data_1542532 _cell_angle_alpha 90.000 _cell_angle_beta 93.378 _cell_angle_gamma 90.000 _cell_length_a 7.3655 _cell_length_b 13.6885 _cell_length_c 7.2866 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8211 _cod_data_source_file vm4004Isup2.hkl _cod_data_source_block I _shelx_title ' UMD624A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.97 _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 5508.43 5077.40 93.82 o 3 0 0 5705.50 5679.95 117.62 o 4 0 0 7226.86 7427.08 177.30 o 5 0 0 1444.85 1450.92 36.35 o 6 0 0 1023.17 1033.55 27.18 o 7 0 0 789.84 825.67 44.87 o 8 0 0 441.00 488.68 14.63 o 1 1 0 3923.28 3497.52 45.81 o 2 1 0 414.22 452.84 6.96 o 3 1 0 2329.90 2373.76 29.84 o 4 1 0 291.32 327.84 6.92 o 5 1 0 239.87 258.95 6.42 o 6 1 0 66.43 70.06 3.54 o 7 1 0 0.49 -2.94 2.94 o 8 1 0 1.65 -3.64 3.64 o 0 2 0 255.19 229.99 6.40 o 1 2 0 376.97 376.68 5.17 o 2 2 0 18165.04 14923.49 435.02 o 3 2 0 1985.67 1916.03 23.35 o 4 2 0 1741.51 1564.92 27.23 o 5 2 0 2057.63 2040.19 32.82 o 6 2 0 1613.90 1658.04 27.22 o 7 2 0 1483.38 1504.91 25.30 o 8 2 0 590.33 567.47 12.01 o 1 3 0 2225.35 2096.47 26.40 o 2 3 0 72.88 84.93 2.73 o 3 3 0 506.93 466.54 6.99 o 4 3 0 269.28 252.75 4.10 o 5 3 0 898.63 882.97 15.10 o 6 3 0 7.73 8.35 2.57 o 7 3 0 400.62 399.43 9.01 o 8 3 0 784.37 776.53 14.92 o 0 4 0 1927.62 1823.01 34.48 o 1 4 0 12.04 9.33 1.38 o 2 4 0 6128.31 5928.18 77.57 o 3 4 0 494.96 530.63 7.55 o 4 4 0 5995.05 6157.03 76.74 o 5 4 0 2910.51 2946.91 41.16 o 6 4 0 1235.71 1246.42 20.99 o 7 4 0 3000.17 3118.20 50.06 o 8 4 0 66.90 74.68 4.39 o 1 5 0 4309.68 4256.96 53.35 o 2 5 0 5045.41 5420.15 67.81 o 3 5 0 2768.66 2860.43 38.09 o 4 5 0 389.23 385.09 6.77 o 5 5 0 829.21 850.88 12.85 o 6 5 0 3543.11 3637.73 68.84 o 7 5 0 449.53 463.07 12.47 o 8 5 0 445.30 438.91 11.84 o 0 6 0 5416.51 5457.02 101.46 o 1 6 0 143.87 182.90 4.14 o 2 6 0 2316.80 2357.58 31.53 o 3 6 0 16.57 36.89 2.28 o 4 6 0 2818.27 2962.24 41.68 o 5 6 0 92.97 95.71 3.61 o 6 6 0 1479.18 1506.55 30.38 o 7 6 0 795.49 843.51 19.16 o 8 6 0 30.91 33.52 9.07 o 1 7 0 8095.02 8250.40 108.04 o 2 7 0 76.45 118.47 3.96 o 3 7 0 6250.16 6529.49 90.34 o 4 7 0 2682.51 2858.95 40.44 o 5 7 0 2245.62 2335.53 33.37 o 6 7 0 281.68 290.36 7.44 o 7 7 0 334.19 337.73 11.63 o 8 7 0 898.00 907.33 22.98 o 0 8 0 2026.23 2119.07 