# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 40419am in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2385.11 _exptl_crystal_F_000 6632.00 _reflns_d_resolution_high 0.7823 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 32.3940 _cell_length_b 21.1668 _cell_length_c 13.0130 _cell_angle_alpha 90.000 _cell_angle_beta 93.467 _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 -8 0 -16 15124.51 16890.70 4168.88 o -6 0 -16 1513.25 -502.06 2250.30 o -4 0 -16 9190.76 7719.16 2806.15 o -2 0 -16 19309.51 20046.50 4204.74 o 0 0 -16 15426.26 20207.87 4258.54 o 2 0 -16 18589.20 17643.79 3899.92 o 4 0 -16 20197.16 26268.44 4518.53 o 6 0 -16 1694.61 -528.95 1775.14 o 8 0 -16 20615.84 18629.97 3971.64 o 10 0 -16 45135.83 43293.62 5522.65 o 12 0 -16 10928.90 9297.05 2940.63 o -7 1 -16 713.00 2443.42 1763.72 o -5 1 -16 104.55 -577.54 1414.32 o -3 1 -16 206.76 1086.71 1454.81 o -1 1 -16 1419.63 3664.83 1822.58 o 1 1 -16 1916.03 1514.37 1551.26 o 3 1 -16 1092.72 310.01 1398.91 o 5 1 -16 135.68 -674.73 1193.46 o 7 1 -16 288.20 -2053.06 2053.06 o 9 1 -16 554.14 1979.70 1407.05 o 11 1 -16 383.20 2997.37 1404.62 o -8 2 -16 320.75 1283.91 1641.33 o -6 2 -16 2164.95 4281.40 1908.05 o -4 2 -16 12881.60 15081.43 2641.70 o -2 2 -16 4353.01 4003.65 1748.31 o 0 2 -16 529.90 540.49 1477.32 o 2 2 -16 969.40 1109.82 1506.45 o 4 2 -16 4798.21 4417.78 1833.72 o 6 2 -16 4728.86 6043.20 1863.41 o 8 2 -16 411.81 1572.87 1516.34 o 10 2 -16 4492.46 5754.77 2613.40 o -7 3 -16 1046.81 1381.47 1754.35 o -5 3 -16 36.83 -883.22 1501.45 o -3 3 -16 3447.48 1960.38 1685.72 o -1 3 -16 12178.82 11302.94 2356.64 o 1 3 -16 16634.82 21187.12 2918.44 o 3 3 -16 10329.33 9633.52 2253.61 o 5 3 -16 2853.36 2347.69 1575.11 o 7 3 -16 522.34 -815.48 1219.22 o 9 3 -16 932.84 439.30 1748.24 o 11 3 -16 478.91 -869.64 1622.73 o -6 4 -16 14620.02 15613.97 2839.31 o -4 4 -16 13386.00 13090.67 4962.31 o -2 4 -16 565.49 446.90 1563.68 o 0 4 -16 26457.45 27087.63 3274.32 o 2 4 -16 23222.53 24690.32 3117.77 o 4 4 -16 110.40 211.17 1413.93 o 6 4 -16 10378.89 13580.90 2495.85 o 8 4 -16 11138.99 11125.98 3218.56 o 10 4 -16 7750.88 8732.24 2806.15 o -5 5 -16 1489.42 278.73 1692.31 o -3 5 -16 6553.04 5862.06 2072.33 o -1 5 -16 15324.27 16157.20 3734.06 o 1 5 -16 18850.62 24049.45 3108.41 o 3 5 -16 12262.68 13535.05 2526.01 o 5 5 -16 5374.52 4129.09 1784.77 o 7 5 -16 2060.36 842.74 1784.10 o 9 5 -16 749.69 -107.58 1936.51 o -4 6 -16 7295.62 6964.32 2086.89 o -2 6 -16 520.28 622.23 1666.47 o 0 6 -16 4342.61 7315.57 1990.56 o 2 6 -16 3186.17 7149.40 2003.00 o 4 6 -16 