# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' SHAT54I Stoe IPDS measurement 16-Nov-01' _shelx_refln_list_code 4 _shelx_F_calc_maximum 668.25 _exptl_crystal_F_000 1992.00 _reflns_d_resolution_high 0.7524 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 9.8130 _cell_length_b 10.9387 _cell_length_c 16.3604 _cell_angle_alpha 90.000 _cell_angle_beta 102.864 _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 2812.99 3230.59 329.05 o 4 0 0 112878.08 111945.27 2228.59 o 6 0 0 22843.47 22621.97 776.31 o 8 0 0 29077.83 30033.67 843.19 o 10 0 0 1064.74 1287.08 448.17 o 12 0 0 6508.17 7490.10 795.92 o 1 1 0 28214.14 30978.21 787.58 o 2 1 0 122431.32 121255.93 1729.76 o 3 1 0 79420.51 73454.81 895.73 o 4 1 0 3876.95 3770.94 232.94 o 5 1 0 74657.18 72052.15 1556.88 o 6 1 0 1317.41 1128.34 207.13 o 7 1 0 538.38 633.19 201.48 o 8 1 0 47989.32 50545.77 989.78 o 9 1 0 56488.43 57981.77 1336.95 o 10 1 0 872.15 929.01 342.94 o 11 1 0 13.24 264.01 430.19 o 12 1 0 10572.12 10910.58 685.50 o 0 2 0 15066.30 18171.39 2350.55 o 1 2 0 1524.20 1575.79 315.28 o 2 2 0 13771.16 13808.99 453.11 o 3 2 0 10521.71 10272.54 315.01 o 4 2 0 3996.73 3603.37 243.48 o 5 2 0 58507.96 55444.60 1048.78 o 6 2 0 38810.52 36420.54 977.89 o 7 2 0 40331.93 41256.55 805.22 o 8 2 0 15411.64 16060.41 498.96 o 9 2 0 627.96 568.19 279.79 o 10 2 0 546.33 671.80 339.69 o 11 2 0 1324.68 1027.56 433.24 o 12 2 0 4966.16 4880.83 516.43 o 1 3 0 13042.98 12894.39 850.82 o 2 3 0 1136.22 1260.81 215.87 o 3 3 0 42655.50 43066.54 1127.54 o 4 3 0 74597.91 74118.71 2041.31 o 5 3 0 1.21 116.80 204.04 o 6 3 0 12.68 218.79 198.84 o 7 3 0 8749.27 9028.37 304.28 o 8 3 0 20293.38 21083.31 473.15 o 9 3 0 1906.75 1874.65 317.74 o 10 3 0 39957.59 41451.99 1398.33 o 11 3 0 26.87 570.65 424.91 o 12 3 0 1757.32 851.26 544.16 o 0 4 0 27547.94 30474.43 3719.69 o 1 4 0 22247.11 20019.01 1369.07 o 2 4 0 125474.90 123767.98 5556.21 o 3 4 0 210.20 395.66 249.70 o 4 4 0 30331.83 29749.25 1028.88 o 5 4 0 5129.20 4929.30 246.14 o 6 4 0 4374.20 4140.08 221.00 o 7 4 0 11097.78 11204.58 317.60 o 8 4 0 1291.24 1472.21 261.65 o 9 4 0 335.18 319.65 341.67 o 10 4 0 7462.53 7685.61 396.98 o 11 4 0 21322.87 20787.08 606.59 o 12 4 0 26376.05 24331.17 1017.49 o 1 5 0 86144.30 82742.88 4753.17 o 2 5 0 63544.46 63006.81 2671.36 o 3 5 0 6317.84 6315.89 290.70 o 4 5 0 57417.38 55552.99 1603.15 o 5 5 0 6039.56 5722.11 247.89 o 6 5 0 61038.70 64092.29 1875.94 o 7 5 0 4423.65 4530.77 296.16 o 8 5 0 2577.91 