# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' SA001 (2#) in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1026.18 _exptl_crystal_F_000 2912.00 _reflns_d_resolution_high 0.8158 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 33.4285 _cell_length_b 9.9117 _cell_length_c 16.0265 _cell_angle_alpha 90.000 _cell_angle_beta 94.107 _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 507760.09 491733.06 23284.92 o 6 0 0 7681.15 6399.01 241.62 o 8 0 0 176581.13 196231.98 7219.27 o 10 0 0 53713.85 55205.38 1884.02 o 12 0 0 62232.00 64183.63 2189.86 o 14 0 0 109822.77 117153.31 3971.36 o 16 0 0 61584.48 63265.22 2171.02 o 18 0 0 83555.93 87720.97 2997.42 o 20 0 0 36142.21 38436.25 1342.54 o 22 0 0 140607.75 148753.48 5059.44 o 24 0 0 10042.58 10295.75 542.12 o 26 0 0 54149.68 56031.27 3075.93 o 28 0 0 1215.20 1097.16 269.00 o 30 0 0 31604.06 34628.71 2384.62 o 32 0 0 1828.72 1675.11 332.44 o 34 0 0 22267.47 22014.88 1611.68 o 36 0 0 5578.89 5705.47 626.11 o 38 0 0 9713.08 9483.28 866.92 o 40 0 0 8253.73 8428.41 794.09 o 1 1 0 76728.09 88821.22 2506.17 o 3 1 0 49047.71 50621.21 1356.28 o 5 1 0 319.74 296.36 31.54 o 7 1 0 44883.44 44515.92 1500.33 o 9 1 0 32686.41 33810.77 818.23 o 11 1 0 31866.85 30798.07 756.16 o 13 1 0 0.40 -2.07 32.89 o 15 1 0 11992.04 11402.29 304.32 o 17 1 0 2006.77 1937.55 92.20 o 19 1 0 32676.87 34559.89 914.18 o 21 1 0 583.44 495.00 58.96 o 23 1 0 22973.05 23654.84 767.53 o 25 1 0 181.60 342.94 70.93 o 27 1 0 5440.17 4893.07 272.11 o 29 1 0 5592.48 5951.48 417.69 o 31 1 0 39.00 -71.98 128.92 o 33 1 0 3080.24 3444.59 319.98 o 35 1 0 387.75 324.07 176.09 o 37 1 0 2728.89 2120.13 272.44 o 39 1 0 195.00 495.72 211.69 o 0 2 0 64174.32 70167.05 2805.77 o 2 2 0 46181.54 49739.45 1408.38 o 4 2 0 97922.58 109559.41 2618.67 o 6 2 0 277171.81 327510.16 7769.27 o 8 2 0 342095.44 377153.09 9923.37 o 10 2 0 40303.57 43208.08 1155.39 o 12 2 0 125844.39 132607.19 3395.80 o 14 2 0 61201.36 59834.35 1446.30 o 16 2 0 55725.27 56460.46 1373.55 o 18 2 0 41528.97 39366.75 1047.79 o 20 2 0 1050.19 861.31 68.40 o 22 2 0 42766.31 39585.44 1387.59 o 24 2 0 197.03 159.49 71.89 o 26 2 0 34604.16 36947.61 1167.39 o 28 2 0 1051.30 1060.75 189.33 o 30 2 0 15551.20 16091.26 862.17 o 32 2 0 212.27 43.24 166.22 o 34 2 0 9956.05 10711.25 686.61 o 36 2 0 3727.84 3730.51 348.76 o 38 2 0 4132.74 4355.11 383.18 o 40 2 0 2938.15 2908.29 394.11 o 1 3 0 93107.45 99995.23 2826.70 o 3 3 0 219902.95 233893.66 6021.07 