# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 4-6-8 in P4(2)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 270.44 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8400 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -z-1/2' _cell_length_a 10.3940 _cell_length_b 10.3940 _cell_length_c 8.9094 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 0 17380.54 17568.06 316.69 o 0 2 0 2995.62 3310.55 74.57 o 2 2 0 4.06 171.96 16.37 o -1 3 0 73136.60 71799.66 1051.02 o 1 3 0 19478.67 20372.94 372.59 o 3 3 0 5868.86 4774.07 255.22 o -2 4 0 9569.48 9271.50 249.78 o 0 4 0 42509.34 36254.05 540.31 o 2 4 0 8105.52 8310.67 218.45 o 4 4 0 58184.05 59653.50 1080.07 o -3 5 0 862.13 890.87 44.82 o -1 5 0 2187.10 2062.69 55.51 o 1 5 0 53.02 157.27 23.41 o 3 5 0 14505.60 15914.60 411.40 o 5 5 0 398.59 529.77 99.43 o -4 6 0 12258.96 11388.68 232.69 o -2 6 0 4518.12 4867.33 117.78 o 0 6 0 7451.48 7993.78 316.73 o 2 6 0 279.12 258.65 36.78 o 4 6 0 1875.61 2010.27 133.38 o 6 6 0 708.63 623.75 110.87 o -5 7 0 7012.92 6813.63 250.63 o -3 7 0 7416.96 7010.98 161.41 o -1 7 0 21217.51 21498.43 343.37 o 1 7 0 769.58 1151.19 101.77 o 3 7 0 22268.03 20465.63 464.39 o 5 7 0 6.22 152.89 85.92 o 7 7 0 6086.94 5590.89 238.62 o -6 8 0 157.74 249.50 103.18 o -4 8 0 9785.54 8596.53 282.71 o -2 8 0 154.95 234.06 50.15 o 0 8 0 18250.08 17262.19 366.70 o 2 8 0 12324.38 12363.35 572.45 o 4 8 0 9755.59 10364.79 583.98 o 6 8 0 4228.50 4547.30 228.49 o 8 8 0 4029.62 3634.09 217.80 o -7 9 0 181.90 264.13 124.19 o -5 9 0 37.82 -66.41 66.41 o -1 9 0 14.88 60.26 60.40 o 1 9 0 6.11 32.82 62.15 o 3 9 0 766.01 922.06 93.00 o 5 9 0 7.70 -159.08 159.08 o 7 9 0 1783.10 1647.27 162.27 o -6 10 0 174.77 318.16 122.12 o -2 10 0 502.60 576.48 106.74 o 0 10 0 4111.62 4161.86 569.63 o 2 10 0 2423.44 2241.22 189.19 o 4 10 0 574.24 573.63 100.44 o 6 10 0 584.68 113.10 129.44 o -1 11 0 5251.63 5539.61 197.41 o 1 11 0 4.75 138.44 90.70 o 3 11 0 7434.43 8053.01 281.58 o 5 11 0 44.71 149.14 100.69 o 0 12 0 2184.11 2243.07 149.70 o 2 12 0 934.07 988.08 131.28 o 0 1 1 35.08 49.58 5.81 o 1 1 1 5758.61 6280.37 86.38 o -1 2 1 828.73 667.42 19.99 o 0 2 1 437.65 403.83 13.15 o 1 2 1 1098.21 909.51 21.44 o 2 2 1 43674.49 44369.00 565.44 o -2 3 1 3815.85 3930.93 125.78 o -1 3 1 1111.28 1271.65 