2413.39 280.64 o 9 5 0 11588.30 11652.34 381.31 o 10 5 0 114713.36 117831.30 3382.39 o 11 5 0 678.81 829.51 539.10 o 0 6 0 12146.03 12798.93 1603.23 o 1 6 0 7198.78 6972.09 434.59 o 2 6 0 17489.30 17884.02 965.84 o 3 6 0 13347.21 12783.14 521.00 o 4 6 0 97125.64 92051.15 3388.68 o 5 6 0 64918.43 64442.07 2413.85 o 6 6 0 39845.12 39620.27 1325.43 o 7 6 0 84430.32 83617.13 2527.27 o 8 6 0 57973.68 58803.87 1792.87 o 9 6 0 1973.48 1621.11 340.84 o 10 6 0 2846.60 2680.36 429.12 o 11 6 0 1372.41 1359.65 527.04 o 1 7 0 2349.97 2298.09 351.26 o 2 7 0 8253.90 8084.90 535.47 o 3 7 0 20104.67 20511.95 1112.19 o 4 7 0 1648.89 1828.74 344.29 o 5 7 0 104906.95 101776.49 4033.16 o 6 7 0 19092.37 17640.01 728.17 o 7 7 0 256.52 206.61 336.11 o 8 7 0 2955.07 2992.93 347.43 o 9 7 0 48433.65 47115.39 1751.07 o 10 7 0 71.63 267.19 514.77 o 11 7 0 645.44 762.86 649.72 o 0 8 0 165749.33 166509.66 18047.11 o 1 8 0 7494.41 7373.61 552.23 o 2 8 0 10359.47 10925.05 744.12 o 3 8 0 745.38 717.94 354.35 o 4 8 0 15604.45 15515.15 701.74 o 5 8 0 2415.44 2206.69 349.33 o 6 8 0 13638.69 13033.03 418.60 o 7 8 0 1696.32 1786.93 353.65 o 8 8 0 26.84 48.47 415.63 o 9 8 0 27860.21 28022.34 1088.99 o 10 8 0 5760.68 4492.75 549.38 o 1 9 0 4142.92 4599.91 426.76 o 2 9 0 4952.96 5277.35 444.28 o 3 9 0 19306.31 19135.40 948.54 o 4 9 0 7979.58 7627.09 375.67 o 5 9 0 563.54 557.59 375.80 o 6 9 0 12779.93 13460.68 718.19 o 7 9 0 66.82 242.44 364.71 o 8 9 0 20669.36 20303.50 833.41 o 9 9 0 43.79 218.31 532.86 o 0 10 0 70525.84 75496.77 7771.09 o 1 10 0 956.59 1137.80 379.18 o 2 10 0 4747.20 5206.95 412.03 o 3 10 0 60784.50 63455.64 2955.85 o 4 10 0 21562.69 22510.89 963.86 o 5 10 0 2997.46 2746.26 397.11 o 6 10 0 3187.18 3422.16 476.50 o 7 10 0 52.70 227.50 452.87 o 8 10 0 49.17 510.60 610.70 o 9 10 0 13893.30 11571.42 737.48 o 1 11 0 404.54 454.66 474.61 o 2 11 0 74647.77 79671.95 3896.66 o 3 11 0 26851.61 28522.00 1555.56 o 4 11 0 12368.85 12348.76 566.46 o 5 11 0 1516.32 1392.26 556.45 o 6 11 0 38487.01 38614.71 1929.28 o 7 11 0 1553.12 1222.98 573.18 o 8 11 0 3981.66 2998.62 665.11 o 0 12 0 30.73 118.49 727.27 o 1 12 0 37012.17 40790.32 2452.57 o 2 12 0 3114.90 3470.65 613.37 o 3 12 0 9673.92 9577.53 607.26 o 4 12 0 72376.81 74205.67 3802.53 o 5 12 0 8207.87 8506.15 600.85 o 6 12 0 10.66 181.61 601.08 o 7 12 0 654.30 600.85 847.85 o 1 13 0 50874.64 55169.09 2954.37 o 2 13 0 12085.21 12360.74 625.17 o 3 13 0 3350.58 3287.76 738.83 o 4 13 0 21872.43 22756.25 1257.13 