# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 606.16 _exptl_crystal_F_000 2688.00 _reflns_d_resolution_high 0.7696 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 38.9542 _cell_length_b 9.7259 _cell_length_c 17.8594 _cell_angle_alpha 90.000 _cell_angle_beta 116.632 _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 9075.98 -14.06 9.37 o 4 0 0 367424.22 366323.91 7000.65 o 6 0 0 85974.42 75246.76 1268.42 o 8 0 0 142033.88 138008.86 2291.90 o 10 0 0 110106.84 101712.57 2538.96 o 12 0 0 27919.92 28957.84 584.36 o 14 0 0 93662.26 84746.13 1495.22 o 16 0 0 36235.77 37226.03 752.59 o 18 0 0 37493.39 34237.88 1065.88 o 20 0 0 63140.88 66839.25 1269.70 o 22 0 0 31394.75 30889.86 704.85 o 24 0 0 27899.38 28181.38 678.54 o 26 0 0 3303.77 3180.10 234.77 o 28 0 0 52574.83 51538.38 1463.10 o 30 0 0 42400.18 42295.48 974.87 o 32 0 0 1878.36 1898.62 230.83 o 34 0 0 64880.89 66369.19 1417.76 o 36 0 0 140.92 413.43 342.36 o 38 0 0 41781.04 39893.09 1494.10 o 40 0 0 1925.43 2115.63 270.30 o 42 0 0 6586.95 6169.91 405.56 o 44 0 0 7689.98 9216.64 642.34 o 1 1 0 14343.40 16418.59 256.50 o 3 1 0 69257.57 75513.10 1406.01 o 5 1 0 10449.57 10485.03 144.73 o 7 1 0 71935.35 81715.99 882.38 o 9 1 0 5925.11 7566.10 130.42 o 11 1 0 4843.29 6163.70 129.34 o 13 1 0 29437.91 33556.70 415.36 o 15 1 0 598.06 1003.83 65.54 o 17 1 0 14469.53 15177.53 286.04 o 19 1 0 41.78 125.13 73.58 o 21 1 0 17961.45 18073.22 341.41 o 23 1 0 5241.46 4832.48 184.10 o 25 1 0 1747.87 1588.37 186.73 o 27 1 0 8532.78 8530.72 256.71 o 29 1 0 1.97 -102.08 92.96 o 31 1 0 2659.44 2718.71 174.67 o 33 1 0 5538.55 5846.84 242.50 o 35 1 0 12916.91 13251.32 361.20 o 37 1 0 5612.75 6664.97 274.28 o 39 1 0 2874.96 3086.66 214.14 o 41 1 0 7427.94 8096.89 317.28 o 43 1 0 42.49 65.02 138.04 o 45 1 0 1766.23 2058.86 217.48 o 0 2 0 158272.06 170064.59 2899.00 o 2 2 0 16495.77 14727.73 231.75 o 4 2 0 7249.47 6169.83 153.08 o 6 2 0 4641.73 4069.36 116.41 o 8 2 0 4624.33 5167.13 101.48 o 10 2 0 12345.38 13473.24 186.67 o 12 2 0 4695.16 4954.57 111.68 o 14 2 0 5677.90 6154.67 133.02 o 16 2 0 3874.41 3861.01 127.22 o 18 2 0 5595.71 5227.94 137.18 o 20 2 0 17749.29 18206.85 286.63 o 22 2 0 4626.45 4578.76 133.89 o 24 2 0 8792.03 8720.68 244.71 o 26 2 0 755.19 890.76 117.76 o 28 2 0 4998.96 4993.75 257.09 o 30 2 0 108.16 -33.37 101.07 o 32 2 0 201.65 45.60 110.27 o 34 2 0 1713.82 2318.30 177.85 o 36 2 0 2586.92 2763.89 178.93 o 38 2 0 5159.50 6222.13 248.18 