# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_tv _shelx_title ' tv in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1084.54 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.6188 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 11.5526 _cell_length_b 4.3852 _cell_length_c 15.6373 _cell_angle_alpha 90.000 _cell_angle_beta 91.845 _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 4 0 0 1176217.75 1285946.63 14273.49 o 6 0 0 4216.76 4184.37 173.97 o 8 0 0 336435.59 347475.09 4383.32 o 10 0 0 5874.81 5631.15 278.36 o 12 0 0 64047.41 61830.86 1473.94 o 14 0 0 2701.27 3069.42 660.54 o 16 0 0 9194.32 8279.78 676.27 o 18 0 0 333.07 1060.15 777.38 o 1 1 0 47607.16 48734.05 599.81 o 2 1 0 557539.25 565635.75 7087.85 o 3 1 0 16399.66 16225.17 349.20 o 4 1 0 46.07 49.32 57.46 o 5 1 0 57997.03 56643.08 842.28 o 6 1 0 313488.44 317995.75 3397.74 o 7 1 0 5553.14 5661.09 234.34 o 8 1 0 173.93 201.15 86.75 o 9 1 0 26785.39 27281.44 537.73 o 10 1 0 120479.26 122865.52 1346.39 o 11 1 0 1827.31 1763.97 162.21 o 12 1 0 145.28 116.68 118.51 o 13 1 0 5180.22 5451.34 331.82 o 14 1 0 32045.26 32790.27 770.62 o 15 1 0 327.73 174.79 200.60 o 16 1 0 73.13 127.83 263.42 o 17 1 0 483.05 775.23 390.95 o 18 1 0 5194.35 5904.39 982.11 o 0 2 0 283152.78 284148.66 4561.63 o 1 2 0 121558.95 123639.30 1378.91 o 2 2 0 1259.59 1422.20 118.61 o 3 2 0 67803.34 69539.97 913.53 o 4 2 0 209048.13 216421.00 2367.93 o 5 2 0 104111.60 106000.51 1260.13 o 6 2 0 3292.87 3371.37 183.85 o 7 2 0 26642.98 26254.90 507.92 o 8 2 0 85761.27 85002.05 1116.80 o 9 2 0 48746.30 48503.67 752.84 o 10 2 0 551.12 613.25 138.46 o 11 2 0 12575.13 12785.48 419.93 o 12 2 0 18213.87 18415.28 539.43 o 13 2 0 13495.20 13306.78 442.32 o 14 2 0 217.85 63.37 168.20 o 15 2 0 6616.58 7788.82 723.14 o 16 2 0 1203.89 -80.16 336.51 o 17 2 0 1954.73 2275.07 510.26 o 1 3 0 128026.65 128468.27 1604.72 o 2 3 0 118845.55 119160.73 1513.36 o 3 3 0 89401.20 92034.98 1227.63 o 4 3 0 74.57 40.85 107.43 o 5 3 0 85685.90 89358.59 1221.41 o 6 3 0 47796.97 48526.78 865.98 o 7 3 0 26965.22 28185.93 563.66 o 8 3 0 51.47 78.22 122.82 o 9 3 0 31695.75 31145.45 653.49 o 10 3 0 7656.68 7947.17 352.90 o 11 3 0 3461.85 3553.52 312.85 o 12 3 0 33.59 242.92 191.47 o 13 3 0 7289.15 7293.29 454.49 o 14 3 0 268.93 511.25 244.74 o 15 3 0 233.00 -32.18 241.91 o 16 3 0 238.10 17.12 329.84 o 0 4 0 830.80 1093.69 299.00 o 1 4 0 19146.65 19598.77 445.94 o 2 4 0 128.11 92.46 114.52 o 3 4 0 16957.13 