# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 700.64 _exptl_crystal_F_000 2080.00 _reflns_d_resolution_high 0.7829 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 17.1356 _cell_length_b 10.9458 _cell_length_c 20.6578 _cell_angle_alpha 90.000 _cell_angle_beta 108.392 _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 46492.86 49490.88 774.59 o 4 0 0 95295.42 93953.85 1892.93 o 6 0 0 37539.09 40421.99 886.15 o 8 0 0 7552.77 7640.10 342.62 o 10 0 0 817.28 493.30 231.25 o 12 0 0 938.80 1012.14 359.25 o 14 0 0 6931.30 7380.26 579.14 o 16 0 0 25697.24 25751.39 1112.44 o 18 0 0 3361.72 3765.44 1065.74 o 20 0 0 3564.88 2696.56 1260.56 o 1 1 0 13928.65 15140.93 292.45 o 2 1 0 224023.81 235800.66 13404.23 o 3 1 0 13677.14 13583.85 258.63 o 4 1 0 6840.80 7430.78 191.64 o 5 1 0 60921.45 58243.76 1066.27 o 6 1 0 23570.86 23216.28 501.26 o 7 1 0 29653.00 31081.42 577.76 o 8 1 0 301.80 344.58 144.87 o 9 1 0 76.10 -27.35 165.25 o 10 1 0 459.76 871.56 183.98 o 11 1 0 2831.24 2729.53 227.71 o 12 1 0 1220.83 1225.94 250.27 o 13 1 0 20.65 134.72 260.16 o 14 1 0 7994.24 7787.27 367.90 o 15 1 0 3704.19 4299.18 400.90 o 16 1 0 6.73 -290.63 411.86 o 17 1 0 296.69 522.80 524.43 o 18 1 0 6362.23 6172.47 634.95 o 19 1 0 1939.74 2295.95 662.95 o 20 1 0 2041.57 2792.81 1738.96 o 0 2 0 8205.61 7851.04 272.00 o 1 2 0 8379.51 8618.79 206.37 o 2 2 0 94990.53 104234.01 1831.83 o 3 2 0 289424.38 310516.03 6198.77 o 4 2 0 51874.08 53998.41 1463.72 o 5 2 0 1383.46 2067.49 152.46 o 6 2 0 6001.69 6561.49 232.78 o 7 2 0 18781.66 17738.19 444.31 o 8 2 0 3599.81 4169.90 212.35 o 9 2 0 1312.88 2270.37 194.36 o 10 2 0 8268.41 8553.78 329.12 o 11 2 0 141.76 191.51 246.49 o 12 2 0 883.44 1030.98 337.77 o 13 2 0 13027.20 13562.71 675.81 o 14 2 0 2312.67 2682.28 317.38 o 15 2 0 1957.31 2763.82 482.19 o 16 2 0 251.67 -466.57 482.02 o 17 2 0 5117.89 6260.02 750.92 o 18 2 0 30.64 100.58 606.70 o 19 2 0 6711.22 6656.64 718.07 o 20 2 0 275.58 361.69 730.52 o 1 3 0 167947.78 174223.95 3032.71 o 2 3 0 1880.82 1784.12 121.71 o 3 3 0 131.11 166.67 105.04 o 4 3 0 39432.03 43208.05 1116.69 o 5 3 0 77319.02 81237.63 1750.06 o 6 3 0 4969.04 5387.32 246.44 o 7 3 0 534.47 793.41 186.93 o 8 3 0 5706.60 5929.75 338.92 o 9 3 0 17025.56 14881.52 866.93 o 10 3 0 235.94 649.58 315.01 o 11 3 0 1230.41 899.98 239.18 o 12 3 0 149.65 -180.59 261.96 o 13 3 0 177.41 63.45 291.80 o 14 3 0 1516.10 1860.40 516.51 o 15 3 0 14654.87 14557.67 633.31 o 16 3 0 25.18 -123.34 