25.16 o 0 3 1 116.80 148.64 17.71 o 1 3 1 2882.20 3251.14 109.71 o 2 3 1 3887.25 3871.81 147.14 o 3 3 1 47.53 84.58 20.01 o -3 4 1 495.17 541.23 27.32 o -2 4 1 3024.92 3388.90 58.90 o -1 4 1 8.09 35.58 13.61 o 0 4 1 1037.39 1153.97 26.04 o 1 4 1 23.20 38.86 11.57 o 2 4 1 31.83 113.21 26.55 o 3 4 1 352.87 430.73 39.09 o 4 4 1 88.71 116.65 31.82 o -4 5 1 3.86 -25.30 25.30 o -3 5 1 9264.29 8807.02 131.15 o -2 5 1 3610.41 3662.46 74.45 o -1 5 1 1010.14 955.02 30.47 o 0 5 1 5.68 2.28 24.90 o 1 5 1 6390.04 6356.26 99.67 o 2 5 1 4105.05 4352.55 73.04 o 3 5 1 13.28 36.03 34.75 o 4 5 1 163.64 154.79 32.33 o 5 5 1 1758.18 1579.57 61.48 o -5 6 1 916.31 927.84 98.30 o -4 6 1 11.37 22.27 52.45 o -3 6 1 4378.83 4070.64 76.06 o -2 6 1 10738.19 10375.23 153.20 o -1 6 1 4614.73 4900.45 106.38 o 0 6 1 3094.17 2999.01 51.07 o 1 6 1 7988.01 7916.02 112.73 o 2 6 1 6628.56 6830.70 114.46 o 3 6 1 2046.49 1970.09 85.67 o 5 6 1 3405.32 3197.74 160.58 o 6 6 1 4803.42 4829.66 147.97 o -6 7 1 478.72 439.78 72.66 o -5 7 1 24.98 93.98 52.63 o -4 7 1 8.73 4.97 94.60 o -3 7 1 159.51 80.78 33.39 o -2 7 1 5236.64 5237.64 92.81 o -1 7 1 182.77 238.46 49.55 o 0 7 1 216.38 177.25 29.28 o 1 7 1 875.53 911.39 56.95 o 2 7 1 6709.18 6887.26 155.48 o 3 7 1 51.58 46.67 42.48 o 4 7 1 1331.32 1469.80 124.19 o 5 7 1 435.69 462.52 84.32 o 6 7 1 2010.30 1765.43 94.53 o 7 7 1 277.09 385.96 80.13 o -7 8 1 1373.56 1359.72 114.20 o -6 8 1 852.37 826.20 81.78 o -5 8 1 151.22 172.31 146.42 o -4 8 1 772.15 560.59 100.74 o -3 8 1 117.21 79.01 31.80 o -2 8 1 998.23 974.38 44.78 o -1 8 1 374.18 342.17 45.72 o 0 8 1 126.36 108.12 49.74 o 1 8 1 854.83 1008.31 57.26 o 2 8 1 247.60 184.64 78.24 o 3 8 1 27.55 7.65 75.31 o 4 8 1 15.01 70.46 45.65 o 5 8 1 1425.50 1414.12 130.57 o 6 8 1 102.06 67.85 251.38 o 7 8 1 433.95 183.45 78.49 o 8 8 1 40.55 -11.51 104.58 o -8 9 1 378.51 473.90 102.49 o -7 9 1 1071.60 1190.48 110.31 o -6 9 1 2189.33 2251.18 221.08 o -5 9 1 713.96 774.17 82.82 o -4 9 1 1915.46 1648.54 91.22 o -3 9 1 1484.92 1257.70 92.39 o -2 9 1 1362.45 1234.61 78.21 o -1 9 1 5.13 30.62 53.41 o 0 9 1 386.96 473.99 91.05 o 1 9 1 1729.16 1858.65 76.27 o 2 9 1 554.72 578.71 59.45 o 3 9 1 26.38 -59.93 59.93 o 4 9 1 120.79 59.10 61.95 o 5 9 1 1709.51 1624.06 80.65 o 6 9 1 755.85 822.20 113.72 o 7 9 1 3.95 