o 40 2 0 2.93 23.89 113.88 o 42 2 0 181.90 85.39 198.72 o 44 2 0 1332.21 1412.89 192.72 o 1 3 0 5548.90 3860.61 130.62 o 3 3 0 38996.97 33023.11 468.68 o 5 3 0 3.00 -69.95 46.63 o 7 3 0 22883.67 19655.42 269.47 o 9 3 0 76.15 18.42 47.85 o 11 3 0 20152.43 17442.58 259.44 o 13 3 0 43040.70 38701.60 445.09 o 15 3 0 19753.23 20827.06 282.65 o 17 3 0 34632.85 32113.13 397.39 o 19 3 0 15.26 42.39 52.70 o 21 3 0 27152.36 25580.36 349.01 o 23 3 0 4362.07 3758.10 123.39 o 25 3 0 14765.52 15006.76 300.86 o 27 3 0 7989.26 7548.81 222.37 o 29 3 0 4752.76 4923.41 195.38 o 31 3 0 7392.07 7343.79 236.72 o 33 3 0 2011.87 2065.89 152.87 o 35 3 0 19532.22 19516.05 455.56 o 37 3 0 3794.41 4079.51 307.59 o 39 3 0 4700.78 4057.16 240.23 o 41 3 0 9533.97 10703.69 367.18 o 43 3 0 564.25 512.27 161.54 o 0 4 0 56885.25 62158.16 1180.91 o 2 4 0 1437.93 1285.22 118.73 o 4 4 0 24440.03 26976.03 425.38 o 6 4 0 4858.38 4906.55 148.30 o 8 4 0 43239.34 47329.55 600.89 o 10 4 0 24673.57 23888.66 385.25 o 12 4 0 4852.30 5396.68 190.17 o 14 4 0 27020.45 25474.33 362.24 o 16 4 0 1118.93 1349.66 87.28 o 18 4 0 8701.73 8230.21 222.74 o 20 4 0 1608.88 1707.32 100.45 o 22 4 0 2826.14 2343.53 121.56 o 24 4 0 2105.07 2239.09 147.88 o 26 4 0 401.12 631.18 140.39 o 28 4 0 7226.63 7687.06 295.91 o 30 4 0 6428.56 6471.42 249.53 o 32 4 0 7805.62 7877.08 279.60 o 34 4 0 901.62 1169.57 158.73 o 36 4 0 612.23 458.80 142.82 o 38 4 0 3474.87 4214.77 378.66 o 40 4 0 3.84 112.68 215.27 o 42 4 0 7579.73 8162.89 523.02 o 1 5 0 2012.45 2765.96 138.99 o 3 5 0 7411.38 8977.95 233.80 o 5 5 0 75.09 75.76 65.58 o 7 5 0 2850.61 2962.05 115.05 o 9 5 0 612.44 304.90 76.90 o 11 5 0 11061.60 10772.88 216.85 o 13 5 0 9628.04 9545.99 207.51 o 15 5 0 9477.66 9550.12 202.19 o 17 5 0 12506.27 12665.99 243.51 o 19 5 0 694.01 846.27 94.54 o 21 5 0 4421.59 4724.83 216.35 o 23 5 0 1321.69 1442.93 205.07 o 25 5 0 7823.02 8296.73 257.28 o 27 5 0 1076.12 1281.36 139.88 o 29 5 0 8.33 -20.92 101.85 o 31 5 0 3808.80 4795.09 640.79 o 33 5 0 1257.63 1179.78 250.53 o 35 5 0 2254.87 2929.52 387.62 o 37 5 0 674.82 476.04 233.36 o 39 5 0 178.05 269.54 217.67 o 41 5 0 1478.14 1418.61 304.46 o 0 6 0 43701.47 39850.23 877.24 o 2 6 0 15702.48 15591.50 331.38 o 4 6 0 30518.32 25909.46 370.94 o 6 6 0 24111.07 23422.94 348.23 o 8 6 0 30605.60 29684.70 412.08 o 10 6 0 51240.35 51436.51 629.11 o 12 6 0 3474.43 3188.49 138.04 o 14 6 0 42433.26 40660.54 561.24 o 16 6 0 3684.41 3325.38 155.85 o 18 