505.57 o 17 3 0 11128.15 13416.68 745.53 o 18 3 0 1805.95 2040.37 628.79 o 19 3 0 209.79 364.72 692.42 o 20 3 0 212.06 -48.69 775.84 o 0 4 0 56604.84 57989.89 2770.40 o 1 4 0 9781.51 10466.15 303.53 o 2 4 0 1731.53 2144.39 196.93 o 3 4 0 74340.63 80626.35 1480.21 o 4 4 0 65358.88 65948.73 1236.61 o 5 4 0 2086.33 2308.38 208.83 o 6 4 0 96106.16 94004.07 1747.83 o 7 4 0 8919.80 9710.39 479.24 o 8 4 0 3407.60 3817.97 445.98 o 9 4 0 95.08 135.72 374.29 o 10 4 0 1868.34 1793.06 280.59 o 11 4 0 1408.11 1530.85 293.13 o 12 4 0 9444.36 9605.25 440.72 o 13 4 0 6398.04 7067.70 408.81 o 14 4 0 184.70 342.40 497.08 o 15 4 0 1427.45 1077.86 416.98 o 16 4 0 5902.94 6441.73 506.11 o 17 4 0 1008.06 2138.13 593.47 o 18 4 0 19.19 46.94 658.90 o 19 4 0 2367.58 683.41 911.34 o 1 5 0 11115.68 10897.23 344.32 o 2 5 0 129741.35 134050.27 2405.30 o 3 5 0 1241.37 1587.05 179.24 o 4 5 0 49944.83 50444.01 1145.42 o 5 5 0 4963.56 5734.84 330.17 o 6 5 0 11435.92 10863.13 475.61 o 7 5 0 16.18 -270.66 243.09 o 8 5 0 7969.23 8685.18 694.45 o 9 5 0 47.39 -394.63 272.14 o 10 5 0 21.14 -94.62 345.57 o 11 5 0 3091.38 3023.45 345.75 o 12 5 0 506.59 403.37 338.89 o 13 5 0 5281.64 4767.84 405.14 o 14 5 0 7746.23 7127.97 466.36 o 15 5 0 1088.96 1531.67 440.83 o 16 5 0 265.18 -62.05 486.07 o 17 5 0 157.15 -233.56 532.27 o 18 5 0 8340.27 10324.92 791.76 o 19 5 0 33.22 560.14 769.97 o 0 6 0 138578.95 140725.27 3600.80 o 1 6 0 47239.80 47445.22 970.47 o 2 6 0 20605.69 21568.65 547.99 o 3 6 0 79075.77 76713.12 1468.77 o 4 6 0 4440.72 4302.02 310.68 o 5 6 0 4389.97 4581.91 316.28 o 6 6 0 2380.19 2968.77 239.58 o 7 6 0 3413.81 3821.77 539.49 o 8 6 0 3737.46 3672.99 329.16 o 9 6 0 2705.33 3001.51 353.13 o 10 6 0 1054.08 1475.25 396.83 o 11 6 0 3819.53 3653.72 377.32 o 12 6 0 90.84 -523.42 470.77 o 13 6 0 1425.28 1021.63 401.76 o 14 6 0 2305.47 1592.83 435.00 o 15 6 0 103.91 74.83 477.02 o 16 6 0 10145.71 10053.38 617.44 o 17 6 0 2037.89 1952.10 576.38 o 18 6 0 1776.89 936.11 737.25 o 1 7 0 60749.57 60199.92 1217.09 o 2 7 0 1879.72 2351.96 252.31 o 3 7 0 15627.88 16401.33 658.18 o 4 7 0 569.91 532.44 249.04 o 5 7 0 55362.59 57851.13 1385.90 o 6 7 0 948.23 1014.43 249.67 o 7 7 0 5798.26 6748.77 327.93 o 8 7 0 334.64 788.84 334.37 o 9 7 0 21.38 -242.79 354.55 o 10 7 0 616.94 -103.98 450.20 o 11 7 0 4693.93 5024.85 425.66 o 12 7 0 784.77 606.46 501.77 o 13 7 0 714.28 529.53 441.43 o 14 7 0 1594.13 2046.93 533.90 o 15 7 0 2910.11 3588.01 534.26 o 16 7 0 