data_2240511 _cell_angle_alpha 87.958 _cell_angle_beta 87.462 _cell_angle_gamma 78.818 _cell_length_a 6.8547 _cell_length_b 6.9410 _cell_length_c 17.5965 _exptl_crystal_F_000 1010.92 _reflns_d_resolution_high 0.7836 _cod_data_source_file vn2089Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zid35 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 508.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 7305.46 8405.92 74.67 o 2 0 0 206683.64 198562.23 2089.12 o 3 0 0 25917.53 27856.71 240.16 o 4 0 0 31220.18 32132.74 305.64 o 5 0 0 803.83 776.85 58.96 o 6 0 0 2688.67 2483.29 115.66 o 7 0 0 563.36 637.78 45.56 o 8 0 0 369.16 377.27 31.28 o -8 1 0 8.96 21.29 58.83 o -7 1 0 2493.08 2622.17 134.75 o -6 1 0 0.39 -29.09 39.40 o -5 1 0 1613.92 1486.51 87.41 o -4 1 0 67.66 79.80 33.59 o -3 1 0 77.13 64.10 12.62 o -2 1 0 258.61 349.31 26.57 o -1 1 0 473.40 505.78 32.94 o 0 1 0 73.68 107.21 8.45 o 1 1 0 157.24 208.03 18.00 o 2 1 0 482.74 420.74 31.84 o 3 1 0 3154.36 3321.90 85.75 o 4 1 0 15901.45 16792.92 219.65 o 5 1 0 1034.43 1075.55 69.17 o 6 1 0 35305.39 35001.96 399.28 o 7 1 0 18228.14 17128.74 313.59 o 8 1 0 14368.30 14275.05 312.76 o -7 2 0 210.31 157.84 57.85 o -6 2 0 482.39 454.56 41.05 o -5 2 0 2503.04 2380.10 119.72 o -4 2 0 1051.62 970.60 72.47 o -3 2 0 2073.89 2868.57 104.47 o -2 2 0 1370.12 1268.02 68.21 o -1 2 0 4268.46 4060.04 104.44 o 0 2 0 6342.92 6374.82 88.32 o 1 2 0 5788.76 5927.57 125.77 o 2 2 0 2773.74 2830.97 93.34 o 3 2 0 117.37 143.02 16.14 o 4 2 0 1791.31 1770.93 85.45 o 5 2 0 21.82 84.62 31.94 o 6 2 0 3185.93 3358.49 129.84 o 7 2 0 15.70 31.83 25.90 o 8 2 0 597.28 530.86 45.12 o -7 3 0 17760.77 17468.14 398.98 o -6 3 0 12087.43 11465.37 301.00 o -5 3 0 28639.24 26993.90 424.17 o -4 3 0 467.28 445.90 32.49 o -3 3 0 15007.69 14285.83 270.15 o -2 3 0 3206.14 3121.41 119.24 o -1 3 0 819.03 727.43 52.59 o 0 3 0 147.89 195.30 12.56 o 1 3 0 1088.99 1210.00 71.49 o 2 3 0 3333.85 3333.63 119.60 o 3 3 0 35.66 37.87 43.03 o 4 3 0 1964.39 1980.50 105.88 o 5 3 0 864.41 841.19 52.37 o 6 3 0 18.79 16.24 45.00 o 7 3 0 2.58 6.15 45.33 o 8 3 0 349.76 421.28 33.59 o -6 4 0 520.20 696.39 49.51 o -5 4 0 1092.22 1153.75 81.02 o -4 4 0 316.87 321.73 31.17 o -3 4 0 13800.67 13668.72 298.52 o -2 4 0 2816.19 2722.97 129.74 o -1 4 0 82925.38 82350.13 