# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mo_11cn_rme5_0m in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 521.12 _exptl_crystal_F_000 2416.00 _reflns_d_resolution_high 0.7493 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.1306 _cell_length_b 27.6732 _cell_length_c 20.2010 _cell_angle_alpha 90.000 _cell_angle_beta 94.610 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 -26 1476.26 1397.33 415.49 o 0 0 -26 5464.52 5641.26 608.40 o 2 0 -26 1363.44 1033.78 331.40 o 4 0 -26 792.93 1147.54 326.46 o -1 1 -26 32.75 706.78 240.65 o 1 1 -26 476.32 708.51 452.59 o 3 1 -26 74.69 527.60 205.27 o -2 2 -26 864.57 1200.95 476.08 o 0 2 -26 4254.52 4671.76 391.68 o 2 2 -26 1967.04 1786.21 271.13 o 4 2 -26 1752.40 1994.09 260.89 o -1 3 -26 1216.03 1349.21 279.90 o 1 3 -26 1225.95 843.44 368.50 o 3 3 -26 1577.80 1189.41 421.67 o 0 4 -26 1541.34 1700.12 280.97 o 2 4 -26 1331.16 1316.41 252.42 o -1 5 -26 2044.17 2078.71 310.22 o 1 5 -26 1388.88 1416.44 281.94 o 3 5 -26 1262.66 1253.89 366.03 o 0 6 -26 423.13 399.57 220.71 o 2 6 -26 294.09 344.95 206.30 o -1 7 -26 702.81 959.58 398.18 o 1 7 -26 1271.15 1769.99 335.11 o 3 7 -26 404.71 944.74 370.97 o 0 8 -26 565.61 642.63 234.54 o 2 8 -26 71.30 -291.83 291.83 o 1 9 -26 882.93 1031.30 395.70 o -3 1 -25 2239.79 2120.98 330.51 o -1 1 -25 3590.05 3647.42 356.43 o 1 1 -25 5178.49 5849.84 412.54 o 3 1 -25 2090.65 2676.13 311.62 o 5 1 -25 2365.27 2608.11 285.89 o -2 2 -25 687.11 699.20 250.58 o 0 2 -25 1724.79 1673.95 513.18 o 2 2 -25 856.62 1310.39 541.62 o 4 2 -25 692.27 635.16 194.37 o -3 3 -25 3710.52 2966.80 366.29 o -1 3 -25 2492.78 2728.68 329.36 o 1 3 -25 1377.11 1834.07 283.18 o 3 3 -25 959.60 921.94 233.71 o 5 3 -25 1888.50 1154.63 227.47 o -2 4 -25 553.82 387.76 440.22 o 0 4 -25 1396.95 1403.86 265.86 o 2 4 -25 770.45 1128.19 227.50 o 4 4 -25 2486.86 2841.72 283.86 o -3 5 -25 3014.43 2887.32 505.76 o -1 5 -25 1333.58 1667.83 275.99 o 1 5 -25 120.92 -103.56 305.43 o 3 5 -25 988.85 985.93 220.11 o 5 5 -25 339.41 234.95 296.78 o -2 6 -25 1639.12 1702.17 297.66 o 0 6 -25 1188.26 1149.08 256.28 o 2 6 -25 347.21 284.29 189.40 o 4 6 -25 2031.88 1328.08 370.97 o -3 7 -25 69.79 -190.43 321.51 o -1 7 -25 277.00 157.31 205.99 o 1 7 -25 365.48 286.76 210.22 o 3 7 -25 520.35 593.56 323.98 o 5 7 -25 600.20 850.76 353.66 o -2 8 -25 580.50 307.11 236.07 o 0 8 -25 1142.05 1600.61 271.96 o 2 8 -25 367.24 183.01 306.67 o 4 8 -25 1110.64 623.23 348.71 o -1 9 -25 548.04 352.82 223.41 o 1 9 -25 254.03 503.52 231.24 o 3 9 -25 231.34 254.73 323.98 o -2 10 -25 541.03 239.90 368.50 