# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_fr1096 _shelx_title ' june13 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 569.81 _exptl_crystal_F_000 2160.00 _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 176772.44 149342.11 505.31 o 4 0 0 9531.44 9986.03 161.00 o 6 0 0 1152.45 1385.27 157.94 o 8 0 0 31481.15 31765.51 397.07 o 10 0 0 93633.98 95584.99 787.13 o 12 0 0 105066.61 106321.41 934.26 o 14 0 0 14882.69 14472.84 418.68 o 16 0 0 19777.24 21156.56 522.38 o 18 0 0 15015.67 15003.11 536.89 o 20 0 0 12330.21 13897.05 525.60 o 22 0 0 3105.86 3463.83 434.43 o 24 0 0 10445.93 11981.55 597.91 o 26 0 0 27.78 -47.66 445.71 o 1 1 0 50.29 -20.95 7.35 o 3 1 0 13151.86 14650.53 109.20 o 5 1 0 117943.82 124641.59 3398.26 o 7 1 0 3446.41 3798.17 120.32 o 9 1 0 74.81 66.99 99.29 o 11 1 0 224.91 293.70 131.64 o 13 1 0 3153.66 2728.31 178.71 o 15 1 0 1853.97 2236.24 192.31 o 17 1 0 770.39 677.34 209.73 o 19 1 0 1732.73 1647.79 240.64 o 21 1 0 364.96 399.66 259.04 o 23 1 0 281.14 161.72 355.80 o 25 1 0 150.64 10.67 310.55 o 27 1 0 94.20 219.26 340.07 o 0 2 0 243920.69 243433.92 565.56 o 2 2 0 10848.02 13571.98 138.17 o 4 2 0 14700.52 17303.07 209.83 o 6 2 0 26117.86 27460.78 322.35 o 8 2 0 79211.81 83661.88 641.77 o 10 2 0 73493.52 69744.74 673.99 o 12 2 0 98276.00 91576.62 868.49 o 14 2 0 12274.85 11219.56 391.25 o 16 2 0 5155.85 4755.82 326.71 o 18 2 0 4777.22 5266.26 384.65 o 20 2 0 7008.16 6514.97 454.05 o 22 2 0 3827.00 4139.02 447.51 o 24 2 0 7752.95 9303.13 567.76 o 26 2 0 101.78 16.32 435.42 o 1 3 0 2847.52 2826.99 54.59 o 3 3 0 9294.48 9896.26 165.43 o 5 3 0 44585.91 48275.14 383.69 o 7 3 0 91110.70 95590.12 636.87 o 9 3 0 51.27 82.88 149.43 o 11 3 0 144.16 214.29 179.08 o 13 3 0 3526.65 3549.87 266.61 o 15 3 0 5292.10 4587.66 325.07 o 17 3 0 11760.86 11540.29 447.57 o 19 3 0 9819.30 9695.27 462.69 o 21 3 0 360.35 412.72 369.35 o 23 3 0 791.04 1263.78 405.94 o 25 3 0 815.08 1244.00 414.52 o 27 3 0 970.60 508.19 481.99 o 0 4 0 324687.53 324661.81 878.20 o 2 4 0 39911.89 43117.11 298.04 o 4 4 0 495.77 599.95 122.91 o 6 4 0 788.61 697.27 127.25 o 8 4 0 29342.37 32340.11 406.41 o 10 4 0 51788.97 51035.35 584.52 o 12 4 0 38557.84 37007.49 560.05 o 14 4 0 5717.72 5783.83 311.00 o 16 4 0 2976.16 3045.63 308.95 o 18 4 0 7840.75 7617.79 419.90 o 20 4 0 3119.53 2998.75 386.73 o 22 4 0 2683.90 3022.56 404.64 o 24 4 0 3027.94 3339.31 468.32 o 26 4 0 6.84 231.01 451.71 o 1 5 0 7525.60 7288.97 106.90 o 3 5 0 11167.11 11705.35 192.82 