653.98 o 0 4 0 384.94 435.60 22.96 o 1 4 0 258066.19 260671.95 1163.59 o 2 4 0 6396.82 6506.07 186.16 o 3 4 0 103135.41 107505.77 790.41 o 4 4 0 10946.36 11448.03 270.69 o 5 4 0 18445.25 19836.51 377.92 o 6 4 0 521.36 559.95 43.80 o 7 4 0 3306.60 3398.31 172.34 o 8 4 0 513.27 483.21 42.26 o -6 5 0 3080.81 3221.95 201.86 o -5 5 0 338.40 385.94 38.09 o -4 5 0 3020.67 3067.27 174.42 o -3 5 0 28.15 -58.50 58.50 o -2 5 0 336.17 757.30 71.79 o -1 5 0 886.00 793.55 66.97 o 0 5 0 543.40 527.13 31.18 o 1 5 0 541.02 535.50 33.37 o 2 5 0 174.78 191.32 26.01 o 3 5 0 4.19 44.12 51.81 o 4 5 0 349.73 432.60 37.32 o 5 5 0 3015.83 3077.77 172.34 o 6 5 0 940.39 991.45 67.19 o 7 5 0 16115.75 15195.90 384.14 o 8 5 0 8854.62 8694.55 312.58 o -5 6 0 1209.47 1141.33 79.48 o -4 6 0 514.19 547.65 49.51 o -3 6 0 849.74 918.53 64.22 o -2 6 0 583.81 614.96 52.91 o -1 6 0 388.08 363.01 36.11 o 0 6 0 1049.04 1052.00 97.71 o 1 6 0 1725.47 1742.23 90.05 o 2 6 0 1290.37 1489.28 117.04 o 3 6 0 1429.99 1334.72 96.40 o 4 6 0 221.17 257.84 34.14 o 5 6 0 259.56 225.13 85.95 o 6 6 0 622.66 580.26 54.67 o 7 6 0 1093.72 1126.81 85.19 o -3 7 0 90.66 97.25 61.47 o -2 7 0 2951.19 3019.52 192.75 o -1 7 0 457.57 444.35 41.05 o 0 7 0 437.50 417.11 26.82 o 1 7 0 82.91 88.28 45.85 o 2 7 0 1425.28 1574.69 123.85 o 3 7 0 1536.57 1333.93 95.63 o 4 7 0 413.31 572.88 47.97 o 5 7 0 2565.76 2676.50 182.96 o 6 7 0 1042.62 1069.06 78.49 o -2 8 0 3078.19 3050.40 198.01 o -1 8 0 31.81 -75.95 75.95 o 0 8 0 20839.24 21464.60 891.02 o 1 8 0 170.93 83.42 70.03 o 2 8 0 39547.48 39289.02 644.99 o 4 8 0 29868.15 30640.09 592.20 o 5 8 0 1854.88 1853.84 141.42 o -5 -8 1 521.80 557.63 51.92 o -4 -8 1 1727.45 1749.29 132.42 o -3 -8 1 22.12 9.66 71.67 o -2 -8 1 89.91 186.26 69.81 o -1 -8 1 85.57 88.77 81.11 o 0 -8 1 4584.53 4477.10 458.18 o 1 -8 1 19.83 171.44 69.15 o 2 -8 1 4907.16 5003.01 254.12 o -6 -7 1 121.55 175.95 32.60 o -5 -7 1 1058.55 1003.64 78.28 o -4 -7 1 4.53 0.00 63.77 o -3 -7 1 3057.12 2855.73 176.73 o -2 -7 1 1307.04 1342.98 98.37 o -1 -7 1 727.92 718.69 46.22 o 0 -7 1 9101.25 9405.19 208.12 o 1 -7 1 1483.86 1855.87 143.50 o 2 -7 1 24189.56 25263.57 513.80 o 3 -7 1 1435.95 1645.11 120.99 o -7 -6 1 320.33 392.19 43.03 o -6 -6 1 4998.08 4605.36 225.03 o -5 -6 1 8021.91 7815.35 286.12 o -4 -6 1 3970.94 3940.43 