1620.62 2387.92 568.10 o 17 7 0 2394.41 2547.24 689.01 o 0 8 0 33986.49 33554.47 1142.25 o 1 8 0 19393.71 18710.69 579.99 o 2 8 0 21577.08 21078.49 614.50 o 3 8 0 34657.81 34973.13 837.59 o 4 8 0 435.78 558.20 502.62 o 5 8 0 307.70 403.93 275.64 o 6 8 0 3199.34 3341.46 300.63 o 7 8 0 7675.15 8231.25 403.45 o 8 8 0 136.50 -196.64 382.21 o 9 8 0 497.40 -104.03 398.42 o 10 8 0 1148.06 1035.23 511.40 o 11 8 0 31.32 -411.87 428.19 o 12 8 0 1109.95 378.39 460.28 o 13 8 0 2895.60 2426.30 569.50 o 14 8 0 5288.46 5281.38 555.33 o 15 8 0 1726.52 1528.86 574.75 o 16 8 0 2731.87 3601.30 730.59 o 17 8 0 871.42 595.61 794.35 o 1 9 0 6588.04 6671.85 395.91 o 2 9 0 23214.48 23422.31 1092.65 o 3 9 0 294.83 873.00 441.30 o 4 9 0 13233.20 12729.55 493.40 o 5 9 0 381.81 259.33 318.80 o 6 9 0 2205.33 1889.21 385.64 o 7 9 0 2413.02 2230.69 425.50 o 8 9 0 4165.68 4226.24 566.93 o 9 9 0 2055.73 1828.77 471.56 o 10 9 0 28.32 681.10 744.02 o 11 9 0 583.53 1115.44 482.93 o 12 9 0 860.30 401.54 572.90 o 13 9 0 74.63 227.64 541.01 o 14 9 0 2634.13 4256.00 685.85 o 15 9 0 830.14 1149.69 733.15 o 0 10 0 24915.58 22498.90 1605.16 o 1 10 0 573.10 913.16 625.04 o 2 10 0 1305.76 1422.71 450.22 o 3 10 0 1230.58 1210.62 422.59 o 4 10 0 21893.35 24010.79 804.72 o 5 10 0 629.85 743.00 536.77 o 6 10 0 14910.47 16022.23 709.16 o 7 10 0 54.41 -146.62 585.30 o 8 10 0 134.85 -319.67 502.56 o 9 10 0 710.89 575.69 734.30 o 10 10 0 20.02 116.88 613.84 o 11 10 0 579.44 -270.54 545.94 o 12 10 0 3895.01 4532.74 672.35 o 13 10 0 20.77 1007.34 689.16 o 14 10 0 5.81 1100.47 750.76 o 1 11 0 23018.84 22750.89 676.54 o 2 11 0 7272.19 7179.61 500.74 o 3 11 0 262.83 133.16 376.06 o 4 11 0 2252.70 1818.16 383.31 o 5 11 0 2736.74 3280.60 396.75 o 6 11 0 387.86 1568.46 644.34 o 7 11 0 503.17 642.88 551.08 o 8 11 0 309.86 56.10 673.41 o 9 11 0 96.97 328.90 558.32 o 10 11 0 910.51 651.15 657.50 o 11 11 0 279.91 -654.50 898.17 o 12 11 0 44.63 1132.05 727.23 o 0 12 0 0.11 405.00 609.54 o 1 12 0 8663.21 9665.52 501.75 o 2 12 0 23.36 86.35 433.92 o 3 12 0 16382.77 16553.76 744.19 o 4 12 0 1321.36 1690.22 445.64 o 5 12 0 42.66 911.98 584.04 o 6 12 0 1921.20 1902.58 628.76 o 7 12 0 1588.52 1924.38 751.48 o 8 12 0 971.84 643.13 670.76 o 9 12 0 344.90 -965.21 1119.96 o 10 12 0 390.03 984.41 732.86 o 1 13 0 2517.31 2240.85 519.66 o 2 13 0 5426.28 5982.22 539.10 o 3 13 0 2848.21 3140.01 594.19 o 4 13 0 3252.86 2736.84 793.55 o 5 13 0 4376.95 4184.20 807.91 o 6 13 0 307.95 1270.21 735.84 