# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' AgSI in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 242.81 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7697 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 7.6776 _cell_length_b 8.0431 _cell_length_c 17.8184 _cell_angle_alpha 90.000 _cell_angle_beta 97.916 _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 0 150.61 101.40 20.70 o 4 0 0 26297.20 23862.84 997.51 o 6 0 0 2469.14 2484.16 122.16 o 8 0 0 1540.79 1467.94 214.71 o 2 1 0 31497.56 33831.81 714.87 o 3 1 0 3.03 6.65 16.30 o 4 1 0 478.14 425.33 33.83 o 5 1 0 3161.04 3185.06 128.95 o 6 1 0 13.53 46.19 32.04 o 7 1 0 783.41 695.28 74.28 o 8 1 0 510.75 444.22 104.40 o 9 1 0 682.54 176.50 354.32 o 0 2 0 829.35 838.41 37.82 o 1 2 0 11163.37 10999.75 168.95 o 2 2 0 738.51 750.84 24.61 o 3 2 0 4142.15 4153.94 165.36 o 4 2 0 538.99 559.80 38.07 o 5 2 0 3523.42 3649.56 150.77 o 6 2 0 615.40 592.53 56.01 o 7 2 0 152.54 122.50 67.08 o 8 2 0 730.91 635.60 80.83 o 9 2 0 277.93 482.29 197.72 o 1 3 0 23174.60 24002.20 346.64 o 2 3 0 27541.68 28465.24 407.53 o 3 3 0 15501.57 15721.57 282.54 o 4 3 0 4177.47 4179.01 174.61 o 5 3 0 1488.93 1563.87 57.24 o 6 3 0 2744.06 2772.32 89.71 o 7 3 0 2119.37 2117.65 98.06 o 8 3 0 202.51 210.92 75.95 o 9 3 0 0.04 22.44 180.98 o 0 4 0 1256.17 1049.12 48.73 o 1 4 0 1148.53 1279.77 40.36 o 2 4 0 652.52 632.75 34.50 o 3 4 0 310.66 291.36 44.87 o 4 4 0 5385.74 5375.90 159.03 o 5 4 0 30.90 61.60 29.97 o 6 4 0 646.12 725.55 65.72 o 7 4 0 1598.15 1544.11 84.21 o 8 4 0 245.67 202.29 126.95 o 9 4 0 28.37 0.02 248.67 o 1 5 0 1440.84 1506.60 49.66 o 2 5 0 6124.85 6133.43 130.61 o 3 5 0 817.64 801.94 53.41 o 4 5 0 464.61 383.22 49.59 o 5 5 0 112.40 43.97 77.97 o 6 5 0 1877.77 2071.33 117.43 o 7 5 0 182.05 164.25 89.22 o 8 5 0 31.76 121.88 159.08 o 0 6 0 266.69 284.74 62.02 o 1 6 0 14825.42 15629.13 373.46 o 2 6 0 295.51 144.64 60.72 o 3 6 0 4773.67 4430.66 187.09 o 4 6 0 5.55 88.71 63.04 o 5 6 0 7605.87 7516.00 270.57 o 6 6 0 1.18 93.69 82.61 o 7 6 0 8.20 117.11 119.50 o 8 6 0 115.71 239.80 153.01 o 1 7 0 567.73 602.42 59.40 o 2 7 0 1313.50 1418.82 118.31 o 3 7 0 1634.67 1635.72 100.00 o 4 7 0 335.68 396.56 202.54 o 5 7 0 423.80 174.45 97.67 o 6 7 0 921.61 924.35 108.36 o 7 7 0 335.83 537.82 153.13 o 0 8 0 1674.99 