# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' SERGIO 56 18/01/96' _shelx_refln_list_code 4 _shelx_F_calc_maximum 390.55 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8418 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 14.9233 _cell_length_b 9.9557 _cell_length_c 15.7276 _cell_angle_alpha 90.000 _cell_angle_beta 95.088 _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 1557.71 1856.19 133.65 o 4 0 0 28831.11 27521.85 1217.01 o 6 0 0 990.59 969.40 320.90 o 8 0 0 32986.28 33147.77 711.42 o 10 0 0 5620.72 5013.82 463.09 o 12 0 0 4131.96 3805.06 302.00 o 14 0 0 165.68 199.38 205.93 o 16 0 0 3061.17 2938.90 254.16 o 1 1 0 52951.41 52849.45 626.33 o 2 1 0 34620.96 34471.60 846.28 o 3 1 0 71974.22 72011.40 1452.85 o 4 1 0 4571.30 4769.23 332.50 o 5 1 0 14042.14 14275.48 423.54 o 6 1 0 6003.27 5706.13 335.25 o 7 1 0 15914.31 14349.40 487.44 o 8 1 0 48.30 236.55 227.81 o 9 1 0 17423.29 17107.15 572.24 o 10 1 0 212.31 375.62 288.20 o 11 1 0 1306.31 1296.03 636.21 o 12 1 0 654.08 291.10 377.18 o 13 1 0 2821.11 3172.68 272.79 o 14 1 0 669.18 302.37 370.91 o 15 1 0 1332.74 825.44 425.21 o 16 1 0 284.02 288.46 375.91 o 17 1 0 1581.77 1599.36 287.16 o 0 2 0 39302.60 37221.76 776.69 o 1 2 0 58407.36 59539.83 2282.81 o 2 2 0 4058.03 3948.26 276.64 o 3 2 0 1105.23 929.99 130.51 o 4 2 0 20225.45 20410.14 477.03 o 5 2 0 13141.54 13876.54 449.40 o 6 2 0 2.77 -236.93 236.93 o 7 2 0 12909.16 12753.32 470.87 o 8 2 0 26666.63 27359.39 678.25 o 9 2 0 1648.22 1569.85 150.57 o 10 2 0 57.70 189.68 247.10 o 11 2 0 2875.16 2924.69 192.60 o 12 2 0 9384.78 9405.90 575.64 o 13 2 0 1160.56 1133.67 167.96 o 14 2 0 237.87 327.34 309.20 o 15 2 0 1084.36 832.43 373.92 o 16 2 0 2074.95 2238.22 353.12 o 17 2 0 71.96 -526.67 526.67 o 1 3 0 5408.82 5015.92 327.56 o 2 3 0 24224.73 23646.01 506.17 o 3 3 0 2836.08 2894.49 265.48 o 4 3 0 40.52 -136.04 517.22 o 5 3 0 1005.87 883.13 248.30 o 6 3 0 16380.68 16101.09 1130.67 o 7 3 0 1502.99 1287.56 327.34 o 8 3 0 6.41 -272.23 272.23 o 9 3 0 3069.35 3068.26 201.78 o 10 3 0 19220.07 18770.42 1014.25 o 11 3 0 3410.29 3047.01 238.15 o 12 3 0 1093.43 894.48 207.67 o 13 3 0 1140.08 1003.52 417.56 o 14 3 0 6405.51 6052.75 437.31 o 15 3 0 256.81 897.59 360.20 o 16 3 0 13.95 443.16 463.52 o 17 3 0 296.51 406.01 411.60 o 0 4 0 5471.77 5405.89 460.51 o 1 4 0 9285.99 8345.53 535.69 o 2 4 0 5813.25 6340.29 360.96 o 3 4 0 8025.00 7586.45 384.75 o 4 4 0 5609.66 5038.40 316.82 o 5 4 0 11223.05 10436.52 456.31 