o 5 5 0 90325.20 93953.69 581.71 o 7 5 0 91917.41 95422.81 666.36 o 9 5 0 1370.47 1134.37 174.58 o 11 5 0 120.20 198.40 191.96 o 13 5 0 25091.05 24323.61 499.91 o 15 5 0 13380.09 12361.75 436.18 o 17 5 0 19243.01 17753.45 518.76 o 19 5 0 10021.56 8527.02 457.04 o 21 5 0 411.63 243.95 341.44 o 23 5 0 5393.02 5190.33 479.25 o 25 5 0 1746.45 2054.64 467.57 o 0 6 0 62467.14 65405.16 422.96 o 2 6 0 13772.19 13732.66 216.81 o 4 6 0 18.05 106.49 114.22 o 6 6 0 2612.21 2779.94 169.71 o 8 6 0 768.68 395.36 168.46 o 10 6 0 7254.09 6964.65 277.10 o 12 6 0 8375.99 7984.16 321.25 o 14 6 0 6239.23 6319.78 347.26 o 16 6 0 207.30 16.32 287.73 o 18 6 0 1617.50 1710.66 343.85 o 20 6 0 721.53 913.68 332.48 o 22 6 0 1580.83 1766.25 393.22 o 24 6 0 2506.60 2148.31 433.79 o 26 6 0 158.44 565.54 438.00 o 1 7 0 810.27 771.36 82.06 o 3 7 0 58207.65 58336.59 466.68 o 5 7 0 130778.36 132424.50 785.53 o 7 7 0 78639.66 78908.42 658.88 o 9 7 0 1653.57 1635.46 204.70 o 11 7 0 2030.16 2263.68 236.13 o 13 7 0 14271.80 13598.33 415.77 o 15 7 0 13188.16 12428.17 460.56 o 17 7 0 24106.23 22487.54 593.65 o 19 7 0 11143.90 9860.64 486.61 o 21 7 0 50.72 51.10 330.63 o 23 7 0 6000.20 6055.90 487.97 o 25 7 0 955.70 894.82 460.94 o 0 8 0 4744.39 5282.45 187.36 o 2 8 0 5090.73 5290.01 186.55 o 4 8 0 683.79 664.31 150.82 o 6 8 0 7214.83 7886.59 250.82 o 8 8 0 2676.66 2455.60 219.52 o 10 8 0 1414.35 1572.96 224.40 o 12 8 0 960.38 1036.00 243.21 o 14 8 0 539.68 521.04 265.03 o 16 8 0 30.65 39.93 294.13 o 18 8 0 726.84 451.91 359.55 o 20 8 0 130.33 234.89 314.33 o 22 8 0 574.12 507.68 381.84 o 24 8 0 821.07 939.87 434.28 o 1 9 0 2280.67 2449.50 121.85 o 3 9 0 23826.71 23238.60 355.91 o 5 9 0 148520.06 148361.08 939.79 o 7 9 0 82184.80 82218.70 745.53 o 9 9 0 8011.02 7427.33 315.92 o 11 9 0 2977.08 3144.08 271.55 o 13 9 0 9442.86 9600.04 395.45 o 15 9 0 11848.00 11892.94 471.56 o 17 9 0 20031.61 19660.89 603.47 o 19 9 0 10750.20 11019.55 517.89 o 21 9 0 18.32 -223.28 360.26 o 23 9 0 3587.66 3273.35 453.80 o 25 9 0 1134.12 853.21 460.97 o 0 10 0 30072.41 29332.99 409.39 o 2 10 0 18593.22 18887.44 342.30 o 4 10 0 347.30 279.19 170.09 o 6 10 0 593.26 427.88 198.47 o 8 10 0 1788.14 1854.98 239.50 o 10 10 0 9999.08 9899.87 367.22 o 12 10 0 2168.27 2325.56 284.24 o 14 10 0 1067.23 873.53 299.05 o 16 10 0 699.35 676.99 315.73 o 18 10 0 2549.32 2417.00 379.25 o 20 10 0 67.65 -74.29 366.71 o 22 10 0 490.56 -12.88 416.17 o 24 10 0 136.22 -197.96 424.26 o 1 11 0 395.04 361.31 124.37 o 3 11 