 7 -10 -13 483.98 703.65 76.04 o 7 -10 -12 969.91 951.66 88.79 o -7 10 12 1554.40 1371.36 99.18 o 7 -10 -11 46.01 100.60 85.46 o -7 10 11 47.90 115.96 58.35 o 7 -10 -10 100.20 258.48 81.09 o -7 10 10 155.81 81.71 57.31 o 7 -10 -9 19.86 39.57 73.71 o -7 10 9 1408.57 1483.44 60.20 o 7 -10 -8 2298.90 1977.01 84.00 o -7 10 8 2575.78 2540.33 65.06 o 7 -10 -7 114.40 87.93 77.00 o -7 10 7 1092.77 1385.13 62.88 o 7 -10 -6 884.08 720.45 74.79 o -7 10 6 912.17 1017.63 74.91 o 7 -10 -5 28.17 57.20 73.32 o -7 10 5 30.39 46.97 73.54 o 7 -10 -4 317.35 360.31 68.11 o -7 10 4 1056.88 1054.54 79.19 o 7 -10 -3 233.02 117.63 72.67 o -7 10 3 537.28 687.91 78.32 o 7 -10 -2 437.28 557.19 67.81 o -7 10 2 1053.52 1251.14 81.71 o 7 -10 -1 1940.45 1857.92 75.81 o -7 10 1 2896.03 2881.52 92.08 o 7 -10 0 51.43 101.29 65.02 o -7 10 0 1851.68 2136.81 92.66 o 7 -10 1 2697.50 2812.92 78.97 o 7 -10 2 1121.70 1144.51 70.10 o -7 10 -2 1948.63 2105.25 100.21 o 7 -10 3 18.89 72.46 63.77 o -7 10 -3 1432.04 1506.10 102.66 o 7 -10 4 613.07 621.90 66.20 o -7 10 -4 667.31 685.95 103.70 o 7 -10 5 38.14 -19.00 63.59 o 7 -10 5 94.52 114.42 64.82 o 7 -10 6 199.74 143.63 63.74 o 7 -10 6 808.91 693.33 69.31 o 7 -10 7 876.15 660.57 67.56 o 7 -10 7 1001.09 973.64 69.79 o 7 -10 8 63.08 1.76 59.89 o 7 -10 8 208.05 305.41 72.97 o 7 -10 9 634.05 647.58 63.01 o 7 -10 9 669.59 783.90 74.33 o 7 -10 10 63.95 -8.80 60.92 o 7 -10 10 1024.32 948.10 76.07 o 7 -10 11 1671.49 1559.21 70.08 o 7 -10 11 2658.16 2802.59 84.36 o 7 -10 12 726.55 829.16 83.32 o -7 10 -13 1473.90 1391.82 164.57 o -7 10 -14 346.96 428.34 171.97 o -7 10 -15 233.91 448.06 184.45 o -7 10 -16 596.35 904.69 198.21 o -7 9 20 105.83 324.58 106.56 o -7 9 19 488.43 617.86 104.60 o -7 9 18 538.94 395.64 102.85 o -7 9 17 473.16 387.65 101.58 o 7 -9 -16 1856.78 2096.07 75.30 o -7 9 15 1922.84 2219.44 74.10 o 7 -9 -14 6.92 -25.84 75.55 o -7 9 14 411.46 445.13 94.59 o 7 -9 -13 1283.04 1307.00 86.52 o -7 9 13 2640.41 2662.83 101.33 o 7 -9 -12 317.03 195.92 80.24 o -7 9 12 519.88 862.03 93.95 o 7 -9 -11 1641.30 1707.95 87.24 o -7 9 11 3821.63 4149.15 108.86 o 7 -9 -10 949.37 1034.17 78.52 o -7 9 10 1036.14 1485.07 98.26 o 7 -9 -9 1382.43 1323.60 78.27 o -7 9 9 2572.15 2888.94 63.11 o 7 -9 -8 2.10 42.64 76.63 o -7 9 8 806.53 809.18 56.86 o 7 -9 -7 1274.51 1279.70 79.67 o -7 9 7 1727.07 1691.17 60.27 o 7 -9 -6 51.20 155.50 65.98 o -7 9 6 317.18 545.97 58.36 o 7 -9 -5 1016.51 926.78 77.38 o -7 9 5 2506.58 2711.98 81.42 o 7 -9 -4 715.16 606.78 68.71 o -7 9 4 733.88 1070.16 75.38 o 7 -9 -3 1909.07 1802.09 78.90 