# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' k03151' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1023.45 _exptl_crystal_F_000 3976.00 _reflns_d_resolution_high 0.8409 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' '-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 20.8960 _cell_length_b 9.5920 _cell_length_c 38.8320 _cell_angle_alpha 90.000 _cell_angle_beta 99.804 _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 4 0 0 55289.43 55382.31 1682.85 o 6 0 0 25094.43 27507.47 1348.47 o 8 0 0 26774.65 26031.23 1131.44 o 10 0 0 1474.42 1057.64 745.86 o 12 0 0 4177.25 5062.02 1200.92 o 14 0 0 7939.03 6905.86 1086.40 o 16 0 0 1658.77 1176.89 995.32 o 18 0 0 63246.67 70271.08 10259.27 o 20 0 0 96227.73 96898.10 6048.40 o 22 0 0 723.89 -3795.65 2530.44 o 24 0 0 11.81 -3795.65 2530.44 o 3 1 0 18785.90 18251.24 482.47 o 5 1 0 108263.87 102873.79 2324.84 o 7 1 0 55665.24 53520.26 1321.85 o 9 1 0 22637.08 23129.56 789.91 o 11 1 0 4864.72 4038.40 478.10 o 13 1 0 48144.42 48440.04 1469.18 o 15 1 0 50944.87 51835.04 1836.87 o 17 1 0 37532.35 39422.34 2024.51 o 19 1 0 7566.80 9559.34 1374.08 o 21 1 0 2065.22 457.70 1457.01 o 23 1 0 1705.33 296.50 2080.93 o 0 2 0 3217.24 4627.90 373.19 o 2 2 0 65668.35 66179.85 1517.42 o 4 2 0 203288.58 199312.66 3932.26 o 6 2 0 28046.80 28633.53 892.74 o 8 2 0 51395.40 52282.92 1238.10 o 10 2 0 24047.30 25273.53 844.12 o 12 2 0 55822.57 52912.57 1606.34 o 14 2 0 34645.11 34152.88 2078.46 o 16 2 0 17669.82 17831.80 1752.74 o 18 2 0 1227.09 1033.82 1275.84 o 20 2 0 2.62 -502.21 1279.00 o 22 2 0 7242.72 6177.59 1607.04 o 24 2 0 5633.56 7371.27 4552.03 o 1 3 0 10532.03 10435.06 983.43 o 3 3 0 12082.40 11689.36 539.61 o 5 3 0 4903.64 5165.07 423.91 o 7 3 0 116539.10 114372.28 2034.54 o 9 3 0 103802.50 100846.53 2613.90 o 11 3 0 36628.20 35336.63 1283.86 o 13 3 0 19972.02 22456.61 1561.14 o 15 3 0 2750.54 1653.30 738.81 o 17 3 0 179.51 -89.77 935.90 o 19 3 0 5941.36 4822.07 1233.94 o 21 3 0 2392.08 7893.70 2056.28 o 23 3 0 2538.57 1511.33 2285.97 o 0 4 0 16701.37 17219.95 1306.78 o 2 4 0 4007.19 3820.68 406.52 o 4 4 0 24280.37 22695.01 1125.45 o 6 4 0 123981.33 127567.89 2644.55 o 8 4 0 225438.22 225816.25 4066.85 o 10 4 0 1690.62 1797.01 609.75 o 12 4 0 89716.30 88082.59 3353.93 o 14 4 0 1458.98 641.43 644.88 o 16 4 0 3141.51 2720.13 2963.64 o 18 4 0 28.89 2065.20 1459.21 o 20 4 0 3394.46 4780.53 2465.51 o 22 4 0 1394.61 3648.69 2243.27 o 1 5 0 31.34 682.72 436.73 o 3 5 0 13271.10 14439.22 676.43 o 5 5 0 9978.96 9470.13 865.72 o 7 5 0 3238.42 2021.76 509.28 o 9 5 0 8419.15 8171.04 629.80 o 11 5 0 10149.21 10937.51 764.98 o 13 5 0 4721.19 4826.45 1022.27 o 15 5 0 3814.85 1588.59 1007.93 o 17 5 0 1082.79 1058.93 1980.34 o 19 5 0 113.66 661.54 4505.97 o 21 5 0 