195.56 o -3 -6 1 15684.97 16028.22 367.30 o -2 -6 1 9905.54 9848.09 281.39 o -1 -6 1 6495.14 6921.38 166.26 o 0 -6 1 4273.66 4335.52 131.08 o 1 -6 1 45.57 51.15 47.97 o 2 -6 1 114.29 125.90 53.34 o 3 -6 1 26.22 93.30 45.77 o 4 -6 1 109.41 160.47 60.37 o 5 -6 1 15.79 10.10 73.98 o -7 -5 1 6297.34 6012.32 242.12 o -6 -5 1 8777.08 9113.31 279.35 o -5 -5 1 6867.48 7300.70 247.93 o -4 -5 1 993.99 1117.65 74.99 o -3 -5 1 1545.54 1521.73 96.41 o -2 -5 1 446.78 546.89 47.20 o -1 -5 1 1000.07 1071.70 73.78 o 0 -5 1 0.72 103.61 48.84 o 1 -5 1 128.15 184.95 25.14 o 2 -5 1 1605.08 1676.43 120.57 o 3 -5 1 5617.68 5821.40 215.43 o 4 -5 1 8120.34 8343.26 276.89 o 5 -5 1 1192.79 1367.61 97.93 o 6 -5 1 6586.51 6956.86 285.85 o -8 -4 1 708.19 728.24 60.71 o -7 -4 1 298.17 279.14 32.05 o -6 -4 1 27.53 83.31 44.89 o -5 -4 1 3339.06 3393.08 158.09 o -4 -4 1 5929.64 5848.62 191.33 o -3 -4 1 6938.91 7173.41 205.18 o -2 -4 1 6.83 9.55 40.94 o -1 -4 1 179.51 249.50 24.59 o 0 -4 1 0.69 21.19 24.58 o 1 -4 1 20074.62 20406.81 330.31 o 2 -4 1 2235.05 2377.45 130.27 o 3 -4 1 19017.97 18624.73 356.02 o 4 -4 1 841.12 866.29 71.91 o 5 -4 1 3015.40 2871.86 162.78 o 6 -4 1 4.45 -51.26 51.26 o -8 -3 1 6799.13 6157.84 220.15 o -7 -3 1 1420.24 1465.75 108.48 o -6 -3 1 1979.94 2090.54 113.66 o -5 -3 1 548.16 678.86 44.90 o -4 -3 1 133.61 361.12 26.01 o -3 -3 1 32.72 7.90 29.20 o -2 -3 1 5345.89 5784.05 151.62 o -1 -3 1 1061.49 1067.98 68.64 o 0 -3 1 26.34 26.44 25.98 o 1 -3 1 15389.39 15562.35 254.76 o 2 -3 1 1147.76 1081.83 75.22 o 3 -3 1 62867.02 61736.95 581.58 o 4 -3 1 5684.77 5721.28 193.60 o 5 -3 1 21306.34 20340.02 375.95 o 6 -3 1 5086.66 4387.24 198.12 o 7 -3 1 3636.37 3346.28 182.88 o -7 -2 1 8267.20 8340.71 221.48 o -6 -2 1 334.45 395.93 32.27 o -5 -2 1 14423.23 14505.17 251.91 o -4 -2 1 34880.47 36332.71 356.39 o -3 -2 1 20310.27 21312.39 250.25 o -2 -2 1 45073.90 45375.65 342.70 o -1 -2 1 72882.13 75643.91 428.39 o 0 -2 1 46368.52 48571.75 308.09 o 1 -2 1 17547.47 16953.89 225.35 o 2 -2 1 2471.72 2515.64 94.95 o 3 -2 1 2488.53 2501.20 106.90 o 4 -2 1 710.61 667.71 57.20 o 5 -2 1 68.41 91.87 41.38 o 6 -2 1 36.09 -36.22 46.65 o 7 -2 1 848.48 745.51 61.04 o -8 -1 1 2159.86 2113.81 127.05 o -7 -1 1 2514.88 2699.67 125.64 o -6 -1 1 10992.90 10999.09 225.44 o -5 -1 1 8316.33 8468.25 182.01 