# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' (I) in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 468.47 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.8201 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.6695 _cell_length_b 18.2129 _cell_length_c 19.1940 _cell_angle_alpha 90.000 _cell_angle_beta 106.420 _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 0 22337.07 19926.50 2295.84 o 3 0 0 16375.29 17841.32 1798.25 o 4 0 0 53708.46 56181.41 4771.52 o 5 0 0 26292.18 29200.94 2823.02 o 6 0 0 990.86 2977.48 4372.98 o 7 0 0 30352.90 32363.30 3962.88 o 9 0 0 45835.09 44139.28 8430.93 o 10 0 0 426.01 -383.44 3232.29 o 11 0 0 688.44 2602.21 3349.83 o 12 0 0 629.53 -3123.42 3123.42 o 13 0 0 2300.23 2251.52 2072.33 o 2 1 0 8006.02 6252.06 1061.01 o 3 1 0 51600.44 50384.20 2477.82 o 4 1 0 34623.29 36123.82 2878.54 o 5 1 0 27928.77 26238.54 2662.83 o 6 1 0 498.73 1421.63 1709.86 o 7 1 0 2535.78 1883.26 1560.99 o 8 1 0 55316.37 61549.99 3905.97 o 9 1 0 794.92 1831.47 2034.49 o 10 1 0 260.37 -409.49 2777.85 o 11 1 0 57.69 3696.96 2613.13 o 12 1 0 3423.55 4929.84 3192.79 o 13 1 0 478.18 1971.55 1625.86 o 3 2 0 32310.65 31694.91 1609.19 o 4 2 0 68595.22 63875.88 3793.26 o 5 2 0 11083.13 9928.48 1536.00 o 6 2 0 4711.34 3705.09 1506.00 o 7 2 0 7538.33 10110.00 1780.35 o 8 2 0 2567.07 3203.21 1576.80 o 9 2 0 14716.32 18419.57 2668.35 o 10 2 0 1027.24 -3800.71 3800.71 o 11 2 0 1856.65 -2027.56 2480.43 o 12 2 0 473.25 1306.68 2148.58 o 13 2 0 1797.97 2247.81 1542.78 o 1 3 0 32513.81 29823.49 1550.59 o 2 3 0 54783.30 51721.73 3193.70 o 3 3 0 2681.94 2831.26 1248.37 o 4 3 0 21877.46 19036.30 1891.27 o 5 3 0 39904.67 41570.25 2841.95 o 6 3 0 1252.32 3762.29 1362.65 o 7 3 0 2305.17 3501.96 1561.66 o 8 3 0 8764.95 9956.83 2893.16 o 9 3 0 1564.40 4689.03 4147.54 o 10 3 0 107.03 -3883.56 3883.56 o 11 3 0 2119.16 1086.61 3234.36 o 12 3 0 656.33 -2210.96 2210.96 o 13 3 0 0.15 -560.57 1129.09 o 0 4 0 2069.50 1488.43 733.98 o 1 4 0 33394.55 30338.01 1657.24 o 2 4 0 7000.84 8723.33 1105.71 o 3 4 0 39541.73 38247.23 2425.06 o 4 4 0 914.06 -1119.56 1119.56 o 5 4 0 6680.29 4404.87 1299.75 o 6 4 0 20517.68 19868.28 2030.60 o 7 4 0 2969.44 3043.12 1754.28 o 8 4 0 293.91 306.43 1789.88 o 9 4 0 298.84 -543.44 2737.51 o 10 4 0 7238.74 7627.69 3343.08 o 11 4 0 58.33 