o 7 13 0 2.04 -71.13 1122.08 o -21 0 1 18.53 -1057.88 1324.45 o -19 0 1 99.83 491.24 1101.88 o -17 0 1 10915.30 10482.64 1581.33 o -15 0 1 13406.52 13438.44 852.20 o -13 0 1 20801.38 20805.57 882.56 o -11 0 1 72858.31 74518.74 1631.43 o -9 0 1 48.21 135.19 189.11 o -7 0 1 49259.05 50099.57 1085.31 o -5 0 1 15828.17 16612.94 514.00 o -3 0 1 526.06 500.10 57.36 o 3 0 1 96802.06 95175.61 1907.80 o 5 0 1 167688.77 171607.73 3423.35 o 7 0 1 186.04 43.12 163.11 o 9 0 1 67065.63 67535.11 1478.27 o 11 0 1 42353.99 42529.89 1353.70 o 13 0 1 2336.32 2017.68 398.18 o 15 0 1 6614.16 5374.61 601.57 o 17 0 1 8.45 229.17 734.23 o 19 0 1 35.89 469.24 1133.30 o -20 1 1 183.13 262.40 853.85 o -19 1 1 884.40 999.25 623.43 o -18 1 1 289.25 219.18 569.95 o -17 1 1 1157.11 2147.09 897.99 o -16 1 1 3782.14 3749.17 424.12 o -15 1 1 10663.75 11547.25 502.64 o -14 1 1 508.43 953.03 281.07 o -13 1 1 26356.57 26199.90 614.94 o -12 1 1 21166.89 20562.78 514.67 o -11 1 1 6566.54 7645.24 402.54 o -10 1 1 27892.56 27456.90 572.53 o -9 1 1 57505.72 56608.17 979.24 o -8 1 1 1187.02 1286.62 164.58 o -7 1 1 15300.86 14771.32 339.05 o -6 1 1 14411.14 14109.47 306.64 o -5 1 1 7790.74 8030.77 238.18 o -4 1 1 3627.71 3891.53 149.21 o -3 1 1 17393.60 16926.92 548.13 o -2 1 1 3360.37 3503.81 184.98 o -1 1 1 430.79 463.46 33.89 o 0 1 1 1779.64 1792.34 58.11 o 1 1 1 38282.95 39401.44 531.15 o 2 1 1 863.10 971.63 77.12 o 3 1 1 35820.71 36461.72 554.10 o 4 1 1 64608.66 63984.94 1201.14 o 5 1 1 27507.54 27151.25 453.96 o 6 1 1 28989.86 29054.49 537.45 o 7 1 1 70012.66 68495.79 1135.10 o 8 1 1 10572.06 10364.55 312.72 o 9 1 1 16302.73 17019.31 417.44 o 10 1 1 34548.05 34021.98 675.98 o 11 1 1 10278.62 9688.11 366.90 o 12 1 1 15.94 -113.56 240.56 o 13 1 1 19364.21 18510.53 532.36 o 14 1 1 3612.30 3523.26 330.92 o 15 1 1 11.25 -537.87 378.73 o 16 1 1 622.56 1530.96 424.84 o 17 1 1 954.18 420.94 538.02 o 18 1 1 73.63 -964.01 738.87 o 19 1 1 460.29 627.70 1088.04 o 20 1 1 74.12 901.03 1148.22 o -20 2 1 904.95 651.65 726.56 o -19 2 1 356.21 301.89 866.35 o -18 2 1 1865.93 1406.11 593.76 o -17 2 1 259.94 344.01 534.44 o -16 2 1 1453.19 1629.92 489.92 o -15 2 1 1021.79 1519.53 372.49 o -14 2 1 30662.65 31628.10 718.83 o -13 2 1 3861.83 4138.03 312.00 o -12 2 1 15635.68 15064.94 456.24 o -11 2 1 10854.06 10716.28 384.09 o -10 2 1 60833.14 60054.04 1436.37 o -9 2 1 983.39 1218.96 197.33 o -8 2 1 95312.20 91989.59 1496.12 o -7 2 1 3238.38 3282.40 195.29 o -6 2 1 