# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1056.73 _exptl_crystal_F_000 3568.00 _reflns_d_resolution_high 0.8293 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 33.2307 _cell_length_b 14.3642 _cell_length_c 13.8235 _cell_angle_alpha 90.000 _cell_angle_beta 108.931 _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 125730.37 120496.44 2755.71 o 6 0 0 243759.41 238631.67 4436.57 o 8 0 0 198127.88 184586.64 4493.75 o 10 0 0 40058.29 39346.01 2366.94 o 12 0 0 522.88 -817.56 1675.15 o 14 0 0 17848.21 17683.41 1069.12 o 16 0 0 19512.87 19369.99 1377.85 o 18 0 0 202652.03 205597.48 6946.44 o 20 0 0 152784.36 153702.14 6483.34 o 22 0 0 1101.71 -2555.60 2555.60 o 24 0 0 131359.80 130736.01 6403.30 o 26 0 0 194417.53 182842.89 7826.89 o 28 0 0 15668.16 13384.05 1795.21 o 30 0 0 15492.66 14681.86 1623.69 o 32 0 0 76110.80 80195.66 5362.77 o 34 0 0 7699.51 5740.10 1789.49 o 36 0 0 1384.79 3441.78 1583.67 o 3 1 0 121591.49 124046.85 2183.98 o 5 1 0 5744.46 5843.01 594.59 o 7 1 0 169845.61 171700.00 3916.31 o 9 1 0 16380.79 17449.00 1172.03 o 11 1 0 32919.52 29255.09 2121.09 o 13 1 0 199932.87 204202.48 5923.06 o 15 1 0 3767.33 1046.25 2109.66 o 17 1 0 42739.18 43639.66 3098.74 o 19 1 0 17002.04 15785.29 1292.10 o 21 1 0 9410.62 13309.72 1320.68 o 23 1 0 12661.28 14556.08 1314.96 o 25 1 0 3.22 -1109.14 2401.24 o 27 1 0 31985.02 34389.17 2378.37 o 29 1 0 6267.07 2910.07 3018.70 o 31 1 0 8714.68 7581.05 1600.83 o 33 1 0 17096.85 18655.34 1972.45 o 35 1 0 4.99 0.00 2721.40 o 37 1 0 13207.43 14230.20 1949.58 o 0 2 0 171264.14 160968.75 2349.78 o 2 2 0 63357.29 63449.88 1675.15 o 4 2 0 114389.33 119415.88 2544.17 o 6 2 0 52718.34 54262.28 2269.74 o 8 2 0 421227.81 424007.34 6226.07 o 10 2 0 376552.22 383655.03 6677.73 o 12 2 0 12223.25 12515.03 880.45 o 14 2 0 113897.37 118987.09 4682.42 o 16 2 0 289699.44 275467.81 7501.01 o 18 2 0 69402.19 65519.52 4448.01 o 20 2 0 129.09 1183.47 994.80 o 22 2 0 5093.08 2018.18 2652.80 o 24 2 0 13293.10 11668.88 1475.05 o 26 2 0 17055.37 19427.16 1646.56 o 28 2 0 20155.44 18523.84 1863.82 o 30 2 0 21741.75 18981.22 1823.80 o 32 2 0 16024.37 14681.86 1920.99 o 34 2 0 54848.77 64153.10 4179.30 o 36 2 0 33418.87 36653.20 2532.74 o 1 3 0 69540.91 67863.57 2075.36 o 3 3 0 193399.47 190315.33 3356.02 o 5 3 0 1199.12 909.04 1252.07 o 7 3 0 3513.69 3693.33 611.74 o 9 3 0 1213.85 -291.58 1326.40 o 11 3 0 2256.39 1206.34 1337.83 o 13 3 0 6156.42 5339.90 800.41 o 15 3 0 