o 5 13 0 348.73 686.72 810.89 o 0 14 0 2927.52 2742.34 1191.96 o 1 14 0 136.40 220.89 698.45 o 2 14 0 1550.60 1577.31 729.74 o 3 14 0 3118.67 2457.80 874.66 o -11 0 1 68989.94 73436.08 3147.18 o -9 0 1 60583.00 63077.25 1736.97 o -7 0 1 70252.45 70038.45 1466.21 o -5 0 1 73325.88 74302.06 1027.48 o -3 0 1 107765.06 101010.40 2266.91 o -1 0 1 20443.74 21204.74 1871.53 o 1 0 1 21770.76 21482.19 753.89 o 3 0 1 582.77 667.67 227.72 o 5 0 1 14347.41 13816.05 518.28 o 7 0 1 45665.70 44997.96 952.36 o 9 0 1 51828.47 52843.07 1996.90 o 11 0 1 18203.62 19428.98 929.86 o -12 1 1 8183.76 8817.33 565.03 o -11 1 1 9570.59 10149.91 457.30 o -10 1 1 20551.04 21717.41 949.03 o -9 1 1 660.02 796.86 266.63 o -8 1 1 18596.40 18978.09 350.97 o -7 1 1 10870.09 10525.34 257.54 o -6 1 1 147449.03 146540.52 1946.04 o -5 1 1 131791.92 131439.17 2207.11 o -4 1 1 32324.83 32284.43 482.63 o -3 1 1 120604.95 114525.26 1507.88 o -2 1 1 4149.11 4237.85 279.76 o -1 1 1 71612.94 73790.44 2411.20 o 0 1 1 9484.74 7356.41 1704.30 o 1 1 1 19125.24 20067.35 542.36 o 2 1 1 38286.32 37077.70 707.95 o 3 1 1 377.45 762.61 161.70 o 4 1 1 15961.45 15650.79 300.07 o 5 1 1 166.41 445.36 197.02 o 6 1 1 33128.72 32049.35 339.68 o 7 1 1 47939.04 48751.47 978.61 o 8 1 1 13540.97 13513.64 297.93 o 9 1 1 13661.40 13559.82 476.28 o 10 1 1 8839.96 9418.47 356.35 o 11 1 1 60629.22 66416.44 2257.68 o 12 1 1 2977.81 2569.90 549.53 o -12 2 1 13303.87 12986.20 534.74 o -11 2 1 3139.55 2648.83 460.11 o -10 2 1 57781.61 61252.66 1710.14 o -9 2 1 9589.86 9687.92 289.76 o -8 2 1 13786.48 13904.19 341.58 o -7 2 1 17872.45 17511.26 348.97 o -6 2 1 30287.68 29580.72 821.65 o -5 2 1 60084.12 58031.88 1112.32 o -4 2 1 224.02 428.56 222.09 o -3 2 1 35661.47 33702.34 986.13 o -2 2 1 3244.32 2839.93 252.64 o -1 2 1 157796.33 168758.05 8951.63 o 0 2 1 8036.67 9406.32 828.30 o 1 2 1 102.93 266.34 280.96 o 2 2 1 236113.64 236784.66 7330.61 o 3 2 1 143499.42 143369.66 2986.43 o 4 2 1 49541.52 48074.79 677.96 o 5 2 1 31.14 212.17 200.15 o 6 2 1 22726.99 21904.88 479.20 o 7 2 1 7812.44 7937.43 275.32 o 8 2 1 1497.34 1589.92 251.00 o 9 2 1 11878.53 12367.37 384.74 o 10 2 1 19570.42 20123.25 583.52 o 11 2 1 133.73 417.61 410.50 o 12 2 1 4124.83 3155.10 577.42 o -12 3 1 12421.60 11967.93 529.13 o -11 3 1 2850.25 2860.90 437.71 o -10 3 1 3553.18 3589.17 334.82 o -9 3 1 4788.09 4838.43 327.38 o -8 3 1 58425.53 59971.05 1475.71 o -7 3 1 26607.14 27245.44 603.99 o -6 3 1 1926.63 1750.96 215.37 o -5 