# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 6frm9_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 334.35 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7496 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.1993 _cell_length_b 7.0922 _cell_length_c 12.6033 _cell_angle_alpha 90.000 _cell_angle_beta 100.674 _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 0 125.15 167.30 8.41 o 4 0 0 5378.54 5665.05 93.48 o 6 0 0 2708.25 2845.41 75.99 o 8 0 0 33076.20 32182.05 775.75 o 1 1 0 42367.09 37061.31 350.80 o 2 1 0 38.81 58.26 4.76 o 3 1 0 7618.58 7946.53 82.59 o 4 1 0 1898.78 1990.13 27.84 o 5 1 0 1552.93 1654.24 30.25 o 6 1 0 2497.52 2562.51 50.32 o 7 1 0 17821.26 17704.20 258.36 o 8 1 0 356.93 358.69 39.82 o 9 1 0 5693.93 5536.51 143.68 o 0 2 0 5297.21 5461.94 95.33 o 1 2 0 40962.18 38196.60 629.47 o 2 2 0 38810.15 36948.77 406.44 o 3 2 0 162.63 193.85 9.58 o 4 2 0 2013.20 2158.80 32.68 o 5 2 0 66.06 80.28 10.00 o 6 2 0 13488.29 13705.89 163.39 o 7 2 0 4703.39 4783.35 99.11 o 8 2 0 3513.44 3453.69 101.80 o 9 2 0 3193.36 3216.26 114.23 o 1 3 0 25924.42 26210.69 316.68 o 2 3 0 10183.14 10186.60 144.97 o 3 3 0 3039.76 3108.83 46.58 o 4 3 0 73.54 84.56 8.65 o 5 3 0 13887.58 13921.58 156.72 o 6 3 0 4360.74 4335.28 78.67 o 7 3 0 4402.59 4432.86 94.40 o 8 3 0 77.46 90.42 32.35 o 0 4 0 4610.46 4876.55 91.64 o 1 4 0 3215.75 3395.69 56.33 o 2 4 0 16605.54 16504.68 226.74 o 3 4 0 11515.95 11449.57 204.66 o 4 4 0 8017.10 8114.21 125.01 o 5 4 0 5682.70 5762.46 95.63 o 6 4 0 9391.26 9326.09 161.20 o 7 4 0 241.93 262.54 30.34 o 8 4 0 3067.96 3021.56 137.48 o 1 5 0 1617.13 1737.17 39.95 o 2 5 0 4178.39 4310.73 70.90 o 3 5 0 24748.64 24418.68 407.46 o 4 5 0 522.05 534.48 35.75 o 5 5 0 10278.47 10146.94 193.55 o 6 5 0 246.36 287.20 33.40 o 7 5 0 2034.32 1862.38 72.30 o 8 5 0 326.33 279.39 56.31 o 0 6 0 8466.90 8789.96 149.07 o 1 6 0 3087.22 3058.98 60.20 o 2 6 0 820.04 839.50 39.70 o 3 6 0 4.96 10.85 19.67 o 4 6 0 30500.27 29626.65 624.53 o 5 6 0 229.79 239.23 41.26 o 6 6 0 1169.34 1172.62 77.03 o 7 6 0 600.25 585.04 53.68 o 1 7 0 2366.81 2478.52 74.79 o 2 7 0 1322.19 1347.70 52.09 o 3 7 0 10385.06 10106.33 243.32 o 4 7 0 234.79 195.83 47.32 o 5 7 0 7517.13 7377.81 240.23 o 6 7 0 6.63 -38.24 38.41 o 0 8 0 403.65 442.58 51.79 o 1 8 0 165.23 177.16 