16952.47 424.87 o 4 4 0 612.92 874.45 171.81 o 5 4 0 17650.52 18082.60 572.22 o 6 4 0 543.14 823.92 210.86 o 7 4 0 9404.95 10445.22 428.52 o 8 4 0 310.68 454.79 181.87 o 9 4 0 12376.06 12176.56 486.61 o 10 4 0 414.70 798.65 257.27 o 11 4 0 2107.48 1407.55 315.00 o 12 4 0 158.36 -226.96 241.13 o 13 4 0 4754.34 4861.21 474.77 o 14 4 0 264.50 34.70 282.57 o 15 4 0 79.49 11.15 276.36 o 1 5 0 14825.38 15335.19 1209.93 o 2 5 0 1670.24 1491.69 303.11 o 3 5 0 15789.01 16514.92 1041.85 o 4 5 0 2243.65 2734.95 359.03 o 5 5 0 6835.09 7612.80 451.72 o 6 5 0 624.66 880.03 231.61 o 7 5 0 9426.46 10167.79 555.64 o 8 5 0 2164.19 2345.59 432.49 o 9 5 0 923.33 1225.84 315.35 o 10 5 0 4.42 238.64 276.30 o 11 5 0 3255.51 3589.80 596.25 o 12 5 0 198.02 154.12 320.40 o 13 5 0 115.21 200.92 376.42 o 0 6 0 95.00 -80.12 320.61 o 1 6 0 6775.76 8045.11 657.30 o 2 6 0 6.37 -32.27 222.19 o 3 6 0 5464.77 5570.14 459.88 o 4 6 0 130.21 338.29 296.29 o 5 6 0 3031.89 2060.68 418.59 o 6 6 0 11.77 228.01 310.11 o 7 6 0 1656.15 1638.04 405.56 o 8 6 0 244.25 283.79 344.04 o 9 6 0 322.56 226.46 326.02 o 1 7 0 214.83 324.07 307.15 o 2 7 0 232.73 189.47 364.11 o -17 0 1 3.41 -333.10 333.10 o -15 0 1 6955.63 7662.83 600.85 o -13 0 1 156.04 358.36 224.46 o -11 0 1 548.65 583.60 159.82 o -9 0 1 34.34 147.98 104.94 o -7 0 1 8986.55 8917.76 232.17 o -5 0 1 2893.09 3306.42 308.50 o -3 0 1 17658.05 17571.81 260.98 o -1 0 1 26813.25 -9.71 9.71 o 1 0 1 447.34 -13.43 13.43 o 3 0 1 74912.95 75268.50 1585.08 o 5 0 1 26981.81 27616.14 563.13 o 7 0 1 55166.15 53654.18 910.98 o 9 0 1 31984.68 31363.85 654.71 o 11 0 1 14773.92 14758.07 697.79 o 13 0 1 16238.75 15785.78 719.65 o 15 0 1 577.92 950.35 331.19 o 17 0 1 5954.70 6730.90 865.90 o -18 1 1 154.33 40.67 383.04 o -17 1 1 2997.96 2727.79 500.35 o -16 1 1 1632.82 1235.30 324.36 o -15 1 1 5412.92 5141.94 411.28 o -14 1 1 581.11 523.81 197.87 o -13 1 1 3415.15 3537.92 240.18 o -12 1 1 471.41 466.90 132.37 o -11 1 1 6063.42 6185.78 280.39 o -10 1 1 1602.16 1702.32 146.37 o -9 1 1 2654.66 2502.86 152.75 o -8 1 1 565.16 527.58 101.36 o -7 1 1 5413.26 5450.50 243.70 o -6 1 1 1332.24 1558.12 141.34 o -5 1 1 608.75 655.48 109.51 o -4 1 1 3336.37 3496.39 111.89 o -3 1 1 5530.03 5525.25 127.00 o -2 1 1 326.18 507.55 73.95 o -1 1 1 235.25 381.11 56.99 o 0 1 1 5687.62 5773.79 125.36 o 1 1 1 6050.98 6040.43 131.74 o 2 1 1 3283.32 3207.96 104.82 o 3 1 1 71.05 150.33 60.07 o 4 1 1 2872.34 2806.97 114.65 o 5 1 1 7567.47 7520.07 212.05 o 6 1 1 