0 11405.31 10474.19 309.45 o 5 11 0 69818.91 66702.18 696.63 o 7 11 0 46768.15 46444.75 619.01 o 9 11 0 78.18 -153.73 243.47 o 11 11 0 3737.51 3268.52 312.52 o 13 11 0 3111.57 3405.26 344.18 o 15 11 0 7786.19 8165.71 430.50 o 17 11 0 14117.21 13716.93 563.88 o 19 11 0 4606.71 5239.96 444.20 o 21 11 0 510.37 362.49 404.58 o 23 11 0 1675.54 1600.29 470.55 o 0 12 0 47583.67 45441.51 571.34 o 2 12 0 31781.85 31887.04 500.90 o 4 12 0 509.34 591.49 214.34 o 6 12 0 5333.44 5365.21 303.02 o 8 12 0 1744.89 1941.02 262.67 o 10 12 0 20171.46 19812.32 504.66 o 12 12 0 13165.13 13620.06 458.86 o 14 12 0 1826.29 1715.94 339.15 o 16 12 0 2418.80 1962.34 363.75 o 18 12 0 2644.64 2631.48 403.32 o 20 12 0 717.85 698.00 411.93 o 22 12 0 1190.06 969.24 429.20 o 1 13 0 276.91 257.29 156.52 o 3 13 0 7264.26 6196.81 311.61 o 5 13 0 14028.18 14582.76 403.62 o 7 13 0 4248.65 4280.61 311.76 o 9 13 0 29.49 -24.90 267.08 o 11 13 0 710.85 687.74 297.69 o 13 13 0 3880.47 4049.16 370.53 o 15 13 0 1942.15 1999.20 392.02 o 17 13 0 2262.45 2708.32 408.40 o 19 13 0 2323.69 2282.23 438.91 o 21 13 0 36.11 -162.31 395.90 o 0 14 0 38775.64 37914.67 596.80 o 2 14 0 7207.62 8009.43 339.98 o 4 14 0 830.19 653.88 260.78 o 6 14 0 808.43 952.01 270.65 o 8 14 0 5539.82 5778.62 369.67 o 10 14 0 19802.56 20557.74 552.14 o 12 14 0 10683.47 11612.26 487.71 o 14 14 0 2545.76 2403.15 362.47 o 16 14 0 594.90 779.57 379.69 o 18 14 0 2510.35 2634.10 437.66 o 20 14 0 556.51 668.73 449.25 o 1 15 0 108.76 131.56 182.62 o 3 15 0 641.56 612.12 271.05 o 5 15 0 3261.69 3022.45 320.96 o 7 15 0 7051.72 7544.51 387.21 o 9 15 0 79.18 2.15 307.88 o 11 15 0 3.55 -84.59 311.73 o 13 15 0 190.03 -46.38 338.39 o 15 15 0 36.08 553.49 358.54 o 17 15 0 862.76 673.56 407.23 o 19 15 0 815.00 1009.01 432.56 o 0 16 0 35641.91 38027.88 670.33 o 2 16 0 18923.09 19436.53 515.81 o 4 16 0 1401.16 1409.11 306.40 o 6 16 0 425.37 400.28 295.49 o 8 16 0 3603.82 3450.60 367.43 o 10 16 0 7307.08 7615.09 438.41 o 12 16 0 12432.28 12597.40 533.73 o 14 16 0 1909.97 2008.02 393.27 o 16 16 0 715.65 831.58 421.80 o 18 16 0 2162.64 1591.19 474.52 o 1 17 0 29.20 70.89 211.25 o 3 17 0 443.01 423.91 306.23 o 5 17 0 199.45 404.52 313.91 o 7 17 0 264.75 42.52 322.51 o 9 17 0 51.82 -63.12 347.81 o 11 17 0 580.21 495.23 374.96 o 13 17 0 151.92 -23.19 379.60 o 15 17 0 10.86 -53.67 397.18 o 17 17 0 26.01 210.40 415.65 o 0 18 0 17974.15 18363.22 560.97 o 2 18 0 4702.96 4654.62 393.45 o 4 18 0 21.14 -39.50 312.60 o 6 18 0 63.23 48.52 326.77 o 