486.68 2288.07 o 13 4 0 114.26 241.06 1234.65 o 1 5 0 9279.58 10187.71 983.15 o 2 5 0 103967.64 101640.76 4188.35 o 3 5 0 84551.97 92236.63 4749.12 o 4 5 0 913.93 221.42 1375.06 o 5 5 0 8456.29 7491.82 1471.09 o 6 5 0 19230.56 19017.97 1972.18 o 7 5 0 13317.31 12071.23 2073.32 o 8 5 0 94.31 236.71 2108.82 o 9 5 0 2836.42 235.40 3891.57 o 10 5 0 119.32 4006.51 3395.46 o 11 5 0 3830.13 2948.77 2129.51 o 12 5 0 863.88 3731.41 1608.13 o 13 5 0 660.57 671.94 3244.81 o 0 6 0 36441.72 33817.04 2384.70 o 1 6 0 72075.45 68707.92 3855.18 o 2 6 0 39787.45 39913.71 2172.03 o 3 6 0 13379.29 11777.74 1659.25 o 4 6 0 26272.18 26498.77 1877.35 o 5 6 0 38194.73 40732.87 3249.51 o 6 6 0 20502.84 21242.13 2004.06 o 7 6 0 1889.50 612.89 1481.17 o 8 6 0 2231.41 2327.81 1859.97 o 9 6 0 2197.66 -339.39 1879.07 o 10 6 0 7421.84 10097.66 1967.76 o 11 6 0 1565.28 2606.47 1525.38 o 12 6 0 10.73 254.04 2326.40 o 13 6 0 71.45 -2489.49 2489.49 o 1 7 0 10683.32 11445.55 1086.36 o 2 7 0 36668.38 35178.57 2844.91 o 3 7 0 35279.70 34328.91 2124.29 o 4 7 0 3450.47 444.59 1576.54 o 5 7 0 22.17 967.62 1834.89 o 6 7 0 13917.89 14712.00 1742.26 o 7 7 0 11629.30 9922.05 2173.68 o 8 7 0 2714.15 2942.73 2679.92 o 9 7 0 845.39 335.17 1730.95 o 10 7 0 47.63 1246.88 2741.83 o 11 7 0 1856.11 1150.23 1767.63 o 12 7 0 909.32 1084.27 1637.91 o 0 8 0 19257.84 17790.09 1688.25 o 1 8 0 925.60 1675.80 869.73 o 2 8 0 1304.83 1850.55 2002.16 o 3 8 0 872.04 -982.57 1384.39 o 4 8 0 5018.77 4042.88 1467.93 o 5 8 0 3112.53 4849.73 1387.43 o 6 8 0 5458.23 5144.20 1648.16 o 7 8 0 6.09 -2275.87 2275.87 o 8 8 0 612.27 -2118.03 2118.03 o 9 8 0 1732.62 3734.80 1880.21 o 10 8 0 986.72 5585.65 2871.28 o 11 8 0 335.89 1005.68 1564.68 o 12 8 0 26.79 6762.18 3878.45 o 1 9 0 3120.87 4148.83 1880.95 o 2 9 0 2.40 -895.17 895.17 o 3 9 0 1103.21 2153.96 1648.40 o 4 9 0 1176.11 -712.77 1390.29 o 5 9 0 1625.23 3272.12 1728.01 o 6 9 0 135.83 2593.45 1596.84 o 7 9 0 39.32 -150.07 1669.67 o 8 9 0 698.70 1467.47 1748.07 o 9 9 0 311.29 2703.18 2066.60 o 10 9 0 4.56 -1305.68 2837.32 o 11 9 0 18.79 -986.46 1798.50 o 12 9 0 87.17 4.61 1405.74 o 0 10 0 134.68 274.58 1962.50 o 1 10 0 5810.29 4455.91 1098.83 o 2 10 0 2192.50 2078.18 1008.05 o 3 10 0 7927.60 8372.25 1678.99 o 4 10 0 7.99 -625.59 1426.55 o 5 10 0 3591.78 2820.62 2179.88 o 6 10 