24.42 o 2 8 0 12211.53 12165.23 324.75 o 3 8 0 2174.29 2290.10 136.28 o 4 8 0 5297.05 5188.33 324.49 o 5 8 0 1773.23 1587.29 131.09 o 1 9 0 2986.91 2910.43 138.07 o 2 9 0 263.18 275.69 101.60 o -9 0 1 3168.90 3342.38 243.67 o -7 0 1 22524.46 22195.84 496.53 o -5 0 1 19275.09 19616.36 306.76 o -3 0 1 1475.96 1462.18 29.42 o -1 0 1 48005.95 37746.00 709.17 o 1 0 1 40753.30 33514.84 695.64 o 3 0 1 31528.69 30172.88 406.92 o 5 0 1 1146.62 1226.91 41.13 o 7 0 1 22953.25 22650.42 666.11 o 9 0 1 2713.69 2416.01 157.64 o -9 1 1 1383.62 1431.33 70.46 o -8 1 1 12629.24 12447.39 227.12 o -7 1 1 1758.30 1838.49 52.40 o -6 1 1 12995.66 13153.81 169.01 o -5 1 1 4353.18 4525.48 57.17 o -4 1 1 14456.70 14824.33 154.76 o -3 1 1 13172.21 13202.76 127.40 o -2 1 1 434.88 607.66 17.00 o -1 1 1 5391.18 5537.15 59.48 o 0 1 1 45061.37 37876.62 396.37 o 1 1 1 129.95 150.18 5.75 o 2 1 1 37813.91 34960.29 379.08 o 3 1 1 1061.28 1224.07 20.19 o 4 1 1 9524.61 9949.89 100.34 o 5 1 1 4650.04 4731.73 63.57 o 6 1 1 751.04 851.64 29.36 o 7 1 1 1682.41 1628.01 53.56 o 8 1 1 10036.10 10111.42 210.95 o 9 1 1 199.10 168.32 42.21 o -9 2 1 3585.26 3408.05 129.18 o -8 2 1 1408.33 1606.19 68.24 o -7 2 1 10489.75 10456.40 176.66 o -6 2 1 703.32 770.79 29.21 o -5 2 1 12156.51 12300.72 135.44 o -4 2 1 8096.98 8165.43 91.41 o -3 2 1 11207.69 11504.82 138.57 o -2 2 1 11398.49 11471.67 120.89 o -1 2 1 2560.41 2843.40 35.98 o 0 2 1 777.94 786.40 13.56 o 1 2 1 60185.51 52953.23 868.32 o 2 2 1 214.74 239.86 8.91 o 3 2 1 11290.29 11544.24 129.01 o 4 2 1 9035.61 8812.91 98.75 o 5 2 1 8974.93 9423.38 108.40 o 6 2 1 6960.22 7196.07 100.36 o 7 2 1 632.10 693.44 40.41 o 8 2 1 309.96 312.63 40.88 o 9 2 1 14665.12 14692.46 318.11 o -9 3 1 1567.79 1632.38 96.78 o -8 3 1 1575.86 1596.50 75.40 o -7 3 1 647.05 715.05 37.19 o -6 3 1 27240.67 26885.35 358.99 o -5 3 1 10990.45 10800.14 125.13 o -4 3 1 50.08 80.64 9.12 o -3 3 1 107.37 137.11 14.13 o -2 3 1 31623.07 30511.04 359.75 o -1 3 1 9275.58 9358.90 118.78 o 0 3 1 9448.78 9960.09 116.47 o 1 3 1 452.75 478.34 10.86 o 2 3 1 30156.75 29592.57 336.05 o 3 3 1 11460.71 11393.35 147.17 o 4 3 1 1008.56 1093.58 36.94 o 5 3 1 149.79 236.14 16.02 o 6 3 1 13518.91 13566.20 218.28 o 7 3 1 2377.93 2373.60 64.76 o 8 3 1 5512.67 5437.46 146.96 o -8 4 1 625.56 726.01 112.06 o -7 4 