o 5 3 0 35222.91 33305.89 893.49 o 7 3 0 215948.09 232867.84 5532.02 o 9 3 0 9565.99 10080.62 339.19 o 11 3 0 225271.31 258402.52 6836.80 o 13 3 0 2879.60 2749.13 120.05 o 15 3 0 69849.59 73740.31 3077.55 o 17 3 0 115.57 182.07 44.13 o 19 3 0 81646.52 81227.37 2033.82 o 21 3 0 18980.80 17673.20 545.52 o 23 3 0 33571.37 33718.53 1212.14 o 25 3 0 18495.76 18643.37 628.84 o 27 3 0 19229.82 21894.01 729.93 o 29 3 0 11859.76 13293.21 738.42 o 31 3 0 11346.77 11912.57 685.26 o 33 3 0 21076.43 22057.33 1144.18 o 35 3 0 316.44 462.60 184.26 o 37 3 0 14258.88 16226.82 907.88 o 39 3 0 4.56 -171.50 171.50 o 0 4 0 10377.61 9479.29 422.20 o 2 4 0 292.32 201.91 32.49 o 4 4 0 1692.43 1596.25 73.28 o 6 4 0 457.20 490.15 37.36 o 8 4 0 23.81 -7.51 29.47 o 10 4 0 14.04 39.40 33.89 o 12 4 0 17618.07 19103.83 542.51 o 14 4 0 8579.81 9094.23 284.31 o 16 4 0 896.58 806.00 75.39 o 18 4 0 1940.27 1770.37 155.40 o 20 4 0 52.73 30.00 67.16 o 22 4 0 0.73 -68.07 68.07 o 24 4 0 175.85 23.92 81.93 o 26 4 0 194.90 21.80 94.04 o 28 4 0 2468.81 2225.52 167.20 o 30 4 0 27.66 -135.47 135.47 o 32 4 0 186.20 179.20 165.49 o 34 4 0 19.68 -170.41 170.41 o 36 4 0 85.34 -167.78 167.78 o 38 4 0 93.94 37.89 190.63 o 1 5 0 50235.76 50771.36 1459.00 o 3 5 0 133871.81 137542.38 3893.72 o 5 5 0 39553.11 39751.21 1150.08 o 7 5 0 72343.52 74336.91 2120.87 o 9 5 0 11623.93 12643.13 331.17 o 11 5 0 105699.72 103175.20 2477.32 o 13 5 0 4219.74 3958.65 159.88 o 15 5 0 96018.16 100695.26 2701.31 o 17 5 0 1761.23 1967.63 136.85 o 19 5 0 70706.56 72302.21 2070.75 o 21 5 0 3500.10 3454.78 217.68 o 23 5 0 24141.26 24602.39 1254.85 o 25 5 0 19109.40 18315.69 801.13 o 27 5 0 12264.21 12931.86 778.24 o 29 5 0 16219.89 16771.66 598.01 o 31 5 0 9314.81 9698.25 852.83 o 33 5 0 16984.25 18905.28 1017.94 o 35 5 0 608.62 772.78 229.67 o 37 5 0 7711.53 9424.54 875.14 o 0 6 0 37354.80 37016.35 1528.85 o 2 6 0 2627.14 2220.86 111.03 o 4 6 0 93229.23 96979.02 2763.46 o 6 6 0 11436.00 10542.07 308.58 o 8 6 0 54234.04 53999.43 1456.26 o 10 6 0 7415.61 6897.51 296.81 o 12 6 0 41885.18 41964.39 1116.18 o 14 6 0 26745.09 26205.23 718.49 o 16 6 0 13210.80 12654.37 432.90 o 18 6 0 8841.96 8630.71 410.49 o 20 6 0 11157.49 11595.21 768.92 o 22 6 0 5455.10 5438.38 319.69 o 24 6 0 457.89 501.26 141.68 o 26 6 0 15781.38 16685.45 1260.87 o 28 6 0 364.26 84.99 133.78 o 30 6 0 12741.35 13776.74 595.76 o 32 6 0 492.66 98.67 256.08 o 34 6 0 5317.72 5983.87 653.13 o 1 7 0 6160.44 5403.07 213.09 