0 1269.87 -33.32 1588.97 o 7 10 0 676.07 1604.30 2551.63 o 8 10 0 327.39 -1083.05 2791.93 o 9 10 0 100.35 1587.80 2521.76 o 10 10 0 1716.83 4993.68 5211.16 o 11 10 0 10.96 1627.60 1659.54 o 12 10 0 21.74 613.13 876.89 o 1 11 0 31.76 653.76 990.12 o 2 11 0 34853.66 35308.92 2333.90 o 3 11 0 10842.01 12059.71 1511.75 o 4 11 0 160.05 348.72 1429.31 o 5 11 0 3114.74 4993.48 1582.00 o 6 11 0 7735.61 6903.95 1491.91 o 7 11 0 6870.79 1927.07 4459.69 o 8 11 0 244.37 2612.01 2923.51 o 9 11 0 1736.97 2493.34 1928.10 o 10 11 0 3.22 462.50 2236.42 o 11 11 0 1363.51 1083.27 1102.72 o 0 12 0 735.37 1323.58 1419.26 o 1 12 0 20288.23 16666.84 2039.42 o 2 12 0 7987.71 9719.72 1380.85 o 3 12 0 15817.77 15925.77 1463.49 o 4 12 0 4226.24 3842.80 1268.88 o 5 12 0 8738.50 7349.49 1425.76 o 6 12 0 13221.73 17828.76 1993.12 o 7 12 0 2228.55 847.34 1634.66 o 8 12 0 202.62 3501.19 1623.44 o 9 12 0 305.47 -1434.54 2246.71 o 10 12 0 4634.98 2968.75 1785.28 o 11 12 0 247.57 1252.63 858.48 o 1 13 0 561.81 2359.08 1038.84 o 2 13 0 42801.02 43283.39 3014.32 o 3 13 0 6264.86 7796.22 1232.62 o 4 13 0 16.68 1123.00 1259.87 o 5 13 0 2693.79 4427.95 1615.80 o 6 13 0 8166.54 5561.19 1523.87 o 7 13 0 6932.26 7551.29 1576.50 o 8 13 0 76.59 1426.99 1705.12 o 9 13 0 1094.81 -501.33 1677.59 o 10 13 0 0.28 373.98 1864.07 o 11 13 0 2035.34 806.68 545.67 o 0 14 0 363.71 3132.48 2738.05 o 1 14 0 12056.15 12272.77 1532.70 o 2 14 0 2289.47 364.84 1424.61 o 3 14 0 12199.44 11650.12 1423.18 o 4 14 0 493.96 1671.21 1236.30 o 5 14 0 567.81 -54.69 1640.88 o 6 14 0 8028.94 6559.70 1556.77 o 7 14 0 1115.25 922.75 1394.12 o 8 14 0 8.15 2085.57 1812.83 o 9 14 0 0.24 27.13 1445.35 o 1 15 0 2453.51 4000.85 1144.85 o 2 15 0 13846.85 13387.54 1685.25 o 3 15 0 102.08 -1122.33 1122.33 o 4 15 0 1340.52 2764.98 1560.11 o 5 15 0 4414.02 4777.62 2935.55 o 6 15 0 1101.41 1418.06 1505.58 o 7 15 0 817.08 121.02 1318.09 o 8 15 0 528.21 2035.87 2331.93 o 9 15 0 529.33 979.73 990.35 o 10 15 0 17.67 76.96 453.33 o 0 16 0 18360.13 18564.74 1909.90 o 1 16 0 66.24 1816.98 1144.88 o 2 16 0 919.47 3287.96 1792.86 o 3 16 0 5727.97 7382.66 2092.53 o 4 16 0 3730.58 4338.95 1492.52 o 5 16 0 243.10 266.28 1997.54 o 6 16 0 785.54 1541.24 1276.00 o 7 16 0 1649.48 2060.92 1504.08 o 8 16 0 232.50 -26.36 1051.85 o 1 17 0 14462.64 13805.61 1434.54 