o 6 4 0 63.05 421.69 243.06 o 7 4 0 16500.63 15582.92 543.76 o 8 4 0 55.23 301.66 341.09 o 9 4 0 8448.72 8130.80 475.51 o 10 4 0 313.73 544.08 298.86 o 11 4 0 6076.66 5760.76 393.54 o 12 4 0 149.22 134.44 401.23 o 13 4 0 4802.26 4235.65 259.04 o 14 4 0 416.06 708.90 331.01 o 15 4 0 1440.72 1278.83 378.03 o 16 4 0 44.42 44.58 395.09 o 1 5 0 23.70 17.61 295.08 o 2 5 0 53101.52 52177.57 1976.95 o 3 5 0 1212.52 1362.62 240.14 o 4 5 0 0.92 -276.52 276.52 o 5 5 0 298.17 158.98 390.06 o 6 5 0 16320.47 16081.74 601.11 o 7 5 0 2621.86 2228.89 193.45 o 8 5 0 1424.33 1087.92 217.57 o 9 5 0 1708.35 1225.12 211.16 o 10 5 0 12269.84 11422.23 643.59 o 11 5 0 1241.08 893.05 305.00 o 12 5 0 413.41 -197.74 345.65 o 13 5 0 96.30 193.45 347.19 o 14 5 0 2745.70 2904.00 1261.26 o 15 5 0 648.97 1022.32 420.44 o 16 5 0 70.11 163.89 294.69 o 0 6 0 8618.39 8002.30 695.07 o 1 6 0 21434.75 21357.33 980.74 o 2 6 0 1813.68 1920.89 457.51 o 3 6 0 13293.59 12804.28 824.80 o 4 6 0 2950.36 3052.50 348.82 o 5 6 0 5150.73 5723.50 584.23 o 6 6 0 162.90 349.15 277.80 o 7 6 0 8681.94 8761.57 522.02 o 8 6 0 2617.75 2984.83 488.01 o 9 6 0 962.05 1181.68 172.68 o 10 6 0 278.61 434.15 463.52 o 11 6 0 5047.22 5174.21 366.82 o 12 6 0 320.24 925.00 380.48 o 13 6 0 376.45 524.26 379.52 o 14 6 0 100.96 39.83 363.36 o 15 6 0 1122.57 1017.69 265.95 o 1 7 0 12388.47 12613.34 617.87 o 2 7 0 10782.21 10635.31 813.20 o 3 7 0 6324.79 7276.35 442.60 o 4 7 0 301.99 241.27 324.70 o 5 7 0 5188.00 4909.19 365.83 o 6 7 0 8925.11 10018.50 1254.39 o 7 7 0 1877.34 1815.20 185.04 o 8 7 0 717.58 402.75 356.87 o 9 7 0 4860.08 4991.62 382.33 o 10 7 0 3593.89 4051.29 280.62 o 11 7 0 444.80 140.02 610.44 o 12 7 0 185.64 307.26 384.36 o 13 7 0 359.16 716.83 389.97 o 14 7 0 783.80 545.70 412.30 o 0 8 0 13134.68 10310.88 1000.07 o 1 8 0 750.69 341.23 456.22 o 2 8 0 764.56 469.61 341.52 o 3 8 0 608.26 831.34 243.75 o 4 8 0 5320.79 5656.06 379.60 o 5 8 0 43.06 64.69 526.67 o 6 8 0 146.23 440.49 319.07 o 7 8 0 403.40 339.59 206.62 o 8 8 0 9200.28 8565.89 539.33 o 9 8 0 848.27 1009.26 398.50 o 10 8 0 109.39 510.37 347.50 o 11 8 0 807.01 789.66 472.97 o 12 8 0 2102.70 2220.55 589.82 o 13 8 0 182.65 131.60 443.28 o 1 9 0 2134.89 2037.50 232.56 o 2 9 0 12.53 -476.66 476.66 o 3 9 0 3853.77 3610.42 277.51 o 4 9 0 14.01 630.73 369.53 o 5 9 0 3749.84 3740.53 1292.62 o 6 9 0 21.61 -396.74 398.57 o 7 9 0 3034.14 3310.03 243.55 o 8 9 0 3.17 -363.32 628.05 o 9 9 0 1876.46 2252.57 256.46 o 10 9 0 44.36 254.88 