data_2240482 _cell_angle_alpha 90.000 _cell_angle_beta 100.961 _cell_angle_gamma 90.000 _cell_length_a 9.3626 _cell_length_b 10.5812 _cell_length_c 18.6477 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7684 _[local]_cod_data_source_file xu5835Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 402VMJ14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 7420.97 7736.28 74.62 o 3 0 0 432.69 372.67 17.02 o 4 0 0 4921.64 4339.59 73.92 o 5 0 0 2268.32 2312.89 55.28 o 6 0 0 1919.73 1775.07 48.42 o 7 0 0 8357.58 8145.20 137.90 o 8 0 0 1158.97 1187.52 50.68 o 9 0 0 967.22 957.90 76.92 o 10 0 0 329.81 334.12 61.90 o 11 0 0 2320.90 2451.24 138.82 o 1 1 0 8391.23 8594.83 65.44 o 2 1 0 2166.91 2138.61 26.07 o 3 1 0 991.32 972.30 19.34 o 4 1 0 369.52 368.53 22.03 o 5 1 0 6.74 13.09 5.85 o 6 1 0 1734.22 1671.90 36.00 o 7 1 0 205.61 243.28 17.83 o 8 1 0 0.36 6.75 10.30 o 9 1 0 568.99 502.04 32.68 o 10 1 0 274.20 286.02 33.89 o 11 1 0 177.15 170.37 28.08 o 0 2 0 6220.60 6926.60 82.83 o 1 2 0 2802.56 3060.33 40.33 o 2 2 0 1064.64 1089.83 18.98 o 3 2 0 4250.25 4036.55 42.42 o 4 2 0 4211.85 4045.00 45.69 o 5 2 0 1632.41 1611.43 29.23 o 6 2 0 189.82 170.81 13.10 o 7 2 0 2750.46 2620.88 46.65 o 8 2 0 385.22 375.24 25.63 o 9 2 0 62.15 82.07 18.78 o 10 2 0 127.37 129.83 30.38 o 11 2 0 267.66 318.42 62.20 o 1 3 0 55528.59 57753.43 651.84 o 2 3 0 5016.91 4806.91 68.35 o 3 3 0 3847.40 3640.71 46.08 o 4 3 0 96.46 123.28 11.71 o 5 3 0 3974.16 3730.82 52.61 o 6 3 0 6470.15 6410.69 78.52 o 7 3 0 208.77 220.24 23.93 o 8 3 0 60.88 53.58 16.27 o 9 3 0 1218.43 1161.43 89.62 o 10 3 0 1444.70 1601.22 91.29 o 11 3 0 22.03 86.68 26.98 o 0 4 0 6595.95 6963.69 98.51 o 1 4 0 421.82 473.16 16.48 o 2 4 0 996.73 989.92 22.64 o 3 4 0 701.73 706.27 19.66 o 4 4 0 642.50 608.11 19.16 o 5 4 0 1114.75 1075.94 28.64 o 6 4 0 139.96 150.71 13.99 o 7 4 0 226.89 202.15 24.84 o 8 4 0 143.54 174.63 23.32 o 9 4 0 15.50 24.36 16.16 o 10 4 0 5.67 10.85 14.63 o 11 4 0 297.21 317.11 46.94 o 1 5 0 1843.59 1830.97 33.15 o 2 5 0 7226.86 7386.99 79.51 o 3 5 0 1458.95 1376.76 30.19 o 4 5 0 216.08 203.46 13.81 o 5 5 0 1319.75 1277.32 49.35 o 6 5 0 1831.73 1841.75 65.69 o 7 5 0 3.06 2.08 12.26 o 8 5 0 970.27 979.23 45.03 o 9 5 0 603.12 626.64 40.24 o 10 5 0 432.08 483.77 53.25 o 11 5 0 57.23 36.19 17.74 o 0 