45.72 o 1 8 0 184.05 218.17 5.21 o 2 8 0 476.21 494.80 8.32 o 3 8 0 220.91 233.23 6.45 o 4 8 0 321.37 312.35 6.99 o 5 8 0 1086.62 1134.70 17.45 o 6 8 0 60.20 57.24 3.29 o 7 8 0 4.22 5.32 5.32 o 1 9 0 8420.92 8776.45 115.08 o 2 9 0 670.82 734.75 11.51 o 3 9 0 3614.25 3694.95 64.35 o 4 9 0 811.64 820.30 18.27 o 5 9 0 2079.95 2151.01 31.27 o 6 9 0 1822.20 1880.90 31.66 o 7 9 0 486.39 473.16 14.85 o 0 10 0 163.26 160.17 7.74 o 1 10 0 225.57 243.35 6.23 o 2 10 0 170.57 161.18 6.21 o 3 10 0 599.83 624.67 11.41 o 4 10 0 802.13 779.18 14.21 o 5 10 0 122.74 125.23 4.97 o 6 10 0 7.57 0.93 4.62 o 7 10 0 18.32 10.84 6.88 o 1 11 0 2685.12 2855.24 38.85 o 2 11 0 543.99 591.72 11.94 o 3 11 0 3124.69 3285.56 50.65 o 4 11 0 809.64 866.83 14.85 o 5 11 0 1210.13 1279.18 23.65 o 6 11 0 1484.15 1531.73 29.27 o 0 12 0 79.98 72.10 6.12 o 1 12 0 30.25 52.52 4.63 o 2 12 0 614.48 616.07 11.07 o 3 12 0 61.52 68.72 3.97 o 4 12 0 5.96 8.51 4.19 o 5 12 0 188.21 183.46 8.21 o 6 12 0 64.94 65.51 5.74 o 1 13 0 3612.23 3837.14 73.14 o 2 13 0 161.67 160.36 8.63 o 3 13 0 2621.23 2685.29 44.76 o 4 13 0 664.67 657.41 14.06 o 5 13 0 1311.67 1347.46 21.84 o 0 14 0 2904.92 2982.64 58.74 o 1 14 0 256.34 273.89 9.39 o 2 14 0 947.76 989.10 16.18 o 3 14 0 718.17 727.21 13.22 o 4 14 0 304.35 286.97 15.08 o 1 15 0 2051.03 2166.69 30.96 o 2 15 0 120.07 114.83 5.80 o 3 15 0 546.72 558.38 17.93 o 0 16 0 2258.04 2393.40 48.23 o 1 16 0 4.77 8.64 4.88 o 2 16 0 1558.42 1554.23 30.24 o -8 1 1 1200.93 1233.09 23.08 o -7 1 1 1891.48 1901.97 33.53 o -6 1 1 5543.33 5702.10 84.05 o -5 1 1 1.16 4.97 1.60 o -4 1 1 7336.21 6983.46 102.05 o -3 1 1 1813.41 2003.97 42.70 o -2 1 1 9273.93 8613.03 177.68 o -1 1 1 4353.53 4023.62 67.79 o 0 1 1 4349.37 3761.27 48.29 o 1 1 1 1778.27 1683.21 21.10 o 2 1 1 6519.19 6237.60 81.23 o 3 1 1 4759.16 4636.79 60.68 o 4 1 1 3097.58 3130.01 39.39 o 5 1 1 4231.24 4164.22 52.30 o 6 1 1 211.59 217.19 5.63 o 7 1 1 3901.25 3896.15 63.06 o 8 1 1 456.46 444.10 10.26 o -8 2 1 1.79 -3.19 3.19 o -7 2 1 22.78 22.67 3.08 o -6 2 1 610.33 586.44 13.00 o -5 2 1 43.46 44.11 2.34 o -4 2 1 4.67 4.70 1.65 o -3 2 1 1994.00 2067.46 30.79 o -2 2 1 531.98 549.68 8.60 o -1 2 1 655.65 676.78 8.03 o 0 2 1 224.35 224.53 3.21 o 1 2 1 790.87 810.29 11.51 o 2 2 1 382.44 390.69 5.66 o 3 2 1 815.75 837.98 11.65 o 4 2 1 