o 2 17 0 224.94 -164.67 1186.00 o 3 17 0 1779.05 502.11 1844.54 o 4 17 0 1623.09 1069.78 1946.40 o 5 17 0 2086.77 1128.54 1375.12 o 6 17 0 57.14 1262.89 1464.56 o 7 17 0 524.35 892.33 932.69 o 0 18 0 21309.05 24402.63 2223.55 o 1 18 0 580.57 1523.91 1045.99 o 2 18 0 223.34 -668.27 1031.42 o 3 18 0 584.32 2667.25 1425.54 o 4 18 0 4132.50 6244.08 2146.40 o 5 18 0 2452.30 3216.42 1570.87 o 6 18 0 34.21 -78.82 1102.44 o 7 18 0 2128.57 713.09 885.93 o 1 19 0 5581.54 7205.15 1609.93 o 2 19 0 3.49 430.45 1064.07 o 3 19 0 2706.30 2275.26 2815.61 o 4 19 0 1624.54 1015.22 1443.96 o 5 19 0 1262.40 3385.66 1271.29 o 6 19 0 158.02 1083.10 981.71 o 7 19 0 290.36 -379.42 756.77 o 0 20 0 3420.00 3765.21 2090.15 o 1 20 0 81.30 -778.00 1223.18 o 2 20 0 89.17 -751.93 1212.45 o 3 20 0 495.63 119.27 1272.09 o 4 20 0 2484.73 2030.09 1393.67 o 5 20 0 1147.46 559.67 1246.47 o 1 21 0 497.66 65.59 1725.01 o 2 21 0 105.91 83.58 820.20 o 3 21 0 88.28 1116.83 1518.30 o 4 21 0 458.87 -845.25 1150.30 o 0 22 0 305.93 1375.49 1280.37 o 1 22 0 138.41 1471.91 934.18 o -13 1 1 202.79 626.21 1266.89 o -12 1 1 295.88 1470.37 2808.93 o -11 1 1 941.39 -1328.79 2499.97 o -10 1 1 241.02 -2315.07 2688.52 o -9 1 1 655.67 -1224.37 2443.87 o -8 1 1 2080.64 3248.55 2931.70 o -7 1 1 3951.49 5041.64 1913.72 o -6 1 1 584.70 418.66 1456.66 o -5 1 1 7397.20 5489.54 1379.55 o -4 1 1 450.72 -867.10 1100.62 o -3 1 1 35568.52 32576.09 2816.16 o -2 1 1 31881.03 31722.77 1555.81 o 2 1 1 34242.08 34142.56 1959.15 o 3 1 1 1420.57 3015.45 1216.45 o 4 1 1 2262.10 1297.15 1056.24 o 5 1 1 9.95 -1490.95 1938.49 o 6 1 1 11291.68 12030.63 1623.72 o 7 1 1 5430.25 3140.49 1630.14 o 8 1 1 111.40 -1716.82 1716.82 o 9 1 1 80.91 1158.89 2675.85 o 10 1 1 915.61 6445.11 7447.27 o 11 1 1 679.16 5543.33 3381.62 o 12 1 1 152.08 -190.91 2049.82 o 13 1 1 294.14 2975.95 1657.54 o -13 2 1 40.14 -892.96 1498.09 o -12 2 1 15.02 -54.93 1876.82 o -11 2 1 2875.59 5373.67 2862.89 o -10 2 1 4946.00 7960.47 2540.07 o -9 2 1 1057.52 -941.93 1715.38 o -8 2 1 233.41 -1783.93 2437.14 o -7 2 1 383.81 3034.34 1703.22 o -6 2 1 49537.14 49583.18 3266.36 o -5 2 1 20401.72 20331.25 1942.83 o -4 2 1 13983.51 15793.15 1678.71 o -3 2 1 11283.21 13255.37 1161.31 o -2 2 1 114195.77 103610.65 5207.00 o 1 2 1 147247.08 131510.56 9566.99 o 2 2 1 2073.58 2358.69 