# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' R-48 YJM / Ag2Se' _shelx_refln_list_code 4 _shelx_F_calc_maximum 192.87 _exptl_crystal_F_000 511.95 _reflns_d_resolution_high 0.8111 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 4.3359 _cell_length_b 7.0703 _cell_length_c 7.7744 _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 2 0 0 8737.29 9337.51 423.88 o 4 0 0 3041.48 3213.15 297.12 o 1 1 0 291.93 272.61 15.25 o 2 1 0 1592.83 1725.51 65.20 o 3 1 0 1411.58 1246.49 59.62 o 4 1 0 1897.90 1818.86 128.02 o 5 1 0 138.95 150.93 24.21 o 0 2 0 216.70 200.85 24.47 o 1 2 0 15219.79 14859.49 601.59 o 2 2 0 6872.63 6271.76 225.61 o 3 2 0 2045.76 1988.07 70.40 o 4 2 0 6475.36 6511.30 258.16 o 5 2 0 27.19 26.60 19.65 o 1 3 0 11930.96 12326.13 481.22 o 2 3 0 11201.45 10276.05 460.25 o 3 3 0 3449.81 3576.32 159.11 o 4 3 0 39.64 39.56 12.23 o 5 3 0 869.09 889.57 75.73 o 0 4 0 5081.17 4961.29 227.16 o 1 4 0 1964.29 2018.56 78.52 o 2 4 0 7665.87 7691.58 311.03 o 3 4 0 1780.59 1845.02 90.78 o 4 4 0 176.41 223.88 24.54 o 1 5 0 10105.23 10066.25 420.44 o 2 5 0 1902.92 1827.24 92.00 o 3 5 0 3909.39 3832.38 201.35 o 4 5 0 91.66 116.29 18.30 o 0 6 0 19.40 23.06 12.62 o 1 6 0 149.87 151.00 21.23 o 2 6 0 203.38 196.48 24.38 o 3 6 0 3799.24 3760.46 192.77 o 1 7 0 225.14 162.97 24.52 o 2 7 0 246.79 192.83 28.65 o 3 7 0 316.41 282.32 45.48 o 0 8 0 6570.74 6751.66 496.21 o 1 8 0 2032.94 1945.34 113.59 o 2 8 0 35.86 34.81 17.44 o 1 0 1 305.93 356.39 11.84 o 2 0 1 33958.91 37806.34 1863.35 o 3 0 1 10548.57 11482.71 507.63 o 4 0 1 7.08 16.22 15.84 o 5 0 1 1464.38 1582.11 146.18 o -5 1 1 184.63 445.27 190.80 o -4 1 1 2703.31 2830.52 189.51 o -3 1 1 2320.16 2255.75 69.84 o -2 1 1 9419.60 9216.00 353.37 o -1 1 1 1720.06 1455.09 44.63 o 0 1 1 0.00 7.30 2.92 o 1 1 1 1850.14 1567.09 44.48 o 2 1 1 8974.19 7842.89 494.13 o 3 1 1 2268.62 2266.39 240.85 o 4 1 1 2645.93 2597.70 105.44 o 5 1 1 171.31 230.35 51.97 o -5 2 1 712.88 731.95 63.89 o -4 2 1 555.28 453.76 36.11 o -3 2 1 987.62 919.91 36.44 o -2 2 1 2589.74 2517.09 96.76 o -1 2 1 36747.96 36316.71 2017.36 o 0 2 1 47.40 57.71 6.01 o 1 2 1 37197.63 36876.85 2050.35 o 2 2 1 2466.52 2462.90 89.14 o 3 2 1 923.34 880.80 42.98 o 4 2 1 540.18 523.94 35.42 o 5 2 1 781.63 864.77 110.93 o -4 3 1 300.01 268.43 26.99 o -3 3 1 4627.49 4311.26 183.84 o -2 3 1 6898.10 6356.79 225.70 