124.83 146.79 o 8 9 1 15.49 140.03 163.40 o -7 10 1 1494.08 1337.53 231.96 o -6 10 1 1110.26 1012.64 166.96 o -5 10 1 367.36 28.70 119.69 o -2 10 1 2358.83 2229.65 109.30 o -1 10 1 37.23 110.00 77.91 o 0 10 1 648.31 578.84 59.67 o 1 10 1 2806.13 3092.50 143.18 o 2 10 1 1452.83 1420.02 99.13 o 3 10 1 209.34 85.59 77.14 o 4 10 1 613.95 571.37 75.77 o 5 10 1 2073.22 2035.00 113.45 o 6 10 1 653.22 470.44 75.43 o 7 10 1 149.68 361.32 158.59 o -2 11 1 1107.46 1111.12 148.58 o -1 11 1 35.72 16.48 55.19 o 0 11 1 1079.74 1042.54 77.27 o 1 11 1 28.32 112.14 78.93 o 2 11 1 755.12 1091.25 98.83 o 3 11 1 14.44 -52.52 52.52 o 4 11 1 1103.38 1123.58 90.26 o 5 11 1 41.89 87.40 121.00 o -1 12 1 46.84 75.41 113.49 o 0 12 1 103.98 37.14 70.02 o 1 12 1 27.13 -58.56 58.56 o 2 12 1 206.68 248.21 123.15 o 0 0 2 32007.88 35059.96 900.64 o 0 1 2 8227.16 7943.70 139.00 o 1 1 2 18173.70 17421.36 231.25 o -1 2 2 6.32 30.59 14.87 o 0 2 2 6165.99 6591.47 78.38 o 1 2 2 38.33 25.18 14.12 o 2 2 2 0.30 -6.39 21.50 o -2 3 2 434.73 366.91 23.79 o -1 3 2 7355.34 7627.89 101.31 o 0 3 2 6528.81 6383.25 79.29 o 1 3 2 7381.70 7503.95 128.22 o 2 3 2 77.47 119.88 20.69 o 3 3 2 4943.39 4763.91 154.51 o -3 4 2 3242.31 3039.83 120.40 o -2 4 2 2841.64 2929.98 58.72 o -1 4 2 10722.48 10725.28 126.11 o 0 4 2 1179.89 887.84 30.86 o 1 4 2 3893.68 3763.89 61.52 o 2 4 2 1773.51 1924.59 45.59 o 3 4 2 7717.71 6924.23 118.40 o 4 4 2 9090.48 8592.16 129.32 o -4 5 2 3374.54 3424.60 68.97 o -3 5 2 450.85 515.11 34.65 o -2 5 2 685.42 602.64 31.08 o -1 5 2 210.55 213.81 24.97 o 0 5 2 5448.20 5637.80 77.54 o 1 5 2 67.71 46.25 18.75 o 2 5 2 846.60 893.06 42.35 o 3 5 2 4124.69 3972.44 89.89 o 4 5 2 5726.32 5780.79 437.94 o 5 5 2 1814.66 1696.04 65.78 o -5 6 2 304.12 385.77 131.79 o -4 6 2 4907.69 4751.21 110.38 o -3 6 2 9.13 31.12 28.52 o -2 6 2 79.56 62.04 30.01 o -1 6 2 32.93 19.75 25.96 o 0 6 2 2227.89 2131.87 45.28 o 1 6 2 330.57 302.31 25.13 o 2 6 2 0.22 -43.05 43.05 o 3 6 2 115.54 140.65 34.19 o 4 6 2 492.94 418.97 98.30 o 5 6 2 18.02 23.72 91.64 o 6 6 2 1910.87 2116.63 145.95 o -6 7 2 586.92 483.41 153.64 o -5 7 2 2249.79 2369.72 199.88 o -4 7 2 3094.05 2773.60 198.89 o -3 7 2 6405.36 6565.31 103.54 o -2 7 2 327.71 336.49 35.19 o -1 7 2 7818.31 8113.54 113.61 o 0 7 2 4779.99 4897.45 92.29 o 1 7 