3 1 66072.83 66464.58 1653.86 o -4 3 1 50469.21 51726.54 1394.17 o -3 3 1 8561.02 8420.79 324.24 o -2 3 1 171419.05 162493.67 8796.75 o -1 3 1 49075.23 49259.86 2969.95 o 0 3 1 75788.38 78170.16 6217.08 o 1 3 1 48059.13 46268.71 2262.72 o 2 3 1 13976.03 13345.70 548.32 o 3 3 1 10451.34 10172.04 310.48 o 4 3 1 65638.29 63867.50 1487.77 o 5 3 1 83295.40 81506.38 2040.57 o 6 3 1 1015.78 1103.59 206.29 o 7 3 1 19676.35 20402.82 661.71 o 8 3 1 21862.81 21804.10 546.20 o 9 3 1 1426.30 1591.38 317.00 o 10 3 1 673.98 484.64 327.84 o 11 3 1 5180.12 5067.72 445.92 o 12 3 1 53307.78 53285.11 2013.56 o -12 4 1 6108.39 4528.63 606.77 o -11 4 1 1132.09 837.97 433.33 o -10 4 1 3242.72 3052.98 352.54 o -9 4 1 9472.07 10025.43 360.99 o -8 4 1 1799.42 1756.30 251.84 o -7 4 1 62402.81 63555.43 1567.90 o -6 4 1 26392.50 25961.30 733.48 o -5 4 1 56141.94 56227.75 1027.08 o -4 4 1 33944.75 32652.20 981.08 o -3 4 1 60908.09 59681.02 2337.88 o -2 4 1 14955.60 14571.43 760.05 o -1 4 1 920.34 1009.69 326.59 o 0 4 1 7650.74 7685.34 563.14 o 1 4 1 66712.22 68111.63 4088.69 o 2 4 1 840.58 909.39 293.06 o 3 4 1 53958.71 54071.30 2473.57 o 4 4 1 3707.66 3612.26 239.03 o 5 4 1 202698.00 196243.08 4867.90 o 6 4 1 190.28 308.81 201.44 o 7 4 1 193543.20 198242.50 3882.88 o 8 4 1 2293.84 2292.15 266.12 o 9 4 1 85530.47 89280.38 2602.53 o 10 4 1 1379.79 1427.29 415.03 o 11 4 1 634.86 527.13 525.76 o 12 4 1 1701.63 1880.36 878.92 o -12 5 1 58.75 1697.10 1662.58 o -11 5 1 352.70 487.17 534.33 o -10 5 1 24989.47 26340.32 775.99 o -9 5 1 350.58 244.05 358.16 o -8 5 1 15564.63 15085.89 534.98 o -7 5 1 4042.63 4326.06 289.28 o -6 5 1 14121.79 14380.69 329.50 o -5 5 1 14972.46 14703.79 407.16 o -4 5 1 36030.50 35400.98 1139.87 o -3 5 1 11818.96 11644.46 555.09 o -2 5 1 87066.38 85277.97 4556.86 o -1 5 1 235792.77 230641.02 14347.26 o 0 5 1 34620.05 35405.96 2323.98 o 1 5 1 39702.05 37293.84 2304.02 o 2 5 1 2077.37 2108.23 318.03 o 3 5 1 22335.38 22285.52 982.86 o 4 5 1 25867.15 25912.08 799.36 o 5 5 1 62780.27 60859.34 2213.78 o 6 5 1 1925.63 2024.12 273.05 o 7 5 1 29873.50 30472.08 679.91 o 8 5 1 6038.96 6175.98 342.29 o 9 5 1 1925.90 2156.80 353.29 o 10 5 1 11805.57 11970.26 451.20 o 11 5 1 13146.99 13192.78 660.02 o -11 6 1 10459.11 9243.78 547.12 o -10 6 1 48621.54 49542.57 1946.47 o -9 6 1 4298.06 4060.10 352.35 o -8 6 1 7139.32 7071.78 355.58 o -7 6 1 1037.83 1148.93 265.87 o -6 6 1 13261.20 12901.85 400.42 o -5 6 1 13137.42 13346.84 468.73 o -4 6 1 59023.97 