1045.27 1058.17 14.62 o 5 2 1 4.67 2.66 1.70 o 6 2 1 49.47 43.49 2.47 o 7 2 1 397.15 406.58 9.14 o 8 2 1 54.85 48.11 4.40 o -8 3 1 1294.62 1316.99 22.43 o -7 3 1 97.08 89.17 4.01 o -6 3 1 2481.62 2484.29 40.06 o -5 3 1 544.06 564.96 9.77 o -4 3 1 8773.86 8623.65 125.99 o -3 3 1 143.02 154.38 3.51 o -2 3 1 9223.13 8767.45 136.55 o -1 3 1 1842.60 1859.08 23.40 o 0 3 1 8988.79 8132.33 100.79 o 1 3 1 5219.84 4841.16 63.20 o 2 3 1 4120.23 3992.88 52.29 o 3 3 1 5436.77 5311.53 69.54 o 4 3 1 823.23 841.92 11.40 o 5 3 1 6059.96 6243.54 78.09 o 6 3 1 5.98 4.33 1.93 o 7 3 1 1507.75 1501.25 27.22 o 8 3 1 274.10 250.29 8.16 o -8 4 1 253.77 249.45 6.93 o -7 4 1 1193.23 1182.97 20.02 o -6 4 1 45.18 44.61 2.54 o -5 4 1 2890.27 3014.49 42.29 o -4 4 1 48.04 50.94 2.62 o -3 4 1 1486.64 1471.62 18.88 o -2 4 1 49.51 46.50 1.87 o -1 4 1 5157.51 5123.78 66.97 o 0 4 1 1684.57 1702.42 22.68 o 1 4 1 2784.71 2743.54 36.16 o 2 4 1 3311.32 3396.94 42.61 o 3 4 1 549.55 557.91 7.88 o 4 4 1 966.09 966.58 13.01 o 5 4 1 259.26 252.51 4.92 o 6 4 1 2011.41 2070.21 26.79 o 7 4 1 295.81 284.66 8.09 o 8 4 1 608.73 586.11 12.13 o -8 5 1 1055.45 1026.09 22.22 o -7 5 1 318.49 324.81 10.27 o -6 5 1 764.56 781.31 15.93 o -5 5 1 8.97 6.32 2.88 o -4 5 1 1786.72 1694.13 24.25 o -3 5 1 985.84 1115.98 14.65 o -2 5 1 5116.28 5069.98 66.57 o -1 5 1 37.26 38.10 2.26 o 0 5 1 15492.32 14440.74 197.99 o 1 5 1 11202.47 10826.57 148.61 o 2 5 1 651.98 633.53 8.81 o 3 5 1 3485.99 3532.02 42.56 o 4 5 1 61.26 78.84 2.74 o 5 5 1 1328.56 1320.39 17.55 o 6 5 1 36.72 37.30 2.40 o 7 5 1 640.57 645.27 12.93 o 8 5 1 41.10 42.28 4.42 o -8 6 1 371.09 363.90 12.36 o -7 6 1 1419.69 1376.25 28.79 o -6 6 1 159.41 170.52 7.91 o -5 6 1 4006.32 4065.53 70.10 o -4 6 1 82.16 92.55 3.43 o -3 6 1 5640.06 5585.57 77.32 o -2 6 1 963.94 903.97 13.94 o -1 6 1 4166.90 4241.47 59.03 o 0 6 1 1204.49 1161.27 16.11 o 1 6 1 2459.09 2476.79 32.98 o 2 6 1 2104.98 2194.76 28.00 o 3 6 1 1602.65 1556.30 20.27 o 4 6 1 4020.35 4102.41 51.73 o 5 6 1 125.31 118.48 3.62 o 6 6 1 2448.05 2479.25 31.91 o 7 6 1 0.06 -1.45 3.25 o 8 6 1 1166.64 1187.53 26.38 o -8 7 1 139.76 137.14 7.88 o -7 7 1 144.86 126.93 6.45 o -6 7 1 621.13 599.10 14.65 o -5 7 1 4.86 2.29 2.11 o -4 7 1 116.76 114.76 3.72 o -3 7 1 51.68 53.34 2.95 o -2 7 1 2745.79 2669.97 34.08 o -1 7 1 856.12 