o -7 9 3 5872.14 6495.21 92.52 o 7 -9 -2 2369.55 2019.04 41.41 o -7 9 2 2397.29 2311.58 83.44 o 7 -9 -1 2085.71 1751.80 72.76 o -7 9 1 7103.82 7596.09 102.68 o 7 -9 0 3365.32 3007.09 77.30 o -7 9 0 3605.34 3853.98 92.30 o 7 -9 1 349.16 349.07 64.27 o -7 9 -1 1540.53 1628.44 88.79 o 7 -9 2 1274.97 1047.70 67.10 o -7 9 -2 1612.39 1711.55 94.92 o 7 -9 3 38.55 37.98 61.11 o -7 9 -3 560.63 758.63 94.31 o 7 -9 4 158.91 -0.72 61.43 o 7 -9 4 160.38 278.95 59.43 o 7 -9 5 235.75 324.21 63.79 o 7 -9 5 1378.14 1361.47 63.18 o 7 -9 6 241.31 187.41 61.25 o 7 -9 6 320.52 233.64 63.34 o 7 -9 7 840.53 741.52 63.97 o 7 -9 7 3199.83 3122.43 74.46 o 7 -9 8 2469.41 2197.65 72.49 o 7 -9 8 2864.31 2789.83 71.61 o 7 -9 9 837.56 803.93 66.19 o 7 -9 9 4794.37 4773.70 81.18 o 7 -9 10 5166.11 4709.65 82.33 o 7 -9 10 7558.04 7691.91 92.98 o 7 -9 11 76.15 46.55 54.94 o 7 -9 11 877.56 926.69 75.60 o -7 9 -12 3197.96 3749.93 156.34 o -7 9 -13 382.12 511.16 154.56 o -7 9 -14 1263.22 1658.86 167.71 o -7 9 -15 514.06 490.91 174.51 o -7 9 -16 348.78 40.76 195.93 o -7 9 -17 417.12 487.11 195.30 o -7 9 -18 515.74 422.37 155.22 o -7 8 21 346.14 656.70 109.22 o -7 8 20 2557.12 2717.45 116.14 o -7 8 19 877.35 1023.72 105.49 o -7 8 18 2289.21 2350.32 107.98 o -7 8 17 886.54 1063.31 99.79 o -7 8 16 1763.52 1750.84 99.60 o -7 8 15 81.21 226.47 90.88 o 7 -8 -14 393.35 514.79 66.52 o 7 -8 -13 1114.09 1260.49 82.46 o -7 8 13 1610.26 1688.65 92.52 o 7 -8 -12 1687.17 1780.26 69.93 o 7 -8 -11 792.72 753.51 80.14 o -7 8 11 807.94 1058.12 95.36 o 7 -8 -10 433.27 444.88 77.39 o -7 8 10 590.62 643.34 92.13 o 7 -8 -9 489.76 947.63 66.48 o 7 -8 -8 2025.99 1892.95 78.27 o -7 8 8 4512.96 5053.54 69.36 o 7 -8 -7 2135.08 1798.31 76.30 o -7 8 7 2137.02 2079.90 60.65 o 7 -8 -6 991.56 928.59 76.65 o -7 8 6 1622.69 1609.06 59.08 o 7 -8 -5 82.20 79.09 64.10 o -7 8 5 83.73 230.95 55.95 o 7 -8 -4 80.44 185.56 70.33 o -7 8 4 1680.31 1930.36 60.84 o -7 8 3 2313.91 2341.17 47.68 o -7 8 3 2741.34 2996.15 81.94 o -7 8 2 16.80 6.15 38.30 o -7 8 2 544.74 1031.73 78.85 o -7 8 1 2144.32 1988.04 36.23 o -7 8 1 2662.71 2589.26 84.84 o 7 -8 0 28.88 21.09 20.29 o -7 8 0 203.25 133.49 77.84 o 7 -8 1 1221.70 1039.80 67.88 o -7 8 -1 2233.96 2074.78 87.99 o 7 -8 2 18.36 -61.43 61.43 o -7 8 -2 1182.31 1434.82 86.54 o 7 -8 3 1645.39 1632.87 67.30 o 7 -8 3 1855.21 1664.38 59.24 o 7 -8 4 13.23 24.01 57.46 o 7 -8 4 1365.76 1304.47 59.92 o 7 -8 5 2352.60 2202.20 69.03 o 7 -8 5 2470.16 2672.78 64.93 o 7 -8 6 239.00 215.76 60.25 o 7 -8 6 1710.27 1621.29 63.34 o 7 -8 7 1886.51 1830.27 67.56 