1 3876.78 3876.77 95.23 o -6 4 1 241.99 295.86 24.34 o -5 4 1 5704.12 5676.19 93.99 o -4 4 1 1055.68 1058.42 36.09 o -3 4 1 18593.18 18202.79 308.09 o -2 4 1 973.47 993.70 26.44 o -1 4 1 13492.68 13614.78 191.92 o 0 4 1 17671.97 17380.04 221.01 o 1 4 1 7408.16 7701.71 100.05 o 2 4 1 5949.00 5974.34 87.84 o 3 4 1 5716.14 6046.84 92.74 o 4 4 1 68.15 102.79 9.84 o 5 4 1 14984.45 14851.51 200.16 o 6 4 1 1236.14 1247.96 40.76 o 7 4 1 5325.57 5227.64 135.76 o 8 4 1 7737.68 7969.98 256.86 o -8 5 1 4426.00 4261.40 214.50 o -7 5 1 1461.15 1460.98 62.96 o -6 5 1 157.34 181.25 29.65 o -5 5 1 4605.37 4738.52 106.41 o -4 5 1 35648.75 33654.56 557.13 o -3 5 1 581.12 648.62 32.66 o -2 5 1 8766.29 9074.97 131.10 o -1 5 1 59.54 74.35 8.00 o 0 5 1 7653.66 7852.80 107.89 o 1 5 1 1797.90 1805.10 41.61 o 2 5 1 451.79 541.65 22.95 o 3 5 1 3897.07 3927.81 103.08 o 4 5 1 25850.99 25425.41 432.23 o 5 5 1 109.47 83.21 21.53 o 6 5 1 5803.72 5859.75 147.09 o 7 5 1 376.54 359.62 37.76 o -7 6 1 1294.22 1183.43 112.90 o -6 6 1 229.65 241.48 54.08 o -5 6 1 4515.03 4501.41 190.99 o -4 6 1 564.89 634.26 51.08 o -3 6 1 11524.81 11231.70 231.17 o -2 6 1 1756.05 1667.68 55.59 o -1 6 1 20959.60 20768.36 309.21 o 0 6 1 205.09 231.05 11.10 o 1 6 1 69.98 67.40 13.35 o 2 6 1 15.22 33.76 16.79 o 3 6 1 11687.89 11635.73 240.44 o 4 6 1 290.15 357.32 42.72 o 5 6 1 5163.00 4912.59 153.63 o 6 6 1 1461.26 1516.83 93.91 o 7 6 1 12659.10 12400.14 307.15 o -6 7 1 1558.70 1407.45 103.00 o -5 7 1 4205.23 4021.69 140.06 o -4 7 1 5481.02 5411.49 184.72 o -3 7 1 3425.82 3374.00 112.20 o -2 7 1 14171.33 14082.87 239.04 o -1 7 1 878.15 984.12 44.71 o 0 7 1 5169.32 5285.93 98.60 o 1 7 1 1105.90 1097.79 47.45 o 2 7 1 953.96 1008.03 40.52 o 3 7 1 2072.06 2138.90 100.29 o 4 7 1 5838.45 5459.87 210.17 o 5 7 1 627.01 668.42 94.85 o 6 7 1 10501.44 10410.07 452.79 o -5 8 1 2533.16 2353.37 158.39 o -4 8 1 334.46 235.84 66.73 o -3 8 1 16111.23 15300.88 496.46 o -2 8 1 224.90 294.88 46.23 o -1 8 1 1620.29 1677.08 61.03 o 0 8 1 1340.49 1431.65 60.36 o 1 8 1 3542.87 3601.63 100.39 o 2 8 1 1688.10 1699.23 107.76 o 3 8 1 1706.37 1604.83 153.88 o 4 8 1 13.50 63.59 54.61 o -2 9 1 11110.10 10522.43 551.57 o -1 9 1 1899.01 2087.39 113.85 o 0 9 1 434.18 496.81 121.39 o 1 9 1 27.19 9.54 37.00 o 2 9 1 5017.75 5421.56 352.56 o -8 0 2 