834.39 12.30 o 0 7 1 379.57 351.82 6.05 o 1 7 1 55.99 43.51 2.12 o 2 7 1 1106.86 1092.75 15.51 o 3 7 1 1833.17 1872.92 25.55 o 4 7 1 252.90 252.05 6.24 o 5 7 1 28.51 23.02 2.96 o 6 7 1 18.92 18.46 3.05 o 7 7 1 542.42 524.04 12.92 o 8 7 1 19.56 25.35 7.64 o -7 8 1 1771.62 1721.66 35.23 o -6 8 1 336.61 334.99 11.09 o -5 8 1 1570.64 1620.69 23.59 o -4 8 1 199.30 187.98 5.46 o -3 8 1 5020.62 5112.44 67.57 o -2 8 1 512.46 485.83 7.82 o -1 8 1 3048.57 2976.74 39.88 o 0 8 1 2262.65 2192.24 28.36 o 1 8 1 3825.69 3749.63 47.51 o 2 8 1 1788.87 1750.68 25.46 o 3 8 1 1511.29 1499.32 20.99 o 4 8 1 2653.33 2673.68 48.86 o 5 8 1 591.57 612.29 11.04 o 6 8 1 1107.11 1145.23 17.99 o 7 8 1 11.61 1.57 3.38 o -7 9 1 30.01 15.82 5.84 o -6 9 1 259.76 243.11 10.27 o -5 9 1 96.55 99.67 4.27 o -4 9 1 1705.88 1687.04 33.55 o -3 9 1 450.05 439.29 8.29 o -2 9 1 33.18 32.56 2.43 o -1 9 1 200.24 204.00 5.48 o 0 9 1 13.29 12.23 2.44 o 1 9 1 0.97 1.53 2.31 o 2 9 1 376.03 374.81 7.42 o 3 9 1 1.61 -1.39 2.56 o 4 9 1 336.98 324.59 7.05 o 5 9 1 1444.70 1460.53 22.27 o 6 9 1 0.05 -3.11 3.48 o 7 9 1 125.08 119.85 7.95 o -7 10 1 1377.88 1337.91 47.59 o -6 10 1 92.11 88.92 7.85 o -5 10 1 4609.63 4503.57 65.40 o -4 10 1 0.46 -2.53 3.02 o -3 10 1 3488.07 3497.14 47.14 o -2 10 1 359.82 332.94 6.82 o -1 10 1 9791.65 9944.12 130.35 o 0 10 1 1826.57 1848.28 24.53 o 1 10 1 3608.42 3505.37 47.08 o 2 10 1 6552.24 6415.71 96.29 o 3 10 1 1273.26 1238.59 19.21 o 4 10 1 2370.42 2414.69 35.21 o 5 10 1 293.95 289.25 8.25 o 6 10 1 3226.51 3283.90 53.63 o 7 10 1 8.11 6.67 6.34 o -6 11 1 4.52 -0.02 3.68 o -5 11 1 14.21 13.07 3.93 o -4 11 1 92.64 82.34 4.34 o -3 11 1 0.51 1.01 3.48 o -2 11 1 800.00 766.33 12.57 o -1 11 1 208.72 202.10 6.50 o 0 11 1 179.41 169.90 6.16 o 1 11 1 222.83 215.78 6.68 o 2 11 1 518.45 504.94 9.66 o 3 11 1 402.01 387.72 8.47 o 4 11 1 1.53 2.08 4.64 o 5 11 1 86.43 85.29 5.52 o 6 11 1 0.17 -3.77 3.77 o -6 12 1 47.48 13.80 6.71 o -5 12 1 1766.08 1850.11 31.87 o -4 12 1 79.10 83.91 4.74 o -3 12 1 4359.61 4585.98 64.83 o -2 12 1 192.60 217.70 7.29 o -1 12 1 1111.62 1180.20 16.93 o 0 12 1 1189.59 1223.71 23.08 o 1 12 1 2138.37 2219.54 34.67 o 2 12 1 578.88 585.71 13.35 o 3 12 1 729.99 768.03 13.83 o 4 12 1 3276.68 3311.60 50.75 o 5 12 1 23.55 21.15 4.71 o 6 12 1 1307.23 1334.13 43.21 o -5 13 1 13.54 