6983.76 1337.83 1943.86 o 17 3 0 2066.17 2332.63 840.43 o 19 3 0 162.07 663.20 2063.92 o 21 3 0 28006.32 29992.61 2344.07 o 23 3 0 21770.13 21336.72 1720.89 o 25 3 0 159.29 -297.30 2246.87 o 27 3 0 9918.40 8524.40 1497.92 o 29 3 0 28098.51 31610.59 2355.50 o 31 3 0 3854.81 -1789.49 3516.10 o 33 3 0 848.72 3035.85 2847.18 o 35 3 0 693.87 2932.94 1452.18 o 37 3 0 84.31 -1715.17 3030.13 o 0 4 0 113229.63 114133.16 2864.33 o 2 4 0 66777.84 66257.04 2372.65 o 4 4 0 5802.57 5900.19 594.59 o 6 4 0 74879.63 72894.74 2658.51 o 8 4 0 53996.25 50128.71 2555.60 o 10 4 0 151652.45 145297.81 4448.01 o 12 4 0 25383.62 24201.05 1863.82 o 14 4 0 19857.90 19924.56 1389.29 o 16 4 0 71182.25 70670.73 4024.93 o 18 4 0 63911.37 63970.14 3996.35 o 20 4 0 10824.12 10982.81 1240.64 o 22 4 0 3070.91 1046.25 2910.07 o 24 4 0 24685.37 24709.89 1806.65 o 26 4 0 23563.52 24549.81 1869.54 o 28 4 0 14521.89 15602.33 1698.02 o 30 4 0 1280.33 1423.59 2715.69 o 32 4 0 17436.06 18152.22 2006.75 o 34 4 0 13425.07 13246.83 2018.18 o 36 4 0 9355.76 9250.49 1886.69 o 1 5 0 28251.99 25893.36 1778.06 o 3 5 0 122453.38 117826.49 3350.30 o 5 5 0 169263.91 171585.66 4099.26 o 7 5 0 18109.13 17603.37 1166.32 o 9 5 0 26011.34 24658.44 1818.08 o 11 5 0 37486.76 36567.43 2355.50 o 13 5 0 16094.84 15385.08 1063.41 o 15 5 0 40314.45 45903.68 3138.76 o 17 5 0 15934.49 16477.07 1406.44 o 19 5 0 7832.72 7992.69 1114.86 o 21 5 0 64124.27 70150.47 4688.13 o 23 5 0 60027.00 59853.74 3962.04 o 25 5 0 219.45 -926.19 2549.89 o 27 5 0 38214.04 43256.60 3504.67 o 29 5 0 29751.00 30775.88 2132.53 o 31 5 0 4532.07 4739.59 1577.96 o 33 5 0 55.57 2818.60 2818.60 o 35 5 0 1958.59 0.00 2761.42 o 0 6 0 699073.00 703580.06 8427.20 o 2 6 0 37466.81 34795.09 2195.42 o 4 6 0 20411.59 19307.10 1389.29 o 6 6 0 97896.64 89354.66 3481.80 o 8 6 0 33658.28 37482.19 2481.28 o 10 6 0 196.00 886.17 663.20 o 12 6 0 145.37 0.00 1303.53 o 14 6 0 8064.57 7478.14 943.34 o 16 6 0 347.79 388.77 1858.10 o 18 6 0 59686.74 54896.89 3561.84 o 20 6 0 61739.86 63278.36 4042.09 o 22 6 0 1302.75 1074.84 2235.44 o 24 6 0 54450.72 55885.97 4242.19 o 26 6 0 47691.22 57715.48 4287.93 o 28 6 0 2138.45 -1795.21 3527.53 o 30 6 0 5718.33 5174.10 1629.41 o 32 6 0 12729.00 12320.64 2041.05 o 34 6 0 746.20 3213.09 1457.89 o 1 7 0 7672.84 7718.27 680.35 o 3 7 0 966.33 468.81 1217.77 o 5 7 0 106697.37 98730.94 3836.26 o 7 7 0 151679.25 156572.19 4831.06 o 9 7 0 5412.95 5265.57 788.98 o 11 7 0 199466.84 