1755.66 127.24 o 1 8 0 384.55 331.92 62.07 o 2 8 0 108.34 172.39 89.24 o 3 8 0 599.07 555.89 122.78 o 4 8 0 818.59 623.40 115.86 o 5 8 0 71.85 67.75 121.97 o 6 8 0 139.13 167.85 155.48 o 1 9 0 977.45 1159.52 290.19 o 2 9 0 2518.53 2579.55 376.61 o 3 9 0 2320.84 2190.44 308.94 o 4 9 0 161.60 126.25 179.00 o 5 9 0 63.75 263.12 161.79 o 0 10 0 14.62 159.45 401.82 o 1 10 0 1219.67 758.10 297.11 o 2 10 0 159.19 -179.30 513.12 o -9 0 1 116.10 -46.69 217.30 o -7 0 1 2185.18 2158.35 186.85 o -5 0 1 4899.11 4761.17 213.02 o -3 0 1 16224.30 15890.55 576.47 o 3 0 1 52309.06 55048.75 4842.50 o 5 0 1 364.34 354.85 84.74 o 7 0 1 5877.43 5551.54 231.44 o 9 0 1 65.78 153.14 175.50 o -9 1 1 76.61 72.95 154.75 o -8 1 1 840.65 991.87 154.74 o -7 1 1 1702.39 1672.04 85.76 o -6 1 1 1034.97 1010.22 61.17 o -5 1 1 5710.56 6108.53 237.96 o -4 1 1 5412.50 5519.02 133.74 o -3 1 1 1173.82 1315.39 41.94 o -2 1 1 6772.58 6665.29 149.49 o 2 1 1 5230.67 5494.00 138.30 o 3 1 1 2668.12 2496.36 159.88 o 4 1 1 5872.13 5584.64 204.36 o 5 1 1 3761.48 3446.50 94.26 o 6 1 1 305.55 277.76 52.61 o 7 1 1 1021.21 914.97 127.97 o 8 1 1 606.02 536.10 115.32 o 9 1 1 4.56 3.81 104.44 o -9 2 1 1704.49 1633.59 178.06 o -8 2 1 16.32 98.60 62.60 o -7 2 1 396.03 459.98 90.55 o -6 2 1 2429.25 2467.36 82.71 o -5 2 1 5626.26 5884.10 196.08 o -4 2 1 20.83 36.57 21.27 o -3 2 1 4390.06 4273.83 121.74 o -2 2 1 26510.18 27552.86 404.37 o -1 2 1 1915.54 1878.00 43.01 o 0 2 1 1489.70 1344.72 46.64 o 1 2 1 918.64 934.85 27.84 o 2 2 1 16419.26 16466.10 404.82 o 3 2 1 50.86 70.86 37.99 o 4 2 1 4574.61 4381.86 117.20 o 5 2 1 937.41 888.63 45.45 o 6 2 1 1152.23 1203.22 60.04 o 7 2 1 71.23 57.54 84.47 o 8 2 1 621.95 615.30 139.51 o 9 2 1 402.82 276.16 180.44 o -9 3 1 175.05 33.52 180.62 o -8 3 1 774.62 700.07 110.22 o -7 3 1 243.43 246.02 60.28 o -6 3 1 324.31 310.08 50.27 o -5 3 1 3337.38 3336.06 99.24 o -4 3 1 13029.58 13026.68 354.28 o -3 3 1 4314.13 4366.68 155.76 o -2 3 1 1340.11 1455.68 46.45 o -1 3 1 12815.58 13271.01 198.31 o 0 3 1 48169.12 46968.81 756.12 o 1 3 1 35319.00 37225.69 669.67 o 2 3 1 6040.45 5657.75 371.72 o 3 3 1 494.08 448.44 26.40 o 4 3 1 10621.66 11175.42 337.24 o 5 3 1 8166.02 8359.09 297.54 o 6 3 1 3413.15 3478.96 221.86 o 7 3 1 2.79 9.42 65.03 o 8 3 1 365.19 213.40 120.44 o 9 3 1 486.11 575.65 