o 3 7 0 9566.54 8480.48 294.11 o 5 7 0 6023.51 5384.46 243.57 o 7 7 0 9963.95 9397.07 344.06 o 9 7 0 2514.78 2375.23 132.68 o 11 7 0 13405.02 12757.80 418.54 o 13 7 0 456.35 555.93 86.98 o 15 7 0 5022.53 4929.15 328.34 o 17 7 0 4503.44 3981.19 284.11 o 19 7 0 1466.10 1152.87 140.43 o 21 7 0 1521.52 1320.64 339.49 o 23 7 0 8345.48 7505.60 459.23 o 25 7 0 2276.93 1951.74 251.62 o 27 7 0 1907.51 1811.66 257.93 o 29 7 0 1385.13 1154.47 234.21 o 31 7 0 109.48 -176.45 176.45 o 0 8 0 70820.37 68474.97 2799.52 o 2 8 0 2385.21 2330.85 134.48 o 4 8 0 45207.74 43992.20 1485.07 o 6 8 0 3933.14 3888.77 182.13 o 8 8 0 34274.46 33726.58 1010.55 o 10 8 0 11021.90 10495.45 365.61 o 12 8 0 22114.26 22498.41 697.78 o 14 8 0 29579.74 28877.93 1031.93 o 16 8 0 4090.21 4364.01 469.30 o 18 8 0 28427.68 26741.22 1200.39 o 20 8 0 4648.68 4242.32 255.31 o 22 8 0 33469.43 30292.70 2539.68 o 24 8 0 1434.92 1170.85 425.83 o 26 8 0 15277.15 15666.83 804.35 o 28 8 0 80.46 -65.36 255.50 o 30 8 0 8352.43 8233.20 875.73 o 1 9 0 2453.10 2130.73 138.93 o 3 9 0 3960.48 3911.95 219.84 o 5 9 0 1639.11 1507.44 128.99 o 7 9 0 4342.35 4420.64 209.31 o 9 9 0 2089.71 2112.84 150.36 o 11 9 0 3307.55 3069.59 176.72 o 13 9 0 89.53 27.98 115.18 o 15 9 0 2497.03 2234.02 195.65 o 17 9 0 154.86 126.86 128.77 o 19 9 0 2812.28 3047.38 301.03 o 21 9 0 457.26 447.69 200.18 o 23 9 0 2576.05 2558.17 304.43 o 25 9 0 427.49 199.57 487.50 o 27 9 0 1283.60 1260.72 360.04 o 0 10 0 13943.96 13095.32 639.61 o 2 10 0 203.03 147.49 114.91 o 4 10 0 10201.80 9416.20 351.58 o 6 10 0 4189.12 3551.66 196.47 o 8 10 0 4739.45 4594.63 231.95 o 10 10 0 5801.46 5409.00 358.60 o 12 10 0 6510.24 6705.01 345.94 o 14 10 0 6081.80 5892.61 325.72 o 16 10 0 3602.58 3698.97 253.49 o 18 10 0 3940.32 3690.42 336.76 o 20 10 0 684.11 767.26 225.27 o 22 10 0 5643.41 6269.97 462.09 o 1 11 0 6890.53 6617.57 333.26 o 3 11 0 8476.80 7828.70 326.18 o 5 11 0 3198.19 3174.81 216.18 o 7 11 0 10206.56 9199.02 365.01 o 9 11 0 217.88 221.06 146.25 o 11 11 0 11903.32 11654.51 511.73 o 13 11 0 1.45 -2.74 148.83 o 15 11 0 9350.58 9864.90 481.73 o 17 11 0 103.20 138.47 202.63 o 0 12 0 0.05 46.30 196.73 o 2 12 0 30.19 -140.51 150.02 o 4 12 0 0.19 27.87 126.77 o 6 12 0 45.45 260.78 319.52 o -39 1 1 2252.44 2542.13 390.58 o -37 1 1 10151.03 10429.59 638.34 o -35 1 1 5333.58 5555.43 419.66 o -33 1 1 13355.27 14073.79 782.83 o -31 1 1 14008.50 14392.90 788.68 o -29 1 1 15514.21 15887.20 848.48 o -27 1 1 36851.59 