o -4 -1 1 34939.46 36231.70 324.00 o -3 -1 1 1.85 -2.09 17.89 o -2 -1 1 8628.18 8898.08 118.27 o -1 -1 1 42.77 56.97 19.43 o 0 -1 1 118.07 219.74 13.32 o 1 -1 1 81.61 116.90 13.83 o 2 -1 1 2116.97 2100.48 73.42 o 3 -1 1 6265.81 6423.59 140.89 o 4 -1 1 11286.56 10800.40 205.41 o 5 -1 1 21034.00 20647.35 309.00 o 6 -1 1 2696.64 2382.18 122.35 o 7 -1 1 16759.24 16721.56 335.57 o 8 -1 1 475.49 439.96 36.44 o -8 0 1 9.73 -49.61 49.61 o -7 0 1 84.45 178.14 21.07 o -6 0 1 0.20 8.56 31.72 o -5 0 1 38.42 85.94 30.40 o -4 0 1 4036.06 4148.08 111.47 o -3 0 1 14827.02 15642.26 179.89 o -2 0 1 19236.92 18868.99 159.49 o -1 0 1 490.82 547.41 22.08 o 1 0 1 148.72 214.07 18.00 o 2 0 1 45167.30 46795.09 265.20 o 3 0 1 22197.67 23733.60 226.50 o 4 0 1 34472.00 35283.88 326.35 o 5 0 1 3305.99 3343.05 118.44 o 6 0 1 6012.98 5996.35 169.95 o 7 0 1 260.78 239.07 24.92 o 8 0 1 5344.69 5389.27 198.77 o -8 1 1 172.08 197.79 26.67 o -7 1 1 11742.04 11381.96 270.93 o -6 1 1 2756.20 2492.49 120.71 o -5 1 1 1125.09 1106.51 71.59 o -4 1 1 1625.84 1451.96 75.67 o -3 1 1 470.47 499.51 38.64 o -2 1 1 62.74 121.73 10.65 o -1 1 1 225.27 151.61 12.30 o 0 1 1 17.40 92.68 5.47 o 1 1 1 66.14 300.65 25.25 o 2 1 1 11513.01 13023.42 169.55 o 3 1 1 474.73 655.86 43.04 o 4 1 1 53451.96 55281.03 401.01 o 5 1 1 7875.93 7971.97 177.15 o 6 1 1 21286.05 20612.87 307.41 o 7 1 1 5535.22 5440.51 179.14 o 8 1 1 2416.87 2460.61 132.11 o -7 2 1 5.97 134.02 47.42 o -6 2 1 7976.08 7835.52 220.60 o -5 2 1 89.93 73.98 38.64 o -4 2 1 10226.13 10278.13 214.40 o -3 2 1 44049.51 43594.18 391.58 o -2 2 1 29330.66 27870.97 278.08 o -1 2 1 71054.50 69572.66 406.37 o 0 2 1 106765.53 106932.05 732.55 o 1 2 1 62699.67 62608.14 394.29 o 2 2 1 24973.48 26336.66 289.91 o 3 2 1 9586.53 11247.18 204.62 o 4 2 1 6980.42 7811.70 178.60 o 6 2 1 744.05 783.28 57.42 o 7 2 1 75.46 83.75 18.11 o 8 2 1 112.96 127.65 23.82 o -7 3 1 1828.46 1782.71 113.31 o -6 3 1 971.68 793.40 66.53 o -5 3 1 7981.41 7453.60 220.29 o -4 3 1 1104.75 1082.02 84.32 o -3 3 1 37419.41 36158.81 415.47 o -2 3 1 687.77 705.94 49.19 o -1 3 1 8817.06 9037.29 179.96 o 0 3 1 2791.62 3058.73 91.61 o 1 3 1 90.23 123.59 16.57 o 2 3 1 71.91 117.88 18.99 o 3 3 1 6959.79 7668.95 191.73 o 4 3 1 7436.75 8455.42 216.33 o 5 3 1 5898.52 6382.65 204.51 o 6 3 1 26980.59 28350.96 