8 18 0 1340.00 1153.26 366.09 o 10 18 0 6556.04 6624.24 499.72 o 12 18 0 8326.08 8669.37 535.02 o 14 18 0 1949.69 2029.85 423.76 o 1 19 0 40.16 155.54 263.43 o 3 19 0 1283.68 1069.87 351.04 o 5 19 0 2678.95 2698.46 396.43 o 7 19 0 2306.47 2495.43 397.64 o 9 19 0 187.08 425.13 390.35 o 11 19 0 388.74 444.92 407.56 o 13 19 0 848.18 596.22 436.43 o 0 20 0 6826.37 7172.36 467.88 o 2 20 0 1444.60 1464.81 403.05 o 4 20 0 33.38 161.02 389.46 o 6 20 0 1.03 -120.66 373.13 o 8 20 0 82.78 33.49 399.34 o 10 20 0 2903.74 2533.34 494.46 o 1 21 0 28.39 91.41 277.44 o 3 21 0 1102.73 1233.40 411.99 o 5 21 0 4599.88 5175.71 499.15 o -27 1 1 223.26 69.93 329.73 o -25 1 1 1310.29 1516.55 312.02 o -23 1 1 5015.41 5012.08 441.12 o -21 1 1 3927.49 3984.33 297.61 o -19 1 1 5375.85 5493.75 283.67 o -17 1 1 30.95 59.69 178.76 o -15 1 1 162.12 96.29 154.50 o -13 1 1 34361.98 32904.45 1170.30 o -11 1 1 42209.61 40064.84 1646.40 o -9 1 1 10518.58 10241.49 219.05 o -7 1 1 1375.37 1316.34 97.09 o -5 1 1 61660.00 67445.10 464.30 o -3 1 1 1803.57 2304.84 45.83 o -1 1 1 113560.00 115173.64 1662.34 o 1 1 1 132487.55 133498.72 2232.82 o 3 1 1 24405.99 24630.80 836.43 o 5 1 1 51055.16 52403.95 2209.71 o 7 1 1 30382.37 30479.28 716.82 o 9 1 1 43315.78 41863.20 359.29 o 11 1 1 99552.88 99897.05 621.51 o 13 1 1 29553.01 30522.15 389.93 o 15 1 1 3940.87 4089.24 233.53 o 17 1 1 26257.07 26871.86 457.83 o 19 1 1 25524.56 25812.64 488.33 o 21 1 1 9741.04 11595.25 394.69 o 23 1 1 3554.25 3498.13 340.81 o 25 1 1 274.49 -4.35 326.34 o -28 2 1 126.85 -128.39 462.04 o -26 2 1 61.67 268.37 418.23 o -24 2 1 77.28 311.32 378.73 o -22 2 1 895.46 955.87 384.07 o -20 2 1 349.94 398.13 308.36 o -18 2 1 2372.26 2223.52 325.14 o -16 2 1 1560.75 1159.43 256.65 o -14 2 1 1032.28 927.44 217.89 o -12 2 1 2.44 -96.18 187.21 o -10 2 1 16.33 -8.16 149.00 o -8 2 1 31155.85 32358.43 381.33 o -6 2 1 74139.07 81663.41 497.37 o -4 2 1 49447.72 52041.57 309.61 o -2 2 1 889.99 965.95 51.68 o 0 2 1 8025.92 8611.57 460.33 o 2 2 1 3653.39 3911.24 115.34 o 4 2 1 19693.86 23050.81 283.71 o 6 2 1 48604.55 51475.77 474.46 o 8 2 1 46.25 110.79 163.18 o 10 2 1 8504.42 8112.68 296.30 o 12 2 1 4471.11 4627.47 282.80 o 14 2 1 5356.89 5369.20 332.45 o 16 2 1 4505.01 4836.79 361.82 o 18 2 1 3774.64 3427.38 388.23 o 20 2 1 67.81 -92.75 354.26 o 22 2 1 1000.43 522.84 419.30 o 24 2 1 992.80 1557.72 459.24 o 26 2 1 72.73 -95.76 461.60 o -27 3 1 187.68 343.54 437.15 o -25 3 1 1170.24 1132.10 407.73 o -23 3 1 2489.17 2557.01 