o 0 10 -25 721.85 774.05 226.81 o 2 10 -25 699.34 462.48 341.30 o 4 10 -25 1336.49 1060.98 385.81 o -1 11 -25 2226.14 2270.13 308.36 o 1 11 -25 841.21 1100.55 422.91 o 3 11 -25 375.25 126.13 319.04 o 0 12 -25 40.35 -183.01 183.01 o 2 12 -25 698.77 264.63 361.08 o 1 13 -25 568.98 504.52 385.81 o -4 0 -24 1439.01 1644.65 430.33 o -2 0 -24 2847.29 2512.72 469.90 o 0 0 -24 8658.02 9232.28 662.80 o 2 0 -24 3938.43 4755.87 489.68 o 4 0 -24 8059.59 8737.65 593.56 o 6 0 -24 1420.71 1159.91 314.09 o -3 1 -24 121.63 764.13 298.01 o -1 1 -24 286.13 498.08 217.72 o 1 1 -24 436.13 587.64 207.18 o 3 1 -24 831.32 1037.37 210.68 o 5 1 -24 463.53 565.75 194.98 o -4 2 -24 1881.85 1728.66 312.59 o -2 2 -24 2618.86 2726.18 326.14 o 0 2 -24 3506.34 4057.31 346.14 o 2 2 -24 2626.16 2855.12 285.78 o 4 2 -24 4137.76 4675.50 368.50 o 6 2 -24 1065.89 1293.91 227.99 o -3 3 -24 663.27 552.34 238.04 o -1 3 -24 1674.88 1932.81 488.45 o 1 3 -24 2051.43 1824.35 262.66 o 3 3 -24 1166.56 905.77 205.56 o 5 3 -24 2552.03 2454.84 279.47 o -4 4 -24 3087.14 2960.71 581.19 o -2 4 -24 1379.38 1261.41 263.04 o 0 4 -24 1713.25 1498.19 257.21 o 2 4 -24 286.20 207.43 172.28 o 4 4 -24 1942.82 1946.40 243.63 o 6 4 -24 255.81 226.62 175.64 o -3 5 -24 1790.07 2104.31 315.15 o -1 5 -24 2093.90 2784.26 419.20 o 1 5 -24 1339.87 1090.53 229.36 o 3 5 -24 888.29 656.09 195.87 o 5 5 -24 2875.50 2559.68 622.00 o -4 6 -24 542.30 351.39 427.86 o -2 6 -24 953.90 1391.35 267.54 o 0 6 -24 3223.82 2993.82 322.99 o 2 6 -24 12.58 -13.76 227.53 o 4 6 -24 225.75 247.32 289.36 o 6 6 -24 807.66 677.64 328.93 o -3 7 -24 1895.31 1662.61 448.88 o -1 7 -24 1293.40 1070.40 272.05 o 1 7 -24 849.03 670.96 210.08 o 3 7 -24 622.68 437.75 314.09 o 5 7 -24 1294.58 1112.92 370.97 o -4 8 -24 1563.83 1610.18 321.85 o -2 8 -24 342.97 182.92 227.53 o 0 8 -24 1558.09 1861.34 275.64 o 2 8 -24 223.16 269.02 181.61 o 4 8 -24 352.66 -123.66 286.89 o 6 8 -24 1011.13 877.97 356.13 o -3 9 -24 234.51 350.78 237.63 o -1 9 -24 1710.90 2185.13 511.94 o 1 9 -24 1767.89 1950.83 570.06 o 3 9 -24 230.87 284.41 333.88 o 5 9 -24 1468.13 1981.00 442.69 o -2 10 -24 709.25 940.27 257.85 o 0 10 -24 973.56 1342.83 290.60 o 2 10 -24 944.74 791.41 346.24 o 4 10 -24 462.48 -187.96 311.62 o -3 11 -24 417.06 280.04 233.45 o -1 11 -24 408.95 273.12 212.68 o 1 11 -24 681.58 744.42 378.39 o 3 11 -24 994.72 643.02 356.13 o 5 11 -24 1409.45 843.35 390.76 o -2 12 -24 2505.38 1775.45 305.58 o 0 12 -24 2623.36 2690.38 304.51 o 2 12 -24 1496.71 1384.97 417.96 o 4 12 -24 705.80 420.44 361.08 o -1 13 -24 122.85 354.93 262.15 o 1 13 -24 268.50 