420.07 o 7 3 1 2013.03 1975.14 121.34 o 8 3 1 17515.98 16680.63 361.97 o -6 4 1 61.53 183.08 64.21 o -5 4 1 31.26 -41.27 60.59 o -4 4 1 477.59 493.76 36.12 o -3 4 1 1525.06 1644.25 107.06 o -2 4 1 2433.20 2607.18 118.74 o -1 4 1 8554.17 8014.41 203.02 o 0 4 1 404.77 405.93 20.72 o 1 4 1 22.51 -12.95 38.96 o 2 4 1 320.28 438.32 30.63 o 3 4 1 18337.61 18655.07 332.56 o 4 4 1 14523.71 15443.02 325.78 o 5 4 1 15395.91 16603.82 356.89 o 6 4 1 5330.76 5374.64 209.14 o 7 4 1 5977.22 5763.35 232.34 o 8 4 1 358.24 431.05 37.43 o -6 5 1 9631.85 8745.45 310.44 o -5 5 1 1365.01 1177.94 98.70 o -4 5 1 1099.42 1160.12 80.69 o -3 5 1 782.72 775.82 53.90 o -2 5 1 221.57 209.43 29.20 o -1 5 1 20.30 46.65 38.75 o 0 5 1 666.60 743.86 44.60 o 1 5 1 204.05 214.59 27.55 o 2 5 1 490.61 570.50 47.20 o 3 5 1 1707.73 2006.97 126.73 o 4 5 1 1016.43 1060.35 83.00 o 5 5 1 9842.78 10258.64 308.19 o 6 5 1 2121.33 2408.41 154.40 o 7 5 1 7877.05 7373.01 277.49 o 8 5 1 1796.36 1712.40 127.15 o -5 6 1 5119.84 5313.52 241.71 o -4 6 1 82.24 72.88 68.16 o -3 6 1 4665.33 4364.65 209.75 o -2 6 1 11965.10 12146.23 324.39 o -1 6 1 18505.28 18473.94 393.68 o 0 6 1 32674.08 32582.57 353.59 o 1 6 1 39789.10 40361.63 390.05 o 2 6 1 16492.31 16158.08 354.10 o 3 6 1 16473.19 16550.07 377.08 o 4 6 1 6125.50 6415.27 250.52 o 5 6 1 3802.90 3815.05 207.30 o 6 6 1 2250.20 2428.27 159.01 o 7 6 1 532.56 519.11 46.32 o -3 7 1 1.54 40.72 23.05 o -2 7 1 10668.33 9865.67 322.77 o -1 7 1 636.98 699.15 54.34 o 0 7 1 3823.00 3815.44 273.21 o 1 7 1 1250.12 1168.08 65.52 o 2 7 1 115.59 168.16 72.00 o 3 7 1 190.06 176.61 63.55 o 4 7 1 2167.81 2698.18 174.16 o 5 7 1 4158.34 4432.57 229.38 o 6 7 1 1033.62 976.07 68.83 o -2 8 1 345.17 394.17 44.46 o -1 8 1 196.04 159.92 83.64 o 0 8 1 1897.18 1809.43 106.40 o 1 8 1 22.61 -1.08 44.27 o 2 8 1 43.73 -27.88 73.87 o 3 8 1 368.87 399.66 43.03 o 4 8 1 3580.51 3711.89 218.69 o 5 8 1 3941.62 4413.64 251.32 o -5 -8 2 25.18 134.02 77.27 o -4 -8 2 1217.07 1342.79 115.82 o -3 -8 2 310.49 318.21 40.17 o -2 -8 2 2086.50 1923.93 131.33 o -1 -8 2 185.56 237.70 86.55 o 0 -8 2 1125.72 1149.15 63.63 o 1 -8 2 154.90 162.34 77.27 o 2 -8 2 228.81 260.58 41.05 o -6 -7 2 36.18 30.62 68.16 o -5 -7 2 0.04 99.99 53.01 o -4 -7 2 0.10 64.54 68.38 o -3 -7 2 1303.95 1601.20 111.55 o -2 -7 2 318.84 