12949.17 12702.33 349.05 o -6 0 2 13430.56 13546.26 246.65 o -4 0 2 31878.03 31383.38 396.89 o -2 0 2 1421.07 1479.25 22.88 o 0 0 2 32364.90 28797.47 720.16 o 2 0 2 51647.57 46049.33 537.20 o 4 0 2 11189.46 11261.67 163.55 o 6 0 2 5535.86 5708.38 154.10 o 8 0 2 1388.28 1246.94 86.56 o -9 1 2 1609.28 1571.12 73.07 o -8 1 2 208.64 210.26 30.57 o -7 1 2 5381.77 5469.85 105.53 o -6 1 2 7722.39 7881.58 110.54 o -5 1 2 41866.45 40206.16 377.95 o -4 1 2 12788.00 12696.42 123.21 o -3 1 2 3906.02 4124.04 43.80 o -2 1 2 1417.03 1510.78 17.97 o -1 1 2 7816.76 8035.18 68.37 o 0 1 2 1129.03 1199.99 13.28 o 1 1 2 10042.60 10088.25 114.32 o 2 1 2 27614.65 26485.87 253.60 o 3 1 2 68465.08 59763.82 568.37 o 4 1 2 21513.06 21435.93 203.07 o 5 1 2 1540.43 1624.21 32.15 o 6 1 2 1170.23 1237.09 37.15 o 7 1 2 2866.46 2824.65 77.63 o 8 1 2 11.47 9.56 26.35 o 9 1 2 4531.01 4451.09 139.57 o -9 2 2 2430.42 2452.97 99.22 o -8 2 2 466.27 486.75 43.32 o -7 2 2 5.92 16.48 17.60 o -6 2 2 18527.70 18826.82 215.96 o -5 2 2 71.90 103.44 10.65 o -4 2 2 18771.00 18466.93 190.89 o -3 2 2 10994.16 10989.83 123.33 o -2 2 2 10784.50 11036.10 121.63 o -1 2 2 6477.50 6721.41 69.09 o 0 2 2 2833.98 3031.71 34.29 o 1 2 2 2996.09 2977.18 37.52 o 2 2 2 32632.04 30725.94 332.17 o 3 2 2 1396.27 1483.97 28.91 o 4 2 2 22014.51 22058.21 234.89 o 5 2 2 332.56 364.65 16.39 o 6 2 2 1105.32 1161.73 33.47 o 7 2 2 101.87 161.00 29.07 o 8 2 2 4653.73 4640.34 124.09 o -9 3 2 1984.47 1846.87 102.96 o -8 3 2 2525.36 2683.68 99.32 o -7 3 2 17132.35 17169.83 255.61 o -6 3 2 15.09 37.21 13.85 o -5 3 2 1052.69 1162.97 27.74 o -4 3 2 2283.19 2294.39 39.56 o -3 3 2 29305.17 28235.39 342.61 o -2 3 2 1516.96 1551.92 27.97 o -1 3 2 1682.76 1933.50 29.41 o 0 3 2 6691.79 6637.77 75.15 o 1 3 2 54199.79 50684.92 561.74 o 2 3 2 137.57 168.81 11.69 o 3 3 2 61.50 84.56 8.19 o 4 3 2 1135.19 1165.72 26.86 o 5 3 2 25046.32 25019.50 269.42 o 6 3 2 776.69 806.43 34.15 o 7 3 2 1623.68 1706.45 54.71 o 8 3 2 1194.92 1304.80 68.75 o -8 4 2 4572.02 4482.36 171.77 o -7 4 2 7246.57 7187.71 138.26 o -6 4 2 7275.34 7213.20 131.41 o -5 4 2 723.78 807.72 29.74 o -4 4 2 3500.56 3507.50 63.07 o -3 4 2 3292.91 3290.27 64.93 o -2 4 2 20462.83 20707.64 263.41 o -1 4 2 387.20 413.53 10.91 o 0 4 2 16706.15 16852.61 207.61 o 1 4 2 13210.60 13417.97 149.03 o 