7.49 5.50 o -4 13 1 641.49 626.18 12.62 o -3 13 1 78.40 87.27 4.57 o -2 13 1 103.01 118.53 5.55 o -1 13 1 47.42 60.80 5.95 o 0 13 1 197.22 199.35 10.40 o 1 13 1 42.30 43.14 5.33 o 2 13 1 60.44 72.45 5.81 o 3 13 1 83.72 93.86 5.32 o 4 13 1 225.06 218.43 10.72 o 5 13 1 417.50 416.22 12.31 o -4 14 1 3.34 -4.19 4.98 o -3 14 1 1545.90 1514.59 29.48 o -2 14 1 249.37 241.79 8.44 o -1 14 1 2439.25 2504.34 34.98 o 0 14 1 540.72 563.31 12.59 o 1 14 1 1129.26 1143.94 21.56 o 2 14 1 1561.50 1527.83 22.91 o 3 14 1 608.37 552.84 11.61 o 4 14 1 1074.87 1056.64 18.80 o -3 15 1 165.44 132.05 6.77 o -2 15 1 503.62 490.12 14.20 o -1 15 1 166.56 148.80 5.96 o 0 15 1 863.47 933.09 15.92 o 1 15 1 527.85 575.44 12.75 o 2 15 1 417.23 394.00 10.46 o 3 15 1 259.15 245.94 11.72 o -2 16 1 113.46 118.81 9.44 o -1 16 1 724.01 687.95 20.41 o 0 16 1 248.05 256.23 12.81 o 1 16 1 431.65 438.79 11.29 o 2 16 1 498.83 449.29 16.71 o -8 0 2 2561.51 2676.43 86.67 o -7 0 2 199.16 226.31 7.84 o -6 0 2 1600.32 1637.62 35.33 o -5 0 2 483.96 452.34 17.92 o -4 0 2 3408.05 3404.41 101.20 o -3 0 2 5077.12 5065.66 148.80 o -2 0 2 10720.51 10579.33 308.04 o -1 0 2 4056.33 3950.09 66.54 o 0 0 2 9589.91 9069.12 152.21 o 2 0 2 18.13 19.45 1.78 o 3 0 2 4883.27 4705.78 87.40 o 4 0 2 786.91 791.89 16.11 o 5 0 2 5502.58 5819.06 98.90 o 6 0 2 316.40 317.06 9.86 o 7 0 2 999.76 993.69 19.25 o 8 0 2 176.74 177.55 11.07 o -8 1 2 3.03 -1.39 2.88 o -7 1 2 9.74 7.08 2.24 o -6 1 2 9.63 8.28 1.80 o -5 1 2 112.41 102.30 6.05 o -4 1 2 407.46 470.25 12.12 o -3 1 2 1085.74 1213.03 26.33 o -2 1 2 1530.28 1593.94 27.27 o -1 1 2 709.64 790.90 10.13 o 0 1 2 5926.62 5825.38 69.34 o 1 1 2 1208.21 1251.86 16.01 o 2 1 2 387.59 405.52 5.94 o 3 1 2 84.06 82.29 2.93 o 4 1 2 1473.38 1592.00 21.60 o 5 1 2 9.05 9.63 2.03 o 6 1 2 93.59 93.93 3.98 o 7 1 2 21.82 20.01 2.64 o 8 1 2 0.62 -4.02 4.38 o -8 2 2 1596.88 1616.06 27.03 o -7 2 2 170.47 149.35 5.51 o -6 2 2 2501.32 2485.20 37.36 o -5 2 2 896.03 934.34 14.79 o -4 2 2 4216.68 4099.11 69.66 o -3 2 2 697.33 593.28 9.29 o -2 2 2 4452.61 4342.42 63.44 o -1 2 2 13542.85 12241.18 290.91 o 0 2 2 1586.60 1565.93 18.98 o 1 2 2 668.16 532.69 6.97 o 2 2 2 208.57 210.36 3.90 o 3 2 2 10193.66 9802.58 121.97 o 4 2 2 291.52 295.50 5.44 o 5 2 2 1899.19 1831.31 22.88 o 6 2 2 384.94 381.14 6.70 o 7 2 2 