40.01 24.14 158.43 o -5 2 1 17286.09 17323.35 482.94 o -4 2 1 30555.87 30248.29 709.19 o -3 2 1 6124.39 6267.39 252.85 o -2 2 1 9166.81 9678.77 235.83 o -1 2 1 2340.25 2559.48 118.03 o 0 2 1 10506.24 10347.08 271.67 o 1 2 1 399.45 399.02 58.28 o 2 2 1 93734.73 95367.11 1359.03 o 3 2 1 10545.92 10674.34 347.02 o 4 2 1 19645.91 19774.52 442.08 o 5 2 1 7296.69 7661.25 248.93 o 6 2 1 123696.11 117708.33 1871.39 o 7 2 1 3112.00 3116.66 192.99 o 8 2 1 119296.32 118262.13 1900.32 o 9 2 1 1792.12 1535.94 190.58 o 10 2 1 7617.82 7815.50 305.99 o 11 2 1 2027.08 2017.75 237.01 o 12 2 1 34105.46 34433.12 729.68 o 13 2 1 888.49 516.67 317.92 o 14 2 1 4808.55 4689.30 351.32 o 15 2 1 1625.97 1471.35 390.82 o 16 2 1 576.09 817.84 506.90 o 17 2 1 2.74 335.60 627.42 o 18 2 1 30.57 54.40 805.95 o 19 2 1 83.33 -865.40 684.16 o 20 2 1 98.54 -628.58 758.93 o -20 3 1 61.90 -50.79 757.09 o -19 3 1 513.19 626.20 663.15 o -18 3 1 3500.97 3095.42 1111.64 o -17 3 1 3.24 -132.83 549.92 o -16 3 1 12207.25 11707.37 664.22 o -15 3 1 837.79 1165.45 383.17 o -14 3 1 14.93 -197.27 338.90 o -13 3 1 4383.35 4015.16 343.25 o -12 3 1 43588.79 43549.00 977.29 o -11 3 1 18.29 177.79 398.39 o -10 3 1 26961.00 25405.60 760.39 o -9 3 1 11242.84 11653.60 421.31 o -8 3 1 45507.79 44317.59 916.97 o -7 3 1 13108.37 12573.95 936.65 o -6 3 1 102403.40 101129.11 2148.73 o -5 3 1 74.89 90.12 213.06 o -4 3 1 441.29 143.94 152.57 o -3 3 1 5223.41 5591.64 202.09 o -2 3 1 3872.21 3788.30 171.46 o -1 3 1 3645.34 3702.72 175.52 o 0 3 1 9681.27 10180.30 264.71 o 1 3 1 2133.90 2390.29 132.29 o 2 3 1 436.73 449.21 87.32 o 3 3 1 4763.81 5267.78 173.26 o 4 3 1 116190.42 118415.91 1878.12 o 5 3 1 4850.16 4927.58 247.41 o 6 3 1 53919.83 53785.65 1226.47 o 7 3 1 40479.93 37844.48 711.98 o 8 3 1 62550.21 59191.27 1037.32 o 9 3 1 784.37 738.78 286.61 o 10 3 1 85903.41 82688.69 1414.02 o 11 3 1 4091.62 4588.16 282.94 o 12 3 1 379.13 92.28 267.95 o 13 3 1 2171.86 1865.60 305.06 o 14 3 1 4359.70 4204.35 398.44 o 15 3 1 14.30 -325.68 403.06 o 16 3 1 652.45 69.90 524.94 o 17 3 1 10.94 225.36 564.15 o 18 3 1 400.49 355.09 645.40 o 19 3 1 123.12 -98.59 701.68 o 20 3 1 178.46 -348.86 772.40 o -20 4 1 166.32 726.43 862.23 o -19 4 1 8.37 -69.66 956.15 o -18 4 1 108.93 -502.69 639.57 o -17 4 1 4785.54 4467.34 610.26 o -16 4 1 368.48 -212.46 445.59 o -15 4 1 3438.77 2803.25 415.39 o -14 4 1 2647.47 2789.56 377.64 o -13 4 1 11336.96 11947.36 510.83 o -12 4 1 1901.19 1608.40 416.12 o -11 