2 4 2 5792.81 6017.81 82.79 o 3 4 2 134.07 130.40 13.46 o 4 4 2 6829.78 6849.19 97.92 o 5 4 2 7482.01 7536.43 169.00 o 6 4 2 7091.81 7227.52 134.54 o 7 4 2 1392.57 1478.80 61.52 o 8 4 2 7378.52 6970.54 233.85 o -8 5 2 1191.10 1179.71 89.44 o -7 5 2 284.72 228.30 40.92 o -6 5 2 43.92 57.27 24.56 o -5 5 2 9252.11 9188.24 178.50 o -4 5 2 18.79 38.74 19.19 o -3 5 2 5689.13 5688.60 116.84 o -2 5 2 4832.67 4930.57 78.31 o -1 5 2 30968.25 30264.39 349.15 o 0 5 2 10294.06 10410.50 134.22 o 1 5 2 490.26 598.48 19.05 o 2 5 2 938.99 1075.32 28.88 o 3 5 2 14323.41 14407.82 251.73 o 4 5 2 9.80 5.54 18.33 o 5 5 2 1958.29 1870.29 78.79 o 6 5 2 1574.56 1672.72 59.99 o 7 5 2 12026.87 11933.35 286.46 o -7 6 2 8.51 18.19 30.68 o -6 6 2 26.40 47.28 36.05 o -5 6 2 261.51 272.10 43.15 o -4 6 2 5150.20 4848.96 199.34 o -3 6 2 22.34 20.54 19.46 o -2 6 2 15177.61 14697.75 251.19 o -1 6 2 560.43 586.05 23.35 o 0 6 2 18694.86 18959.47 217.21 o 1 6 2 140.45 157.35 17.53 o 2 6 2 607.36 680.37 37.65 o 3 6 2 65.91 58.92 26.72 o 4 6 2 1698.03 1714.22 79.65 o 5 6 2 71.44 64.85 38.38 o 6 6 2 15464.76 14914.18 451.45 o -6 7 2 1613.16 1654.75 110.28 o -5 7 2 275.20 316.29 55.80 o -4 7 2 853.52 951.46 74.61 o -3 7 2 5818.05 5709.78 157.79 o -2 7 2 1496.84 1582.95 46.47 o -1 7 2 22796.24 22907.61 458.51 o 0 7 2 3560.05 3680.76 75.05 o 1 7 2 3539.24 3625.83 106.11 o 2 7 2 3158.75 3197.45 84.64 o 3 7 2 216.05 170.57 42.17 o 4 7 2 1720.99 1903.03 105.19 o 5 7 2 6808.82 6693.18 198.31 o 6 7 2 1416.02 1327.75 105.38 o -5 8 2 855.70 755.98 99.71 o -4 8 2 2414.19 2327.36 144.80 o -3 8 2 124.07 93.93 49.70 o -2 8 2 10905.99 11226.45 299.96 o -1 8 2 170.25 158.50 33.73 o 0 8 2 3867.99 3835.01 109.28 o 1 8 2 403.86 474.21 35.05 o 2 8 2 2549.23 2469.48 133.14 o 3 8 2 85.45 110.54 51.89 o 4 8 2 4165.80 3653.11 191.00 o -2 9 2 167.44 420.51 108.38 o -1 9 2 1663.46 1611.38 102.69 o 0 9 2 243.40 206.26 52.64 o 1 9 2 7418.73 7527.02 274.04 o 2 9 2 2454.87 2357.61 222.15 o -9 0 3 9540.89 9322.51 285.43 o -7 0 3 6.84 13.66 20.97 o -5 0 3 43822.02 41057.41 614.30 o -3 0 3 8043.17 8335.22 115.48 o -1 0 3 42754.43 37865.65 478.49 o 1 0 3 253.43 241.45 9.83 o 3 0 3 40281.82 37114.51 500.56 o 5 0 3 11001.64 11267.44 219.09 o 7 0 3 8408.49 8423.25 286.65 o -9 1 3 548.51 568.59 50.13 o -8 1 3 827.86 829.54 49.12 o -7 