1457.13 1477.05 19.15 o 8 2 2 525.72 525.23 11.93 o -8 3 2 0.05 0.30 3.95 o -7 3 2 1207.03 1209.23 19.53 o -6 3 2 293.81 285.96 6.22 o -5 3 2 120.58 118.24 4.11 o -4 3 2 573.61 530.82 8.90 o -3 3 2 600.00 558.92 8.99 o -2 3 2 560.08 539.34 7.62 o -1 3 2 97.60 83.61 2.02 o 0 3 2 1293.60 1228.34 17.20 o 1 3 2 16.89 14.93 1.26 o 2 3 2 1523.49 1463.51 18.81 o 3 3 2 251.68 279.29 4.86 o 4 3 2 345.84 335.76 5.82 o 5 3 2 40.15 41.31 2.52 o 6 3 2 664.66 663.91 9.77 o 7 3 2 40.77 37.42 2.76 o 8 3 2 369.09 357.92 10.04 o -8 4 2 1209.48 1274.54 19.64 o -7 4 2 1.04 0.95 2.89 o -6 4 2 5504.07 5741.77 84.54 o -5 4 2 360.50 350.61 6.95 o -4 4 2 4612.59 4724.51 69.52 o -3 4 2 5594.13 5790.53 90.65 o -2 4 2 2381.48 2526.89 30.43 o -1 4 2 3544.78 3476.47 41.68 o 0 4 2 307.66 285.51 4.54 o 1 4 2 1553.22 1455.85 18.73 o 2 4 2 112.66 108.12 3.02 o 3 4 2 5003.98 4924.63 61.68 o 4 4 2 4.35 6.80 2.00 o 5 4 2 3782.10 3847.13 46.64 o 6 4 2 1157.79 1176.82 15.63 o 7 4 2 1497.39 1590.71 22.74 o 8 4 2 993.44 999.58 18.13 o -8 5 2 0.48 -5.13 5.29 o -7 5 2 940.87 942.01 18.82 o -6 5 2 116.44 126.12 5.43 o -5 5 2 5046.87 5058.47 80.03 o -4 5 2 346.40 354.80 7.70 o -3 5 2 1156.41 1188.32 15.54 o -2 5 2 1616.57 1642.49 21.05 o -1 5 2 6981.76 7234.53 90.14 o 0 5 2 2582.37 2620.07 34.72 o 1 5 2 180.30 180.74 3.74 o 2 5 2 3872.51 3791.14 49.95 o 3 5 2 1209.43 1355.83 18.64 o 4 5 2 2241.63 2314.83 29.76 o 5 5 2 38.15 34.15 2.57 o 6 5 2 970.46 983.92 13.51 o 7 5 2 1579.57 1610.76 23.09 o 8 5 2 464.71 464.86 11.39 o -8 6 2 560.74 573.03 14.71 o -7 6 2 22.99 21.58 4.86 o -6 6 2 1072.01 1097.12 19.51 o -5 6 2 1794.15 1778.38 29.53 o -4 6 2 722.93 745.86 14.84 o -3 6 2 1961.10 1998.30 26.90 o -2 6 2 25.75 15.83 1.63 o -1 6 2 2689.50 2792.89 35.41 o 0 6 2 126.93 115.06 3.40 o 1 6 2 3783.91 3957.52 55.00 o 2 6 2 747.04 833.15 12.05 o 3 6 2 1179.02 1158.55 15.59 o 4 6 2 64.93 73.72 3.28 o 5 6 2 2277.88 2361.55 30.61 o 6 6 2 41.80 41.92 2.97 o 7 6 2 791.89 817.43 13.33 o -7 7 2 1553.06 1535.42 29.19 o -6 7 2 114.64 112.14 6.27 o -5 7 2 815.92 787.43 17.32 o -4 7 2 1571.68 1569.20 21.58 o -3 7 2 4911.62 5114.52 67.36 o -2 7 2 4894.66 5000.11 62.75 o -1 7 2 226.19 177.23 4.31 o 0 7 2 5934.67 6031.14 75.55 o 1 7 2 712.38 736.39 10.98 o 2 7 2 5654.86 5886.54 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