479.79 368.50 o 3 13 -24 671.70 1056.04 395.70 o -2 14 -24 1156.96 1283.57 455.06 o 0 14 -24 2516.18 2421.05 304.67 o 2 14 -24 2224.91 1778.20 474.85 o 4 14 -24 2260.33 2453.37 519.36 o -1 15 -24 221.98 610.87 400.65 o 1 15 -24 588.77 1006.57 427.86 o 3 15 -24 469.62 635.60 403.12 o 0 16 -24 2978.96 3032.09 600.98 o 2 16 -24 1846.85 1904.33 482.26 o -5 1 -23 1424.47 1019.27 306.67 o -3 1 -23 1110.06 1127.77 261.23 o -1 1 -23 2479.50 2524.21 295.77 o 1 1 -23 3262.39 3666.49 315.65 o 3 1 -23 7002.35 6579.09 366.93 o 5 1 -23 5897.33 6210.43 357.47 o 7 1 -23 605.49 620.20 205.80 o -4 2 -23 373.39 199.33 216.32 o -2 2 -23 16.57 -90.39 189.44 o 0 2 -23 1290.80 1139.70 230.76 o 2 2 -23 401.80 94.11 296.78 o 4 2 -23 1923.17 1725.84 267.10 o 6 2 -23 1011.57 1073.23 210.82 o -5 3 -23 2234.44 1979.64 456.30 o -3 3 -23 1875.27 1837.57 292.26 o -1 3 -23 1748.36 1774.80 269.23 o 1 3 -23 1894.91 2595.16 316.56 o 3 3 -23 2803.94 3070.17 571.30 o 5 3 -23 2314.93 2810.00 651.68 o 7 3 -23 672.49 508.95 198.95 o -4 4 -23 1625.20 1576.02 639.31 o -2 4 -23 1260.00 1421.57 315.33 o 0 4 -23 3916.44 4163.59 737.00 o 2 4 -23 1403.86 1474.62 219.36 o 4 4 -23 3772.72 4011.62 861.89 o 6 4 -23 1801.68 1913.15 813.67 o -5 5 -23 1358.03 1791.40 416.73 o -3 5 -23 1721.95 1883.95 307.06 o -1 5 -23 3111.93 3464.04 338.00 o 1 5 -23 1881.52 1858.82 247.79 o 3 5 -23 1653.79 1511.76 216.86 o 5 5 -23 446.25 868.76 239.90 o 7 5 -23 1958.43 1716.16 251.30 o -4 6 -23 4059.96 4672.04 426.16 o -2 6 -23 1947.24 2259.60 497.10 o 0 6 -23 3895.21 4476.60 557.70 o 2 6 -23 312.33 283.75 168.00 o 4 6 -23 1924.25 2182.00 295.54 o 6 6 -23 257.31 312.03 298.01 o -5 7 -23 9.44 325.09 245.08 o -3 7 -23 310.88 172.89 218.27 o -1 7 -23 1435.25 1619.51 265.50 o 1 7 -23 1653.27 1706.70 416.73 o 3 7 -23 350.36 427.27 170.65 o 5 7 -23 352.75 234.95 294.31 o 7 7 -23 1529.62 1780.67 417.96 o -4 8 -23 3959.78 3823.95 417.12 o -2 8 -23 4893.20 4616.36 396.93 o 0 8 -23 4851.20 4650.22 363.67 o 2 8 -23 264.60 434.33 168.50 o 4 8 -23 1255.91 981.84 353.66 o 6 8 -23 753.48 1152.49 368.50 o -5 9 -23 1698.42 1701.53 504.52 o -3 9 -23 1898.62 1825.56 299.66 o -1 9 -23 2191.74 2618.28 300.89 o 1 9 -23 1751.95 2002.77 250.58 o 3 9 -23 1533.09 749.37 346.24 o 5 9 -23 516.36 200.33 304.20 o -4 10 -23 1607.74 1551.15 492.16 o -2 10 -23 2152.47 2429.45 319.09 o 0 10 -23 1821.41 2152.25 492.16 o 2 10 -23 299.85 -183.01 286.89 o 4 10 -23 1616.91 1486.36 417.96 o 6 10 -23 287.42 113.77 289.36 o -3 11 -23 2961.35 2878.80 620.76 o -1 11 -23 5806.13 4802.65 396.94 o 1 11 -23 3279.54 3201.08 385.81 o 3 