287.04 34.36 o -1 -7 2 169.58 172.80 69.32 o 0 -7 2 13.83 61.53 42.21 o 1 -7 2 51.53 87.48 59.27 o 2 -7 2 7.46 -9.33 68.16 o 3 -7 2 202.72 238.85 84.52 o -7 -6 2 1395.81 1392.90 90.91 o -6 -6 2 1046.23 892.98 66.97 o -5 -6 2 3402.82 3747.55 188.60 o -4 -6 2 213.10 217.55 75.08 o -3 -6 2 8.90 110.97 55.76 o -2 -6 2 97.42 62.89 55.43 o -1 -6 2 4273.82 4338.77 137.17 o 0 -6 2 4358.58 4597.90 138.23 o 1 -6 2 785.57 786.80 61.04 o 2 -6 2 3162.60 3048.22 175.75 o 3 -6 2 0.71 51.70 66.73 o 4 -6 2 40.90 -19.21 60.70 o 5 -6 2 23.77 0.00 55.76 o -7 -5 2 2618.45 2510.24 162.97 o -6 -5 2 3469.72 3141.91 164.88 o -5 -5 2 5565.68 5612.46 219.82 o -4 -5 2 9384.68 9549.53 270.03 o -3 -5 2 11338.57 11367.85 280.59 o -2 -5 2 28013.69 27896.71 431.39 o -1 -5 2 837.25 814.08 69.61 o 0 -5 2 16867.68 17284.99 410.64 o 1 -5 2 970.06 904.01 81.79 o 2 -5 2 33304.80 34079.23 508.36 o 3 -5 2 6359.31 6401.91 229.65 o 4 -5 2 13408.04 13059.90 356.39 o 5 -5 2 32.69 170.13 70.03 o 6 -5 2 1077.93 1429.80 98.80 o -8 -4 2 3025.97 3013.28 170.34 o -7 -4 2 11.47 -13.94 40.72 o -6 -4 2 361.07 379.36 33.81 o -5 -4 2 361.05 384.63 33.26 o -4 -4 2 69.52 119.09 49.06 o -3 -4 2 2.73 68.93 38.74 o -2 -4 2 321.79 344.46 28.76 o -1 -4 2 4358.59 4452.98 153.48 o 0 -4 2 8.71 7.46 30.88 o 1 -4 2 1454.78 1458.13 100.92 o 2 -4 2 728.00 715.03 56.87 o 3 -4 2 394.52 395.51 33.26 o 4 -4 2 4.06 35.89 42.59 o 5 -4 2 1291.09 1323.43 96.07 o 6 -4 2 32.84 45.00 61.47 o -8 -3 2 6203.40 6068.59 222.98 o -7 -3 2 7.68 35.34 40.94 o -6 -3 2 10517.91 10394.87 245.19 o -5 -3 2 367.46 434.14 37.76 o -4 -3 2 561.83 571.51 48.96 o -3 -3 2 724.81 740.42 51.38 o -2 -3 2 2038.43 1945.29 88.55 o -1 -3 2 956.98 1137.97 68.52 o 0 -3 2 13.94 36.09 47.31 o 1 -3 2 1242.05 1271.93 84.45 o 2 -3 2 65.55 47.31 17.89 o 3 -3 2 2076.76 2091.24 115.98 o 4 -3 2 14.35 135.00 46.87 o 5 -3 2 394.44 397.15 35.89 o 6 -3 2 1212.85 1007.64 84.87 o -8 -2 2 187.28 196.70 27.22 o -7 -2 2 509.30 576.30 45.67 o -6 -2 2 731.50 735.85 55.00 o -5 -2 2 1443.36 1447.37 82.90 o -4 -2 2 9410.59 9499.92 182.05 o -3 -2 2 103.58 161.02 15.26 o -2 -2 2 120.28 148.29 13.61 o -1 -2 2 3814.48 4141.61 99.81 o 0 -2 2 18033.81 18039.93 150.73 o 1 -2 2 26133.61 27113.61 296.96 o 2 -2 2 3179.22 3195.11 114.98 o 3 -2 2 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