179.95 o -9 4 1 8.73 103.11 191.95 o -8 4 1 889.65 804.55 161.35 o -7 4 1 647.05 705.34 76.00 o -6 4 1 828.95 777.57 79.04 o -5 4 1 665.35 682.96 38.15 o -4 4 1 5924.29 5757.22 177.51 o -3 4 1 2794.38 2670.23 78.10 o -2 4 1 540.69 585.94 38.30 o -1 4 1 11043.42 11173.85 172.76 o 0 4 1 903.91 877.25 39.42 o 1 4 1 1937.97 1919.26 58.69 o 2 4 1 723.41 785.37 43.00 o 3 4 1 11277.57 11262.74 353.89 o 4 4 1 324.39 336.57 39.59 o 5 4 1 158.26 142.32 27.21 o 6 4 1 634.89 648.99 46.02 o 7 4 1 1347.73 1424.44 75.68 o 8 4 1 18.72 165.70 130.78 o 9 4 1 6.14 211.19 217.36 o -8 5 1 33.40 24.81 247.80 o -7 5 1 1197.97 1162.71 115.56 o -6 5 1 1685.33 1664.26 108.10 o -5 5 1 286.58 290.98 61.29 o -4 5 1 453.88 457.47 51.52 o -3 5 1 6819.98 6474.87 209.38 o -2 5 1 1282.59 1317.46 61.32 o -1 5 1 496.93 505.93 31.64 o 0 5 1 7340.24 7537.58 144.49 o 1 5 1 2772.04 2868.98 77.96 o 2 5 1 929.56 920.71 63.68 o 3 5 1 41.10 39.97 46.97 o 4 5 1 818.98 720.71 58.23 o 5 5 1 1639.42 1629.74 104.98 o 6 5 1 478.23 476.66 78.86 o 7 5 1 0.68 47.32 94.48 o 8 5 1 23.06 87.01 144.87 o -8 6 1 26.35 -22.33 231.70 o -7 6 1 58.94 -5.48 123.63 o -6 6 1 1783.58 1790.50 125.47 o -5 6 1 62.14 1.90 89.17 o -4 6 1 11.39 35.03 62.78 o -3 6 1 99.75 83.55 68.92 o -2 6 1 16678.64 16939.92 496.01 o -1 6 1 14.76 45.16 31.12 o 0 6 1 899.84 1023.52 58.34 o 1 6 1 0.94 3.13 30.99 o 2 6 1 14601.64 14657.73 421.36 o 3 6 1 35.63 151.43 52.96 o 4 6 1 3812.22 4222.33 373.43 o 5 6 1 77.48 34.27 117.05 o 6 6 1 2823.19 2946.27 174.70 o 7 6 1 20.30 131.19 165.44 o 8 6 1 554.41 822.46 300.04 o -7 7 1 433.71 267.75 177.20 o -6 7 1 499.70 568.18 114.71 o -5 7 1 2.76 66.14 110.64 o -4 7 1 171.36 121.85 79.96 o -3 7 1 4805.36 4959.31 199.60 o -2 7 1 1897.75 1764.34 132.48 o -1 7 1 473.91 494.83 55.78 o 0 7 1 3406.10 3493.59 133.34 o 1 7 1 3301.48 3445.92 168.73 o 2 7 1 746.30 608.54 96.97 o 3 7 1 51.10 123.88 63.98 o 4 7 1 236.88 228.73 86.70 o 5 7 1 1778.52 1918.76 329.50 o 6 7 1 202.04 290.03 127.35 o 7 7 1 125.02 182.40 144.11 o -6 8 1 144.97 154.41 163.12 o -5 8 1 75.55 52.09 139.09 o -4 8 1 2371.86 2106.46 273.70 o -3 8 1 524.22 501.69 140.17 o -2 8 1 78.64 231.14 86.58 o -1 8 1 990.35 1010.06 76.09 o 0 8 1 298.92 312.75 79.91 o 1 8 1 273.63 235.42 62.38 o 2 8 1 1.81 45.10 100.33 o 3 8 1 1263.45 1161.14 158.86 o 4 8 1 