2 2360.43 2346.76 63.56 o 2 7 2 56.26 -24.81 59.04 o 3 7 2 9770.64 9926.03 193.16 o 4 7 2 3663.73 3575.13 106.07 o 5 7 2 27.85 118.36 190.97 o 6 7 2 40.07 149.85 70.26 o 7 7 2 1915.02 1703.97 109.32 o -7 8 2 555.00 483.80 249.22 o -6 8 2 305.39 247.35 79.92 o -5 8 2 3286.54 3210.85 126.55 o -4 8 2 408.99 322.55 67.15 o -3 8 2 715.07 557.75 53.85 o -2 8 2 145.58 193.32 42.82 o -1 8 2 4508.26 4769.33 99.71 o 0 8 2 3827.48 4001.87 93.79 o 1 8 2 1557.30 1571.15 96.04 o 2 8 2 2736.30 2692.74 82.67 o 3 8 2 6279.28 6018.04 233.33 o 4 8 2 1403.51 1424.66 70.95 o 5 8 2 868.74 836.58 76.96 o 6 8 2 907.54 956.80 103.88 o 7 8 2 3835.32 3849.64 165.84 o 8 8 2 248.11 91.92 72.16 o -8 9 2 145.25 107.88 113.31 o -7 9 2 368.86 485.60 95.00 o -6 9 2 17.88 -10.88 69.95 o -5 9 2 4.43 -11.08 66.10 o -4 9 2 520.29 871.57 139.76 o -3 9 2 106.88 71.93 64.69 o -2 9 2 126.30 173.90 71.14 o -1 9 2 4.56 -43.95 43.95 o 0 9 2 1485.77 1463.84 80.37 o 1 9 2 27.40 34.70 46.03 o 2 9 2 499.08 580.63 58.93 o 3 9 2 674.27 579.22 63.71 o 4 9 2 2596.04 2499.87 183.37 o 5 9 2 266.47 178.00 62.49 o 6 9 2 1439.08 1431.27 161.70 o 7 9 2 787.08 1007.20 171.27 o 8 9 2 1324.82 1450.30 186.28 o -6 10 2 49.39 169.96 140.88 o -5 10 2 488.82 556.22 144.45 o -3 10 2 44.07 -63.97 63.97 o -2 10 2 8.37 233.18 103.74 o -1 10 2 467.72 429.33 67.31 o 0 10 2 2386.41 2295.57 102.57 o 1 10 2 6.37 -41.28 41.28 o 2 10 2 1790.58 1743.68 107.76 o 3 10 2 15.00 106.54 59.91 o 4 10 2 132.41 44.37 60.03 o 5 10 2 65.48 31.56 169.27 o 6 10 2 90.20 103.16 157.26 o -2 11 2 765.18 704.98 140.32 o -1 11 2 2979.65 3022.29 118.85 o 0 11 2 2089.32 2206.31 109.61 o 1 11 2 113.20 22.73 62.96 o 2 11 2 940.88 1099.15 89.32 o 3 11 2 3141.83 3171.97 116.67 o 4 11 2 899.58 989.10 94.79 o 5 11 2 85.11 -45.08 74.98 o -1 12 2 3204.25 3605.57 230.55 o 0 12 2 30.87 12.21 152.63 o 1 12 2 13.36 87.86 63.86 o 0 1 3 39.94 54.96 16.68 o 1 1 3 22591.56 20709.59 646.16 o -1 2 3 3598.08 3508.48 65.95 o 0 2 3 2022.21 2500.49 51.77 o 1 2 3 709.24 680.16 27.61 o 2 2 3 28823.91 26956.97 320.05 o -2 3 3 613.04 611.80 44.01 o -1 3 3 13879.50 14007.98 175.75 o 0 3 3 463.95 550.14 24.34 o 1 3 3 5030.35 4793.27 61.70 o 2 3 3 506.22 467.94 30.37 o 3 3 3 6878.19 7959.86 123.97 o -3 4 3 118.57 108.08 51.12 o -2 4 3 5710.63 6290.21 109.26 o -1 4 3 