19493.42 19665.15 378.19 o 7 1 1 1901.91 2065.22 132.13 o 8 1 1 2333.72 2259.07 147.89 o 9 1 1 7705.59 8033.28 244.09 o 10 1 1 28142.57 28762.39 529.95 o 11 1 1 7153.07 7396.13 264.90 o 12 1 1 2216.78 2384.73 199.39 o 13 1 1 5625.12 5968.37 346.90 o 14 1 1 16570.65 16634.01 554.93 o 15 1 1 7953.09 7168.51 427.88 o 16 1 1 1081.89 729.04 265.40 o 17 1 1 2512.71 2430.95 496.41 o 18 1 1 4821.73 3769.40 905.84 o -17 2 1 601.44 594.87 400.49 o -16 2 1 136.78 73.40 342.22 o -15 2 1 54.46 321.55 258.36 o -14 2 1 5303.74 5796.67 388.55 o -13 2 1 258.39 233.90 153.88 o -12 2 1 1329.74 1375.07 195.76 o -11 2 1 1224.59 1390.97 158.33 o -10 2 1 6646.49 6738.28 298.19 o -9 2 1 1435.33 1208.15 202.93 o -8 2 1 8542.68 8451.21 297.37 o -7 2 1 7757.53 7845.66 246.49 o -6 2 1 2644.41 2873.11 154.95 o -5 2 1 15775.28 15513.11 313.21 o -4 2 1 31961.23 32108.55 503.64 o -3 2 1 19701.91 18814.91 443.83 o -2 2 1 156.86 299.90 62.39 o -1 2 1 56526.40 57215.76 742.08 o 0 2 1 52907.57 55021.61 718.92 o 1 2 1 18820.43 18790.97 303.80 o 2 2 1 701.33 702.41 80.01 o 3 2 1 66770.51 66331.38 823.31 o 4 2 1 31834.76 31584.81 474.70 o 5 2 1 2417.51 2149.04 141.18 o 6 2 1 215.45 257.77 87.78 o 7 2 1 38081.17 37047.69 813.21 o 8 2 1 8481.82 8725.61 277.49 o 9 2 1 1911.46 2205.94 176.11 o 10 2 1 21.17 68.46 111.71 o 11 2 1 16066.29 15099.62 507.38 o 12 2 1 2009.93 2090.00 240.84 o 13 2 1 5609.63 5800.40 300.38 o 14 2 1 107.10 154.39 186.84 o 15 2 1 6291.59 5607.91 490.09 o 16 2 1 1340.14 1684.49 760.46 o 17 2 1 2924.79 3218.63 590.10 o -16 3 1 875.41 780.77 367.52 o -15 3 1 263.40 174.50 255.27 o -14 3 1 236.36 -19.31 233.30 o -13 3 1 2706.78 2895.12 361.53 o -12 3 1 105.26 -98.78 193.74 o -11 3 1 39.34 72.63 211.82 o -10 3 1 456.46 344.57 164.15 o -9 3 1 16882.78 16891.20 489.55 o -8 3 1 4054.01 4127.89 265.67 o -7 3 1 3247.70 3725.30 218.47 o -6 3 1 2801.98 3028.37 196.91 o -5 3 1 42077.31 43046.89 693.18 o -4 3 1 7062.44 7129.03 242.39 o -3 3 1 20284.81 20016.73 400.63 o -2 3 1 1754.93 1751.84 137.24 o -1 3 1 44483.30 44268.03 668.34 o 0 3 1 827.38 777.65 108.67 o 1 3 1 57880.31 57091.54 859.59 o 2 3 1 258.01 191.28 97.34 o 3 3 1 21535.04 20599.84 419.91 o 4 3 1 3523.34 3637.75 192.47 o 5 3 1 80727.33 84669.92 1313.33 o 6 3 1 5135.62 5793.96 324.73 o 7 3 1 6795.41 6888.33 293.31 o 8 3 1 7383.16 7513.93 319.41 o 9 3 1 57668.72 57562.38 901.72 o 10 3 1 8928.78 8597.85 416.80 o 11 3 1 2273.57 2171.49 270.47 o 12 3 1 3475.91 4109.58 354.09 o 13 3 1 22954.94 