o -1 3 1 2115.77 2082.04 72.15 o 0 3 1 29776.18 30750.31 1609.41 o 1 3 1 2144.31 2063.29 66.94 o 2 3 1 7042.63 6654.55 221.20 o 3 3 1 4660.07 4385.88 146.85 o 4 3 1 285.10 254.65 30.64 o -4 4 1 1599.45 1621.17 85.03 o -3 4 1 1182.48 1148.68 73.36 o -2 4 1 1063.65 1039.14 45.25 o -1 4 1 705.23 656.15 36.63 o 0 4 1 2604.50 2666.96 89.76 o 1 4 1 751.52 704.46 33.30 o 2 4 1 1164.23 1149.88 53.08 o 3 4 1 1179.08 1271.69 58.31 o 4 4 1 1603.25 1468.73 167.67 o -4 5 1 5.03 -5.27 5.55 o -3 5 1 1132.43 1191.13 70.68 o -2 5 1 3741.96 3723.40 150.31 o -1 5 1 9899.76 10110.13 425.23 o 0 5 1 4874.45 4792.69 179.56 o 1 5 1 9890.85 10242.67 430.81 o 2 5 1 3663.43 3579.02 156.05 o 3 5 1 1115.65 1258.61 64.07 o 4 5 1 6.98 12.11 11.15 o -3 6 1 57.80 63.52 16.19 o -2 6 1 731.02 693.94 47.19 o -1 6 1 4666.26 4657.00 192.26 o 0 6 1 3450.63 3569.83 148.85 o 1 6 1 4548.86 4597.44 191.67 o 2 6 1 658.30 604.22 45.82 o 3 6 1 72.29 59.30 14.13 o -3 7 1 386.70 330.50 42.20 o -2 7 1 1534.61 1475.08 89.95 o -1 7 1 369.34 355.46 41.70 o 0 7 1 462.93 412.85 44.79 o 1 7 1 344.12 342.38 33.01 o 2 7 1 1599.38 1649.99 103.41 o 3 7 1 403.93 364.16 34.97 o -2 8 1 2631.18 2524.30 134.36 o -1 8 1 646.72 613.38 66.11 o 0 8 1 286.46 290.69 45.72 o 1 8 1 610.33 632.27 59.51 o 2 8 1 2683.60 3010.84 292.20 o 0 0 2 3889.22 3567.52 84.41 o 1 0 2 11746.31 12921.67 364.82 o 2 0 2 1929.65 2138.48 78.53 o 3 0 2 1092.90 1192.63 50.16 o 4 0 2 765.94 747.34 38.32 o 5 0 2 2037.36 2118.63 169.59 o -5 1 2 666.62 723.47 91.16 o -4 1 2 1080.89 1106.61 70.81 o -3 1 2 2253.58 2280.57 59.42 o -2 1 2 3270.21 3213.26 72.96 o -1 1 2 32900.86 30876.14 1202.64 o 0 1 2 317.89 308.05 11.50 o 1 1 2 33136.57 32146.29 1650.16 o 2 1 2 3218.28 3133.50 96.52 o 3 1 2 2303.61 2408.43 111.68 o 4 1 2 1037.08 1027.65 47.10 o 5 1 2 659.24 835.07 91.06 o -5 2 2 49.13 51.81 17.74 o -4 2 2 620.63 550.72 27.68 o -3 2 2 9217.94 8979.36 317.18 o -2 2 2 2256.44 1907.86 96.98 o -1 2 2 10441.25 10346.56 402.46 o 0 2 2 5.86 17.68 5.34 o 1 2 2 10223.39 9918.59 357.23 o 2 2 2 2271.96 2043.83 69.88 o 3 2 2 9447.75 9434.46 326.70 o 4 2 2 646.52 608.81 40.58 o 5 2 2 41.31 49.00 23.76 o -4 3 2 1110.24 1160.90 52.98 o -3 3 2 5096.34 4868.83 186.45 o -2 3 2 4109.33 3958.43 132.55 o -1 3 2 3808.84 3741.38 114.36 o 0 3 2 28611.16 30790.47 1631.27 o 1 3 2 3730.49 3556.73 110.92 o 2 3 2 4061.38 4005.54 