199165.59 6054.55 o 13 7 0 423200.31 410228.78 8896.02 o 15 7 0 64017.40 64050.18 3996.35 o 17 7 0 34787.78 35549.77 2201.14 o 19 7 0 95573.57 96318.27 5477.11 o 21 7 0 13649.36 10782.71 1486.48 o 23 7 0 3637.12 2006.75 1360.70 o 25 7 0 6479.20 6226.07 1480.76 o 27 7 0 1769.90 -348.75 3281.69 o 29 7 0 6437.22 3041.57 3138.76 o 31 7 0 35095.76 38962.96 2687.10 o 33 7 0 23387.97 24761.35 2401.24 o 0 8 0 11971.18 10594.04 869.02 o 2 8 0 2780.32 2864.33 691.79 o 4 8 0 54372.55 53358.96 3167.35 o 6 8 0 22108.67 21811.25 1400.72 o 8 8 0 45416.53 40352.25 2738.56 o 10 8 0 136489.52 140363.84 5351.33 o 12 8 0 25660.33 28031.60 2012.47 o 14 8 0 49453.52 53541.91 3241.67 o 16 8 0 99579.44 104591.09 5317.03 o 18 8 0 1117.38 2309.76 1080.56 o 20 8 0 21015.56 20799.30 1646.56 o 22 8 0 418.11 863.30 2269.74 o 24 8 0 6834.95 3756.22 2870.05 o 26 8 0 2376.82 680.35 2692.82 o 28 8 0 7132.42 8478.66 1732.32 o 30 8 0 23068.31 21828.40 2338.35 o 32 8 0 346.66 -2212.57 3453.21 o 1 9 0 86489.55 84809.46 4019.22 o 3 9 0 374560.31 377291.72 7998.41 o 5 9 0 94456.72 90446.66 4339.38 o 7 9 0 766.15 337.32 1446.46 o 9 9 0 33773.26 34229.09 2086.79 o 11 9 0 17949.74 18809.70 1246.36 o 13 9 0 9260.58 8724.50 1109.14 o 15 9 0 22036.62 23943.78 1577.96 o 17 9 0 23834.38 24784.21 1915.27 o 19 9 0 668.92 1698.02 1103.43 o 21 9 0 130256.73 123457.98 6809.23 o 23 9 0 106845.73 108764.69 6935.01 o 25 9 0 1663.48 1360.70 3195.93 o 27 9 0 41112.68 43193.71 2755.71 o 29 9 0 71185.51 70916.58 4933.97 o 31 9 0 12711.04 12377.81 2046.77 o 0 10 0 33838.74 32782.62 2315.48 o 2 10 0 2806.55 3870.57 886.17 o 4 10 0 18323.64 19352.84 1589.39 o 6 10 0 8531.40 6597.69 994.80 o 8 10 0 3157.59 3138.76 949.06 o 10 10 0 10798.98 9370.55 1177.75 o 12 10 0 971.42 0.00 2029.62 o 14 10 0 30087.90 30232.74 2224.00 o 16 10 0 30905.64 29632.43 1783.78 o 18 10 0 796.74 1337.83 2338.35 o 20 10 0 9508.46 8684.48 1412.16 o 22 10 0 699.83 -2824.31 2824.31 o 24 10 0 4659.20 3990.63 1475.05 o 26 10 0 3281.68 2567.04 1463.61 o 28 10 0 27.13 3573.27 2835.75 o 30 10 0 3024.65 3859.13 3567.55 o 1 11 0 4110.09 3110.18 983.36 o 3 11 0 46640.39 45937.98 3247.39 o 5 11 0 112667.73 100674.79 5071.19 o 7 11 0 41844.04 42925.00 2927.22 o 9 11 0 2486.76 434.51 2326.91 o 11 11 0 55581.94 58956.13 3727.64 o 13 11 0 94222.71 92436.25 5408.50 o 15 11 0 23189.04 23818.00 1600.83 o 17 11 0 6339.64 6854.96 1297.81 o 19 11 0 18256.47 19329.97 1652.28 o 21 11 0 31044.94 32325.25 2086.79 o 