391.27 o -21 3 1 1480.91 1416.49 336.50 o -19 3 1 6092.26 5809.94 394.43 o -17 3 1 475.22 378.42 259.01 o -15 3 1 82.56 -108.64 220.29 o -13 3 1 15838.22 15122.51 393.28 o -11 3 1 33846.44 32230.44 475.60 o -9 3 1 2831.30 2807.81 174.52 o -7 3 1 1597.99 2017.45 138.17 o -5 3 1 36902.90 40991.29 321.14 o -3 3 1 17591.02 18066.04 179.24 o -1 3 1 24039.86 24562.23 389.98 o 1 3 1 46415.73 48966.19 1468.18 o 3 3 1 36751.89 38464.48 336.41 o 5 3 1 30483.91 32712.91 364.52 o 7 3 1 67663.62 69136.54 593.23 o 9 3 1 30081.77 28750.30 450.00 o 11 3 1 42213.32 39633.55 578.61 o 13 3 1 6792.70 6612.67 330.74 o 15 3 1 4990.17 5348.94 339.59 o 17 3 1 20094.19 20077.93 581.65 o 19 3 1 16288.43 15882.25 581.86 o 21 3 1 8628.27 9202.51 531.10 o 23 3 1 2082.63 2482.36 439.73 o 25 3 1 420.88 342.72 453.09 o -26 4 1 285.89 62.70 400.67 o -24 4 1 499.38 441.52 390.41 o -22 4 1 307.92 566.46 345.28 o -20 4 1 614.10 768.88 327.74 o -18 4 1 5026.86 5069.46 359.30 o -16 4 1 12035.19 11615.33 413.26 o -14 4 1 3053.72 3027.92 262.16 o -12 4 1 1881.51 2054.81 203.89 o -10 4 1 953.92 1266.28 168.92 o -8 4 1 12415.27 12933.89 258.22 o -6 4 1 34539.55 35754.77 338.23 o -4 4 1 52891.55 54118.80 359.69 o -2 4 1 13256.30 13563.06 170.65 o 0 4 1 75805.63 78591.02 2698.57 o 2 4 1 108198.29 116325.02 575.90 o 4 4 1 34852.55 37566.01 368.96 o 6 4 1 51868.84 55326.88 507.75 o 8 4 1 7416.88 7733.87 264.12 o 10 4 1 8575.93 9094.31 314.76 o 12 4 1 25500.73 24378.21 494.33 o 14 4 1 15833.01 14112.66 451.01 o 16 4 1 7806.04 8054.41 404.90 o 18 4 1 2841.80 2740.00 379.38 o 20 4 1 215.57 477.96 353.86 o 22 4 1 3170.92 3869.22 447.74 o 24 4 1 5683.23 5797.05 530.06 o 26 4 1 1875.91 2115.28 513.56 o -27 5 1 10.99 288.55 430.67 o -25 5 1 734.92 622.84 392.17 o -23 5 1 981.22 1144.05 375.48 o -21 5 1 409.60 646.80 311.81 o -19 5 1 1334.13 833.70 327.03 o -17 5 1 330.67 236.21 265.85 o -15 5 1 460.53 444.14 239.68 o -13 5 1 6277.94 6304.95 292.24 o -11 5 1 3470.76 3139.37 211.96 o -9 5 1 582.29 609.26 158.97 o -7 5 1 22.38 121.09 112.93 o -5 5 1 22065.89 23976.65 278.71 o -3 5 1 16972.53 17030.56 214.44 o -1 5 1 23460.31 22748.21 426.87 o 1 5 1 32595.14 33053.97 959.05 o 3 5 1 29.35 -4.29 111.22 o 5 5 1 41380.41 45360.67 446.38 o 7 5 1 30280.65 32868.63 435.56 o 9 5 1 18864.10 18518.82 393.19 o 11 5 1 19683.42 18170.66 427.10 o 13 5 1 4685.06 5075.26 311.57 o 15 5 1 800.71 826.17 292.57 o 17 5 1 10872.37 10106.61 475.15 o 19 5 1 5720.21 5885.00 427.37 o 21 5 1 1862.80 2152.10 421.22 o 23 