58308.75 2106.92 o -3 6 1 9947.67 9746.82 398.66 o -2 6 1 2286.11 2316.65 335.34 o -1 6 1 48351.61 47787.26 3234.58 o 0 6 1 247.00 410.29 402.16 o 1 6 1 82793.23 79430.95 5137.33 o 2 6 1 5459.16 5647.41 353.02 o 3 6 1 1966.06 2177.25 269.38 o 4 6 1 59598.96 59486.79 2526.83 o 5 6 1 61644.74 62666.53 2491.29 o 6 6 1 2215.97 2320.10 270.41 o 7 6 1 9182.67 9127.02 338.73 o 8 6 1 11183.18 11280.77 533.11 o 9 6 1 3565.50 3499.03 368.24 o 10 6 1 11.44 101.82 437.00 o 11 6 1 23.35 108.77 540.59 o -11 7 1 22242.71 19593.22 1043.84 o -10 7 1 5706.21 5439.85 497.96 o -9 7 1 592.20 697.07 404.51 o -8 7 1 33798.68 34051.55 1182.63 o -7 7 1 4664.40 4529.94 379.83 o -6 7 1 39397.42 38046.11 1481.30 o -5 7 1 25535.89 24544.72 1006.05 o -4 7 1 15092.63 15000.83 455.60 o -3 7 1 431.80 518.68 275.91 o -2 7 1 25540.01 24673.71 1367.84 o -1 7 1 398.36 483.31 372.47 o 0 7 1 6078.58 6144.77 480.35 o 1 7 1 6885.51 6478.99 471.10 o 2 7 1 56942.78 56804.10 2712.48 o 3 7 1 146920.16 142182.00 6378.92 o 4 7 1 16668.97 16457.58 772.09 o 5 7 1 1430.48 1127.69 289.95 o 6 7 1 1017.07 1057.22 270.03 o 7 7 1 4540.26 4829.30 349.27 o 8 7 1 876.62 777.01 338.43 o 9 7 1 34153.59 34721.93 1413.50 o 10 7 1 3030.52 3145.06 521.59 o -10 8 1 17935.34 17745.61 753.66 o -9 8 1 33961.23 33424.96 1823.48 o -8 8 1 4638.21 4207.64 387.56 o -7 8 1 9447.65 9179.25 383.39 o -6 8 1 22728.38 22124.13 798.18 o -5 8 1 22974.15 22348.71 947.70 o -4 8 1 5714.47 5748.68 346.97 o -3 8 1 72684.38 74043.82 3507.64 o -2 8 1 46953.93 46537.20 2632.58 o -1 8 1 9220.03 8984.41 712.27 o 0 8 1 1506.49 1418.34 353.31 o 1 8 1 54024.17 51937.75 3829.97 o 2 8 1 25458.31 26944.36 1493.34 o 3 8 1 3871.34 3975.75 369.86 o 4 8 1 1499.06 1462.41 310.01 o 5 8 1 20760.67 20196.66 1026.56 o 6 8 1 44839.69 45212.58 1657.42 o 7 8 1 317.06 289.08 345.53 o 8 8 1 455.78 564.32 417.68 o 9 8 1 1081.51 870.92 420.94 o 10 8 1 5780.71 4381.01 525.26 o -10 9 1 4136.73 3306.42 756.61 o -9 9 1 504.82 309.51 533.45 o -8 9 1 3810.58 3460.94 445.65 o -7 9 1 31535.88 30388.09 1112.36 o -6 9 1 51227.79 51008.52 2270.05 o -5 9 1 9531.84 9527.40 462.07 o -4 9 1 1009.32 801.66 341.64 o -3 9 1 59155.65 57949.67 2911.06 o -2 9 1 8625.95 8511.82 424.24 o -1 9 1 32885.96 33899.19 1864.35 o 0 9 1 7049.51 7558.78 556.10 o 1 9 1 16516.04 17086.49 1001.63 o 2 9 1 924.44 818.43 395.32 o 3 9 1 169.05 402.89 329.78 o 4 9 1 20882.56 21187.31 1008.77 o 5 9 1 17645.77 18551.29 797.67 o 6 9 1 125.43 185.12 383.41 o 7 9 1 52349.01 