23 11 0 23846.33 26144.92 2035.34 o 25 11 0 1977.97 2961.53 2772.86 o 27 11 0 3395.06 2001.03 3761.94 o 29 11 0 15246.86 14921.98 2041.05 o 0 12 0 15359.72 14384.56 1292.10 o 2 12 0 2428.59 1486.48 2224.00 o 4 12 0 32.41 846.15 949.06 o 6 12 0 1044.04 668.92 2086.79 o 8 12 0 10318.33 10788.42 1280.66 o 10 12 0 13614.75 13361.18 1417.87 o 12 12 0 708.42 -766.11 2378.37 o 14 12 0 5896.46 5408.50 1309.25 o 16 12 0 6707.22 5614.32 1372.14 o 18 12 0 4726.89 4093.54 1240.64 o 20 12 0 548.39 -2675.67 2675.67 o 22 12 0 279.26 697.50 2166.83 o 24 12 0 1581.83 0.00 3058.72 o 26 12 0 1866.86 2018.18 3407.47 o 1 13 0 1406.18 1892.40 937.63 o 3 13 0 12266.24 13498.39 1212.05 o 5 13 0 37672.12 36813.28 2418.39 o 7 13 0 33107.71 35241.04 2509.87 o 9 13 0 759.16 2086.79 2235.44 o 11 13 0 47066.92 48362.09 3424.62 o 13 13 0 73721.32 68898.40 4470.88 o 15 13 0 15690.06 14367.41 1623.69 o 17 13 0 1598.59 -960.50 3167.35 o 19 13 0 22016.32 22714.57 1961.01 o 21 13 0 12707.12 10736.97 1898.12 o 23 13 0 4850.73 7523.88 1526.50 o 25 13 0 3013.61 5042.60 1692.30 o 0 14 0 89655.72 92327.63 5642.91 o 2 14 0 18211.24 20107.51 1515.07 o 4 14 0 10477.22 10679.79 1349.27 o 6 14 0 37068.66 34463.49 2446.98 o 8 14 0 10858.25 8450.07 1354.98 o 10 14 0 366.80 -1738.04 2555.60 o 12 14 0 673.76 -3161.63 3161.63 o 14 14 0 1025.04 1909.56 2458.41 o 16 14 0 596.05 2258.31 1240.64 o 18 14 0 13155.56 12343.51 1760.91 o 20 14 0 13910.58 15139.24 1840.95 o 22 14 0 778.27 -400.21 3619.01 o 1 15 0 17779.81 20633.50 1640.85 o 3 15 0 68755.16 69115.66 4562.35 o 5 15 0 37252.54 38848.61 2664.23 o 7 15 0 513.10 451.66 1212.05 o 9 15 0 7448.02 7369.52 1452.18 o 11 15 0 1099.50 0.00 2366.94 o 13 15 0 295.46 2515.58 1229.21 o 15 15 0 9247.53 7123.67 1680.87 o 17 15 0 17767.17 19604.40 1829.52 o 0 16 0 3869.30 1246.36 2715.69 o 2 16 0 6655.43 7055.07 1463.61 o 4 16 0 8736.23 9782.19 1486.48 o 6 16 0 92.86 -320.17 3064.44 o 8 16 0 42398.62 42444.75 3373.17 o 10 16 0 65633.07 68961.29 5071.19 o 12 16 0 6252.77 4625.24 3281.69 o 14 16 0 29686.11 30106.96 2304.05 o 1 17 0 546.52 2395.52 2664.23 o 3 17 0 803.28 2069.64 2664.23 o 5 17 0 6747.75 8141.34 1572.24 o 7 17 0 18353.92 20021.76 1915.27 o -37 1 1 14713.34 17643.39 1983.88 o -35 1 1 34904.16 34423.47 2401.24 o -33 1 1 5172.28 2509.87 2795.73 o -31 1 1 116.64 -337.32 2704.25 o -29 1 1 49905.77 49797.12 3384.60 o -27 1 1 71233.38 69847.46 4751.02 o -25 1 1 12353.95 14441.74 1337.83 o -23 1 1 81.60 