o 7 -8 7 2375.71 2111.34 65.81 o 7 -8 8 197.48 112.96 59.40 o 7 -8 8 380.25 289.28 65.06 o 7 -8 9 1187.30 1276.47 64.34 o 7 -8 9 1952.90 2080.33 71.67 o 7 -8 10 352.63 377.61 57.13 o 7 -8 10 373.57 372.66 69.46 o 7 -8 11 22.99 26.26 52.92 o -7 8 -11 385.05 547.42 130.54 o -7 8 -12 863.04 795.72 136.73 o -7 8 -13 2029.44 1915.94 159.97 o -7 8 -14 1378.17 1417.12 172.40 o -7 8 -15 3296.63 2875.49 184.93 o -7 8 -16 520.82 857.92 182.11 o -7 8 -17 1263.17 1414.30 193.63 o -7 8 -18 278.41 555.75 202.80 o -7 8 -19 500.25 773.09 214.48 o -7 7 22 41.07 91.05 108.14 o -7 7 21 52.05 182.45 106.64 o -7 7 20 94.19 111.03 100.08 o -7 7 19 429.77 475.32 99.71 o -7 7 18 1230.04 1160.43 100.91 o -7 7 17 2253.32 2179.06 103.09 o -7 7 16 1060.96 1169.65 96.96 o -7 7 15 3293.75 3658.17 101.38 o -7 7 14 633.66 537.35 89.31 o -7 7 13 3752.54 4018.60 102.01 o -7 7 12 1579.22 1448.31 88.84 o 7 -7 -11 823.14 946.98 62.93 o 7 -7 -10 485.22 470.40 61.79 o 7 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1977.29 62.23 o 7 -7 8 3573.45 3551.29 69.73 o 7 -7 9 850.52 838.27 47.87 o -7 7 -10 3220.79 3553.82 136.19 o -7 7 -11 493.39 530.47 122.88 o -7 7 -12 1811.41 1844.25 145.46 o -7 7 -13 637.02 626.64 147.84 o -7 7 -14 494.30 865.51 147.32 o -7 7 -15 176.88 715.96 159.86 o -7 7 -16 1062.19 1209.54 172.33 o -7 7 -17 503.04 571.09 178.93 o -7 7 -18 1827.17 1747.98 193.07 o -7 7 -19 385.87 1079.16 201.82 o -7 7 -20 1660.50 2180.46 218.58 o -7 6 22 1020.63 1195.15 112.58 o -7 6 21 140.99 211.33 103.69 o -7 6 20 1067.97 1060.68 106.55 o -7 6 19 1909.23 2133.94 107.13 o -7 6 18 2936.94 3207.53 106.35 o -7 6 17 3358.63 3395.52 105.79 o -7 6 16 2135.73 2281.76 97.82 o -7 6 15 609.40 811.62 91.16 o -7 6 14 784.13 937.74 89.30 o -7 6 13 95.24 187.63 83.30 o -7 6 12 1335.62 1562.71 86.67 o -7 6 11 1575.61 1723.33 85.56 o -7 6 10 156.32 76.01 79.62 o -7 6 9 1163.67 1399.44 85.27 o -7 6 8 2632.61 2856.44 62.88 o -7 6 7 14957.25 14081.65 87.29 o 7 -6 -6 0.26 151.39 66.75 o -7 6 6 7275.80 8543.96 112.48 o -7 6 5 12111.42 12200.32 64.58 o 7 -6 -4 139.28 97.26 39.91 o -7 6 4 1239.73 1249.44 54.78 o -7 6 3 1018.71 850.72 32.28 o -7 6 3 1044.18 1066.75 56.10 o -7 6 2 10.00 -16.86 27.86 o -7 6 2 157.24 191.39 56.12 o -7 6 1 23.08 -0.65 25.54 o -7 6 1 44.10 51.72 72.87 o -7 6 0 9.28 16.76 24.02 o 7 -6 0 22.94 86.84 45.46 o -7 6 -1 442.42 404.56 21.00 o 7 -6 1 3496.61 3711.29 54.99 o 7 -6 2 4024.07 3890.08 22.79 o 7 -6 2 4037.55 4052.18 56.60 o 7 -6 3 2534.07 2232.67 15.28 o 7 -6 3 6732.94 6888.90 62.78 o 7 -6 4 1661.16 1442.07 61.13 o 7 -6 4 