4.39 3.57 106.95 o 5 8 1 16.00 -173.81 318.98 o 6 8 1 270.20 150.68 301.62 o -5 9 1 594.63 660.77 225.52 o -4 9 1 960.41 879.49 186.13 o -3 9 1 1011.25 990.44 195.13 o -2 9 1 3.50 69.39 239.81 o -1 9 1 861.27 637.46 184.27 o 0 9 1 2480.24 2781.47 264.43 o 1 9 1 3052.06 3111.36 253.24 o 2 9 1 536.52 1182.44 337.29 o 3 9 1 225.56 380.48 252.29 o 4 9 1 1072.32 817.96 274.96 o -2 10 1 1096.37 1334.04 256.91 o -1 10 1 175.75 217.64 188.21 o 0 10 1 160.99 267.93 213.29 o 1 10 1 64.37 264.73 212.22 o 2 10 1 1237.80 736.65 335.38 o -8 0 2 572.40 818.63 332.56 o -6 0 2 270.20 227.08 64.89 o -4 0 2 23752.95 24916.67 1138.24 o -2 0 2 113.57 91.73 25.95 o 4 0 2 14411.36 14233.48 829.38 o 6 0 2 9938.18 10096.64 452.16 o 8 0 2 540.21 229.14 143.35 o -9 1 2 1257.83 1348.80 174.23 o -8 1 2 1086.85 986.94 106.00 o -7 1 2 381.97 354.57 68.36 o -6 1 2 79.55 89.41 45.96 o -5 1 2 7659.19 8158.73 259.50 o -4 1 2 5508.55 5296.02 137.26 o -3 1 2 3967.80 4021.85 176.30 o -2 1 2 8160.59 8167.43 110.06 o 1 1 2 7362.54 4630.71 551.73 o 2 1 2 6441.67 5751.17 351.86 o 3 1 2 10188.15 9655.76 351.30 o 4 1 2 5487.81 5597.70 127.43 o 5 1 2 267.67 204.51 46.90 o 6 1 2 965.97 840.64 68.65 o 7 1 2 1008.26 852.44 85.37 o 8 1 2 232.29 189.78 104.10 o 9 1 2 2.86 73.83 177.89 o -9 2 2 9.25 206.85 134.42 o -8 2 2 358.45 310.87 84.01 o -7 2 2 404.29 419.04 113.50 o -6 2 2 6212.29 6500.30 297.28 o -5 2 2 57.54 85.10 29.36 o -4 2 2 71.74 88.74 34.83 o -3 2 2 6779.16 6756.12 134.29 o -2 2 2 17655.47 17622.36 248.22 o -1 2 2 1295.98 1382.63 31.14 o 0 2 2 2257.42 2130.80 39.50 o 1 2 2 9950.88 9509.13 240.31 o 2 2 2 2228.32 2258.20 73.26 o 3 2 2 2.76 45.15 23.36 o 4 2 2 90.16 109.34 34.97 o 5 2 2 3712.80 3592.97 111.37 o 6 2 2 1.04 -30.16 52.20 o 7 2 2 217.47 203.52 100.68 o 8 2 2 12.79 -12.96 143.07 o 9 2 2 355.37 215.50 181.30 o -9 3 2 21.01 195.27 226.91 o -8 3 2 1.35 69.59 86.39 o -7 3 2 218.68 307.61 59.24 o -6 3 2 871.32 883.79 56.34 o -5 3 2 3287.06 3177.02 138.23 o -4 3 2 6.51 5.42 16.64 o -3 3 2 2352.74 2260.91 59.72 o -2 3 2 25093.99 25317.96 363.04 o -1 3 2 23078.56 23064.26 315.86 o 0 3 2 6783.64 6849.97 114.82 o 1 3 2 380.81 369.32 17.45 o 2 3 2 17113.67 16943.95 337.48 o 3 3 2 18633.88 19614.74 640.87 o 4 3 2 9324.02 9818.78 345.06 o 5 3 2 434.45 432.21 47.08 o 6 3 2 663.23 734.13 62.05 o 7 