962.74 1228.25 2151.68 o 6 6 -16 4214.44 1228.25 2026.17 o 8 6 -16 339.88 -681.37 1775.14 o -1 7 -16 1409.74 -661.22 1410.26 o 1 7 -16 1339.16 1622.73 2151.68 o 3 7 -16 690.32 3245.45 2384.78 o 5 7 -16 3399.79 3191.66 2259.27 o -15 1 -15 4815.98 2591.25 2582.02 o -13 1 -15 253.76 28.35 1534.30 o -11 1 -15 33596.69 33997.29 3825.59 o -9 1 -15 142178.94 155113.52 9461.63 o -7 1 -15 132756.31 134838.55 8453.36 o -5 1 -15 26782.70 24965.45 3224.09 o -3 1 -15 209.30 66.49 1618.24 o -1 1 -15 3198.02 3345.43 1662.08 o 1 1 -15 3145.47 2011.37 1493.62 o 3 1 -15 4637.68 2665.27 1585.35 o 5 1 -15 414.31 -304.82 2044.10 o 7 1 -15 53086.96 52898.67 4391.58 o 9 1 -15 157042.41 152405.53 9350.85 o 11 1 -15 122912.91 121240.21 7702.24 o 13 1 -15 22898.40 25371.90 4133.02 o -14 2 -15 308.86 -1222.91 1637.40 o -12 2 -15 999.17 -1479.28 1584.86 o -10 2 -15 2122.32 2927.33 1895.37 o -8 2 -15 1458.21 4110.92 1901.99 o -6 2 -15 332.32 -1499.27 1499.27 o -4 2 -15 148.55 -1748.24 1748.24 o -2 2 -15 132.10 -1030.06 1878.24 o 0 2 -15 40.50 2171.97 1543.41 o 2 2 -15 81.19 746.07 1250.66 o 4 2 -15 317.97 -1111.70 1111.70 o 6 2 -15 312.13 -2420.39 2519.26 o 8 2 -15 1691.40 871.74 2940.63 o 10 2 -15 4270.46 6653.57 1844.49 o 12 2 -15 3429.55 4665.62 3007.87 o -15 3 -15 22006.59 27512.69 3609.81 o -13 3 -15 212.16 -1495.75 1495.75 o -11 3 -15 810.18 -369.34 2438.57 o -9 3 -15 90.34 1736.12 1703.82 o -7 3 -15 699.03 -1784.03 1923.06 o -5 3 -15 1321.87 257.52 1610.07 o -3 3 -15 5698.15 2570.45 1683.54 o -1 3 -15 80888.92 82159.45 5920.40 o 1 3 -15 143690.19 158365.44 9426.12 o 3 3 -15 56032.10 53605.83 4464.66 o 5 3 -15 2393.19 -969.06 1377.95 o 7 3 -15 552.65 -955.60 1113.10 o 9 3 -15 38.58 578.31 1743.76 o 11 3 -15 177.50 -439.30 1559.97 o -14 4 -15 1130.20 309.19 1962.75 o -12 4 -15 379.56 -1439.88 1439.88 o -10 4 -15 434.12 -1372.48 1372.48 o -8 4 -15 632.51 -339.84 1443.07 o -6 4 -15 886.68 375.13 1569.08 o -4 4 -15 1106.54 -1381.83 1381.83 o -2 4 -15 1897.76 874.80 1954.44 o 0 4 -15 2939.07 10240.95 2212.22 o 2 4 -15 1728.21 9778.47 2156.57 o 4 4 -15 380.62 -181.43 1376.74 o 6 4 -15 134.55 -71.66 1270.95 o 8 4 -15 494.98 2844.19 1595.83 o 10 4 -15 596.95 753.09 1712.38 o -13 5 -15 13.39 -1029.88 1887.20 o -11 5 -15 5528.74 3510.87 1796.82 o -9 5 -15 8300.05 5859.90 2087.81 o -7 5 -15 11751.02 10379.24 2423.44 o -5 5 -15 7771.59 4344.34 3034.77 o -3 5 -15 4393.46 4172.48 1906.42 o -1 5 -15 91490.38 95502.02 6544.65 o 1 5 -15 163536.72 167875.77 9832.27 o 3 5 -15 63767.07 63336.16 4928.92 o 5 5 -15 1261.47 -780.10 1196.80 o 7 5 -15 5619.21 