11 -23 632.65 358.61 338.82 o 5 11 -23 3685.21 3722.10 544.09 o -4 12 -23 10.64 -11.52 443.93 o -2 12 -23 2630.97 3080.06 353.33 o 0 12 -23 235.76 64.62 241.13 o 2 12 -23 1523.26 1429.48 417.96 o 4 12 -23 176.30 484.74 363.55 o 6 12 -23 468.62 -37.10 326.46 o -3 13 -23 1733.55 2111.80 332.68 o -1 13 -23 7240.66 7096.44 461.17 o 1 13 -23 884.87 427.86 356.13 o 3 13 -23 2210.95 1491.31 430.33 o 5 13 -23 2885.04 2579.50 507.00 o -2 14 -23 4285.26 3113.70 613.34 o 0 14 -23 1310.94 1558.39 273.28 o 2 14 -23 1313.56 2094.76 492.16 o 4 14 -23 427.33 1164.85 403.12 o -3 15 -23 107.14 -71.72 366.03 o -1 15 -23 2959.23 3126.07 596.03 o 1 15 -23 1953.12 1184.64 435.27 o 3 15 -23 2704.61 2107.13 521.84 o 5 15 -23 2500.82 2282.72 504.52 o -2 16 -23 2340.54 2112.07 539.15 o 0 16 -23 2031.03 1405.98 260.64 o 2 16 -23 666.79 1592.71 452.59 o 4 16 -23 2069.96 1681.74 482.26 o -1 17 -23 996.30 555.88 337.59 o 1 17 -23 517.44 870.55 450.11 o 3 17 -23 2451.42 2955.42 566.35 o 0 18 -23 1738.73 1452.35 504.52 o 2 18 -23 1878.00 1429.48 487.21 o 1 19 -23 174.13 207.74 422.91 o -6 0 -22 1890.54 1896.91 467.43 o -4 0 -22 1951.17 1750.99 410.54 o -2 0 -22 1848.04 2547.35 413.02 o 0 0 -22 2063.05 2483.05 385.81 o 2 0 -22 1720.01 1859.81 319.04 o 4 0 -22 11092.59 12303.93 692.48 o 6 0 -22 4705.19 5406.31 514.42 o 8 0 -22 2570.24 2638.85 422.91 o -5 1 -22 494.90 340.39 236.89 o -3 1 -22 413.85 777.17 232.87 o -1 1 -22 208.41 193.97 416.73 o 1 1 -22 633.02 766.11 248.55 o 3 1 -22 491.59 642.56 186.09 o 5 1 -22 745.40 627.80 192.91 o 7 1 -22 135.96 227.65 289.36 o -6 2 -22 2283.60 2775.63 508.23 o -4 2 -22 1195.76 1166.78 261.57 o -2 2 -22 1125.70 1285.09 242.16 o 0 2 -22 2537.74 2480.14 279.59 o 2 2 -22 1035.95 950.03 244.84 o 4 2 -22 6645.65 6661.00 360.97 o 6 2 -22 1655.03 1486.27 226.42 o 8 2 -22 3421.83 3147.92 314.72 o -5 3 -22 4681.88 3952.42 413.02 o -3 3 -22 1774.65 1545.90 356.13 o -1 3 -22 2028.16 1988.48 555.22 o 1 3 -22 926.47 706.98 315.33 o 3 3 -22 1276.99 1135.12 204.95 o 5 3 -22 1935.28 1866.33 229.87 o 7 3 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1425.56 226.99 o -6 8 -22 928.20 890.17 294.35 o -4 8 -22 621.95 361.17 234.32 o -2 8 -22 1412.58 1364.78 260.85 o 0 8 -22 1833.34 1817.51 448.88 o 2 8 -22 1490.37 1533.84 204.09 o 4 8 -22 90.89 54.41 269.57 o 6 8 -22 313.56 373.45 323.98 o -5 9 -22 2071.08 1905.56 370.97 o -3 9 -22 1486.38 1743.89 296.05 o -1 9 -22 3749.51 4108.36 350.60 o 1 9 -22 1951.53 2584.70 380.87 o 3 9 -22 1010.62 962.06 351.19 o 5 9 -22 2490.72 2468.21 460.01 o 7 9 -22 10.83 281.94 309.14 o -4 10 -22 