6 0 825.63 966.62 36.90 o 1 6 0 10512.02 10902.21 108.12 o 2 6 0 2961.70 3026.55 56.23 o 3 6 0 735.87 729.09 24.02 o 4 6 0 2324.22 2259.43 43.23 o 5 6 0 1375.56 1308.42 44.38 o 6 6 0 167.97 188.81 24.11 o 7 6 0 205.05 287.83 29.44 o 8 6 0 1700.06 1690.30 59.52 o 9 6 0 208.20 180.03 73.62 o 10 6 0 119.22 96.11 28.32 o 1 7 0 1226.54 1208.63 31.55 o 2 7 0 46.70 46.24 9.90 o 3 7 0 206.49 219.62 17.04 o 4 7 0 356.18 372.98 26.89 o 5 7 0 26.26 19.49 13.45 o 6 7 0 522.92 530.50 32.31 o 7 7 0 9.25 -3.17 13.22 o 8 7 0 0.58 7.03 22.84 o 9 7 0 11.50 12.30 18.91 o 10 7 0 262.17 252.07 43.47 o 0 8 0 139.48 141.01 21.86 o 1 8 0 339.47 335.21 19.25 o 2 8 0 46.89 30.82 10.84 o 3 8 0 2602.65 2606.59 51.34 o 4 8 0 2060.03 2069.11 75.34 o 5 8 0 556.10 549.22 50.48 o 6 8 0 528.72 541.04 44.59 o 7 8 0 344.91 359.25 81.73 o 8 8 0 386.73 428.01 52.04 o 9 8 0 0.97 0.73 11.25 o 1 9 0 383.98 329.31 21.35 o 2 9 0 3435.75 3351.08 61.28 o 3 9 0 37.34 9.81 11.53 o 4 9 0 10.94 19.23 17.85 o 5 9 0 635.90 690.30 50.13 o 6 9 0 120.46 26.52 18.56 o 7 9 0 674.15 625.56 57.49 o 8 9 0 3.05 2.50 12.24 o 9 9 0 262.80 305.33 52.58 o 0 10 0 0.09 10.10 21.63 o 1 10 0 86.30 80.09 16.98 o 2 10 0 26.52 22.12 13.15 o 3 10 0 270.88 277.29 36.31 o 4 10 0 24.55 -2.26 22.23 o 5 10 0 0.44 16.60 22.84 o 6 10 0 0.57 2.83 19.73 o 7 10 0 125.98 140.64 32.69 o 8 10 0 6.04 52.05 21.01 o 1 11 0 29.54 13.87 15.08 o 2 11 0 592.41 660.88 36.48 o 3 11 0 362.51 347.88 41.91 o 4 11 0 41.32 25.54 19.97 o 5 11 0 1079.55 952.93 87.14 o 6 11 0 118.11 130.15 32.91 o 7 11 0 72.10 55.35 41.46 o 0 12 0 138.61 207.93 49.28 o 1 12 0 114.57 105.13 26.25 o 2 12 0 843.67 745.77 74.52 o 3 12 0 441.63 371.38 66.70 o 4 12 0 99.00 138.83 31.19 o 5 12 0 37.21 11.64 60.39 o 1 13 0 65.38 34.85 31.85 o 2 13 0 20.16 22.84 35.46 o 3 13 0 96.33 96.15 45.07 o -12 1 1 125.53 168.59 34.21 o -11 1 1 877.92 908.32 50.34 o -10 1 1 85.65 61.76 23.02 o -9 1 1 445.56 417.75 29.92 o -8 1 1 4836.29 4759.42 90.25 o -7 1 1 1855.15 1846.73 41.30 o -6 1 1 392.77 364.67 17.67 o -5 1 1 1758.07 1759.41 40.81 o -4 1 1 1837.48 1747.42 30.86 o -3 1 1 176.61 140.92 8.80 o -2 1 1 284.99 306.66 9.24 o -1 1 1 8193.01 8702.98 50.37 o 0 1 1 17457.12 18364.57 149.96 o 1 1 1 212.43 188.47 6.67 o 2 1 1 1232.99 1293.23 15.09 o 3 1 1 2279.63 2333.87 26.51 o 4 1 1 3745.88 