1 3 630.72 688.17 38.81 o -6 1 3 8721.28 8840.80 126.25 o -5 1 3 1488.84 1562.59 26.24 o -4 1 3 36721.73 34549.69 316.31 o -3 1 3 920.16 963.97 16.68 o -2 1 3 21194.82 20983.89 178.00 o -1 1 3 9824.98 9806.53 79.30 o 0 1 3 37.82 80.29 7.84 o 1 1 3 12823.23 12615.23 138.30 o 2 1 3 26172.50 24802.02 240.02 o 3 1 3 644.26 662.94 15.37 o 4 1 3 24851.31 24611.88 232.59 o 5 1 3 36.35 63.16 12.30 o 6 1 3 9034.28 9075.42 156.49 o 7 1 3 2480.08 2457.41 94.03 o 8 1 3 205.49 238.55 36.18 o -9 2 3 355.70 382.54 50.17 o -8 2 3 1477.02 1585.65 71.46 o -7 2 3 6250.05 6401.84 121.15 o -6 2 3 7910.77 8073.90 105.03 o -5 2 3 10855.60 11034.51 123.90 o -4 2 3 3372.65 3390.10 45.96 o -3 2 3 51712.31 47019.26 478.34 o -2 2 3 18.70 28.04 5.57 o -1 2 3 723.89 781.67 13.43 o 0 2 3 5259.63 5320.68 50.53 o 1 2 3 19852.35 19962.03 186.73 o 2 2 3 12730.18 12242.06 123.25 o 3 2 3 20729.13 20119.29 213.88 o 4 2 3 758.75 720.34 20.58 o 5 2 3 18570.68 18778.34 208.61 o 6 2 3 177.45 191.40 17.81 o 7 2 3 335.24 387.77 37.91 o 8 2 3 557.43 599.09 52.44 o -9 3 3 436.04 406.18 60.35 o -8 3 3 5601.92 5595.56 150.02 o -7 3 3 1318.25 1335.30 48.80 o -6 3 3 7783.85 7672.66 128.59 o -5 3 3 1196.98 1204.10 28.07 o -4 3 3 10569.39 10578.65 142.29 o -3 3 3 2808.04 2800.92 37.53 o -2 3 3 8269.30 8464.48 98.93 o -1 3 3 2258.50 2235.56 29.95 o 0 3 3 30504.93 30261.93 289.05 o 1 3 3 1881.37 1952.10 27.16 o 2 3 3 2270.77 2360.08 40.13 o 3 3 3 4197.80 4206.94 64.30 o 4 3 3 20228.34 19829.33 214.50 o 5 3 3 2695.45 2799.94 48.77 o 6 3 3 2156.70 2277.53 78.98 o 7 3 3 404.28 446.26 32.39 o 8 3 3 11166.64 11280.80 251.69 o -8 4 3 1278.94 1362.15 75.34 o -7 4 3 10693.64 10628.56 197.62 o -6 4 3 455.19 528.03 30.56 o -5 4 3 2285.77 2414.82 54.18 o -4 4 3 3805.36 3745.27 62.83 o -3 4 3 8214.39 8313.27 128.89 o -2 4 3 34126.31 33019.52 372.30 o -1 4 3 18261.76 18536.11 229.46 o 0 4 3 9393.23 9478.61 107.90 o 1 4 3 18527.83 18685.74 205.32 o 2 4 3 1211.26 1255.75 33.05 o 3 4 3 3055.49 3181.11 62.30 o 4 4 3 221.25 244.85 15.38 o 5 4 3 6219.13 6278.79 110.43 o 6 4 3 6900.92 7074.36 133.84 o 7 4 3 7225.82 6803.74 185.95 o 8 4 3 1697.25 1841.84 169.88 o -8 5 3 7235.81 6964.27 278.31 o -7 5 3 332.12 317.87 45.36 o -6 5 3 4426.96 4398.92 119.88 o -5 5 3 921.20 943.05 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