290.00 -1691.54 3685.64 o 0 6 0 60310.52 60407.57 2773.00 o 2 6 0 291.98 1312.27 506.96 o 4 6 0 19169.87 18510.67 1235.77 o 6 6 0 1075.79 1617.15 426.23 o 8 6 0 36437.13 39423.77 1388.98 o 10 6 0 14539.20 14959.09 1015.44 o 12 6 0 22043.29 20658.25 1415.87 o 14 6 0 6676.53 5490.86 871.50 o 16 6 0 3484.70 3379.78 2344.36 o 18 6 0 3656.21 9516.64 3836.91 o 20 6 0 4200.28 4414.51 4111.96 o 1 7 0 281.79 103.16 842.33 o 3 7 0 14409.48 14132.25 1235.82 o 5 7 0 1386.09 818.44 462.75 o 7 7 0 537.18 2899.16 1219.15 o 9 7 0 6488.99 5269.17 626.08 o 11 7 0 1756.52 1153.70 543.89 o 13 7 0 46.64 -579.74 1099.68 o 15 7 0 5506.94 3740.64 4056.95 o 17 7 0 1246.55 1077.57 2257.54 o 19 7 0 536.36 0.00 3094.28 o 0 8 0 59693.11 55836.26 8588.36 o 2 8 0 827.33 -430.28 651.58 o 4 8 0 39896.86 37160.94 3297.06 o 6 8 0 12779.31 13339.80 2943.01 o 8 8 0 1557.39 783.89 1897.83 o 10 8 0 632.63 1774.06 1609.03 o 12 8 0 317.17 1141.45 1966.59 o 14 8 0 12538.02 7440.03 3644.38 o 16 8 0 5745.80 7247.50 4730.81 o 1 9 0 338.83 -947.62 1542.88 o 3 9 0 1551.73 2227.00 1658.70 o 5 9 0 5.58 405.05 1499.72 o 7 9 0 12159.94 13224.27 2180.02 o 9 9 0 3495.42 2557.81 1953.86 o 0 10 0 23198.70 23131.48 4235.73 o 2 10 0 1357.13 4344.56 2038.55 o 4 10 0 561.99 609.40 2036.83 o 6 10 0 3846.63 4499.65 1949.55 o 8 10 0 4488.46 3785.56 2142.05 o 10 10 0 33.90 1333.98 3273.06 o 1 11 0 2545.42 2997.35 2365.67 o 3 11 0 3151.22 1465.31 2625.10 o 5 11 0 1232.29 575.90 2420.42 o -23 1 1 6313.58 2024.13 2851.89 o -21 1 1 13775.89 13320.28 1907.69 o -19 1 1 5984.17 6174.14 1472.86 o -17 1 1 30611.41 29262.60 1703.40 o -15 1 1 23876.81 26131.55 1392.65 o -13 1 1 63479.13 64909.52 1768.62 o -11 1 1 14108.49 14830.73 669.38 o -9 1 1 2058.85 2942.19 382.48 o -7 1 1 101042.21 95296.79 2156.04 o -5 1 1 16996.92 17237.70 708.30 o -3 1 1 102827.08 94636.52 1735.03 o 3 1 1 65163.73 62735.51 1382.58 o 5 1 1 655770.75 663257.06 9768.40 o 7 1 1 70511.61 74977.30 1531.43 o 9 1 1 15676.82 15010.81 710.49 o 11 1 1 9466.65 9610.99 626.05 o 13 1 1 16343.77 15506.62 821.93 o 15 1 1 9882.42 9646.69 951.96 o 17 1 1 11170.83 10971.89 1244.58 o 19 1 1 13426.08 12173.31 1395.24 o 21 1 1 25168.16 25200.49 2944.72 o 23 1 1 107.10 173.33 1590.83 o -24 2 1 3908.25 1492.28 3018.65 o -22 2 1 2121.93 1001.27 2052.04 o -20 2 1 9207.69 11752.52 1710.09 o -18 2 1 1282.69 1333.11 1118.49 o -16 2 1 762.27 942.78 780.09 o -14 2 1 4207.94 4225.67 793.82 o -12 2 1 11104.09 12061.26 756.31 o -10 2 1 143197.39 139621.94 2750.69 o -8 2 1 65636.70 60466.45 1304.32 o -6 2 1 47178.46 45748.45 1038.33 o -4 2 1 959.28 982.60 317.17 o -2 2 1 194857.67 194343.08 3995.65 o 0 2 1 103351.69 107389.17 2287.74 o 2 2 1 114598.11 117620.94 2376.58 o 4 2 1 32890.01 29335.07 827.00 o 6 2 1 68403.90 64354.41 1314.37 