2686.80 2753.85 358.29 o -2 10 -22 1299.01 1557.62 440.22 o 0 10 -22 3715.96 3906.03 320.30 o 2 10 -22 771.62 685.06 328.93 o 4 10 -22 1269.35 1041.20 348.71 o 6 10 -22 332.32 -56.88 294.31 o -5 11 -22 1569.52 1572.68 320.21 o -3 11 -22 576.87 803.74 256.63 o -1 11 -22 1605.92 1460.60 692.48 o 1 11 -22 173.99 538.15 302.96 o 3 11 -22 2104.94 2126.91 457.53 o 5 11 -22 1813.60 1543.25 415.49 o 7 11 -22 49.27 746.89 353.66 o -4 12 -22 1833.25 3007.84 378.99 o -2 12 -22 1435.27 1426.76 267.91 o 0 12 -22 4940.08 5352.70 366.47 o 2 12 -22 1526.22 1778.20 420.44 o 4 12 -22 4390.21 2779.82 504.52 o 6 12 -22 615.44 91.51 311.62 o -5 13 -22 219.39 59.36 383.34 o -3 13 -22 638.38 934.28 263.79 o -1 13 -22 114.06 180.57 199.82 o 1 13 -22 504.78 711.79 220.11 o 3 13 -22 2115.25 2967.78 519.36 o 5 13 -22 68.24 -210.22 323.98 o -4 14 -22 2387.90 2225.49 357.19 o -2 14 -22 211.69 106.69 388.28 o 0 14 -22 2666.13 2979.04 304.20 o 2 14 -22 1333.56 1256.36 413.02 o 4 14 -22 5676.10 4473.93 630.65 o 6 14 -22 2208.07 2082.39 497.10 o -3 15 -22 461.73 632.71 250.22 o -1 15 -22 152.25 280.74 247.32 o 1 15 -22 1113.12 840.87 405.60 o 3 15 -22 2318.79 1461.63 440.22 o 5 15 -22 561.75 539.15 393.23 o -4 16 -22 2876.89 2737.78 633.13 o -2 16 -22 211.53 361.22 231.72 o 0 16 -22 2929.37 2590.34 297.74 o 2 16 -22 614.65 529.25 373.45 o 4 16 -22 4931.19 4345.33 618.29 o -3 17 -22 424.69 249.30 243.65 o -1 17 -22 732.95 174.90 215.86 o 1 17 -22 2858.86 2596.81 558.93 o 3 17 -22 598.45 432.80 390.76 o 5 17 -22 2461.09 1978.52 502.05 o -2 18 -22 392.20 235.79 233.30 o 0 18 -22 1146.04 535.22 236.19 o 2 18 -22 9.46 -328.93 351.19 o 4 18 -22 1221.25 1053.56 457.53 o -1 19 -22 919.89 586.57 250.70 o 1 19 -22 1682.66 751.84 469.90 o 3 19 -22 2174.79 2233.26 546.57 o 0 20 -22 806.55 512.45 225.84 o 2 20 -22 339.57 507.00 417.96 o 1 21 -22 3682.26 2955.42 623.23 o -7 1 -21 979.01 830.41 316.56 o -5 1 -21 2589.95 2011.73 565.12 o -3 1 -21 335.80 502.65 214.91 o -1 1 -21 2874.02 3239.68 335.11 o 1 1 -21 2064.57 2097.89 243.08 o 3 1 -21 3922.15 4168.89 379.63 o 5 1 -21 3736.73 4141.67 325.22 o 7 1 -21 3595.91 3977.79 327.89 o 9 1 -21 2663.47 2056.31 301.72 o -6 2 -21 889.38 849.44 271.73 o -4 2 -21 1071.48 997.97 248.83 o -2 2 -21 263.09 143.88 179.19 o 0 2 -21 129.07 256.78 171.14 o 2 2 -21 2508.17 2774.95 257.59 o 4 2 -21 1082.08 1186.45 197.85 o 6 2 -21 103.36 221.76 263.39 o 8 2 -21 1187.73 1112.76 229.56 o -7 3 -21 310.01 168.72 285.65 o -5 3 -21 571.15 427.06 233.22 o -3 3 -21 47.33 236.57 204.04 o -1 3 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