412.14 o 11 9 0 2669.77 2801.25 953.68 o 0 10 0 2272.08 2857.59 367.72 o 1 10 0 118.74 413.83 360.85 o 2 10 0 569.76 673.69 450.63 o 3 10 0 195.34 319.69 896.54 o 4 10 0 4687.61 4883.14 369.55 o 5 10 0 405.06 -18.40 468.79 o 6 10 0 1.58 -64.37 415.42 o 7 10 0 12.51 -239.71 746.62 o 8 10 0 1825.73 1631.93 256.91 o 9 10 0 948.09 603.54 475.21 o 1 11 0 1332.98 1629.82 335.73 o 2 11 0 1097.33 1041.02 373.51 o 3 11 0 2021.02 1854.46 281.97 o 4 11 0 144.35 483.50 401.11 o 5 11 0 1743.62 2078.90 258.87 o 6 11 0 778.14 649.15 484.72 o -17 0 1 88.44 -70.45 651.25 o -15 0 1 5951.99 6016.76 533.54 o -13 0 1 425.03 -520.66 520.66 o -11 0 1 13937.55 13545.65 878.07 o -9 0 1 1410.14 1415.05 195.89 o -7 0 1 42595.02 41521.89 1015.54 o -5 0 1 3124.78 3072.39 286.96 o -3 0 1 105021.88 108158.15 1057.64 o -1 0 1 3458.76 3730.51 261.19 o 1 0 1 111653.46 101191.16 921.89 o 3 0 1 24512.77 24915.03 671.01 o 5 0 1 63851.55 63289.80 1128.09 o 7 0 1 224.93 202.76 379.75 o 9 0 1 10185.72 9182.79 670.15 o 11 0 1 313.50 460.51 420.99 o 13 0 1 4989.79 4819.94 506.05 o 15 0 1 362.95 62.72 512.06 o 17 0 1 1854.12 2321.47 320.47 o -17 1 1 607.28 -286.10 750.91 o -16 1 1 1588.57 1925.40 301.57 o -15 1 1 41.44 -521.52 521.52 o -14 1 1 1974.29 2226.96 262.05 o -13 1 1 1016.54 633.21 494.02 o -12 1 1 6589.12 5433.38 577.36 o -11 1 1 2311.58 2196.89 272.36 o -10 1 1 8591.02 7784.07 646.09 o -9 1 1 5504.74 5856.95 584.23 o -8 1 1 15490.97 15532.91 719.98 o -7 1 1 53.42 69.59 335.08 o -6 1 1 14318.35 13061.94 613.45 o -5 1 1 2310.81 2132.46 208.78 o -4 1 1 58233.99 60522.41 958.83 o -3 1 1 23975.15 24094.52 616.02 o -2 1 1 18517.87 18344.11 489.73 o -1 1 1 19317.46 19383.70 442.47 o 0 1 1 51611.14 51656.65 579.08 o 1 1 1 11313.80 11024.85 537.84 o 2 1 1 33542.89 34271.38 703.66 o 3 1 1 4625.26 4047.54 366.86 o 4 1 1 36625.30 35585.90 846.28 o 5 1 1 1.01 403.81 342.81 o 6 1 1 31403.28 31393.16 898.69 o 7 1 1 1777.20 1704.59 224.24 o 8 1 1 5847.02 5722.92 423.57 o 9 1 1 50.71 33.51 402.95 o 10 1 1 7174.51 7397.44 616.88 o 11 1 1 41.16 82.48 384.05 o 12 1 1 3395.90 3519.15 354.84 o 13 1 1 89.61 663.28 397.80 o 14 1 1 4090.57 3750.27 329.92 o 15 1 1 277.25 866.90 463.09 o 16 1 1 726.75 271.50 677.88 o 17 1 1 34.33 -592.83 645.24 o -17 2 1 2.46 506.91 506.91 o -16 2 1 589.82 331.64 269.78 o -15 2 1 942.93 805.90 246.58 o -14 2 1 2390.18 2405.67 275.79 o -13 2 1 771.84 797.31 228.54 o -12 2 1 1196.38 1401.30 224.24 o -11 2 1 8959.86 8546.15 756.07 o -10 2 1 