o 8 2 1 2406.62 2775.58 452.22 o 10 2 1 88308.23 86206.76 1924.95 o 12 2 1 74602.13 74534.53 1876.96 o 14 2 1 12485.58 11534.55 934.32 o 16 2 1 3760.58 3419.45 847.08 o 18 2 1 4849.31 2259.12 1192.48 o 20 2 1 23.38 1211.20 1257.63 o 22 2 1 6992.34 9518.75 1743.56 o 24 2 1 6458.88 8952.79 4084.45 o -23 3 1 8193.36 5913.47 2136.15 o -21 3 1 115.26 3103.36 1998.70 o -19 3 1 2156.75 2481.24 1534.62 o -17 3 1 19571.63 21066.70 1409.96 o -15 3 1 1791.93 815.27 812.86 o -13 3 1 1034.41 1311.53 613.73 o -11 3 1 121448.56 117896.34 2908.58 o -9 3 1 43398.74 41694.44 1304.30 o -7 3 1 60587.00 58197.93 1431.48 o -5 3 1 167404.59 167289.88 3914.47 o -3 3 1 1251.56 708.29 517.65 o -1 3 1 22776.66 22151.55 702.86 o 1 3 1 100435.31 108731.70 2440.18 o 3 3 1 101795.34 103974.69 2076.93 o 5 3 1 5513.56 6504.83 550.20 o 7 3 1 46605.19 45382.45 1043.86 o 9 3 1 247245.98 254603.17 4341.80 o 11 3 1 11539.79 11478.66 1047.94 o 13 3 1 110346.55 113609.97 3964.61 o 15 3 1 963.96 1202.63 726.61 o 17 3 1 3042.58 2726.89 1449.49 o 19 3 1 814.71 -286.18 1107.15 o 21 3 1 4094.53 3433.31 1498.12 o 23 3 1 5.35 1554.02 3121.79 o -22 4 1 1716.04 3922.07 2325.57 o -20 4 1 142.98 -2700.96 1800.64 o -18 4 1 1149.62 -500.25 1191.06 o -16 4 1 1372.28 1645.42 1787.19 o -14 4 1 998.19 1416.91 654.04 o -12 4 1 3711.09 4172.06 619.61 o -10 4 1 28360.42 27588.64 1035.16 o -8 4 1 49409.00 48642.49 1258.18 o -6 4 1 38536.93 38367.70 1111.47 o -4 4 1 88188.50 91013.89 2152.50 o -2 4 1 92204.49 86327.77 6754.81 o 0 4 1 338.63 263.93 350.96 o 2 4 1 71737.94 72212.37 2005.28 o 4 4 1 19434.77 20764.30 803.17 o 6 4 1 3308.42 4717.36 544.65 o 8 4 1 3824.29 5663.02 822.28 o 10 4 1 14688.73 14971.52 837.77 o 12 4 1 9614.48 9621.98 913.31 o 14 4 1 12684.34 11668.06 1994.70 o 16 4 1 18647.88 16351.77 1406.02 o 18 4 1 6062.37 5059.54 1206.10 o 20 4 1 6006.98 9268.32 2018.04 o 22 4 1 3689.54 5022.39 2131.12 o -21 5 1 16082.36 16244.71 2262.33 o -19 5 1 3160.43 -203.26 2365.41 o -17 5 1 21823.37 18392.99 2152.25 o -15 5 1 46897.82 53634.33 2953.00 o -13 5 1 5877.03 4211.84 835.85 o -11 5 1 2600.84 2475.38 670.85 o -9 5 1 21403.63 19967.17 1358.86 o -7 5 1 61604.94 62526.57 1673.57 o -5 5 1 107369.75 103481.91 2967.62 o -3 5 1 58421.21 60301.97 1724.57 o -1 5 1 85057.24 85297.84 2133.29 o 1 5 1 18466.86 18650.01 730.08 o 3 5 1 175622.17 187990.02 3674.83 o 5 5 1 156058.41 158720.20 3138.93 o 7 5 1 2198.91 2094.33 614.94 o 9 5 1 25.97 -29.97 843.27 o 11 5 1 3372.45 4018.41 831.75 o 13 5 1 97465.41 104794.64 3327.52 o 15 5 1 10334.76 11210.74 1657.16 o 17 5 1 14335.82 11335.32 1334.62 o 19 5 1 502.55 241.73 1774.78 o 21 5 1 18.32 -1375.24 3534.36 o -20 6 1 1691.05 648.60 2198.39 o -18 6 1 575.50 3369.33 3988.19 o -16 6 1 7481.13 7756.34 2131.62 o -14 6 1 39854.03 