3 2 2992.49 3173.23 123.38 o 8 3 2 1194.54 952.38 154.74 o 9 3 2 181.25 107.17 189.95 o -9 4 2 125.76 204.87 176.80 o -8 4 2 64.40 164.92 89.87 o -7 4 2 2318.55 2428.03 104.73 o -6 4 2 51.92 60.61 48.01 o -5 4 2 3665.82 3833.23 97.57 o -4 4 2 2322.64 2310.53 87.82 o -3 4 2 6048.16 6043.10 154.17 o -2 4 2 1717.50 1738.27 64.43 o -1 4 2 6802.47 6727.70 121.64 o 0 4 2 7051.65 6872.34 117.72 o 1 4 2 45.45 42.38 19.64 o 2 4 2 596.27 572.98 25.78 o 3 4 2 236.99 191.75 53.63 o 4 4 2 3123.68 3077.31 80.27 o 5 4 2 22.36 29.55 32.49 o 6 4 2 1720.01 1773.81 82.65 o 7 4 2 0.14 -24.24 51.86 o 8 4 2 28.41 108.69 127.74 o -8 5 2 1343.86 1075.31 126.49 o -7 5 2 1101.04 1109.86 101.77 o -6 5 2 416.85 552.70 84.90 o -5 5 2 672.85 760.45 69.25 o -4 5 2 7327.50 7207.91 213.64 o -3 5 2 3434.29 3263.87 132.04 o -2 5 2 1320.33 1441.88 63.53 o -1 5 2 77.42 93.52 25.65 o 0 5 2 5512.19 5731.79 123.72 o 1 5 2 1823.42 1873.53 94.04 o 2 5 2 148.54 213.46 45.36 o 3 5 2 1927.92 1849.29 74.07 o 4 5 2 1977.30 1906.20 87.31 o 5 5 2 30.81 11.02 96.06 o 6 5 2 556.55 404.06 80.72 o 7 5 2 311.25 204.54 116.39 o 8 5 2 277.48 229.58 148.31 o -8 6 2 0.72 141.76 257.41 o -7 6 2 161.35 313.17 99.81 o -6 6 2 597.10 559.52 100.14 o -5 6 2 3008.03 2998.17 128.29 o -4 6 2 184.04 159.13 65.69 o -3 6 2 8175.67 8168.33 250.77 o -2 6 2 62.90 34.88 52.25 o -1 6 2 1855.93 1899.48 67.85 o 0 6 2 57.47 37.80 37.96 o 1 6 2 19360.43 20061.34 460.64 o 2 6 2 12.34 31.24 56.72 o 3 6 2 13.08 57.18 59.95 o 4 6 2 47.11 112.37 84.65 o 5 6 2 9403.52 9393.43 675.81 o 6 6 2 0.08 162.81 106.29 o 7 6 2 607.05 450.41 136.47 o -7 7 2 395.74 33.98 94.02 o -6 7 2 265.13 151.39 82.32 o -5 7 2 117.66 140.10 83.00 o -4 7 2 1905.45 2184.34 146.80 o -3 7 2 4394.69 4206.13 303.22 o -2 7 2 11.48 -40.37 74.71 o -1 7 2 240.02 241.13 43.95 o 0 7 2 2322.91 2344.28 90.11 o 1 7 2 1261.92 1168.66 77.77 o 2 7 2 248.59 289.82 86.64 o 3 7 2 1893.97 1872.88 97.78 o 4 7 2 500.33 549.67 121.91 o 5 7 2 9.15 12.02 42.74 o 6 7 2 350.04 181.15 192.13 o 7 7 2 62.09 288.79 215.60 o -6 8 2 0.16 60.84 234.06 o -5 8 2 995.09 924.83 190.63 o -4 8 2 520.24 396.09 143.52 o -3 8 2 881.11 965.22 369.78 o -2 8 2 142.81 140.73 89.03 o -1 8 2 1937.57 2030.61 94.56 o 0 8 2 1606.87 1704.27 96.60 o 1 8 2 877.64 749.70 79.36 o 2 8 2 468.25 461.84 134.75 o 3 8 2 979.15 