3633.32 58.97 o 5 1 1 5.62 5.44 5.46 o 6 1 1 757.68 702.71 23.12 o 7 1 1 172.13 170.40 15.52 o 8 1 1 1067.36 1094.67 41.92 o 9 1 1 213.42 262.89 30.21 o 10 1 1 79.69 48.45 16.77 o 11 1 1 793.21 826.17 61.58 o -11 2 1 193.25 300.42 46.09 o -10 2 1 666.64 701.58 42.05 o -9 2 1 883.68 902.38 32.26 o -8 2 1 248.69 230.38 24.92 o -7 2 1 2095.63 2030.58 43.33 o -6 2 1 3103.79 3147.46 51.53 o -5 2 1 2845.45 2827.84 44.90 o -4 2 1 1210.62 1224.20 31.31 o -3 2 1 2897.43 3061.91 35.17 o -2 2 1 1206.78 1432.26 26.26 o -1 2 1 3301.76 3222.01 29.25 o 0 2 1 173.66 214.28 6.65 o 1 2 1 5075.77 5447.91 50.15 o 2 2 1 5281.07 5357.48 45.00 o 3 2 1 2535.24 2328.94 25.59 o 4 2 1 131.06 149.25 12.34 o 5 2 1 1101.59 977.37 23.94 o 6 2 1 1893.80 1778.45 80.40 o 7 2 1 880.37 907.71 37.51 o 8 2 1 125.63 131.25 20.76 o 9 2 1 349.35 382.39 39.00 o 10 2 1 406.33 448.42 51.33 o 11 2 1 7.50 19.81 23.16 o -11 3 1 55.78 66.31 26.98 o -10 3 1 94.71 49.62 13.95 o -9 3 1 24.22 7.18 17.00 o -8 3 1 1691.22 1680.79 137.83 o -7 3 1 350.18 339.23 22.98 o -6 3 1 39.95 25.89 8.37 o -5 3 1 189.23 196.30 13.94 o -4 3 1 70.90 72.26 12.23 o -3 3 1 520.57 549.02 21.42 o -2 3 1 74.46 69.59 7.33 o -1 3 1 55878.00 59158.90 505.42 o 0 3 1 33235.01 35650.19 267.07 o 1 3 1 14415.14 15495.23 123.45 o 2 3 1 245.96 249.28 10.71 o 3 3 1 1007.52 952.48 25.00 o 4 3 1 220.31 207.91 8.42 o 5 3 1 84.56 110.86 9.71 o 6 3 1 136.70 141.47 12.04 o 7 3 1 7.33 -2.09 8.65 o 8 3 1 80.76 76.56 17.33 o 9 3 1 12.35 18.64 13.88 o 10 3 1 345.62 348.31 46.41 o 11 3 1 4.83 57.73 27.94 o -11 4 1 9.19 54.69 29.45 o -10 4 1 1451.16 1510.51 60.40 o -9 4 1 1637.38 1641.63 58.93 o -8 4 1 25.13 34.00 15.66 o -7 4 1 464.30 495.21 30.52 o -6 4 1 3797.91 3587.82 63.15 o -5 4 1 1641.46 1537.39 33.51 o -4 4 1 248.06 237.01 13.64 o -3 4 1 5543.34 5419.87 62.62 o -2 4 1 11157.28 10631.37 97.25 o -1 4 1 3970.21 3877.84 47.05 o 0 4 1 836.00 938.20 20.97 o 1 4 1 6256.06 6450.31 66.74 o 2 4 1 1592.86 1534.30 28.08 o 3 4 1 354.31 336.48 13.79 o 4 4 1 187.88 160.70 8.23 o 5 4 1 5841.92 5804.74 75.81 o 6 4 1 123.02 116.12 17.79 o 7 4 1 416.83 435.20 30.43 o 8 4 1 90.31 131.11 22.17 o 9 4 1 576.46 670.62 43.76 o 10 4 1 867.25 890.85 47.65 o 11 4 1 10.38 -15.00 49.58 o -11 5 1 142.05 176.19 33.80 o -10 5 1 2.47 32.91 18.48 o -9 5 1 191.11 210.10 