718.03 o 3 2 1 27812.30 28572.46 6065.16 o 4 2 1 9474.01 8935.81 1300.94 o 5 2 1 28498.35 28104.86 2074.83 o 6 2 1 6755.53 4518.90 1317.41 o 7 2 1 7298.27 7214.93 3266.60 o 8 2 1 4947.28 5733.35 2420.24 o 9 2 1 3102.92 6439.60 3177.35 o 10 2 1 7424.17 12344.33 3094.02 o 11 2 1 9.84 1961.53 4004.95 o 12 2 1 153.91 -1069.96 2095.82 o 13 2 1 220.36 -761.59 1511.23 o -13 3 1 729.71 -1037.01 1225.24 o -12 3 1 745.44 5274.68 2424.63 o -11 3 1 2541.88 398.50 3727.01 o -10 3 1 2548.98 2102.86 2738.53 o -9 3 1 3278.51 1936.59 5811.37 o -8 3 1 3624.54 5749.20 2677.39 o -7 3 1 28649.38 27540.56 2024.61 o -6 3 1 6811.77 6902.95 1282.77 o -5 3 1 49945.68 49105.20 2632.81 o -4 3 1 2753.02 1753.40 1145.64 o -3 3 1 97242.35 98110.44 4545.74 o -2 3 1 98421.24 91302.87 4920.21 o -1 3 1 11806.74 10674.66 675.61 o 0 3 1 1557.07 1566.54 366.14 o 1 3 1 35634.64 35770.65 1899.67 o 2 3 1 153945.33 152636.14 6819.79 o 3 3 1 7124.10 6615.29 1175.30 o 4 3 1 3059.79 5254.27 2839.26 o 5 3 1 26.66 -1548.07 1548.07 o 6 3 1 36152.43 35709.11 2853.04 o 7 3 1 10903.79 11122.07 1792.17 o 8 3 1 27.73 533.92 1802.84 o 9 3 1 1588.64 3526.72 2977.46 o 10 3 1 3236.68 3296.34 3002.99 o 11 3 1 4119.87 5016.55 3838.99 o 12 3 1 300.31 -557.38 2331.63 o 13 3 1 995.79 2145.21 2424.47 o -13 4 1 112.00 869.16 2348.97 o -12 4 1 159.96 -1634.09 1937.66 o -11 4 1 3102.68 1727.53 1808.98 o -10 4 1 8950.62 8212.14 2067.61 o -9 4 1 91.20 -1956.65 2140.68 o -8 4 1 1706.70 4635.41 2388.35 o -7 4 1 41.84 -671.00 1373.54 o -6 4 1 79168.04 80609.42 4843.80 o -5 4 1 16358.81 15225.30 1538.33 o -4 4 1 7662.80 6946.24 1421.98 o -3 4 1 44768.70 43123.98 2177.96 o -2 4 1 83678.08 82295.84 4884.63 o -1 4 1 39959.23 38053.87 1824.44 o 1 4 1 47260.61 46040.77 2172.03 o 2 4 1 720.70 1769.40 1998.18 o 3 4 1 111021.80 108406.41 5485.57 o 4 4 1 4401.23 4831.50 2046.54 o 5 4 1 57048.68 66133.66 4016.47 o 6 4 1 7850.51 11193.26 2452.57 o 7 4 1 10131.09 13561.93 2808.27 o 8 4 1 1122.49 3354.20 2172.38 o 9 4 1 3765.23 2772.01 2884.82 o 10 4 1 11894.56 6996.62 5601.35 o 11 4 1 62.90 -526.80 2756.05 o 12 4 1 42.93 624.34 1295.19 o 13 4 1 63.25 1676.15 2167.22 o -13 5 1 0.72 -1401.66 1401.66 o -12 5 1 3.66 -1238.18 1238.18 o -11 5 1 3276.84 788.43 2510.26 o -10 5 1 897.51 1877.28 2020.33 o -9 5 1 1960.48 1074.33 4082.03 o -8 5 1 214.29 -1543.29 2077.61 o -7 5 1 22748.01 22496.84 2503.41 o -6 5 1 23.05 -1332.99 1636.44 o -5 5 1 28957.62 30361.40 2231.04 o -4 5 1 20929.42 19019.15 1825.84 o -3 5 1 12755.59 12573.17 1760.48 o -2 5 1 100812.03 95673.72 4959.33 o -1 5 1 10657.22 9610.51 886.37 o 0 5 1 10131.60 9433.18 783.10 o 1 5 1 26057.54 27127.88 1435.75 o 2 5 1 113138.16 109879.49 5132.60 o 3 5 1 18371.23 19966.65 1722.82 o 4 5 1 109.15 305.66 3139.01 o 5 5 1 17976.93 16770.84 2695.78 o 6 5 1 22613.85 19762.83 3759.75 o 7 5 1 7126.40 7192.33 2846.31 o 8 5 1 108.84 -339.95 2055.23 o 9 5 1 2899.45 7240.70 2495.43 o 10 5 1 2292.45 4815.30 1734.13 o 11 5 1 2282.84 4234.19 2130.49 o 12 5 1 488.14 231.10 4873.96 o 13 5 1 448.48 4832.54 6911.60 o -13 6 1 298.49 846.11 1105.43 o -12 6 1 1521.97 81.95 1419.15 o -11 6 1 60.93 2106.41 1816.34 o -10 6 1 3607.43 6465.37 3759.76 o -9 6 1 2168.18 4671.41 1935.91 o -8 6 1 1205.06 -1027.27 2629.95 o -7 6 1 65.03 -453.24 6666.41 o -6 6 1 24196.88 25436.64 1991.90 o -5 6 1 16478.93 15295.56 1643.87 o -4 6 1 1378.26 1362.90 1444.40 o -3 6 1 86045.50 91782.45 5453.35 o -2 6 1 15200.74 14131.68 1508.36 o -1 6 1 2884.04 4641.56 1224.27 o 0 6 1 16825.47 18050.22 1171.69 o 1 6 1 31873.71 31417.80 2308.77 o 2 6 1 27585.76 28198.14 1643.69 o 3 6 1 17528.71 16589.36 1402.26 o 4 6 1 48603.08 50702.64 2693.64 o 5 6 1 5372.05 5956.04 2127.04 o 6 6 1 9193.62 8946.16 1989.51 o 7 6 1 7041.67 5383.61 3629.22 o 8 6 1 1078.52 599.78 1684.68 o 9 6 1 87.29 170.20 1973.31 o 10 6 1 2970.37 1074.45 1627.01 o 11 6 1 1196.66 5820.17 4067.96 o 12 6 1 28.37 52.78 1715.43 o -13 7 1 688.04 546.26 1360.35 o -12 7 1 1074.72 1728.48 2182.63 o -11 7 1 1362.09 -1161.03 1635.79 o -10 7 1 1340.03 3021.60 1751.55 o -8 7 1 14069.22 16947.44 2229.40 o -7 7 1 3322.93 3982.89 1810.37 o -6 7 1 4088.98 3878.96 2785.76 o -5 7 1 5626.20 5523.60 1245.14 o -4 7 1 55823.04 54844.54 3212.91 o -3 7 1 4301.95 8055.83 2739.89 o -2 7 1 11109.45 10070.78 1011.45 o -1 7 1 56888.95 51707.96 2837.34 o 0 7 1 29074.17 28260.09 1525.85 o 1 7 1 18100.84 17778.18 1288.65 o 3 7 1 66709.30 64539.86 3262.08 o 4 7 1 936.04 -249.61 1567.07 o 5 7 1 32684.95 33609.12 2893.54 o 6 7 1 4123.10 4538.15 1865.33 o 7 7 1 1499.96 2912.94 1746.28 o 8 7 1 6931.98 7721.99 1996.83 o 9 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