337.77 269.86 o 4 8 2 449.21 748.21 218.56 o 5 8 2 28.86 95.15 142.80 o 6 8 2 299.36 70.50 287.35 o -5 9 2 226.01 302.74 172.55 o -4 9 2 32.21 118.13 155.46 o -3 9 2 529.48 403.83 165.55 o -2 9 2 1456.86 1635.57 191.51 o -1 9 2 2491.57 2225.40 222.06 o 0 9 2 598.82 555.60 236.10 o 1 9 2 249.27 167.74 164.99 o 2 9 2 1778.44 1629.05 282.31 o 3 9 2 2184.03 1795.30 339.64 o 4 9 2 909.05 1065.28 337.00 o -2 10 2 1389.84 1320.00 253.28 o -1 10 2 196.30 134.22 219.19 o 0 10 2 203.84 151.80 221.69 o 1 10 2 1769.96 1435.09 253.00 o 2 10 2 189.66 -144.50 675.80 o -9 0 3 194.87 175.34 149.70 o -7 0 3 33.13 -82.14 130.02 o -5 0 3 2154.06 2157.82 105.65 o -3 0 3 3235.74 3504.38 126.67 o 1 0 3 79.39 139.60 28.45 o 3 0 3 34895.13 32081.34 1057.24 o 5 0 3 4882.91 4375.05 200.62 o 7 0 3 5028.16 4160.87 382.83 o 9 0 3 751.28 579.81 223.98 o -9 1 3 296.64 267.41 116.45 o -8 1 3 201.71 190.14 88.68 o -7 1 3 995.80 1036.84 76.99 o -6 1 3 4341.99 4490.23 168.40 o -5 1 3 12749.88 13439.81 485.72 o -4 1 3 6.16 10.77 21.77 o -3 1 3 314.52 320.39 20.61 o -2 1 3 31001.03 31254.81 427.41 o -1 1 3 18582.76 14880.95 959.40 o 1 1 3 169.81 215.53 12.55 o 2 1 3 22331.42 22836.48 1496.09 o 3 1 3 556.80 521.47 27.43 o 4 1 3 32.02 101.79 40.79 o 5 1 3 4367.42 4044.95 155.38 o 6 1 3 1952.98 1907.89 103.90 o 7 1 3 335.63 353.55 87.69 o 8 1 3 0.17 34.63 124.22 o 9 1 3 6.27 79.08 177.82 o -9 2 3 1390.96 1301.00 166.37 o -8 2 3 124.86 25.19 34.14 o -7 2 3 4555.39 5256.16 345.07 o -6 2 3 471.59 489.15 57.52 o -5 2 3 3305.84 3543.90 150.47 o -4 2 3 1983.02 2046.74 81.02 o -3 2 3 27362.89 27694.57 596.54 o -2 2 3 9178.66 9185.56 136.37 o -1 2 3 1102.71 1225.62 38.73 o 0 2 3 3556.93 3367.91 71.80 o 1 2 3 22675.38 23049.72 721.18 o 2 2 3 1051.58 991.24 37.38 o 3 2 3 0.27 4.78 20.92 o 4 2 3 6544.13 6385.16 230.02 o 5 2 3 317.13 364.36 39.39 o 6 2 3 0.25 -0.51 41.20 o 7 2 3 6.77 14.85 38.47 o 8 2 3 822.23 937.69 111.81 o 9 2 3 0.06 93.25 214.51 o -9 3 3 0.30 188.71 102.45 o -8 3 3 3.43 119.23 104.55 o -7 3 3 93.88 85.10 49.74 o -6 3 3 586.88 616.79 65.13 o -5 3 3 49.60 101.72 42.01 o -4 3 3 5868.61 6002.01 160.18 o -3 3 3 4611.31 4363.50 145.22 o -2 3 3 2397.37 2291.05 43.63 o -1 3 3 2359.19 2455.66 50.66 o 0 3 3 4686.20 4506.80 82.29 o 1 3 3 23560.71 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