39980.85 1910.87 o -25 1 1 5312.52 5239.09 228.42 o -23 1 1 66944.11 67534.07 1643.80 o -21 1 1 1340.41 1420.92 78.94 o -19 1 1 101002.25 100229.08 2674.79 o -17 1 1 3351.36 3137.04 165.39 o -15 1 1 160996.86 164697.75 3932.47 o -13 1 1 36436.22 36454.58 891.56 o -11 1 1 42064.37 42587.73 1032.99 o -9 1 1 55441.66 57094.14 1484.47 o -7 1 1 83305.03 95106.45 2772.29 o -5 1 1 164432.36 176471.50 5771.50 o -3 1 1 199938.84 232616.27 7614.05 o -1 1 1 372455.38 415283.25 11698.28 o 1 1 1 71367.30 79371.45 2237.91 o 3 1 1 284739.41 320841.50 8470.82 o 5 1 1 52586.34 58172.98 1743.65 o 7 1 1 656865.50 721928.63 19030.97 o 9 1 1 6824.38 7046.50 347.52 o 11 1 1 168233.78 175526.03 5473.76 o 13 1 1 16006.58 15510.28 583.86 o 15 1 1 92260.10 92289.80 2211.41 o 17 1 1 77106.34 80411.11 2514.97 o 19 1 1 63807.82 61698.39 1578.11 o 21 1 1 38769.79 40020.70 1102.83 o 23 1 1 44136.70 43289.90 1297.19 o 25 1 1 63802.69 64694.27 2547.03 o 27 1 1 2304.00 2432.13 324.62 o 29 1 1 26005.11 27289.05 1356.84 o 31 1 1 3533.59 3693.91 324.76 o 33 1 1 24970.18 27581.53 1386.70 o 35 1 1 194.80 37.91 162.73 o 37 1 1 14090.77 15697.79 879.52 o 39 1 1 1538.77 1172.57 247.11 o -40 2 1 2306.14 2152.17 291.58 o -38 2 1 5476.54 5605.95 516.28 o -36 2 1 2955.30 2754.78 348.88 o -34 2 1 8562.05 9226.28 581.02 o -32 2 1 362.03 390.69 168.59 o -30 2 1 11429.53 12505.95 704.36 o -28 2 1 569.19 552.62 122.92 o -26 2 1 28623.97 29111.26 930.78 o -24 2 1 12120.98 12284.58 462.13 o -22 2 1 16892.43 15301.28 649.23 o -20 2 1 39628.34 38466.71 1397.40 o -18 2 1 7042.68 6202.15 215.71 o -16 2 1 46921.80 46361.11 1130.88 o -14 2 1 63111.24 67766.10 1637.98 o -12 2 1 144674.00 155961.30 4127.83 o -10 2 1 677.73 714.68 47.26 o -8 2 1 6055.73 5707.34 191.65 o -6 2 1 66584.11 73952.34 2157.42 o -4 2 1 48674.34 53983.31 1399.83 o -2 2 1 29996.77 30858.04 1022.07 o 0 2 1 83618.47 89983.15 2539.05 o 2 2 1 30413.54 34000.25 884.22 o 4 2 1 94122.42 104730.66 2502.26 o 6 2 1 293081.34 328682.22 7817.02 o 8 2 1 94764.15 103360.93 2464.48 o 10 2 1 188584.55 208871.28 5573.35 o 12 2 1 7473.42 7364.18 215.22 o 14 2 1 146843.86 151819.09 3635.32 o 16 2 1 725.86 619.37 58.09 o 18 2 1 84525.12 79730.30 2803.03 o 20 2 1 3805.31 3918.54 164.73 o 22 2 1 32492.96 32403.77 909.61 o 24 2 1 37.47 -14.14 67.44 o 26 2 1 36668.57 38606.90 1333.84 o 28 2 1 9017.74 9206.81 426.59 o 30 2 1 13836.49 14010.48 774.91 o 32 2 1 3672.08 3255.44 402.33 o 34 2 1 3317.51 3633.46 338.91 o 36 