23381.07 799.47 o 14 3 1 7646.47 8455.89 718.72 o 15 3 1 675.76 129.45 367.07 o 16 3 1 730.74 188.43 344.97 o -15 4 1 695.68 431.46 321.41 o -14 4 1 103.70 33.84 266.83 o -13 4 1 1288.57 828.60 305.36 o -12 4 1 1141.07 1192.55 305.93 o -11 4 1 2707.42 2761.76 366.02 o -10 4 1 22.17 -88.46 213.98 o -9 4 1 4057.53 5016.41 339.07 o -8 4 1 738.17 813.53 190.84 o -7 4 1 8633.03 8745.78 408.35 o -6 4 1 230.14 295.50 156.07 o -5 4 1 7790.87 7702.53 348.65 o -4 4 1 1003.02 965.92 198.76 o -3 4 1 18029.50 18375.14 543.06 o -2 4 1 993.77 1191.93 152.07 o -1 4 1 13895.40 14624.94 504.44 o 0 4 1 1454.99 1589.47 199.72 o 1 4 1 23516.49 23281.76 498.63 o 2 4 1 1858.00 1925.32 178.65 o 3 4 1 23297.01 23541.59 509.66 o 4 4 1 528.87 902.04 275.47 o 5 4 1 19547.62 19923.58 607.77 o 6 4 1 546.24 472.44 191.30 o 7 4 1 28703.47 29572.21 793.15 o 8 4 1 248.12 169.01 170.77 o 9 4 1 10515.21 10203.24 532.49 o 10 4 1 510.71 597.78 251.14 o 11 4 1 22959.83 22675.37 798.88 o 12 4 1 626.57 265.37 258.83 o 13 4 1 3402.80 3313.12 416.59 o 14 4 1 2491.18 2514.47 361.86 o 15 4 1 12145.81 11393.35 1426.73 o -13 5 1 413.83 381.97 337.71 o -12 5 1 2011.56 1590.14 382.59 o -11 5 1 158.79 261.79 301.32 o -10 5 1 2146.03 1256.08 321.61 o -9 5 1 1950.61 1927.90 528.40 o -8 5 1 4130.63 4637.82 597.13 o -7 5 1 2506.33 2478.03 292.01 o -6 5 1 5436.97 5909.31 380.52 o -5 5 1 4918.87 4657.93 340.66 o -4 5 1 4328.29 3876.40 315.72 o -3 5 1 21867.25 23823.15 741.13 o -2 5 1 9931.13 10440.79 487.81 o -1 5 1 7490.99 7777.34 565.79 o 0 5 1 1843.64 2009.49 318.49 o 1 5 1 44778.14 47260.79 1215.33 o 2 5 1 11505.84 12546.78 789.92 o 3 5 1 5403.88 5480.04 583.43 o 4 5 1 58.23 255.16 212.17 o 5 5 1 39287.26 38547.75 2298.73 o 6 5 1 8287.89 7685.38 686.94 o 7 5 1 1298.44 1786.20 369.07 o 8 5 1 576.47 562.95 304.04 o 9 5 1 19757.18 21266.77 922.86 o 10 5 1 3887.59 2946.85 464.51 o 11 5 1 63.13 0.31 311.23 o 12 5 1 1256.63 1035.57 399.10 o 13 5 1 7304.22 6455.48 670.77 o -9 6 1 462.86 751.27 365.30 o -8 6 1 7401.04 5952.43 907.10 o -7 6 1 840.02 425.60 507.70 o -6 6 1 7075.15 7220.13 615.46 o -5 6 1 1811.69 2096.37 405.67 o -4 6 1 13970.00 16058.06 824.15 o -3 6 1 263.45 424.63 308.40 o -2 6 1 5036.61 5189.90 536.35 o -1 6 1 4254.96 5487.65 535.76 o 0 6 1 14974.07 14925.63 772.38 o 1 6 1 108.29 179.50 264.55 o 2 6 1 505.21 746.44 291.10 o 3 6 1 7184.32 7712.80 504.82 o 4 6 1 10936.16 10995.34 706.39 o 5 6 1 1236.34 1285.71 371.94 o 6 6 1 590.86 871.47 335.59 o 7 6 1 8110.34 8523.48 