4165.63 4076.03 59.76 o 7 -6 5 11289.83 11327.18 93.76 o 7 -6 5 16601.66 16712.37 84.42 o 7 -6 6 403.79 536.34 55.56 o 7 -6 6 1630.01 1745.02 59.38 o 7 -6 7 5063.43 5037.02 69.08 o -7 6 -8 948.71 759.99 106.52 o -7 6 -9 438.37 402.94 105.26 o -7 6 -10 327.57 156.58 113.95 o -7 6 -11 49.68 557.81 127.24 o -7 6 -12 431.98 848.05 128.24 o -7 6 -13 2070.19 1851.52 142.55 o -7 6 -14 4955.41 5864.65 169.02 o -7 6 -15 2292.59 2060.59 158.45 o -7 6 -16 1488.04 1479.64 164.99 o -7 6 -17 2758.48 3134.58 184.46 o -7 6 -18 1591.19 1439.33 183.69 o -7 6 -19 763.39 528.79 189.22 o -7 6 -20 618.18 810.56 201.63 o -7 6 -21 58.80 -211.61 211.61 o -7 5 22 304.25 280.81 108.74 o -7 5 21 213.01 360.28 104.73 o -7 5 20 1138.75 958.93 104.91 o -7 5 19 1567.66 1599.92 104.37 o -7 5 18 466.98 516.44 95.46 o -7 5 17 4236.55 4266.97 107.46 o -7 5 16 1110.62 1260.80 92.04 o -7 5 15 1346.50 1426.92 92.08 o -7 5 14 844.49 1157.70 86.47 o -7 5 13 282.54 356.24 81.26 o -7 5 12 22.10 255.94 80.69 o -7 5 11 435.53 124.89 78.05 o -7 5 10 200.72 162.36 75.95 o -7 5 9 729.25 864.95 77.94 o -7 5 8 207.35 314.68 75.62 o -7 5 7 4402.11 4653.22 94.34 o -7 5 6 4684.53 4694.03 92.80 o -7 5 5 3349.01 3504.01 89.89 o -7 5 4 2065.73 1740.29 64.46 o -7 5 4 2295.73 2176.44 57.34 o -7 5 3 529.06 505.77 62.55 o -7 5 3 1854.30 1814.85 55.34 o -7 5 2 959.51 864.47 59.25 o 7 -5 -2 1285.04 1125.99 39.33 o -7 5 1 82.00 34.49 48.89 o 7 -5 -1 103.86 136.04 42.67 o -7 5 0 29.96 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97.66 o -10 5 7 631.49 879.03 77.44 o -10 5 6 88.00 29.82 87.74 o -10 5 6 171.23 651.60 74.67 o -10 5 5 817.91 562.94 87.43 o -10 5 5 1228.96 1333.61 76.61 o -10 5 4 85.23 172.39 78.77 o -10 5 4 98.38 138.88 73.96 o -10 5 3 67.42 45.67 70.04 o -10 5 3 160.57 109.41 77.20 o -10 5 2 208.61 150.13 64.56 o -10 5 2 642.01 830.39 109.79 o -10 5 1 299.66 338.38 100.20 o -10 5 0 595.10 910.29 109.19 o -10 5 -1 441.10 982.04 111.31 o -10 5 -2 463.06 741.87 108.46 o -10 5 -3 666.77 416.29 114.33 o -10 5 -4 148.59 105.58 112.17 o -10 5 -5 232.07 687.46 121.31 o -10 5 -6 537.67 651.63 117.19 o -10 5 -7 575.42 630.91 129.12 o -10 5 -8 124.62 224.66 129.26 o -10 5 -9 14.07 -134.03 134.03 o -10 5 -10 185.42 80.44 150.08 o -10 5 -11 485.19 377.40 148.02 o -10 5 -12 281.92 308.89 144.92 o -10 5 -13 962.50 990.12 163.90 o -10 5 -14 109.94 29.35 177.80 o -10 5 -15 180.35 626.30 179.24 o -10 4 15 39.15 304.74 180.52 o -10 4 14 40.68 -18.09 133.78 o -10 4 14 52.69 -21.76 112.91 o -10 4 13 37.68 64.71 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