2 1 4661.73 5551.33 766.49 o 38 2 1 1620.89 2223.72 292.37 o 40 2 1 4347.93 4588.96 404.93 o -39 3 1 10.57 -114.92 171.60 o -37 3 1 475.56 433.79 202.55 o -35 3 1 811.43 588.28 203.06 o -33 3 1 662.33 557.43 192.26 o -31 3 1 3430.61 3706.08 326.57 o -29 3 1 2233.79 2361.25 194.81 o -27 3 1 6365.01 5998.97 268.75 o -25 3 1 1523.00 1305.16 123.58 o -23 3 1 9796.40 9267.88 352.13 o -21 3 1 538.27 625.53 77.16 o -19 3 1 8353.73 8073.44 270.81 o -17 3 1 783.66 802.92 59.50 o -15 3 1 3695.73 3199.28 163.20 o -13 3 1 487.35 312.76 48.14 o -11 3 1 65320.17 71161.17 2150.64 o -9 3 1 13408.65 13790.14 426.44 o -7 3 1 71097.59 77762.63 1998.64 o -5 3 1 324.12 349.92 31.35 o -3 3 1 7486.03 7389.09 231.49 o -1 3 1 45465.74 48882.52 1393.10 o 1 3 1 787.73 949.31 53.14 o 3 3 1 6800.96 6931.69 236.21 o 5 3 1 2210.85 2039.95 80.37 o 7 3 1 15986.35 16294.00 407.42 o 9 3 1 50480.74 56384.07 1352.89 o 11 3 1 82502.29 92022.74 2700.59 o 13 3 1 15338.02 17037.54 699.51 o 15 3 1 64391.14 69470.09 1679.08 o 17 3 1 124.69 196.62 42.89 o 19 3 1 5433.32 4946.57 191.15 o 21 3 1 11232.98 10378.48 517.91 o 23 3 1 442.05 348.05 81.73 o 25 3 1 6299.22 5840.76 233.67 o 27 3 1 570.79 582.93 110.17 o 29 3 1 6335.83 6604.20 349.84 o 31 3 1 3.52 -119.21 142.31 o 33 3 1 5418.11 6024.33 582.06 o 35 3 1 26.62 134.14 170.15 o 37 3 1 3052.39 2482.71 308.99 o 39 3 1 178.08 -115.12 184.87 o -38 4 1 7827.53 9132.26 607.05 o -36 4 1 428.21 342.58 194.18 o -34 4 1 24488.54 26583.17 1351.85 o -32 4 1 137.48 164.98 166.93 o -30 4 1 34203.26 38932.38 1449.78 o -28 4 1 569.75 712.58 117.37 o -26 4 1 45184.69 47898.82 1940.12 o -24 4 1 12084.71 12235.04 488.65 o -22 4 1 39355.20 41855.39 1315.14 o -20 4 1 32662.42 32246.51 907.75 o -18 4 1 26673.22 23926.28 777.74 o -16 4 1 40530.41 37874.77 1251.83 o -14 4 1 2321.76 2096.22 172.27 o -12 4 1 142620.08 146992.72 3904.40 o -10 4 1 2570.12 2261.24 89.42 o -8 4 1 295322.53 327587.00 8434.79 o -6 4 1 399.36 372.46 36.90 o -4 4 1 156799.38 162021.34 5312.81 o -2 4 1 5020.64 4740.89 167.16 o 0 4 1 155566.89 161167.72 4552.24 o 2 4 1 51930.84 56539.68 1874.35 o 4 4 1 129251.48 134416.77 3476.69 o 6 4 1 139325.00 147784.91 3817.85 o 8 4 1 53369.46 57340.10 1497.96 o 10 4 1 185439.52 201155.03 4773.54 o 12 4 1 33954.51 35319.00 864.77 o 14 4 1 160161.52 172415.75 4542.19 o 16 4 1 3906.40 4182.85 167.34 o 18 4 1 94127.97 97105.44 2605.89 o 20 4 1 3344.12 3077.05 208.32 o 22 4 1 62447.20 61720.54 1869.63 o 24 4 1 686.71 