309.23 368.18 26.19 o 0 4 3 697.55 798.47 28.61 o 1 4 3 208.88 184.36 23.21 o 2 4 3 379.15 524.39 30.49 o 3 4 3 6.34 35.76 38.56 o 4 4 3 752.27 572.01 45.70 o -4 5 3 14.22 43.65 91.59 o -3 5 3 21066.03 21132.52 292.29 o -2 5 3 2548.76 2345.37 60.27 o -1 5 3 16435.84 16395.29 208.75 o 0 5 3 13.59 -2.38 41.15 o 1 5 3 21468.59 22254.77 249.51 o 2 5 3 1046.68 1074.19 50.18 o 3 5 3 788.60 1065.09 55.85 o 4 5 3 520.82 433.35 53.33 o 5 5 3 17331.04 17065.00 289.62 o -5 6 3 353.72 341.56 51.81 o -4 6 3 421.81 501.25 54.37 o -3 6 3 738.83 696.82 42.84 o -2 6 3 24072.24 25398.12 349.09 o -1 6 3 331.59 280.45 27.96 o 0 6 3 1088.30 1210.07 52.43 o 1 6 3 389.06 380.13 52.08 o 2 6 3 15720.90 17309.50 303.59 o 3 6 3 218.21 277.40 37.67 o 4 6 3 6320.72 5910.38 148.08 o 5 6 3 1482.03 1339.98 83.36 o 6 6 3 6759.85 6276.73 183.06 o -6 7 3 20.88 26.30 62.08 o -5 7 3 37.60 -38.65 49.36 o -4 7 3 132.19 64.84 126.96 o -3 7 3 1088.67 974.44 66.37 o -2 7 3 154.27 205.82 39.86 o -1 7 3 548.73 543.95 61.04 o 0 7 3 5.90 23.37 30.39 o 1 7 3 5694.98 5576.19 132.05 o 2 7 3 23.97 35.57 30.58 o 3 7 3 800.25 821.54 58.32 o 4 7 3 35.81 -27.38 37.34 o 5 7 3 5631.29 6136.56 185.44 o 6 7 3 285.50 335.17 80.43 o 7 7 3 43.64 172.76 85.30 o -7 8 3 19.08 -28.50 151.95 o -6 8 3 5513.22 5167.93 177.93 o -5 8 3 929.44 797.44 84.37 o -4 8 3 67.41 -99.55 99.55 o -3 8 3 419.27 386.01 73.33 o -2 8 3 5637.06 6056.22 218.11 o -1 8 3 977.66 840.70 53.24 o 0 8 3 205.64 403.42 60.34 o 1 8 3 977.26 1010.10 60.21 o 2 8 3 1075.79 1132.76 65.73 o 3 8 3 17.60 30.49 76.95 o 4 8 3 978.78 954.33 62.88 o 5 8 3 386.03 291.18 63.04 o 6 8 3 103.23 123.63 83.56 o 7 8 3 210.47 317.85 124.56 o 8 8 3 4.53 -162.08 162.08 o -7 9 3 4099.06 4399.24 307.09 o -6 9 3 279.15 82.97 103.08 o -5 9 3 2335.55 2507.20 193.04 o -4 9 3 54.38 63.59 106.55 o -3 9 3 11525.46 12029.63 523.95 o -2 9 3 1476.69 1557.12 81.00 o -1 9 3 3012.97 2898.25 99.99 o 0 9 3 145.49 196.49 48.35 o 1 9 3 12312.99 13906.28 229.96 o 2 9 3 1179.58 1319.00 76.27 o 3 9 3 192.74 342.81 59.38 o 4 9 3 1047.43 1075.57 78.49 o 5 9 3 7429.57 7991.29 222.29 o 6 9 3 25.51 130.62 64.84 o 7 9 3 161.50 -8.36 91.57 o -6 10 3 1181.92 1133.82 184.97 o -5 10 3 1.99 236.37 168.46 o -4 10 3 441.76 525.64 131.13 o -2 10 3 2502.83 2153.96 153.08 o -1 10 3 135.61 -63.24 