6 0 12787.22 12116.80 284.09 o 20 6 0 10557.28 10378.07 235.20 o 22 6 0 3507.14 4126.03 304.39 o 24 6 0 22075.81 21010.46 670.60 o 26 6 0 2726.64 2814.41 490.84 o 28 6 0 25227.41 24682.54 772.42 o 30 6 0 7313.11 7017.40 424.21 o 32 6 0 5348.39 5595.97 698.33 o 34 6 0 6604.83 6838.25 584.80 o 36 6 0 1111.07 1347.90 276.76 o 38 6 0 8847.66 9080.81 532.36 o 1 7 0 1358.87 1329.86 133.29 o 3 7 0 579.75 491.84 141.42 o 5 7 0 3709.60 3461.66 143.21 o 7 7 0 11487.25 11675.18 244.40 o 9 7 0 3706.20 3351.44 153.37 o 11 7 0 2237.68 2216.59 128.67 o 13 7 0 5709.98 5505.29 201.71 o 15 7 0 9.08 -53.43 112.75 o 17 7 0 4862.79 5057.60 268.90 o 19 7 0 131.14 100.01 122.29 o 21 7 0 11348.73 11388.87 369.01 o 23 7 0 1409.69 1573.78 242.29 o 25 7 0 2366.63 2073.87 269.75 o 27 7 0 7875.03 7906.27 443.37 o 29 7 0 4532.45 4445.40 366.66 o 31 7 0 2336.92 2321.35 302.82 o 33 7 0 1611.18 1613.62 369.43 o 35 7 0 525.22 679.21 253.43 o 37 7 0 16.63 -310.20 206.80 o 0 8 0 236.49 208.38 139.45 o 2 8 0 4246.94 4240.99 164.49 o 4 8 0 3776.30 3966.58 187.47 o 6 8 0 62.51 -73.73 84.34 o 8 8 0 693.39 569.05 103.44 o 10 8 0 279.39 145.65 91.94 o 12 8 0 71.86 74.71 94.90 o 14 8 0 534.83 364.68 113.59 o 16 8 0 727.32 684.66 141.15 o 18 8 0 213.54 26.40 116.95 o 20 8 0 7.79 -145.41 180.17 o 22 8 0 304.51 248.97 190.72 o 24 8 0 2753.04 3207.25 311.30 o 26 8 0 266.02 53.58 191.81 o 28 8 0 1366.68 1366.47 266.18 o 30 8 0 1624.84 1670.03 290.11 o 32 8 0 13.16 3.80 203.14 o 34 8 0 955.92 604.85 263.67 o 1 9 0 18622.64 19186.79 360.47 o 3 9 0 8789.05 8523.34 242.59 o 5 9 0 183.35 8.95 88.78 o 7 9 0 23223.88 23612.61 399.98 o 9 9 0 2317.37 2481.08 157.67 o 11 9 0 14834.72 14323.88 307.25 o 13 9 0 14113.42 14462.05 394.04 o 15 9 0 3374.89 3394.05 195.32 o 17 9 0 23710.99 24701.01 530.45 o 19 9 0 1.01 -54.31 131.87 o 21 9 0 18534.70 18816.49 588.37 o 23 9 0 931.94 1089.10 202.27 o 25 9 0 3889.95 3664.74 349.93 o 27 9 0 6771.57 6930.66 1049.54 o 29 9 0 330.99 287.87 194.45 o 31 9 0 8528.87 10092.69 469.69 o 0 10 0 7643.88 8143.30 352.35 o 2 10 0 1.40 -152.65 101.77 o 4 10 0 3521.52 3496.45 187.42 o 6 10 0 2993.30 2873.70 177.75 o 8 10 0 2550.18 2492.86 192.15 o 10 10 0 4462.45 5124.29 216.30 o 12 10 0 122.66 -170.91 113.94 o 14 10 0 6222.20 7184.56 247.23 o 16 10 0 1274.92 1401.13 153.45 o 18 10 0 2770.67 3116.36 207.03 o 20 10 0 4765.21 4871.17 314.07 o 22 10 0 1081.25 905.53 185.33 o 24 10 0 3619.97 4607.16 286.14 o 26 10 0 101.03 130.36 200.20 o 