532.88 93.14 o 26 4 1 38559.48 40515.73 1365.40 o 28 4 1 3924.21 4016.87 221.60 o 30 4 1 21744.29 22890.31 922.45 o 32 4 1 9268.21 10384.65 638.22 o 34 4 1 9963.88 11436.23 691.90 o 36 4 1 9345.85 9284.54 607.61 o 38 4 1 3194.29 3188.52 343.67 o -37 5 1 611.05 944.45 343.01 o -35 5 1 764.00 597.23 257.84 o -33 5 1 1263.09 1267.15 237.58 o -31 5 1 6022.16 6340.60 358.07 o -29 5 1 2023.15 2096.64 203.74 o -27 5 1 7422.95 7696.31 614.46 o -25 5 1 50.35 -85.33 85.33 o -23 5 1 4209.72 4542.70 315.71 o -21 5 1 738.14 690.31 107.50 o -19 5 1 8003.18 7517.70 284.07 o -17 5 1 935.70 977.19 109.14 o -15 5 1 5112.20 4376.34 174.17 o -13 5 1 13178.17 13932.10 413.70 o -11 5 1 9802.23 9290.16 257.68 o -9 5 1 14609.12 15349.62 395.75 o -7 5 1 10399.64 9920.67 264.58 o -5 5 1 21331.20 22283.04 662.39 o -3 5 1 2761.48 2601.63 117.93 o -1 5 1 11679.67 9813.00 312.68 o 1 5 1 7383.59 7225.79 242.00 o 3 5 1 10354.98 9070.03 291.92 o 5 5 1 10514.21 11898.15 338.02 o 7 5 1 43375.81 44700.00 1180.21 o 9 5 1 5953.14 5833.64 240.61 o 11 5 1 35809.82 36754.73 900.25 o 13 5 1 1499.96 1405.40 81.69 o 15 5 1 10656.13 11421.49 351.92 o 17 5 1 89.96 178.18 64.82 o 19 5 1 6884.36 6604.67 242.49 o 21 5 1 728.40 897.01 130.37 o 23 5 1 211.49 141.60 83.86 o 25 5 1 1846.92 1405.26 143.20 o 27 5 1 883.26 779.34 136.15 o 29 5 1 3443.97 3284.79 207.37 o 31 5 1 78.79 -26.71 138.37 o 33 5 1 2285.09 2156.06 289.46 o 35 5 1 454.12 328.74 203.96 o -34 6 1 6016.33 6597.06 688.37 o -32 6 1 138.97 206.89 180.10 o -30 6 1 8215.05 8135.06 508.41 o -28 6 1 1502.00 1655.74 264.84 o -26 6 1 19421.00 18389.84 1130.48 o -24 6 1 12560.02 12767.42 543.68 o -22 6 1 11596.10 10990.52 482.14 o -20 6 1 14547.45 13867.01 718.22 o -18 6 1 19553.50 18668.73 612.75 o -16 6 1 26280.46 25122.00 1154.14 o -14 6 1 13863.39 13373.17 451.50 o -12 6 1 27170.63 25601.41 702.44 o -10 6 1 10824.50 10378.37 312.54 o -8 6 1 45336.48 43984.73 1162.71 o -6 6 1 1.55 55.55 45.75 o -4 6 1 63080.84 60669.31 1594.42 o -2 6 1 13607.29 13467.13 423.29 o 0 6 1 77875.09 80470.95 2299.98 o 2 6 1 15303.37 14458.48 450.42 o 4 6 1 73985.48 75632.63 2162.51 o 6 6 1 12116.29 10981.75 369.33 o 8 6 1 19687.49 19597.75 542.14 o 10 6 1 15398.10 14770.12 423.40 o 12 6 1 6917.14 6924.65 241.74 o 14 6 1 39651.84 38418.65 1276.97 o 16 6 1 82.75 79.81 74.28 o 18 6 1 16535.04 16078.09 875.57 o 20 6 1 558.55 449.15 112.41 o 22 6 1 20622.41 19285.15 644.22 o 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