123.58 o 3 3 2 4990.02 4911.19 215.04 o 4 3 2 1059.30 1108.95 61.86 o -4 4 2 1014.72 1067.72 65.88 o -3 4 2 81.63 97.58 21.13 o -2 4 2 190.65 193.91 22.84 o -1 4 2 588.42 589.30 23.31 o 0 4 2 12378.94 12817.62 534.41 o 1 4 2 506.80 505.53 32.74 o 2 4 2 194.81 205.16 18.55 o 3 4 2 90.85 110.46 14.00 o 4 4 2 1010.15 1097.20 83.53 o -4 5 2 3610.81 3571.93 172.69 o -3 5 2 922.74 942.13 73.34 o -2 5 2 2012.50 2030.39 87.92 o -1 5 2 2338.32 2335.38 104.37 o 0 5 2 2593.86 2545.41 97.83 o 1 5 2 2396.62 2452.32 99.47 o 2 5 2 2034.05 1923.74 77.41 o 3 5 2 963.88 1032.54 50.65 o 4 5 2 3636.70 3801.09 304.45 o -3 6 2 2214.77 2381.02 109.79 o -2 6 2 998.23 969.25 66.52 o -1 6 2 2012.23 1955.98 92.75 o 0 6 2 936.93 923.80 60.35 o 1 6 2 2117.89 2163.65 97.62 o 2 6 2 988.64 1015.19 59.91 o 3 6 2 2153.58 2336.44 108.43 o -2 7 2 2180.80 2225.77 115.36 o -1 7 2 1254.11 1217.79 81.71 o 0 7 2 5722.30 5571.22 254.19 o 1 7 2 1218.06 1256.46 122.84 o 2 7 2 2191.97 2178.64 157.41 o -1 8 2 767.36 764.69 56.11 o 0 8 2 103.37 96.14 28.18 o 1 8 2 770.49 828.61 66.90 o 1 0 3 302.26 339.97 10.06 o 2 0 3 1495.41 1592.98 62.47 o 3 0 3 6962.23 7746.62 376.50 o 4 0 3 1597.29 1669.06 78.80 o 5 0 3 148.97 97.88 50.33 o -5 1 3 706.51 705.88 57.59 o -4 1 3 379.73 330.95 22.19 o -3 1 3 2960.31 3267.58 109.60 o -2 1 3 5146.46 5242.76 132.58 o -1 1 3 17366.93 17750.82 559.46 o 0 1 3 24548.18 25553.96 983.83 o 1 1 3 17068.56 17456.99 596.40 o 2 1 3 5243.56 5083.10 145.30 o 3 1 3 3035.41 3306.14 129.47 o 4 1 3 381.87 343.75 26.64 o 5 1 3 693.70 733.33 61.52 o -4 2 3 908.89 900.02 41.82 o -3 2 3 324.47 334.73 15.67 o -2 2 3 2850.53 2575.82 122.99 o -1 2 3 7816.94 7839.60 256.96 o 0 2 3 5782.05 5738.18 152.57 o 1 2 3 7870.92 7667.48 252.62 o 2 2 3 3024.33 2832.92 85.49 o 3 2 3 311.56 334.02 17.50 o 4 2 3 947.75 877.54 51.25 o -4 3 3 1195.72 1266.33 62.71 o -3 3 3 838.90 702.98 45.24 o -2 3 3 5975.27 5950.67 221.98 o -1 3 3 1719.66 1830.25 64.11 o 0 3 3 906.10 923.00 28.59 o 1 3 3 1539.11 1540.96 48.74 o 2 3 3 5893.12 6033.64 215.30 o 3 3 3 829.90 774.03 32.42 o 4 3 3 1186.93 1347.00 99.61 o -4 4 3 280.14 273.60 26.21 o -3 4 3 252.81 137.77 26.03 o -2 4 3 11781.02 12385.26 533.16 o -1 4 3 2902.91 2984.72 108.15 o 0 4 3 1507.90 1651.43 64.84 o 1 4 3 2925.16 3031.24 104.09 o 2 4 3 11720.70 12150.91 527.41 o 3 4 3 244.01 232.31 15.14 o 4 4 3 279.24 