1 11 0 3019.49 2725.46 185.06 o 3 11 0 2296.91 2501.67 178.71 o 5 11 0 326.54 159.14 128.01 o 7 11 0 2056.30 2371.39 177.53 o 9 11 0 858.51 824.72 148.46 o 11 11 0 479.77 371.46 136.27 o 13 11 0 1017.17 823.69 197.83 o 15 11 0 71.21 23.28 162.12 o 17 11 0 1477.85 1791.63 252.80 o 19 11 0 0.04 -13.49 250.69 o 21 11 0 688.36 788.76 560.26 o 0 12 0 5155.27 6253.80 704.85 o 2 12 0 124.89 219.58 470.04 o 4 12 0 7377.62 9306.68 582.29 o 6 12 0 1390.22 1670.58 223.08 o 8 12 0 2488.29 2696.72 279.91 o 10 12 0 2130.92 2812.64 252.31 o 12 12 0 6.45 -242.53 164.32 o 14 12 0 3939.02 4832.07 317.15 o -45 1 1 3918.62 4378.92 265.38 o -43 1 1 4386.23 4641.43 261.78 o -41 1 1 10437.49 10758.15 351.78 o -39 1 1 208.49 168.23 128.47 o -37 1 1 7370.61 7491.73 383.88 o -35 1 1 1832.04 1746.21 168.31 o -33 1 1 2089.48 2227.25 221.07 o -31 1 1 5622.82 5217.67 280.56 o -29 1 1 141.16 295.37 105.37 o -27 1 1 48590.30 47360.41 721.68 o -25 1 1 9071.92 9599.81 255.69 o -23 1 1 65347.93 62195.70 1133.46 o -21 1 1 3464.71 3451.78 147.95 o -19 1 1 33929.44 33824.80 511.07 o -17 1 1 87117.87 89058.66 1274.56 o -15 1 1 177.17 208.86 68.49 o -13 1 1 64539.55 66719.80 844.64 o -11 1 1 11930.98 12245.98 214.44 o -9 1 1 51706.48 53142.41 931.01 o -7 1 1 247.33 555.30 49.11 o -5 1 1 29498.75 30343.99 893.36 o -3 1 1 210034.00 205539.48 2571.18 o -1 1 1 48045.93 48018.64 360.65 o 1 1 1 67343.13 65755.69 812.17 o 3 1 1 333.48 362.14 28.99 o 5 1 1 68235.27 69290.52 1040.07 o 7 1 1 97612.41 102887.50 1596.36 o 9 1 1 1774.52 2008.62 75.45 o 11 1 1 102233.78 105156.10 1146.10 o 13 1 1 899.72 1408.80 75.03 o 15 1 1 59876.26 60563.69 710.46 o 17 1 1 37508.05 37953.08 486.89 o 19 1 1 8419.77 8434.87 218.53 o 21 1 1 24320.79 23801.37 414.20 o 23 1 1 2289.93 2439.53 141.05 o 25 1 1 46141.24 45426.91 694.89 o 27 1 1 1225.17 1313.74 132.74 o 29 1 1 27240.09 26826.95 503.21 o 31 1 1 10428.93 11358.44 317.86 o 33 1 1 32953.39 31464.87 587.01 o 35 1 1 18511.47 20309.11 460.36 o 37 1 1 316.30 510.35 140.68 o 39 1 1 6227.45 6712.29 334.95 o 41 1 1 1978.23 2293.81 208.52 o 43 1 1 2369.29 2251.32 219.71 o -44 2 1 8097.00 8390.46 301.67 o -42 2 1 554.35 564.84 138.69 o -40 2 1 4460.22 4402.94 532.27 o -38 2 1 9479.29 9534.13 356.82 o -36 2 1 7970.55 7640.87 493.64 o -34 2 1 15517.21 15949.89 390.73 o -32 2 1 4738.00 4742.23 217.86 o -30 2 1 37178.18 39236.36 651.14 o -28 2 1 23419.69 23998.41 455.62 o -26 2 1 7126.43 7967.28 265.20 o -24 2 1 35751.76 35554.70 