90.87 o 0 10 3 1884.22 1945.01 89.85 o 1 10 3 596.57 517.67 63.79 o 2 10 3 4090.63 4451.24 126.45 o 3 10 3 0.11 67.69 123.58 o 4 10 3 2696.11 2920.30 110.44 o 5 10 3 415.43 371.18 83.44 o 6 10 3 1418.11 1409.06 94.70 o -2 11 3 200.33 213.11 108.05 o -1 11 3 18.73 -68.71 68.71 o 0 11 3 64.29 -62.46 62.46 o 1 11 3 326.98 377.04 72.53 o 2 11 3 7.82 44.45 65.66 o 3 11 3 57.21 238.83 75.60 o 4 11 3 3.91 68.15 74.49 o 0 0 4 241.36 229.99 64.72 o 0 1 4 5715.32 5812.11 83.79 o 1 1 4 1846.13 1639.93 35.62 o -1 2 4 333.60 339.18 45.08 o 0 2 4 1470.74 1489.98 65.69 o 1 2 4 216.90 175.48 21.38 o 2 2 4 281.08 225.48 31.28 o -2 3 4 2120.98 2398.20 62.39 o -1 3 4 2719.11 2741.40 87.46 o 0 3 4 2948.18 2924.90 64.83 o 1 3 4 1602.43 1394.61 36.66 o 2 3 4 147.04 120.35 36.26 o 3 3 4 3640.35 3456.03 82.37 o -3 4 4 392.78 391.35 38.48 o -2 4 4 150.53 257.05 35.67 o -1 4 4 8074.81 9013.33 133.28 o 0 4 4 7227.09 7394.71 98.61 o 1 4 4 93.71 147.90 26.17 o 2 4 4 1138.98 1240.20 36.38 o 3 4 4 3836.70 4225.72 217.58 o 4 4 4 824.20 893.51 56.78 o -4 5 4 1608.25 1561.47 72.78 o -3 5 4 687.56 564.47 42.32 o -2 5 4 297.28 354.34 55.62 o -1 5 4 3139.89 3306.81 114.18 o 0 5 4 3055.58 3190.78 61.63 o 1 5 4 1193.91 1180.92 37.78 o 2 5 4 2390.84 2380.55 52.52 o 3 5 4 2362.69 2458.68 89.00 o 4 5 4 1539.96 1416.38 71.41 o 5 5 4 747.25 833.84 68.43 o -5 6 4 249.86 235.99 56.66 o -4 6 4 31.84 117.90 48.43 o -3 6 4 1327.15 1344.29 83.99 o -2 6 4 536.51 569.29 59.78 o -1 6 4 145.66 167.17 37.19 o 0 6 4 346.86 311.33 44.04 o 1 6 4 49.27 64.07 32.11 o 2 6 4 98.28 169.23 36.23 o 3 6 4 563.32 591.79 44.15 o 4 6 4 224.59 234.49 89.49 o 5 6 4 641.26 479.47 61.21 o 6 6 4 416.56 495.25 155.23 o -6 7 4 605.92 525.83 145.20 o -5 7 4 2325.41 2168.69 183.70 o -4 7 4 219.56 231.61 60.19 o -3 7 4 391.12 423.35 58.61 o -2 7 4 641.13 638.69 60.47 o -1 7 4 1892.02 2090.48 73.69 o 0 7 4 248.45 275.15 48.44 o 1 7 4 1174.95 1314.28 56.67 o 2 7 4 13.30 78.78 41.03 o 3 7 4 1468.76 1389.40 77.41 o 4 7 4 1300.07 1211.03 104.38 o 5 7 4 614.43 692.90 134.13 o 6 7 4 309.22 224.49 80.78 o 7 7 4 765.37 619.72 103.08 o -7 8 4 712.16 709.78 117.66 o -6 8 4 9.43 -84.47 117.25 o -5 8 4 1335.37 1499.58 113.54 o -4 8 4 1631.82 1413.46 113.20 o -3 8 4 135.90 187.85 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