2475.56 2069.64 o -21 1 1 6649.29 3173.07 2504.15 o -19 1 1 51598.45 44800.26 3333.15 o -17 1 1 104065.17 107849.92 4842.50 o -15 1 1 89128.63 91487.20 4339.38 o -13 1 1 1196.04 731.81 1669.43 o -11 1 1 434238.59 409474.13 7403.82 o -9 1 1 805064.88 780088.13 9261.92 o -7 1 1 81387.84 86753.33 3098.74 o -5 1 1 85324.74 90069.31 2612.78 o -3 1 1 354674.50 376222.66 3950.61 o -1 1 1 51089.43 53827.77 1337.83 o 1 1 1 44644.52 46858.46 1297.81 o 3 1 1 882.08 1274.94 428.79 o 5 1 1 55700.68 54239.41 2121.09 o 7 1 1 194278.20 189314.78 4207.89 o 9 1 1 166917.47 156669.41 4385.12 o 11 1 1 32219.67 34069.00 2206.85 o 13 1 1 25796.82 27751.46 1949.58 o 15 1 1 290136.22 304357.00 7935.52 o 17 1 1 165232.45 161134.55 6254.65 o 19 1 1 6433.27 1829.52 2469.85 o 21 1 1 51445.05 53233.18 3739.07 o 23 1 1 87398.63 84746.58 5339.90 o 25 1 1 35647.87 38688.53 2681.38 o 27 1 1 5172.42 6437.61 1332.12 o 29 1 1 232.11 -2795.73 2795.73 o 31 1 1 9720.09 11262.95 1555.09 o 33 1 1 30770.87 32348.12 2406.96 o 35 1 1 14379.20 13738.51 2224.00 o -38 2 1 460.42 3058.72 1589.39 o -36 2 1 6026.74 8535.83 1675.15 o -34 2 1 459.26 2612.78 2767.14 o -32 2 1 1070.78 1395.01 2795.73 o -30 2 1 65.13 -834.72 1286.38 o -28 2 1 36213.12 38694.25 2744.27 o -26 2 1 6012.96 6677.73 1377.85 o -24 2 1 22242.39 22074.24 1732.32 o -22 2 1 64752.63 62220.67 3939.17 o -20 2 1 1756.62 3287.41 966.21 o -18 2 1 70636.99 62100.61 3830.55 o -16 2 1 148862.25 152541.55 5557.15 o -14 2 1 70466.95 73323.54 3836.26 o -12 2 1 149031.25 159488.00 4951.13 o -10 2 1 59184.41 56040.34 2927.22 o -8 2 1 4023.82 3561.84 680.35 o -6 2 1 47779.80 47498.79 2264.02 o -4 2 1 3480.49 4276.49 503.12 o -2 2 1 131424.27 138808.75 2424.11 o 0 2 1 12896.06 14097.81 642.18 o 2 2 1 177129.02 180447.38 2881.49 o 4 2 1 309594.25 305466.13 4207.89 o 6 2 1 33563.20 37785.20 2012.47 o 8 2 1 51663.21 48276.33 2521.30 o 10 2 1 12066.76 12892.36 943.34 o 12 2 1 6627.23 6506.21 829.00 o 14 2 1 20933.22 20759.28 1555.09 o 16 2 1 533.70 1063.41 903.32 o 18 2 1 137.78 0.00 2006.75 o 20 2 1 1692.73 3470.36 1132.01 o 22 2 1 43180.79 36727.52 2441.26 o 24 2 1 28614.84 26327.87 1892.40 o 26 2 1 2148.04 2721.40 2618.49 o 28 2 1 42175.13 41478.54 2424.11 o 30 2 1 9380.08 8678.76 1537.94 o 32 2 1 1616.00 463.10 1520.78 o 34 2 1 3730.03 3922.02 3138.76 o 36 2 1 1059.06 834.72 3115.89 o -37 3 1 15834.78 13898.60 2212.57 o -35 3 1 1556.60 -2349.78 3178.78 o -33 3 1 175.87 -3441.78 3441.78 o -31 3 1 