217.78 40.72 o -4 5 3 545.75 522.50 42.93 o -3 5 3 454.61 491.47 40.38 o -2 5 3 2894.22 2940.58 121.30 o -1 5 3 3797.22 4096.49 156.61 o 0 5 3 207.88 191.23 22.75 o 1 5 3 3835.68 3947.39 144.00 o 2 5 3 2935.60 2939.79 116.91 o 3 5 3 473.42 492.00 36.64 o 4 5 3 553.53 542.45 59.96 o -3 6 3 243.40 234.51 34.27 o -2 6 3 1400.91 1355.06 83.57 o -1 6 3 744.71 777.60 40.13 o 0 6 3 3137.03 3527.54 139.18 o 1 6 3 720.05 731.64 55.15 o 2 6 3 1424.67 1479.68 73.68 o 3 6 3 246.60 252.95 30.49 o -2 7 3 106.31 92.48 21.67 o -1 7 3 688.37 711.45 57.44 o 0 7 3 1566.90 1673.43 119.06 o 1 7 3 774.30 843.55 69.46 o 2 7 3 98.64 110.29 25.06 o -1 8 3 108.21 98.10 29.44 o 0 8 3 0.40 5.87 8.27 o 1 8 3 105.62 78.97 24.30 o 0 0 4 15826.94 14923.68 559.16 o 1 0 4 1865.95 1890.64 65.18 o 2 0 4 5465.05 5850.48 147.25 o 3 0 4 88.76 95.07 13.39 o 4 0 4 74.70 84.66 15.08 o -4 1 4 2589.37 2508.22 185.29 o -3 1 4 4545.22 5038.04 142.01 o -2 1 4 1848.21 1952.74 52.77 o -1 1 4 3261.92 3256.34 75.98 o 0 1 4 14732.75 15150.19 542.57 o 1 1 4 3280.04 3358.21 98.15 o 2 1 4 1872.38 2144.62 72.02 o 3 1 4 4387.46 4898.36 184.43 o 4 1 4 2545.57 2819.38 117.81 o -4 2 4 2408.10 2655.24 100.17 o -3 2 4 1526.70 1569.17 47.87 o -2 2 4 6630.80 6389.83 168.32 o -1 2 4 523.44 507.36 13.60 o 0 2 4 546.86 556.15 17.74 o 1 2 4 517.61 517.23 18.18 o 2 2 4 6676.39 6714.19 207.89 o 3 2 4 1455.10 1638.34 60.80 o 4 2 4 2462.92 2608.53 123.68 o -4 3 4 299.91 306.66 24.23 o -3 3 4 875.64 820.85 32.92 o -2 3 4 796.66 701.28 56.45 o -1 3 4 3376.70 3432.04 102.58 o 0 3 4 333.57 354.95 16.25 o 1 3 4 3537.50 3715.18 123.13 o 2 3 4 797.73 811.29 42.67 o 3 3 4 810.54 893.85 37.39 o 4 3 4 341.26 348.46 28.61 o -4 4 4 408.67 395.26 32.60 o -3 4 4 1412.09 1317.35 72.57 o -2 4 4 1929.02 1990.73 79.15 o -1 4 4 6348.12 6594.83 228.53 o 0 4 4 15614.97 16309.35 653.31 o 1 4 4 6417.32 6749.15 231.78 o 2 4 4 1929.92 2108.48 87.65 o 3 4 4 1459.73 1424.97 73.17 o 4 4 4 417.00 380.84 26.96 o -3 5 4 587.31 571.30 48.72 o -2 5 4 15.13 15.71 9.15 o -1 5 4 982.08 1053.55 44.79 o 0 5 4 798.44 822.96 56.19 o 1 5 4 925.89 914.45 65.19 o 2 5 4 17.00 20.15 8.32 o 3 5 4 605.49 642.66 42.17 o -3 6 4 726.42 744.94 65.01 o -2 6 4 861.37 835.49 48.87 o -1 6 4 2500.54 2842.28 134.96 o 0 6 4 127.07 159.52 22.40 o 1 6 4 2422.00 2778.87 223.65 o 2 6 4 851.60 1033.95 66.74 o 3 6 4 703.70 842.55 68.43 o -2 7 4 470.00 387.36 53.73 o -1 7 4 749.01 799.08 70.00 o 0 7 4 2122.43 2277.81 124.68 o 1 7 4 717.82 731.04 58.47 o 2 7 4 464.44 427.82 60.84 o 1 0 5 4057.95 4247.21 125.68 o 2 0 5 15.95 22.39 5.79 o 3 0 5 219.33 179.20 16.85 o 4 0 5 13.76 21.37 9.87 o -4 1 5 9.28 6.55 5.43 o -3 1 5 37.13 47.91 8.27 o -2 1 5 10752.16 11993.56 362.80 o -1 1 5 954.71 917.82 27.22 o 0 1 5 913.14 897.09 27.79 o 1 1 5 966.61 931.69 34.74 o 2 1 5 10651.49 11419.05 449.52 o 3 1 5 37.50 51.68 10.77 o 4 1 5 8.34 7.87 7.86 o -4 2 5 494.38 502.07 44.03 o -3 2 5 175.99 149.70 12.74 o -2 2 5 187.36 181.72 10.59 o -1 2 5 9974.41 10356.31 301.31 o 0 2 5 9720.74 10165.02 344.63 o 1 2 5 9977.59 10417.22 412.46 o 2 2 5 187.24 201.41 20.14 o 3 2 5 184.65 176.47 19.31 o 4 2 5 492.01 459.71 33.87 o -4 3 5 415.47 351.30 28.05 o -3 3 5 608.78 620.32 36.58 o -2 3 5 641.80 631.25 27.58 o -1 3 5 2480.14 2498.59 77.75 o 0 3 5 465.81 484.47 22.16 o 1 3 5 2499.19 2587.74 75.31 o 2 3 5 686.54 698.98 38.15 o 3 3 5 605.95 758.52 60.83 o 4 3 5 420.51 391.37 37.62 o -3 4 5 4828.55 4541.15 248.03 o -2 4 5 706.91 644.72 53.02 o -1 4 5 1160.57 1130.87 67.11 o 0 4 5 169.43 147.70 15.20 o 1 4 5 1167.94 1331.45 91.85 o 2 4 5 697.78 727.53 37.80 o 3 4 5 4837.98 5352.62 206.34 o -3 5 5 279.90 228.85 44.24 o -2 5 5 121.90 98.85 15.80 o -1 5 5 586.86 556.04 38.01 o 0 5 5 99.61 110.56 14.05 o 1 5 5 578.66 556.98 49.66 o 2 5 5 85.25 82.77 17.77 o 3 5 5 280.95 322.60 26.19 o -2 6 5 1028.73 1003.50 78.02 o -1 6 5 3061.80 2905.62 223.86 o 0 6 5 11.83 6.39 7.17 o 1 6 5 3069.51 3004.02 183.27 o 2 6 5 1037.91 1129.70 74.56 o -1 7 5 371.22 323.10 35.51 o 0 7 5 44.97 73.00 26.38 o 1 7 5 367.74 254.38 51.63 o 0 0 6 3797.25 3717.80 184.70 o 1 0 6 1392.22 1473.10 48.70 o 2 0 6 1447.16 1531.00 60.91 o 3 0 6 228.65 241.22 28.90 o 4 0 6 84.13 85.03 15.48 o -4 1 6 1118.04 963.54 142.10 o -3 1 6 2669.27 2749.08 141.65 o -2 1 6 170.98 137.85 16.83 o -1 1 6 2270.91 2384.89 61.01 o 0 1 6 4654.74 4823.82 151.77 o 1 1 6 2329.34 2564.81 97.81 o 2 1 6 169.18 134.32 32.71 o 3 1 6 2803.62 2428.16 429.53 o 4 1 6 1112.89 1100.23 135.13 o -3 2 6 1055.34 1053.52 37.87 o -2 2 6 2244.89 2354.50 65.78 o -1 2 6 466.31 448.79 18.03 o 0 2 6 373.94 397.33 19.85 o 1 2 6 471.12 490.75 41.83 o 2 2 6 2214.86 2656.02 183.65 o 3 2 6 1082.27 1131.30 106.53 o -3 3 6 771.61 606.42 71.55 o -2 3 6 527.66 416.06 