3021.32 1999.27 o 9 5 -15 6890.11 5361.27 2447.54 o -12 6 -15 2295.73 1899.29 1961.99 o -10 6 -15 1705.84 3750.54 1827.54 o -8 6 -15 539.14 1812.56 2039.61 o -6 6 -15 188.62 910.68 1555.16 o -4 6 -15 796.67 272.27 1546.48 o -2 6 -15 3771.84 3085.44 1697.37 o 0 6 -15 7644.01 6497.56 1811.98 o 2 6 -15 5443.68 3764.12 3353.04 o 4 6 -15 1829.72 -252.41 1397.84 o 6 6 -15 268.71 -1461.35 1461.35 o 8 6 -15 570.18 869.64 1819.96 o -11 7 -15 4876.45 3449.15 1993.75 o -9 7 -15 31492.01 31898.77 3591.26 o -7 7 -15 23113.27 23161.63 4563.36 o -5 7 -15 586.57 996.18 1533.05 o -3 7 -15 2188.97 2368.31 1614.45 o -1 7 -15 355.00 -781.11 1281.76 o 1 7 -15 1030.77 1445.98 1504.80 o 3 7 -15 544.80 -1604.80 1855.82 o 5 7 -15 1656.94 -645.50 1730.31 o 7 7 -15 3668.22 5262.65 2546.16 o -10 8 -15 11932.56 12073.13 2535.19 o -8 8 -15 7583.22 12633.66 2462.33 o -6 8 -15 2916.32 4154.19 1727.00 o -4 8 -15 831.87 -326.24 1317.66 o -2 8 -15 493.69 -259.99 1328.01 o 0 8 -15 503.06 255.84 1364.92 o 2 8 -15 552.99 1963.41 2160.65 o 4 8 -15 789.50 2366.85 2124.78 o 6 8 -15 309.67 -349.65 1739.28 o -9 9 -15 47038.55 38952.74 3917.40 o -7 9 -15 36279.06 35952.19 3723.30 o -5 9 -15 1290.49 -1824.45 1824.45 o -3 9 -15 9460.30 12082.84 2412.00 o -1 9 -15 14720.13 14613.50 3541.31 o 1 9 -15 12550.47 14909.36 3433.72 o 3 9 -15 17538.15 18369.98 3783.37 o 5 9 -15 7478.16 9682.56 2824.08 o -6 10 -15 4647.93 3603.93 1850.83 o -4 10 -15 1749.90 470.68 1439.06 o -2 10 -15 99.08 17.93 1999.27 o 0 10 -15 1015.53 1559.97 2178.58 o 2 10 -15 1139.85 1793.07 2133.75 o 4 10 -15 97.63 1308.94 1945.48 o -3 11 -15 3212.84 161.38 2286.16 o -1 11 -15 482.38 986.19 2070.99 o 1 11 -15 2993.32 3344.07 2429.61 o 3 11 -15 804.70 1013.08 2035.13 o -20 0 -14 9799.62 12605.26 3675.79 o -18 0 -14 9727.02 6293.67 3263.38 o -16 0 -14 13617.24 10346.00 3648.89 o -14 0 -14 10196.22 2268.23 2456.50 o -12 0 -14 6090.61 10148.76 3505.45 o -10 0 -14 129704.69 128536.04 11637.01 o -8 0 -14 208534.06 211321.97 16872.77 o -6 0 -14 70662.34 58355.38 6652.28 o -4 0 -14 1451.65 1559.97 2079.96 o -2 0 -14 29048.47 22386.45 4025.44 o 0 0 -14 25875.74 22798.85 4195.78 o 2 0 -14 33533.16 28984.94 4572.32 o 4 0 -14 33521.54 38757.15 5110.24 o 6 0 -14 732.25 -1595.83 1631.69 o 8 0 -14 48930.09 52904.46 6033.67 o 10 0 -14 87097.44 84023.14 8292.94 o 12 0 -14 21035.11 18791.35 3675.79 o -19 1 -14 1554.66 476.75 1983.43 o -17 1 -14 2604.68 1888.04 1798.16 o -15 1 -14 1962.40 -199.63 1641.00 o -13 1 -14 261.40 -351.07 1511.91 o -11 1 -14 495.29 2488.95 1790.68 o -9 1 -14 1819.78 5621.13 2003.73 o -7 