3842.90 2755.71 2841.47 o -29 3 1 1416.56 320.17 2635.65 o -27 3 1 62942.62 64398.93 4413.71 o -25 3 1 128450.92 120770.88 6700.60 o -23 3 1 26198.47 25024.34 1709.45 o -21 3 1 103123.13 105208.56 5551.44 o -19 3 1 288743.88 282511.47 8295.71 o -17 3 1 126362.09 127248.49 5345.61 o -15 3 1 13278.29 12909.52 1046.25 o -13 3 1 182863.47 181510.78 5334.18 o -11 3 1 27565.48 27031.09 1720.89 o -9 3 1 2244.18 588.88 1435.03 o -7 3 1 106557.90 113424.23 3304.56 o -5 3 1 90877.86 92602.05 2704.25 o -3 3 1 103906.88 107792.75 2664.23 o -1 3 1 253737.89 250998.05 3693.33 o 1 3 1 523242.50 468264.38 5025.45 o 3 3 1 8164.49 8421.49 646.05 o 5 3 1 362224.72 341221.75 5002.58 o 7 3 1 185763.02 175393.31 4059.24 o 9 3 1 4278.09 3550.40 640.33 o 11 3 1 61519.41 63872.95 3138.76 o 13 3 1 42755.46 41455.67 2852.90 o 15 3 1 8730.09 8427.20 920.47 o 17 3 1 3907.33 3613.29 869.02 o 19 3 1 31116.98 33165.68 2418.39 o 21 3 1 22709.53 22337.24 1783.78 o 23 3 1 35977.92 35812.76 2349.78 o 25 3 1 153966.94 149717.23 7432.40 o 27 3 1 68074.02 70973.76 4573.79 o 29 3 1 14417.90 15928.22 1686.58 o 31 3 1 60290.75 63141.14 4127.84 o 33 3 1 23902.94 20599.20 2212.57 o 35 3 1 650.35 2052.49 3458.93 o -36 4 1 14962.32 15207.85 1995.32 o -34 4 1 4985.30 4259.34 3264.54 o -32 4 1 60089.14 62935.32 4133.56 o -30 4 1 32798.55 33560.17 2143.96 o -28 4 1 10295.63 9067.53 1520.78 o -26 4 1 44228.75 44411.48 3373.17 o -24 4 1 10626.02 3396.04 3396.04 o -22 4 1 409.63 -1543.65 2595.62 o -20 4 1 4234.46 3859.13 1034.82 o -18 4 1 30791.93 28180.25 1532.22 o -16 4 1 4133.67 4436.57 880.45 o -14 4 1 136714.08 137510.94 4871.08 o -12 4 1 315820.38 322840.81 6786.36 o -10 4 1 35858.50 37447.89 2492.71 o -8 4 1 343352.72 332754.53 5894.47 o -6 4 1 84251.33 82345.34 2898.64 o -4 4 1 15258.34 15442.25 1086.27 o -2 4 1 35370.31 35595.51 1743.76 o 0 4 1 61589.22 58772.52 2558.46 o 2 4 1 1185.88 -62.89 1120.58 o 4 4 1 1833.11 1366.42 1126.30 o 6 4 1 98138.02 96678.45 3121.61 o 8 4 1 90299.18 90223.69 3235.95 o 10 4 1 39001.16 38053.91 2578.47 o 12 4 1 177671.36 177514.42 5254.14 o 14 4 1 162934.19 158184.45 5368.48 o 16 4 1 1291.36 -188.67 1909.56 o 18 4 1 252824.03 242793.81 7672.53 o 20 4 1 84936.02 84437.84 5219.84 o 22 4 1 6769.89 7192.28 1274.94 o 24 4 1 37004.80 33868.90 2847.18 o 26 4 1 1320.68 -2264.03 2841.47 o 28 4 1 4084.06 1372.14 2870.05 o 30 4 1 735.01 1091.99 1217.77 o 32 4 1 12782.42 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