1238.94 o 8 6 1 5796.21 5749.29 599.06 o 9 6 1 2134.14 2145.99 453.67 o -2 7 1 2285.74 1476.65 429.64 o -1 7 1 255.77 333.02 295.12 o 0 7 1 115.91 206.27 300.37 o 1 7 1 2759.67 2865.42 403.62 o 2 7 1 3855.57 2574.25 482.43 o -18 0 2 16255.67 13811.36 1570.53 o -16 0 2 13782.43 13501.27 792.63 o -14 0 2 58117.08 57319.66 1507.42 o -12 0 2 27735.10 28075.20 1243.24 o -10 0 2 117764.00 120254.09 2006.24 o -8 0 2 31010.45 31568.18 579.48 o -6 0 2 111276.34 114813.34 1543.18 o -4 0 2 7274.71 7806.59 162.05 o -2 0 2 23764.34 23277.69 289.02 o 0 0 2 13297.76 -6.36 18.86 o 2 0 2 8572.08 9597.59 288.29 o 4 0 2 52301.99 53041.01 1208.10 o 6 0 2 38640.33 39153.39 771.30 o 8 0 2 38769.13 39109.77 733.83 o 10 0 2 36990.24 35630.98 735.92 o 12 0 2 20964.83 20235.05 740.74 o 14 0 2 20328.50 19359.78 830.49 o 16 0 2 14242.50 13399.48 1110.19 o 18 0 2 6551.46 6207.24 869.64 o -18 1 2 5797.92 6878.86 727.05 o -17 1 2 848.77 767.44 387.80 o -16 1 2 7409.27 8210.13 572.75 o -15 1 2 6615.26 7257.84 469.92 o -14 1 2 19015.68 18880.27 630.70 o -13 1 2 2884.84 2790.61 219.78 o -12 1 2 11632.21 11586.63 347.17 o -11 1 2 4441.29 4958.33 239.74 o -10 1 2 38074.87 37678.96 635.22 o -9 1 2 13361.26 13662.55 303.35 o -8 1 2 18881.28 18936.02 343.54 o -7 1 2 663.91 1108.02 144.74 o -6 1 2 40498.86 40127.72 558.67 o -5 1 2 33787.58 33223.29 465.72 o -4 1 2 21724.76 21797.07 279.73 o -3 1 2 1342.35 1427.45 92.91 o -2 1 2 8909.00 8640.38 203.91 o -1 1 2 32313.63 32506.27 608.42 o 0 1 2 5672.65 5639.86 172.41 o 1 1 2 10362.48 11233.48 185.10 o 2 1 2 11899.38 12248.39 220.02 o 3 1 2 7593.43 7687.28 157.61 o 4 1 2 3894.98 4086.42 151.84 o 5 1 2 19502.36 20200.58 385.56 o 6 1 2 59061.31 57473.04 991.22 o 7 1 2 1886.21 1979.05 161.97 o 8 1 2 22290.34 21740.80 380.10 o 9 1 2 16534.98 17261.53 349.01 o 10 1 2 64584.83 64369.79 924.48 o 11 1 2 2449.05 2423.92 198.83 o 12 1 2 24805.96 25260.73 537.55 o 13 1 2 6751.21 7073.83 366.49 o 14 1 2 35680.51 34198.33 793.24 o 15 1 2 2859.57 2356.70 293.79 o 16 1 2 14036.69 13517.84 644.58 o 17 1 2 1592.19 1137.83 435.32 o 18 1 2 12437.47 12430.44 930.31 o -17 2 2 4850.32 5433.30 945.91 o -16 2 2 12071.15 11714.39 800.51 o -15 2 2 4529.15 4528.06 421.87 o -14 2 2 2537.65 2534.96 319.36 o -13 2 2 15765.66 16712.92 517.52 o -12 2 2 20364.75 20422.23 532.07 o -11 2 2 4306.24 4657.62 248.48 o -10 2 2 3975.46 4393.67 212.62 o -9 2 2 39854.71 39045.45 690.20 o -8 2 2 17551.63 18150.72 392.26 o -7 2 2 3240.47 3472.45 173.36 o -6 2 2 3464.95 3724.96 205.20 o -5 2 2 58303.69 59003.23 821.38 o -4 2 2 6754.56 7011.91 191.90 o -3 2 2 6801.82 6741.70 212.01 o -2 2 2 233.53 332.10 75.50 o -1 2 2 35653.54 35675.00 571.20 o 0 2 2 165.13 222.81 71.61 o 1 2 2 22237.57 22336.63 464.47 o 2 2 2 24707.46 24716.50 422.47 o 3 2 2 2563.42 2379.75 139.26 o 4 2 2 3393.59 3604.06 159.17 o 5 2 2 33450.12 33649.92 459.95 o 6 2 2 59679.47 59277.08 744.37 o 7 2 2 5234.28 5573.21 216.21 o 8 2 2 9418.84 9804.23 328.60 o 9 2 2 22039.71 21302.72 559.16 o 10 2 2 48669.24 46483.38 827.00 o 11 2 2 16887.65 16956.87 444.95 o 12 2 2 8511.65 7939.01 345.73 o 13 2 2 8332.65 7708.87 363.66 o 14 2 2 20357.30 20523.30 638.97 o 15 2 2 16870.75 16053.28 1277.67 o 16 2 2 3646.49 3473.07 554.57 o 17 2 2 2760.88 1658.81 491.10 o -16 3 2 32.15 -281.74 281.74 o -15 3 2 19514.93 22004.48 765.21 o -14 3 2 10747.03 12186.70 873.45 o -13 3 2 3996.02 4631.45 872.58 o -12 3 2 527.52 211.41 214.79 o -11 3 2 32675.50 34074.65 906.63 o -10 3 2 23524.91 24037.75 617.46 o -9 3 2 7857.67 8134.13 356.27 o -8 3 2 284.93 252.38 131.64 o -7 3 2 23766.25 24312.87 556.69 o -6 3 2 29659.98 29638.95 551.34 o -5 3 2 8982.80 9598.96 287.72 o -4 3 2 2154.47 2537.43 147.62 o -3 3 2 1468.55 1414.64 163.16 o -2 3 2 16868.98 16366.44 338.29 o -1 3 2 6627.24 6691.91 215.36 o 0 3 2 16900.79 17484.18 357.18 o 1 3 2 8986.70 8924.06 254.84 o 2 3 2 3898.83 3827.43 182.65 o 3 3 2 3299.37 3382.68 203.51 o 4 3 2 31076.07 31951.34 764.33 o 5 3 2 21928.93 21839.39 404.32 o 6 3 2 1023.08 1225.30 120.48 o 7 3 2 1168.43 1130.54 167.47 o 8 3 2 30071.16 30253.98 631.62 o 9 3 2 16727.96 16246.59 520.84 o 10 3 2 966.85 952.00 185.52 o 11 3 2 556.38 568.76 217.31 o 12 3 2 20280.18 19669.47 633.78 o 13 3 2 9355.61 9785.43 473.23 o 14 3 2 575.00 535.72 258.66 o 15 3 2 735.52 842.04 339.70 o 16 3 2 9143.28 10640.40 833.59 o -15 4 2 132.86 308.88 322.61 o -14 4 2 6150.99 6049.92 529.47 o -13 4 2 6506.46 7049.18 538.06 o -12 4 2 9052.35 9211.72 573.75 o -11 4 2 902.94 731.72 282.02 o -10 4 2 10462.85 10502.99 466.11 o -9 4 2 8380.37 8742.83 413.70 o -8 4 2 18058.18 18796.27 690.07 o -7 4 2 950.58 1108.61 195.88 o -6 4 2 12969.80 13010.61 436.87 o -5 4 2 8110.45 7744.84 457.56 o -4 4 2 18340.13 18433.53 501.14 o -3 4 2 554.39 257.07 193.05 o -2 4 2 11648.02 12393.89 354.19 o -1 4 2 2382.56 2414.40 213.01 o 0 4 2 7649.01 8126.29 294.08 o 1 4 2 511.30 744.60 139.43 o 2 4 2 8716.13 8969.03 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