53150.14 2416.64 o 8 9 1 38754.27 38118.11 1778.63 o 9 9 1 621.39 540.27 506.16 o -9 10 1 237.35 481.58 626.03 o -8 10 1 204.99 380.57 552.40 o -7 10 1 11110.51 10980.85 583.05 o -6 10 1 1208.03 1050.72 384.98 o -5 10 1 4287.76 4390.12 459.30 o -4 10 1 2681.11 2754.03 427.68 o -3 10 1 8165.06 8581.17 511.13 o -2 10 1 1052.37 940.73 397.54 o -1 10 1 64988.91 66769.57 3903.06 o 0 10 1 44173.54 46461.30 2920.17 o 1 10 1 3539.89 3550.51 436.76 o 2 10 1 70334.29 70760.98 4309.73 o 3 10 1 16268.25 17513.90 928.99 o 4 10 1 79.75 242.09 393.64 o 5 10 1 5967.43 6289.39 428.20 o 6 10 1 7012.04 7089.16 486.28 o 7 10 1 803.53 937.79 453.21 o 8 10 1 1046.37 958.49 538.32 o 9 10 1 27159.55 20752.49 2769.12 o -8 11 1 6426.48 5227.43 643.15 o -7 11 1 2446.88 2205.04 571.71 o -6 11 1 8986.20 8587.67 523.76 o -5 11 1 20794.21 21794.46 1074.10 o -4 11 1 5109.65 5193.82 488.40 o -3 11 1 1380.06 1565.03 469.42 o -2 11 1 19623.64 21348.15 1423.69 o -1 11 1 3930.67 4088.53 519.29 o 0 11 1 23207.68 23997.21 1355.88 o 1 11 1 4264.15 4581.94 543.04 o 2 11 1 10088.29 10382.05 587.57 o 3 11 1 22614.82 23516.13 1288.00 o 4 11 1 14.23 272.35 478.01 o 5 11 1 32949.53 33928.66 1365.69 o 6 11 1 2413.11 2486.64 517.74 o 7 11 1 1172.74 998.77 642.16 o 8 11 1 60.45 256.42 685.00 o -7 12 1 23756.68 21237.50 1309.41 o -6 12 1 16796.69 17231.05 1021.85 o -5 12 1 23367.70 23713.46 1208.67 o -4 12 1 7431.40 7570.14 574.80 o -3 12 1 454.31 514.91 530.03 o -2 12 1 158.73 235.91 590.72 o -1 12 1 30557.34 32815.54 1981.26 o 0 12 1 8768.50 8762.90 508.58 o 1 12 1 1417.56 1704.18 565.80 o 2 12 1 1516.45 1753.60 544.31 o 3 12 1 1271.37 1040.33 540.18 o 4 12 1 15321.11 15253.22 819.72 o 5 12 1 968.80 769.12 725.20 o 6 12 1 6902.42 6039.71 630.16 o -5 13 1 642.70 625.99 639.43 o -4 13 1 39543.57 42083.29 2211.72 o -3 13 1 8453.94 9080.77 728.14 o -2 13 1 3664.14 3681.26 642.69 o -1 13 1 62.53 153.28 646.84 o 0 13 1 18.34 25.94 656.55 o 1 13 1 27724.65 29976.27 1699.06 o 2 13 1 5678.50 5942.28 645.91 o 3 13 1 548.26 729.27 671.28 o 4 13 1 383.27 362.09 656.74 o 5 13 1 771.38 923.95 743.61 o -3 14 1 154.76 480.83 881.74 o -2 14 1 52915.70 55004.11 2992.57 o -1 14 1 11.31 26.87 739.21 o 0 14 1 3149.04 2960.82 673.19 o 1 14 1 14976.90 15494.92 904.13 o 2 14 1 17.95 223.87 822.06 o 3 14 1 1708.53 1117.09 1540.31 o -12 0 2 1470.22 957.17 770.35 o -10 0 2 11960.13 12858.32 541.64 o -8 0 2 63427.18 66328.22 1883.13 o -6 0 2 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