28.56 o -8 5 1 272.36 243.87 29.63 o -7 5 1 3110.56 2959.97 72.05 o -6 5 1 60.65 63.30 14.21 o -5 5 1 94.31 88.76 11.62 o -4 5 1 315.38 300.90 15.76 o -3 5 1 658.28 588.34 19.74 o -2 5 1 4820.58 5023.50 115.45 o -1 5 1 417.97 468.39 23.15 o 0 5 1 1987.54 2004.34 34.63 o 1 5 1 780.77 776.94 21.45 o 2 5 1 26.36 42.07 7.75 o 3 5 1 2300.63 2303.80 39.41 o 4 5 1 2402.27 2246.72 43.46 o 5 5 1 1647.23 1593.53 34.32 o 6 5 1 390.41 420.18 27.28 o 7 5 1 339.32 325.48 29.97 o 8 5 1 641.94 653.57 38.08 o 9 5 1 297.99 319.77 33.91 o 10 5 1 3.55 -5.88 14.56 o 11 5 1 46.69 13.22 25.24 o -10 6 1 12.06 8.62 16.26 o -9 6 1 140.02 157.20 33.57 o -8 6 1 11.25 17.20 18.62 o -7 6 1 1143.74 1116.51 45.12 o -6 6 1 10.20 -1.15 17.98 o -5 6 1 298.21 299.88 18.76 o -4 6 1 20.57 9.96 7.27 o -3 6 1 530.64 491.45 20.06 o -2 6 1 11487.83 12062.06 117.41 o -1 6 1 6303.62 6583.44 102.05 o 0 6 1 125.61 146.70 14.72 o 1 6 1 901.52 1051.23 27.31 o 2 6 1 2209.87 2243.75 41.04 o 3 6 1 244.38 226.25 16.83 o 4 6 1 356.88 338.50 22.47 o 5 6 1 383.09 423.40 65.24 o 6 6 1 52.16 59.04 15.19 o 7 6 1 51.67 86.97 24.69 o 8 6 1 245.21 256.06 29.21 o 9 6 1 249.71 289.50 41.21 o 10 6 1 10.31 -18.00 18.00 o -10 7 1 168.88 157.68 32.77 o -9 7 1 329.22 370.40 49.49 o -8 7 1 529.79 610.65 49.22 o -7 7 1 482.58 511.98 42.91 o -6 7 1 74.66 71.48 22.47 o -5 7 1 2090.77 2150.39 57.75 o -4 7 1 4314.72 4245.56 65.06 o -3 7 1 3104.69 3214.05 54.32 o -2 7 1 322.51 324.86 18.12 o -1 7 1 1646.39 1616.10 36.32 o 0 7 1 1092.91 1033.66 28.77 o 1 7 1 527.28 508.01 21.34 o 2 7 1 559.92 582.50 22.65 o 3 7 1 1937.35 1882.87 40.54 o 4 7 1 3808.64 3735.91 59.99 o 5 7 1 1134.35 1231.43 45.44 o 6 7 1 41.82 19.11 14.06 o 7 7 1 656.87 594.79 50.18 o 8 7 1 640.86 646.64 50.99 o 9 7 1 279.07 240.99 43.27 o 10 7 1 118.63 108.91 29.71 o -9 8 1 12.33 16.90 21.46 o -8 8 1 33.16 17.90 21.38 o -7 8 1 2.68 -12.05 16.43 o -6 8 1 1772.44 1940.82 80.72 o -5 8 1 31.12 6.37 14.00 o -4 8 1 24.15 44.51 12.96 o -3 8 1 7.35 3.41 8.29 o -2 8 1 358.01 363.20 20.53 o -1 8 1 1283.99 1302.10 34.66 o 0 8 1 30.39 26.78 9.81 o 1 8 1 401.44 422.27 21.43 o 2 8 1 805.79 870.58 29.37 o 3 8 1 149.37 156.21 26.11 o 4 8 1 4.40 14.96 11.17 o 5 8 1 115.31 117.51 20.06 o 6 8 1 892.35 906.25 56.27 o 7 8 1 269.19 293.09 43.27 o 8 8 1 4.43 7.81 17.00 o 9 8 1 59.49 