1 -14 1286.47 2719.71 1492.93 o -5 1 -14 325.12 -514.50 1486.50 o -3 1 -14 1800.87 1691.32 1430.88 o -1 1 -14 4711.30 3348.37 1533.99 o 1 1 -14 7087.88 6898.36 1827.84 o 3 1 -14 5470.64 3675.05 1574.20 o 5 1 -14 1741.65 1279.97 1231.32 o 7 1 -14 23.10 750.21 1212.49 o 9 1 -14 1678.68 5298.19 1582.70 o 11 1 -14 2322.05 4722.46 1712.38 o 13 1 -14 867.57 1909.62 1533.07 o -20 2 -14 1218.14 2265.78 2375.81 o -18 2 -14 11905.01 13005.82 2676.59 o -16 2 -14 6753.58 8873.73 2788.22 o -14 2 -14 348.03 280.91 1524.90 o -12 2 -14 99.38 448.69 1600.84 o -10 2 -14 13928.17 16847.91 2796.49 o -8 2 -14 29968.48 30014.16 3484.97 o -6 2 -14 4920.34 6078.26 1888.01 o -4 2 -14 1917.36 82.34 1364.50 o -2 2 -14 14.73 -973.64 1227.45 o 0 2 -14 12522.86 14762.91 2422.60 o 2 2 -14 4645.72 3441.05 1520.83 o 4 2 -14 3239.84 2016.48 1380.91 o 6 2 -14 4605.66 1259.00 1846.86 o 8 2 -14 3147.19 1947.42 1323.65 o 10 2 -14 7993.43 8093.07 1893.46 o 12 2 -14 102.79 976.01 1211.19 o -19 3 -14 4880.15 11012.13 2779.25 o -17 3 -14 11742.28 14801.44 2852.73 o -15 3 -14 12306.19 12058.65 2667.97 o -13 3 -14 4166.87 2724.35 1755.42 o -11 3 -14 381.71 1087.32 1610.69 o -9 3 -14 3885.78 4392.38 1859.82 o -7 3 -14 2983.91 4012.43 1780.09 o -5 3 -14 1241.59 1599.94 1381.83 o -3 3 -14 10947.67 11477.98 2303.86 o -1 3 -14 29888.30 31801.30 3432.81 o 1 3 -14 41560.23 52512.60 4392.75 o 3 3 -14 30659.49 31345.88 3381.68 o 5 3 -14 8797.24 9008.73 2330.99 o 7 3 -14 343.85 -698.29 926.77 o 9 3 -14 6508.39 6526.05 1715.75 o 11 3 -14 6965.90 7891.13 1832.10 o -18 4 -14 105006.88 113163.92 7610.51 o -16 4 -14 79335.64 78890.84 5990.29 o -14 4 -14 4486.62 3133.65 1954.46 o -12 4 -14 10481.23 10751.20 2514.78 o -10 4 -14 18542.26 16987.10 2868.23 o -8 4 -14 17908.21 15125.40 2597.46 o -6 4 -14 23002.61 20432.06 2865.24 o -4 4 -14 5798.40 3084.54 1626.20 o -2 4 -14 29160.22 29824.84 3581.65 o 0 4 -14 146110.88 159893.88 9343.94 o 2 4 -14 101078.30 97460.32 6567.66 o 4 4 -14 3735.24 1889.16 1411.74 o 6 4 -14 12545.92 13333.51 2361.29 o 8 4 -14 15169.95 14944.33 2389.97 o 10 4 -14 11993.07 11478.55 3568.20 o -17 5 -14 4582.29 9797.48 2474.19 o -15 5 -14 8801.48 9392.88 2486.87 o -13 5 -14 8123.24 4652.94 1993.75 o -11 5 -14 4218.54 3531.69 1830.00 o -9 5 -14 2847.55 2636.57 1699.51 o -7 5 -14 3568.88 1640.39 1432.41 o -5 5 -14 7859.88 6547.17 2075.56 o -3 5 -14 10619.15 10422.27 2272.68 o -1 5 -14 12391.37 17072.11 2651.42 o 1 5 -14 14262.80 18037.50 2711.63 o 3 5 -14 13050.04 12712.85 2300.57 o 5 5 -14 9465.95 9749.38 2110.58 o 7 5 -14 4816.81 2466.02 1476.59 o 9 5 -14 2500.86 2017.20 1739.28 o -18 6 -14 23736.52 24211.28 3252.06 o -16 6 -14 15109.03 16849.96 2925.61 o -14 6 -14 7.76 -1353.61 1482.94 o -12 6 -14 2417.07 1305.25 2322.02 o -10 6 -14 930.42 2668.26 1743.21 o -8 6 -14 3895.85 4291.13 1798.22 o -6 6 -14 376.34 1234.84 1503.93 o -4 6 -14 5239.79 4846.80 1814.66 o -2 6 -14 573.14 2221.48 1491.96 o 0 6 -14 20754.29 21048.15 2839.54 o 2 6 -14 10529.16 14165.62 2368.79 o 4 6 -14 1315.95 1808.73 1279.39 o 6 6 -14 4307.39 3756.27 1846.86 o 8 6 -14 790.97 905.50 1694.45 o 16 6 -14 1072.03 -860.67 1264.11 o 18 6 -14 2673.78 5316.45 1721.34 o -17 7 -14 867.49 -518.59 1566.24 o -15 7 -14 1012.23 -678.52 1482.46 o -13 7 -14 3467.72 1342.44 1783.18 o -11 7 -14 17130.72 16447.10 2740.04 o -9 7 -14 40852.05 45026.34 8234.66 o -7 7 -14 49196.93 49315.92 4252.63 o -5 7 -14 31117.71 27964.65 3305.47 o -3 7 -14 6632.92 5961.92 1891.94 o -1 7 -14 477.39 -126.38 1177.30 o 1 7 -14 2433.33 1279.12 1391.36 o 3 7 -14 1433.10 -9.13 2720.98 o 5 7 -14 7966.48 9673.60 2922.70 o 7 7 -14 32843.64 29809.75 4778.52 o 13 7 -14 23263.36 26044.30 3469.59 o 15 7 -14 3215.47 4509.56 1819.96 o 17 7 -14 233.21 2411.68 1524.11 o 19 7 -14 1387.11 1811.00 1551.00 o 21 7 -14 294.68 -331.72 1138.60 o -16 8 -14 5111.91 5114.57 1971.66 o -14 8 -14 6848.69 3362.82 1859.59 o -12 8 -14 736.07 56.21 2142.72 o -10 8 -14 44109.13 46457.02 7239.51 o -8 8 -14 76904.17 83252.70 5951.66 o -6 8 -14 19491.69 21143.50 3353.04 o -4 8 -14 2594.34 1349.86 1540.33 o -2 8 -14 11927.15 10741.58 2213.42 o 0 8 -14 5030.70 4066.70 1621.77 o 2 8 -14 8258.93 7036.17 1916.51 o 4 8 -14 13563.51 13609.38 3362.00 o 6 8 -14 471.51 1317.90 1927.55 o 10 8 -14 47454.52 51694.14 4841.28 o 12 8 -14 11666.46 11412.87 2599.95 o 14 8 -14 1263.33 -1093.77 1192.39 o 16 8 -14 2763.52 3505.45 1828.93 o 18 8 -14 287.55 977.22 1353.77 o 20 8 -14 988.23 1900.65 1595.83 o -15 9 -14 529.04 -194.96 1435.62 o -13 9 -14 1444.09 -1045.95 1415.24 o -11 9 -14 9332.67 9903.05 2311.63 o -9 9 -14 26329.20 31791.94 4917.49 o -7 9 -14 33611.34 38296.32 7512.95 o -5 9 -14 22305.52 20183.07 2910.18 o -3 9 -14 6013.31 5334.50 1779.28 o -1 9 -14 464.34 -160.29 1234.17 o 1 9 -14 161.44 367.58 1730.31 o 3 9 -14 650.03 -475.16 1694.45 o 5 9 -14 7256.63 9422.57 2842.01 o 7 9 -14 24436.23 26259.47 3657.86 o 9 9 -14 40827.45 56436.80 5325.41 o 11 9 -14 35736.88 30123.53 3971.64 o 13 9 -14 13312.35 14416.26 2833.05 o 15 9 -14 973.61 1470.32 1649.62 o 17 9 -14 503.97 1362.73 1506.18 o 19 9 -14 673.63 4052.33 1784.10 o -14 10 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