18.66 o -1 3 6 4054.26 3842.58 136.27 o 0 3 6 173.14 237.12 23.41 o 1 3 6 3899.80 3962.02 306.37 o 2 3 6 522.22 505.80 71.26 o 3 3 6 787.01 792.44 59.72 o -3 4 6 161.83 107.97 12.86 o -2 4 6 148.83 87.82 10.67 o -1 4 6 1950.03 1830.43 69.95 o 0 4 6 4254.94 4235.83 231.44 o 1 4 6 1928.76 1847.79 119.32 o 2 4 6 146.60 104.26 17.43 o 3 4 6 155.65 109.48 14.99 o -2 5 6 56.31 45.99 8.14 o -1 5 6 1130.72 941.40 87.90 o 0 5 6 957.93 1118.24 58.90 o 1 5 6 1203.95 1011.54 169.20 o 2 5 6 58.22 62.09 18.53 o -1 6 6 653.87 550.82 78.88 o 0 6 6 1001.70 986.08 148.40 o 1 6 6 675.34 553.68 148.57 o 1 0 7 2197.09 2121.13 98.64 o 2 0 7 633.58 696.30 74.96 o 3 0 7 739.30 606.63 124.49 o -3 1 7 615.41 493.40 31.48 o -2 1 7 606.06 573.40 34.00 o -1 1 7 2492.16 2622.56 88.33 o 0 1 7 3156.25 2958.24 192.01 o 1 1 7 2539.32 2858.21 103.39 o 2 1 7 566.97 548.89 90.00 o 3 1 7 613.70 467.20 76.80 o -3 2 7 83.12 67.17 9.78 o -2 2 7 494.70 346.83 41.28 o -1 2 7 500.42 404.15 36.40 o 0 2 7 1384.55 1379.30 57.58 o 1 2 7 473.20 441.62 59.37 o 2 2 7 475.03 357.07 67.99 o 3 2 7 83.07 56.46 12.15 o -3 3 7 507.31 396.17 56.35 o -2 3 7 1741.37 1413.94 100.46 o -1 3 7 590.53 433.30 43.41 o 0 3 7 135.10 112.81 15.06 o 1 3 7 657.30 564.07 104.88 o 2 3 7 1788.55 1931.63 177.10 o 3 3 7 483.47 490.19 69.27 o -2 4 7 2397.44 2437.67 209.80 o -1 4 7 78.81 57.86 8.59 o 0 4 7 10.31 14.80 8.45 o 1 4 7 67.90 58.84 14.60 o 2 4 7 2396.74 3086.63 161.37 o -1 5 7 1106.61 900.73 118.80 o 0 5 7 143.24 102.82 17.50 o 1 5 7 1074.06 1081.59 153.04 o 0 0 8 1.58 6.57 11.97 o 1 0 8 1491.63 1518.63 103.18 o 2 0 8 652.63 612.52 93.10 o -2 1 8 476.98 425.78 37.45 o -1 1 8 1224.86 1263.97 84.28 o 0 1 8 299.95 346.10 36.58 o 1 1 8 1212.95 1189.56 122.31 o 2 1 8 489.27 486.37 104.32 o -2 2 8 464.44 442.26 32.79 o -1 2 8 602.94 612.17 34.35 o 0 2 8 368.15 332.12 40.71 o 1 2 8 623.76 619.71 81.84 o 2 2 8 465.25 462.21 55.90 o -2 3 8 181.99 129.39 29.28 o -1 3 8 47.95 35.97 10.84 o 0 3 8 2975.00 2512.23 443.35 o 1 3 8 48.05 31.38 16.29 o 2 3 8 186.81 226.60 40.13 o -1 4 8 169.38 143.99 54.68 o 0 4 8 1615.67 1701.90 267.36 o 1 4 8 196.39 198.20 54.71 o 1 0 9 12.85 18.94 20.40 o -1 1 9 96.18 100.93 28.07 o 0 1 9 283.59 312.66 37.03 o 1 1 9 82.56 108.06 29.16 o -1 2 9 1271.72 1459.67 97.22 o 0 2 9 9.05 7.16 12.52 o 1 2 9 1240.66 1636.19 156.32 o 0 3 9 313.63 333.81 49.34 o