4 1 43713.74 43723.28 1150.77 o -10 4 1 5903.71 6059.52 442.28 o -9 4 1 8817.50 8298.51 373.00 o -8 4 1 9412.43 10171.77 390.73 o -7 4 1 54601.56 53709.72 1594.82 o -6 4 1 9093.65 9536.85 433.10 o -5 4 1 36704.45 38553.25 940.58 o -4 4 1 3672.01 4485.23 336.75 o -3 4 1 1.90 -196.27 136.76 o -2 4 1 1225.99 1221.85 142.35 o -1 4 1 399.58 378.52 128.89 o 0 4 1 44.37 -9.22 124.62 o 1 4 1 5680.88 6025.34 240.75 o 2 4 1 32557.13 33720.00 797.63 o 3 4 1 71478.23 74737.41 1232.58 o 4 4 1 11141.94 11779.82 356.21 o 5 4 1 79406.30 79936.88 1432.06 o 6 4 1 12398.44 11617.36 614.78 o 7 4 1 132.44 399.11 253.55 o 8 4 1 33639.62 32998.31 765.03 o 9 4 1 55788.23 53124.79 1107.77 o 10 4 1 3171.99 3500.00 302.50 o 11 4 1 17324.48 17300.71 570.22 o 12 4 1 1933.18 1726.55 324.92 o 13 4 1 4028.41 4021.79 380.36 o 14 4 1 121.64 402.04 416.53 o 15 4 1 5873.77 6041.97 480.59 o 16 4 1 9.25 343.50 464.56 o 17 4 1 339.16 1080.20 606.83 o 18 4 1 197.50 -527.85 669.42 o 19 4 1 27.90 -265.73 736.09 o -19 5 1 960.32 1082.54 782.59 o -18 5 1 278.28 -275.30 666.54 o -17 5 1 168.45 81.88 526.14 o -16 5 1 2382.64 3043.52 706.77 o -15 5 1 14509.13 14773.90 631.51 o -14 5 1 671.04 684.59 389.74 o -13 5 1 21602.71 20886.31 698.23 o -12 5 1 829.10 504.48 404.17 o -11 5 1 1965.69 1862.46 381.33 o -10 5 1 842.21 785.52 296.56 o -9 5 1 49774.96 47802.41 1044.14 o -8 5 1 1061.48 766.15 258.87 o -7 5 1 8238.43 8675.96 612.57 o -6 5 1 4880.93 5050.62 391.80 o -5 5 1 10314.03 10688.55 371.60 o -4 5 1 10216.57 9747.67 350.67 o -3 5 1 11756.18 11733.70 462.92 o -2 5 1 2593.80 2860.17 367.90 o -1 5 1 1921.42 2510.61 186.05 o 0 5 1 72.10 66.86 256.70 o 1 5 1 14254.31 14351.91 397.06 o 2 5 1 10960.73 11907.90 428.18 o 3 5 1 75220.08 73833.37 1243.55 o 4 5 1 1576.86 1488.26 172.48 o 5 5 1 6213.69 6347.79 393.24 o 6 5 1 2170.62 2014.17 226.50 o 7 5 1 82179.80 79451.66 1546.13 o 8 5 1 1043.75 1689.95 427.09 o 9 5 1 10208.29 10782.47 515.00 o 10 5 1 3311.89 3225.60 324.17 o 11 5 1 15806.11 14565.39 758.58 o 12 5 1 482.75 564.52 342.83 o 13 5 1 20038.33 19252.85 687.37 o 14 5 1 1259.49 1119.69 417.46 o 15 5 1 70.40 -18.78 542.21 o 16 5 1 1028.51 1188.69 502.21 o 17 5 1 155.83 835.95 580.99 o 18 5 1 12.92 190.66 795.45 o 19 5 1 138.21 -981.24 995.48 o -19 6 1 7.78 1433.46 795.57 o -18 6 1 1188.10 1928.92 736.17 o -17 6 1 2192.73 2172.53 564.09 o -16 6 1 136.17 556.61 505.89 o -15 6 1 2485.45 2273.96 466.98 o -14 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