68.28 25.54 o -9 9 1 8.83 17.09 61.60 o -8 9 1 48.46 64.25 23.64 o -7 9 1 114.01 139.26 53.48 o -6 9 1 164.10 175.74 66.10 o -5 9 1 47.92 45.27 22.05 o -4 9 1 970.78 1083.39 58.43 o -3 9 1 2844.23 2666.55 66.38 o -2 9 1 2912.22 2695.33 84.16 o -1 9 1 14.13 12.95 15.53 o 0 9 1 850.83 934.02 31.68 o 1 9 1 32.51 44.45 11.52 o 2 9 1 249.77 261.49 21.40 o 3 9 1 225.02 192.47 19.76 o 4 9 1 163.11 167.71 29.53 o 5 9 1 128.63 153.01 63.10 o 6 9 1 0.97 -12.71 18.93 o 7 9 1 750.40 782.17 56.86 o 8 9 1 160.43 262.01 43.13 o -8 10 1 6.14 -21.06 30.95 o -7 10 1 94.88 63.64 26.34 o -6 10 1 333.91 444.47 109.67 o -5 10 1 1155.39 1244.36 67.27 o -4 10 1 8.12 6.02 25.54 o -3 10 1 443.06 499.16 32.52 o -2 10 1 1577.78 1551.70 52.41 o -1 10 1 247.89 232.65 25.59 o 0 10 1 0.11 12.38 9.83 o 1 10 1 446.37 431.48 24.88 o 2 10 1 1694.75 1723.78 53.80 o 3 10 1 597.28 660.73 46.44 o 4 10 1 0.85 28.21 21.33 o 5 10 1 60.14 53.23 45.67 o 6 10 1 2032.95 2090.42 91.06 o 7 10 1 10.53 21.44 18.73 o 8 10 1 11.89 20.60 18.48 o -7 11 1 16.02 43.94 21.73 o -6 11 1 327.73 341.91 47.64 o -5 11 1 271.39 273.19 42.15 o -4 11 1 15.88 12.89 18.34 o -3 11 1 34.72 10.20 14.85 o -2 11 1 60.67 83.57 25.08 o -1 11 1 287.08 250.80 27.81 o 0 11 1 509.84 478.46 40.34 o 1 11 1 260.68 188.26 50.18 o 2 11 1 13.22 -15.62 25.24 o 3 11 1 2.32 -9.83 15.62 o 4 11 1 9.48 9.69 16.20 o 5 11 1 95.43 88.96 26.65 o 6 11 1 42.02 28.20 22.56 o 7 11 1 94.15 147.24 32.16 o -5 12 1 41.72 23.55 18.00 o -4 12 1 193.50 208.35 105.16 o -3 12 1 1564.42 1412.55 71.79 o -2 12 1 3.15 -22.84 24.64 o -1 12 1 532.25 562.80 48.47 o 0 12 1 0.16 -6.05 34.55 o 1 12 1 200.53 157.10 30.97 o 2 12 1 32.01 35.46 32.45 o 3 12 1 60.87 -2.40 24.04 o 4 12 1 69.56 59.49 42.67 o 5 12 1 15.86 5.55 16.29 o -3 13 1 298.47 224.15 61.30 o -2 13 1 113.43 76.32 39.66 o -1 13 1 77.05 122.59 42.07 o 0 13 1 344.23 359.68 43.74 o 1 13 1 209.33 217.54 52.88 o 2 13 1 13.29 21.03 28.24 o 3 13 1 311.73 349.15 72.71 o -12 0 2 60.15 58.89 33.05 o -11 0 2 630.91 555.27 67.31 o -10 0 2 110.82 96.15 34.85 o -9 0 2 1482.57 1533.71 61.46 o -8 0 2 56.21 35.97 15.11 o -7 0 2 5865.83 5737.49 111.64 o -6 0 2 293.20 286.66 22.23 o -5 0 2 5586.82 5589.49 95.75 o -4 0 2 1743.53 1637.57 42.58 o -3 0 2 1474.70 1596.25 36.94 o -2 0 2 2139.34 2250.78 39.73 o -1 0 2 3923.31 