35894.87 2604.20 o -12 6 1 38305.30 34101.72 1690.21 o -10 6 1 11428.06 11191.96 828.95 o -8 6 1 737.11 1144.87 570.41 o -6 6 1 3518.91 2974.50 532.23 o -4 6 1 44983.60 44737.95 1509.86 o -2 6 1 66637.84 66537.45 1877.26 o 0 6 1 55777.40 54154.21 1626.30 o 2 6 1 100.98 -207.76 519.92 o 4 6 1 35177.77 32856.56 1559.47 o 6 6 1 58732.21 57361.49 2524.80 o 8 6 1 2825.63 1881.21 762.74 o 10 6 1 7572.73 7076.45 802.21 o 12 6 1 3551.08 2218.76 746.89 o 14 6 1 5381.16 5127.54 1403.06 o 18 6 1 13659.44 16529.18 2863.23 o 20 6 1 2090.35 0.00 4111.96 o -19 7 1 6543.01 4799.58 4634.55 o -17 7 1 40927.62 44502.67 6986.20 o -15 7 1 519.97 4978.36 3108.04 o -13 7 1 8914.40 20477.28 3905.67 o -11 7 1 6404.31 6155.55 846.65 o -9 7 1 4355.69 4235.73 1351.69 o -7 7 1 20887.56 19125.18 1578.06 o -5 7 1 73.52 548.51 921.49 o -3 7 1 238.21 -297.11 658.19 o -1 7 1 5462.00 3083.16 908.77 o 1 7 1 127430.80 133040.45 3220.59 o 3 7 1 71612.37 72903.75 3127.05 o 5 7 1 2066.02 1603.68 914.29 o 7 7 1 12.85 -467.58 1719.05 o 9 7 1 23351.01 29402.56 2888.00 o 11 7 1 656.59 1452.25 1487.55 o 13 7 1 241.57 -516.36 1620.50 o 15 7 1 10071.71 12184.60 3121.79 o 17 7 1 1478.05 2051.47 4847.71 o 19 7 1 5872.08 3880.01 2675.17 o -16 8 1 526.73 1750.31 1966.59 o -14 8 1 412.58 2365.41 3314.32 o -12 8 1 52.04 -575.13 1646.64 o -10 8 1 8440.68 5638.47 2420.42 o -8 8 1 18115.89 16633.06 1888.34 o -6 8 1 3833.79 6504.87 1856.57 o -4 8 1 9765.84 7783.86 1072.68 o -2 8 1 2101.87 3600.46 713.40 o 0 8 1 6161.26 5607.02 1193.82 o 2 8 1 3102.95 2928.57 1169.16 o 4 8 1 0.73 2478.33 1227.70 o 6 8 1 642.80 2289.82 1388.73 o 8 8 1 322.53 243.85 1278.75 o 10 8 1 864.30 -1774.06 1925.33 o 12 8 1 5090.96 3108.04 2282.89 o 14 8 1 365.99 151.28 2090.36 o -9 9 1 29.24 -487.45 1723.34 o -7 9 1 961.85 1615.59 1355.21 o -5 9 1 969.41 -2320.46 1546.97 o -3 9 1 36640.05 38245.06 3210.72 o -1 9 1 6790.20 8436.75 2107.46 o 1 9 1 15252.53 18324.03 2237.26 o 3 9 1 672.75 1779.32 2551.06 o 5 9 1 27367.40 28365.02 2853.39 o 7 9 1 8798.33 8049.28 1657.16 o 9 9 1 527.93 -948.91 2062.86 o 11 9 1 1342.77 -3396.84 2269.14 o 13 9 1 2661.68 3273.06 2681.71 o -10 10 1 3921.58 4029.44 3878.17 o -8 10 1 6096.95 4726.99 1972.79 o -6 10 1 4092.11 8873.07 2235.76 o -4 10 1 101.70 -1687.87 1633.25 o -2 10 1 6442.93 2968.05 3726.89 o 0 10 1 6238.75 7254.37 2032.40 o 2 10 1 231.21 -643.61 1565.90 o 4 10 1 2517.69 2666.23 2152.25 o 6 10 1 769.44 -930.08 1911.52 o 8 10 1 142.75 1603.25 1923.89 o -5 11 1 3354.82 -1552.05 2709.22 o -3 11 1 425.74 -910.56 2255.81 o -1 11 1 270.75 -1808.81 2351.66 o 1 11 1 96.16 -1233.78 1819.31 o 3 11 1 13.31 -1452.01 2115.97 o 5 11 1 1353.16 1037.09 1942.92 o -24 0 2 3594.64 6793.67 2846.74 o -22 0 2 4142.95 4249.48 2681.71 o -20 0 2 12831.39 8448.42 2489.18 o -18 0 2 36019.27 37709.00 4538.28 o -16 0 2 102590.00 105115.83 4145.50 o -14 0 2 88873.24 98704.14 3797.46 o -12 0 2 2062.84 2784.58 694.32 o -10 0 2 1291.87 1836.45 582.98 o -8 0 2 33089.12 34826.70 1262.18 o -6 0 2 2609.92 2589.65 401.64 o -4 0 2 17944.53 18705.22 940.07 o 4 0 2 4792.13 6584.21 451.18 o 6 0 2 18209.91 17617.33 1105.47 o 8 0 2 5315.28 5596.61 608.21 o 10 0 2 23220.88 23949.66 1114.42 o 12 0 2 52570.17 51655.07 2368.86 o 14 0 2 6896.57 9379.12 2035.35 o 16 0 2 24096.48 23887.87 3451.84 o 18 0 2 64171.07 64903.19 4373.25 o 20 0 2 3056.94 126.28 2303.52 o 22 0 2 24392.00 25376.07 4655.18 o 24 0 2 2553.95 316.30 3011.77 o -23 1 2 672.30 -1527.21 2106.20 o -21 1 2 12993.99 16151.22 2310.81 o -19 1 2 36547.37 37029.20 2420.22 o -17 1 2 4391.63 4688.59 1073.13 o -15 1 2 1482.27 1372.99 809.48 o -13 1 2 24952.42 25561.88 1022.68 o -11 1 2 54580.86 53157.46 1367.14 o -9 1 2 290.75 889.54 386.41 o -7 1 2 11286.18 11599.64 557.48 o -5 1 2 8710.15 9119.85 461.99 o -3 1 2 59913.20 55417.47 1062.67 o 1 1 2 187171.14 190841.13 4017.92 o 3 1 2 7548.51 6848.29 311.89 o 5 1 2 156235.80 152973.20 3014.25 o 7 1 2 13482.03 14163.22 665.63 o 9 1 2 56550.25 56753.64 1289.83 o 11 1 2 21079.35 22558.05 867.48 o 13 1 2 1113.73 842.00 591.30 o 15 1 2 10849.22 10498.81 1273.10 o 17 1 2 17713.44 18694.67 1494.85 o 19 1 2 54761.57 58551.78 3430.05 o 21 1 2 14818.21 19369.17 2226.36 o 23 1 2 2186.66 2786.06 4256.36 o -24 2 2 550.74 1567.77 3451.84 o -22 2 2 874.13 -2013.08 2186.63 o -20 2 2 36579.20 36128.66 3348.15 o -18 2 2 20401.76 20631.95 1574.09 o -16 2 2 97.83 -58.22 882.58 o -14 2 2 70726.36 69584.44 1914.41 o -12 2 2 237305.03 237804.03 5088.31 o -10 2 2 69.25 184.97 394.08 o -8 2 2 1935.54 1273.89 308.90 o -6 2 2 44536.21 44052.38 1226.37 o -4 2 2 141111.81 141841.05 2635.45 o -2 2 2 7696.75 8546.42 445.79 o 0 2 2 63513.87 62452.54 1580.94 o 2 2 2 932.77 2284.44 323.32 o 4 2 2 10602.07 9840.72 383.88 o 6 2 2 480303.59 485757.81 7344.06 o 8 2 2 148756.53 145697.98 3499.85 o 10 2 2 63.40 258.12 394.36 o 12 2 2 34828.23 33983.74 1230.34 o 14 2 2 99951.35 95370.66 3632.52 o 16 2 2 4039.53 2914.39 940.84 o 18 2 2 4292.85 3175.41 1387.50 o 20 2 2 2.24 -63.36 1006.22 o 22 2 2 1387.16 -266.52 2523.56 o -23 3 2 1843.77 -3067.22 2274.95 o -21 3 2 580.63 2408.00 1869.40 o -19 3 2 756.94 -430.83 1011.89 o -17 3 2 2628.89 2040.60 1022.21 o -15 3 2 12988.77 10845.25 1291.33 o -13 3 2 11896.80 10272.45 761.53 o -11 3 2 1990.36 1749.80 448.39 o -9 3 2 366.96 728.63 359.04 o -7 3 2 176128.36 169542.47 3131.12 o -5 3 2 121729.83 121192.53 2397.82 o -3 3 2 30720.32 34774.69 1008.34 o -1 3 2 80174.82 71244.72 3548.52 o 1 3 2 57353.68 49497.07 1574.12 o 3 3 2 9262.54 9663.76 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