8870.82 7869.98 665.86 o -9 2 1 356.34 452.78 356.55 o -8 2 1 10013.75 9395.01 621.18 o -7 2 1 22920.23 22188.89 789.58 o -6 2 1 4284.96 3959.91 376.32 o -5 2 1 2046.74 1903.92 189.02 o -4 2 1 21923.69 21661.36 688.19 o -3 2 1 66338.35 64850.04 1006.95 o -2 2 1 9292.81 9270.43 494.02 o -1 2 1 1296.46 1448.56 169.26 o 0 2 1 32060.76 32447.36 640.94 o 1 2 1 16777.01 15998.58 589.39 o 2 2 1 2210.40 2590.39 293.84 o 3 2 1 8587.75 8687.91 518.94 o 4 2 1 14118.49 14273.37 609.15 o 5 2 1 33537.20 32785.87 875.49 o 6 2 1 10551.32 8598.56 576.50 o 7 2 1 5395.31 5399.87 496.60 o 8 2 1 4112.72 4061.29 367.72 o 9 2 1 19928.00 17958.34 887.52 o 10 2 1 1507.01 1349.75 210.50 o 11 2 1 206.54 -208.78 385.77 o 12 2 1 707.82 139.19 460.51 o 13 2 1 9772.52 8645.81 715.69 o 14 2 1 1174.08 -55.85 567.05 o 15 2 1 501.81 433.88 506.91 o 16 2 1 400.07 339.37 595.40 o 17 2 1 1074.66 963.13 606.57 o -17 3 1 2045.40 1923.68 362.57 o -16 3 1 472.97 266.34 421.85 o -15 3 1 852.75 366.01 597.98 o -14 3 1 498.14 -55.85 577.36 o -13 3 1 2764.53 2516.50 276.65 o -12 3 1 597.66 584.23 219.95 o -11 3 1 0.68 292.12 412.40 o -10 3 1 2190.33 2257.90 226.82 o -9 3 1 22035.61 22094.38 928.76 o -8 3 1 3382.54 3216.73 319.61 o -7 3 1 1733.78 1610.08 192.45 o -6 3 1 12246.67 10703.52 657.26 o -5 3 1 15336.17 14717.56 669.29 o -4 3 1 31124.74 31659.50 856.59 o -3 3 1 8598.21 8889.82 521.52 o -2 3 1 507.49 273.22 181.28 o -1 3 1 50305.78 48344.55 932.20 o 0 3 1 8028.59 8288.40 543.85 o 1 3 1 391.04 -66.16 356.55 o 2 3 1 5875.42 5759.87 456.22 o 3 3 1 11111.90 10212.94 547.29 o 4 3 1 7496.84 6899.98 501.75 o 5 3 1 350.01 386.63 368.58 o 6 3 1 637.76 364.29 387.49 o 7 3 1 52733.67 48343.70 1226.89 o 8 3 1 3282.40 2777.69 286.96 o 9 3 1 1622.22 1634.14 206.20 o 10 3 1 4178.84 4287.25 435.60 o 11 3 1 12045.67 9570.28 825.66 o 12 3 1 553.48 -93.65 464.81 o 13 3 1 18.26 409.82 403.81 o 14 3 1 2660.01 2641.08 289.54 o 15 3 1 4213.97 4008.88 438.18 o 16 3 1 252.99 -204.48 589.39 o -16 4 1 1272.92 -424.43 754.35 o -15 4 1 45.30 519.80 580.80 o -14 4 1 880.39 476.84 553.30 o -13 4 1 427.67 164.10 605.71 o -12 4 1 3287.83 3286.32 339.37 o -11 4 1 1016.86 685.62 441.61 o -10 4 1 9249.76 9548.80 805.04 o -9 4 1 11.98 0.00 427.01 o -8 4 1 14793.31 13421.07 774.97 o -7 4 1 1525.03 1238.92 201.05 o -6 4 1 6806.32 6461.81 560.18 o -5 4 1 1873.20 1962.34 187.30 o -4 4 1 9218.87 8855.45 593.69 o -3 4 1 971.44 612.59 391.78 o -2 4 1 44945.80 43523.76 1038.73 o -1 4 1 903.75 1000.07 197.61 