4255.91 38.13 o 0 0 2 41889.41 41105.65 1030.31 o 1 0 2 3464.98 3365.40 66.60 o 2 0 2 192.38 173.38 8.71 o 3 0 2 257.26 349.56 17.13 o 4 0 2 2351.45 2225.47 49.34 o 5 0 2 175.69 227.63 21.63 o 6 0 2 253.65 241.25 21.56 o 7 0 2 1960.61 1891.62 58.43 o 8 0 2 3423.64 3398.32 141.82 o 9 0 2 447.35 533.03 63.70 o 10 0 2 1.66 -15.99 15.99 o 11 0 2 701.45 629.76 59.15 o -12 1 2 16.95 -14.37 14.37 o -11 1 2 171.21 157.50 31.73 o -10 1 2 123.71 147.80 36.66 o -9 1 2 14.62 5.77 20.34 o -8 1 2 2230.94 2225.17 49.84 o -7 1 2 1281.86 1275.64 31.41 o -6 1 2 9.19 -0.46 6.04 o -5 1 2 49.39 49.79 8.21 o -4 1 2 102.44 117.35 10.42 o -3 1 2 54.88 50.81 6.27 o -2 1 2 1822.67 1794.16 24.85 o -1 1 2 2687.27 2849.77 26.47 o 0 1 2 92.99 108.80 3.31 o 1 1 2 606.74 612.22 8.28 o 2 1 2 11627.89 11769.34 92.84 o 3 1 2 5995.75 6039.63 51.15 o 4 1 2 1126.80 1240.82 22.93 o 5 1 2 4.46 -3.13 4.86 o 6 1 2 472.00 461.37 23.68 o 7 1 2 11.59 15.75 7.33 o 8 1 2 427.91 464.96 27.55 o 9 1 2 692.99 671.70 41.15 o 10 1 2 445.20 498.05 56.21 o 11 1 2 66.21 93.31 29.96 o -11 2 2 89.65 100.25 28.75 o -10 2 2 0.59 2.96 11.17 o -9 2 2 151.78 125.19 20.35 o -8 2 2 15.33 16.12 9.75 o -7 2 2 2207.35 2216.55 46.35 o -6 2 2 153.91 175.60 15.10 o -5 2 2 16.44 11.15 6.19 o -4 2 2 306.82 258.61 12.36 o -3 2 2 587.95 500.64 14.95 o -2 2 2 745.00 690.14 15.17 o -1 2 2 226.87 243.54 5.91 o 0 2 2 3002.41 2943.11 29.07 o 1 2 2 3125.83 3282.58 30.15 o 2 2 2 466.87 521.98 18.34 o 3 2 2 5260.78 5336.63 72.41 o 4 2 2 884.26 707.94 27.29 o 5 2 2 3401.63 3431.16 47.32 o 6 2 2 201.96 181.11 13.10 o 7 2 2 270.56 254.08 25.44 o 8 2 2 330.65 327.28 29.94 o 9 2 2 3.57 -4.94 10.98 o 10 2 2 201.92 251.00 41.16 o 11 2 2 168.74 178.24 37.16 o -11 3 2 1.77 10.58 18.93 o -10 3 2 692.02 705.51 35.15 o -9 3 2 106.74 90.11 20.23 o -8 3 2 39.06 32.29 13.71 o -7 3 2 846.15 845.72 26.05 o -6 3 2 7058.06 6996.52 76.45 o -5 3 2 1647.83 1574.23 33.67 o -4 3 2 446.37 499.49 17.61 o -3 3 2 1927.83 1883.12 33.91 o -2 3 2 39.91 32.05 5.49 o -1 3 2 18168.83 19361.35 214.02 o 0 3 2 109.36 124.54 8.34 o 1 3 2 2785.12 2742.42 35.32 o 2 3 2 2651.30 2598.59 28.19 o 3 3 2 941.29 908.64 19.16 o 4 3 2 620.50 593.77 30.04 o 5 3 2 3733.22 3627.70 36.61 o 6 3 2 2724.77 2465.83 77.72 o 7 3 2 1013.80 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