565.85 o -22 2 1 8259.28 9177.22 273.85 o -20 2 1 78860.55 77695.48 1020.75 o -18 2 1 1979.97 1917.36 114.81 o -16 2 1 17000.14 15081.54 236.74 o -14 2 1 39471.09 38421.13 472.25 o -12 2 1 1911.01 1446.03 68.87 o -10 2 1 28528.07 26460.64 360.25 o -8 2 1 15287.12 14364.20 250.03 o -6 2 1 154510.73 153059.14 1956.80 o -4 2 1 24559.09 25639.84 439.67 o -2 2 1 30947.41 28378.07 316.77 o 0 2 1 20824.02 20645.39 269.20 o 2 2 1 45106.58 44807.73 586.33 o 4 2 1 59631.04 55572.57 623.09 o 6 2 1 57878.54 56757.23 914.92 o 8 2 1 45822.29 43947.84 548.23 o 10 2 1 94516.70 96195.97 1149.00 o 12 2 1 24120.16 23856.50 298.29 o 14 2 1 75175.46 76170.19 798.27 o 16 2 1 564.39 461.01 60.58 o 18 2 1 27061.78 26581.90 347.27 o 20 2 1 3558.19 3790.33 119.59 o 22 2 1 13180.87 13241.50 228.70 o 24 2 1 30562.21 30918.13 520.46 o 26 2 1 20335.67 21185.01 376.14 o 28 2 1 11760.40 12514.51 288.81 o 30 2 1 23.56 20.75 91.25 o 32 2 1 7906.42 8369.37 254.60 o 34 2 1 1306.38 1247.52 156.11 o 36 2 1 3477.74 3882.72 227.55 o 38 2 1 1908.20 1956.69 189.79 o 40 2 1 19.53 -184.60 123.07 o 42 2 1 9846.43 10644.69 374.59 o -43 3 1 79.99 28.87 140.59 o -41 3 1 3.82 180.94 135.00 o -39 3 1 18.79 -28.89 112.01 o -37 3 1 53.60 -45.98 104.27 o -35 3 1 154.88 89.44 106.37 o -33 3 1 31.09 -78.25 96.24 o -31 3 1 6117.81 5717.34 211.38 o -29 3 1 12846.48 13060.35 296.16 o -27 3 1 5039.42 4614.03 179.09 o -25 3 1 963.69 1065.76 171.65 o -23 3 1 26.19 -6.06 76.80 o -21 3 1 4007.74 4394.01 125.51 o -19 3 1 1085.96 1141.62 73.83 o -17 3 1 285.20 404.84 59.51 o -15 3 1 90.61 68.89 51.49 o -13 3 1 6303.68 7755.63 181.54 o -11 3 1 1329.73 1397.08 71.12 o -9 3 1 33082.67 37455.62 427.82 o -7 3 1 15602.98 16796.26 283.42 o -5 3 1 1158.03 837.59 71.38 o -3 3 1 15130.78 17624.26 289.38 o -1 3 1 4564.47 4880.79 127.53 o 1 3 1 225.95 117.88 50.46 o 3 3 1 24179.82 25771.35 387.26 o 5 3 1 9.75 76.10 54.13 o 7 3 1 52696.06 56978.65 644.08 o 9 3 1 3.10 19.86 45.14 o 11 3 1 128.53 213.65 58.42 o 13 3 1 3026.53 3389.32 115.12 o 15 3 1 1021.42 1412.29 83.77 o 17 3 1 221.59 213.78 67.32 o 19 3 1 1297.25 1489.50 91.53 o 21 3 1 29.80 50.26 61.71 o 23 3 1 1916.61 1908.09 136.84 o 25 3 1 10.36 27.34 93.02 o 27 3 1 33.58 -121.64 92.04 o 29 3 1 2613.98 2205.02 164.45 o 31 3 1 2862.85 2945.23 187.91 o 33 3 1 136.40 101.88 114.82 o 35 3 1 54.17 37.08 116.85 o 37 3 1 36.22 -116.58 119.40 o 39 3 1 267.22 196.89 140.04 o 41 3 1 0.66 -9.07 164.61 o -42 4 1 2270.39 2287.98 