o 0 4 1 18423.36 16689.35 832.53 o 1 4 1 13456.88 13207.14 588.53 o 2 4 1 34414.40 35776.64 873.77 o 3 4 1 5.53 327.34 295.55 o 4 4 1 11233.36 11287.76 608.29 o 5 4 1 88.68 -223.38 336.79 o 6 4 1 15396.46 16587.11 730.29 o 7 4 1 19.84 273.22 353.98 o 8 4 1 18619.60 16624.05 866.04 o 9 4 1 17.71 -297.27 443.33 o 10 4 1 6370.02 6660.27 570.49 o 11 4 1 924.69 880.65 230.26 o 12 4 1 5887.99 5142.98 487.15 o 13 4 1 90.67 270.64 493.16 o 14 4 1 2014.86 2451.21 283.53 o 15 4 1 90.74 -582.52 643.52 o 16 4 1 1812.67 1921.10 367.72 o -16 5 1 32.21 0.00 536.12 o -15 5 1 100.40 -610.01 610.01 o -14 5 1 490.39 807.62 280.95 o -13 5 1 3738.87 3817.29 372.88 o -12 5 1 131.78 335.93 531.83 o -11 5 1 1702.32 1792.23 264.62 o -10 5 1 169.28 190.74 476.84 o -9 5 1 13969.42 14800.04 969.14 o -8 5 1 115.15 689.91 368.58 o -7 5 1 617.43 1018.11 198.47 o -6 5 1 71.07 244.86 393.50 o -5 5 1 28084.79 29699.74 1093.72 o -4 5 1 335.76 526.67 370.30 o -3 5 1 170.99 -444.19 444.19 o -2 5 1 66.18 176.99 370.30 o -1 5 1 58746.86 57997.31 1407.32 o 0 5 1 3988.07 4523.52 420.13 o 1 5 1 4405.15 4148.07 426.15 o 2 5 1 174.29 143.48 325.62 o 3 5 1 37816.56 39395.45 1045.61 o 4 5 1 927.97 -245.72 408.11 o 5 5 1 473.07 294.69 386.63 o 6 5 1 3203.97 3337.87 346.24 o 7 5 1 18008.26 17083.71 892.68 o 8 5 1 1451.13 1512.14 225.96 o 9 5 1 399.59 708.81 407.25 o 10 5 1 370.25 592.83 448.49 o 11 5 1 3557.28 3882.58 394.36 o 12 5 1 1230.71 1773.32 253.45 o 13 5 1 243.01 -177.85 532.68 o 14 5 1 345.88 966.56 622.04 o 15 5 1 3086.25 3223.60 378.89 o -15 6 1 733.99 829.10 634.93 o -14 6 1 2938.27 2587.82 367.72 o -13 6 1 55.11 -194.17 562.76 o -12 6 1 1174.88 925.32 262.91 o -11 6 1 1219.35 1046.47 275.79 o -10 6 1 4108.32 4590.54 442.47 o -9 6 1 258.67 -291.26 461.37 o -8 6 1 1033.12 1131.52 240.57 o -7 6 1 1494.59 1470.04 243.14 o -6 6 1 11994.40 11817.86 837.69 o -5 6 1 133.35 154.65 448.49 o -4 6 1 15550.55 15764.88 861.75 o -3 6 1 10991.60 10719.85 788.72 o -2 6 1 7915.77 8845.14 711.39 o -1 6 1 429.25 817.93 509.49 o 0 6 1 23548.07 22639.09 1138.40 o 1 6 1 8620.87 8183.58 649.53 o 2 6 1 10810.27 11396.87 652.97 o 3 6 1 2972.78 3719.34 390.92 o 4 6 1 13178.05 13882.45 751.77 o 5 6 1 8613.12 8546.15 661.56 o 6 6 1 3786.91 3413.48 329.92 o 7 6 1 95.44 269.78 422.71 o 8 6 1 3364.27 3093.01 379.75 o 9 6 1 314.27 134.89 419.27 o 10 6 1 1259.38 974.30 524.95 o 11 6 1 578.51 792.15 491.44 o 12 6 1 2026.27 2353.26 279.23 o 13 6 1 953.08 1247.51 292.12 o 14 6 1 336.11 -137.47 596.26 o 15 6 1 31.74 888.38 544.71 o -14 7 1 588.64 918.45 592.83 o -13 7 1 1462.58 1519.87 336.79 o -12 7 1 2762.19 2509.63 355.70 o -11 7 1 14.02 501.75 493.16 o -10 7 1 1544.07 1464.88 284.38 o -9 7 1 3753.50 3751.99 371.16 o -8 7 1 1699.22 1769.03 283.53 o -7 7 1 559.26 646.95 475.12 o -6 7 1 3883.47 3349.04 376.32 o -5 7 1 6642.70 6348.40 626.33 o -4 7 1 3452.21 3746.83 303.29 o -3 7 1 31.88 314.46 493.16 o -2 7 1 19159.96 19598.49 1130.67 o -1 7 1 3890.61 3663.49 346.24 o 0 7 1 3591.61 3891.17 396.94 o 1 7 1 10.17 39.52 474.26 o 2 7 1 8547.91 8533.26 696.79 o 3 7 1 12739.54 13670.23 782.70 o 4 7 1 3286.11 3552.66 295.55 o 5 7 1 2433.27 2200.33 248.30 o 6 7 1 3575.28 3993.42 366.86 o 7 7 1 5119.56 4343.10 451.06 o 8 7 1 880.27 747.48 494.88 o 9 7 1 567.94 201.05 516.36 o 10 7 1 400.96 485.43 536.12 o 11 7 1 2598.58 2487.29 340.23 o 12 7 1 529.48 875.49 559.32 o 13 7 1 9.59 -201.90 560.18 o 14 7 1 283.71 363.43 585.95 o -13 8 1 20.14 80.76 600.56 o -12 8 1 415.80 534.40 651.25 o -11 8 1 3763.60 3238.21 381.47 o -10 8 1 22.69 885.80 505.19 o -9 8 1 7.47 646.95 439.04 o -8 8 1 30.03 -61.86 602.28 o -7 8 1 7055.09 6944.66 713.11 o -6 8 1 2920.50 2543.14 329.06 o -5 8 1 39.39 222.52 466.53 o -4 8 1 42.25 276.65 502.61 o -3 8 1 7857.16 7638.87 733.73 o -2 8 1 360.48 802.46 286.10 o -1 8 1 26.70 430.44 658.98 o 0 8 1 184.25 -241.43 615.16 o 1 8 1 9826.82 9535.05 889.24 o 2 8 1 1912.45 1615.24 268.06 o 3 8 1 327.32 718.26 460.51 o 4 8 1 3521.12 3815.57 328.20 o 5 8 1 7394.61 8326.20 639.22 o 6 8 1 479.51 623.76 553.30 o 7 8 1 27.76 202.76 491.44 o 8 8 1 1187.87 801.60 288.68 o 9 8 1 5626.12 5314.82 636.64 o 10 8 1 890.96 305.86 684.76 o 11 8 1 0.44 262.05 548.15 o 12 8 1 1307.39 1332.57 712.25 o -11 9 1 32.65 708.81 561.90 o -10 9 1 2104.77 1988.12 352.26 o -9 9 1 241.97 -358.27 560.18 o -8 9 1 2516.20 2452.07 342.81 o -7 9 1 344.88 0.00 542.14 o -6 9 1 2056.83 2397.94 303.29 o -5 9 1 12.67 191.59 575.64 o -4 9 1 2237.80 2909.14 349.68 o -3 9 1 26.63 323.91 610.01 o -2 9 1 3585.56 3205.56 380.61 o -1 9 1 43.32 361.71 580.80 o 0 9 1 3304.31 3320.69 375.46 o 1 9 1 0.50 -641.80 641.80 o 2 9 1 3290.01 3552.66 347.96 o 3 9 1 978.05 338.51 545.57 o 4 9 1 1658.43 1939.14 260.33 o 5 9 1 60.75 204.48 446.77 o 6 9 1 4004.55 3592.18 407.25 o 7 9 1 17.23 -168.40 524.95 o 8 9 1 3467.68 3216.73 347.10 o 9 9 1 4.21 -251.74 622.04 o 10 9 1 3131.25 3065.51 484.57 o 11 9 1 130.34 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