5 1 48.72 -41.65 407.93 o 25 5 1 49.35 103.05 439.27 o -26 6 1 918.77 1131.50 427.85 o -24 6 1 485.14 349.18 384.39 o -22 6 1 1044.54 767.75 335.54 o -20 6 1 261.71 582.33 314.79 o -18 6 1 7561.51 7024.01 394.35 o -16 6 1 4531.93 4301.39 335.55 o -14 6 1 339.08 382.68 220.76 o -12 6 1 38.92 -67.42 193.23 o -10 6 1 90.08 124.10 164.04 o -8 6 1 20529.74 21341.89 334.89 o -6 6 1 33889.91 34230.09 372.75 o -4 6 1 66250.52 65697.05 465.16 o -2 6 1 4593.20 4576.99 145.67 o 0 6 1 72759.59 75022.41 2574.73 o 2 6 1 121894.05 128967.20 688.10 o 4 6 1 69218.41 70891.44 548.75 o 6 6 1 73542.00 76161.96 638.31 o 8 6 1 2206.43 2009.63 205.70 o 10 6 1 18504.38 18793.93 428.50 o 12 6 1 40027.09 38756.94 626.98 o 14 6 1 25313.67 22986.34 554.66 o 16 6 1 15179.51 14204.57 508.62 o 18 6 1 3830.57 4358.33 395.08 o 20 6 1 350.11 248.66 355.60 o 22 6 1 8519.27 8473.18 537.36 o 24 6 1 8114.89 9266.76 586.69 o -25 7 1 188.29 -76.87 390.35 o -23 7 1 146.29 98.34 363.29 o -21 7 1 268.63 186.81 317.36 o -19 7 1 617.01 622.41 312.28 o -17 7 1 102.97 147.72 300.16 o -15 7 1 740.03 833.87 259.91 o -13 7 1 8725.09 9026.70 345.83 o -11 7 1 13405.50 13453.39 355.27 o -9 7 1 2172.07 2289.06 195.34 o -7 7 1 760.98 578.85 149.98 o -5 7 1 4391.65 4711.83 179.96 o -3 7 1 859.22 571.69 117.35 o -1 7 1 12634.18 12509.34 157.29 o 1 7 1 13402.85 14491.38 789.47 o 3 7 1 287.52 419.65 132.30 o 5 7 1 1267.79 1470.08 173.28 o 7 7 1 636.65 966.29 192.05 o 9 7 1 31.66 97.04 195.38 o 11 7 1 737.99 697.73 237.16 o 13 7 1 298.94 104.79 257.69 o 15 7 1 802.97 747.52 313.19 o 17 7 1 1592.39 939.54 342.12 o 19 7 1 384.32 649.80 324.68 o 21 7 1 525.37 746.48 371.09 o 23 7 1 344.06 217.73 417.86 o 25 7 1 299.01 330.24 462.08 o -26 8 1 117.75 -36.93 402.36 o -24 8 1 369.21 286.88 384.80 o -22 8 1 430.59 548.45 345.30 o -20 8 1 39.05 128.82 321.19 o -18 8 1 9879.51 9113.95 453.54 o -16 8 1 11262.11 11034.41 439.02 o -14 8 1 1330.85 1546.82 263.89 o -12 8 1 688.16 518.11 221.25 o -10 8 1 1964.89 1919.11 219.78 o -8 8 1 31913.57 32195.01 449.02 o -6 8 1 67472.27 66040.26 580.79 o -4 8 1 67502.47 68785.16 553.71 o -2 8 1 354.33 359.11 132.30 o 0 8 1 27546.60 28008.36 548.65 o 2 8 1 18856.19 19004.27 313.25 o 4 8 1 31161.90 33182.16 426.51 o 6 8 1 77923.33 78266.23 710.77 o 8 8 1 13014.07 13808.90 363.00 o 10 8 1 9922.20 9382.10 355.29 o 12 8 1 29894.24 29144.52 588.17 o 14 8 1 25135.06 24031.80 585.81 o 16 8 1 16420.96 15598.08 542.99 o 18 8 1 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