337.67 o -40 4 1 4627.84 5327.30 272.96 o -38 4 1 7898.23 8014.25 307.52 o -36 4 1 3196.69 3775.25 221.10 o -34 4 1 7301.02 7484.60 376.48 o -32 4 1 166.91 303.84 109.00 o -30 4 1 19911.51 20270.93 389.36 o -28 4 1 3485.59 3751.67 170.94 o -26 4 1 1167.86 1380.04 119.74 o -24 4 1 17010.62 16113.97 311.40 o -22 4 1 1550.15 1442.23 91.78 o -20 4 1 41061.44 39423.58 484.44 o -18 4 1 8270.19 8735.27 175.16 o -16 4 1 21244.61 21254.67 337.20 o -14 4 1 24904.11 26480.84 374.05 o -12 4 1 13771.14 13569.63 232.23 o -10 4 1 60608.89 61137.75 747.52 o -8 4 1 963.61 1521.67 127.72 o -6 4 1 42633.81 40934.15 524.48 o -4 4 1 46056.28 42600.48 606.31 o -2 4 1 39992.01 37328.60 543.99 o 0 4 1 41208.44 38818.16 505.19 o 2 4 1 8947.21 7553.61 177.53 o 4 4 1 36030.60 33898.67 454.05 o 6 4 1 4676.08 5582.46 189.05 o 8 4 1 21949.39 19889.65 375.21 o 10 4 1 19322.78 19898.74 275.57 o 12 4 1 2390.47 1915.90 85.67 o 14 4 1 32987.43 31821.32 548.21 o 16 4 1 4513.00 5240.73 147.84 o 18 4 1 45039.20 44460.16 581.46 o 20 4 1 8229.93 7622.91 188.95 o 22 4 1 13191.98 13289.56 373.14 o 24 4 1 15164.89 14759.17 346.10 o 26 4 1 699.89 646.20 115.80 o 28 4 1 9882.91 10188.53 386.08 o 30 4 1 466.22 436.94 120.23 o 32 4 1 10100.88 11120.88 626.90 o 34 4 1 9315.05 9788.01 319.12 o 36 4 1 3405.26 3597.06 348.32 o 38 4 1 4667.01 4719.37 705.57 o 40 4 1 303.22 298.68 305.97 o -41 5 1 6325.64 6896.85 826.56 o -39 5 1 33.31 106.63 207.55 o -37 5 1 11746.89 12654.25 927.60 o -35 5 1 1901.53 2098.85 287.16 o -33 5 1 3093.03 3157.51 202.51 o -31 5 1 18470.45 19144.04 431.08 o -29 5 1 9183.20 9303.90 288.69 o -27 5 1 12896.71 12700.62 323.28 o -25 5 1 3607.89 3878.28 189.73 o -23 5 1 6275.03 6089.42 213.68 o -21 5 1 10094.35 10362.73 227.70 o -19 5 1 17539.30 16195.91 307.57 o -17 5 1 35886.58 33899.73 473.19 o -15 5 1 1749.42 1771.26 114.22 o -13 5 1 58480.99 56442.22 780.55 o -11 5 1 19325.07 20374.08 335.65 o -9 5 1 83261.70 84211.94 920.36 o -7 5 1 25903.93 25663.34 385.07 o -5 5 1 10634.40 9796.50 245.08 o -3 5 1 109753.30 111853.26 1282.92 o -1 5 1 2186.61 1910.03 115.12 o 1 5 1 57966.62 56440.80 713.01 o 3 5 1 9114.40 7969.41 196.39 o 5 5 1 27388.77 27388.28 407.11 o 7 5 1 18607.27 15916.50 259.75 o 9 5 1 15397.80 16051.35 270.90 o 11 5 1 29581.49 26037.58 383.38 o 13 5 1 4279.24 4300.02 145.25 o 15 5 1 30717.82 29264.47 417.22 o 17 5 1 17608.75 17324.24 333.07 o 19 5 1 8821.32 8636.90 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