# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' TPP2M1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 573.87 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8409 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 7.1572 _cell_length_b 14.8616 _cell_length_c 10.5152 _cell_angle_alpha 90.000 _cell_angle_beta 103.512 _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 101330.23 94819.51 1298.81 o 4 0 0 9123.33 9652.09 185.66 o 6 0 0 1559.55 1766.63 176.59 o 8 0 0 826.32 1205.36 172.21 o 1 1 0 1360.55 1722.02 730.33 o 2 1 0 5527.13 6281.37 276.04 o 3 1 0 11082.78 10865.50 278.85 o 4 1 0 5488.43 6016.32 126.96 o 5 1 0 907.55 1052.80 124.04 o 6 1 0 52298.54 51772.16 1035.35 o 7 1 0 714.31 791.10 122.61 o 8 1 0 2209.98 2575.32 121.38 o 0 2 0 12198.37 9687.25 220.20 o 1 2 0 992.32 982.17 924.70 o 2 2 0 50651.92 52410.20 911.49 o 3 2 0 4777.00 5300.39 170.99 o 4 2 0 54128.80 53697.89 1073.92 o 5 2 0 1742.38 1696.62 169.66 o 6 2 0 2396.93 2708.78 169.25 o 7 2 0 183.11 166.20 166.20 o 8 2 0 56.90 0.00 164.06 o 1 3 0 5998.50 6241.17 525.90 o 2 3 0 27773.84 27220.83 537.21 o 3 3 0 760.20 1244.19 1555.29 o 4 3 0 16773.98 15875.89 348.90 o 5 3 0 9262.08 9114.06 168.74 o 6 3 0 16991.97 15668.01 516.53 o 7 3 0 2576.67 2425.10 161.61 o 8 3 0 247.66 318.23 159.17 o 0 4 0 86424.23 94103.26 1522.68 o 1 4 0 46759.07 47358.84 1607.10 o 2 4 0 125.52 140.32 1403.36 o 3 4 0 13537.57 13375.08 483.41 o 4 4 0 3268.72 3587.16 155.91 o 5 4 0 24283.40 23246.66 867.47 o 6 4 0 905.54 939.31 156.52 o 7 4 0 1812.72 1407.63 156.42 o 8 4 0 319.38 616.90 154.17 o 1 5 0 120893.23 128248.72 2969.75 o 2 5 0 64.76 143.07 1430.87 o 3 5 0 14201.01 14408.44 313.24 o 4 5 0 3425.24 3632.30 151.32 o 5 5 0 1210.27 1218.31 152.34 o 6 5 0 3151.23 3382.24 153.77 o 7 5 0 673.54 756.50 151.22 o 0 6 0 18943.50 20256.13 743.35 o 1 6 0 933.78 945.72 158.81 o 2 6 0 13909.87 13779.52 324.24 o 3 6 0 42810.85 44400.92 1078.50 o 4 6 0 12970.44 13025.67 313.85 o 5 6 0 80561.41 80390.48 1756.13 o 6 6 0 67.54 298.87 149.49 o 7 6 0 26.19 0.00 148.37 o 1 7 0 5952.35 4737.63 363.22 o 2 7 0 1293.80 1362.90 151.42 o 3 7 0 17178.04 17079.32 478.82 o 4 7 0 16357.62 17038.35 477.70 o 5 7 0 9013.87 9201.19 306.72 o 6 7 0 7242.66 7176.86 152.75 o 7 7 0 11181.84 10250.14 306.00 o 0 8 0 0.75 0.00 152.75 o 1 8 0 27085.95 21280.51 498.90 o 2 8 0 2501.18 2007.62 154.38 o 3 8 0 278.54 449.48 149.79 o 4 8 0 518.07 600.59 150.20 o 5 8 0 7806.59 8385.08 155.29 o 6 8 0 191.15 298.97 149.59 o 7 8 0 1.45 0.00 147.45 o 1 9 0 11865.76 10177.18 1001.06 o 2 9 0 175.64 152.24 152.24 o 3 9 0 12113.03 12781.11 319.56 o 4 9 0 2676.51 2924.10 153.87 o 5 9 0 2095.00 2297.32 153.15 o 6 9 0 3892.45 4140.26 153.36 o 7 9 0 324.92 297.75 148.87 o 0 10 0 128795.09 166305.81 2737.62 o 1 10 0 5164.37 5210.32 481.37 o 2 10 0 5652.44 4986.74 155.80 o 3 10 0 641.60 611.19 152.75 o 4 10 0 200.29 153.56 153.56 o 5 10 0 9579.77 10684.13 318.94 o 6 10 0 3542.22 3884.60 155.40 o 1 11 0 4008.20 3957.77 103.55 o 2 11 0 8244.67 6935.15 154.07 o 3 11 0 12489.70 11795.44 318.74 o 4 11 0 1448.01 1556.71 155.70 o 5 11 0 33.29 156.11 156.11 o 6 11 0 24625.69 26723.05 840.36 o 0 12 0 527.76 550.46 137.56 o 1 12 0 6303.63 6668.76 325.41 o 2 12 0 394.17 584.19 146.12 o 3 12 0 5899.69 5243.93 154.28 o 4 12 0 15476.81 15909.82 487.08 o 5 12 0 4654.95 4800.67 160.08 o 6 12 0 75.26 157.74 157.74 o 1 13 0 637.23 691.13 97.70 o 2 13 0 42571.53 43411.89 1491.29 o 3 13 0 1063.76 746.41 149.28 o 4 13 0 3091.68 2949.78 155.29 o 5 13 0 2229.80 2543.81 158.96 o 0 14 0 4026.60 3879.91 133.79 o 1 14 0 2061.30 2038.92 96.14 o 2 14 0 4235.37 4226.17 140.93 o 3 14 0 75.71 145.82 145.82 o 4 14 0 1741.74 1378.90 153.15 o 5 14 0 2786.28 3008.37 158.35 o 1 15 0 2018.04 1999.60 98.74 o 2 15 0 322.99 406.78 135.53 o 3 15 0 560.64 285.22 142.56 o 4 15 0 3821.43 3478.94 151.32 o 0 16 0 1542.32 1495.68 124.62 o 1 16 0 97.79 64.74 91.53 o 2 16 0 1579.32 1584.53 132.06 o 3 16 0 9331.27 9359.84 287.97 o 1 17 0 756.64 955.31 89.78 o 2 17 0 1800.68 1932.72 128.80 o -7 0 1 6730.35 7335.11 174.66 o -5 0 1 103.13 345.13 172.62 o -3 0 1 8630.48 10781.54 182.71 o -1 0 1 883.62 1678.79 1678.79 o 1 0 1 3183.44 3062.97 1274.00 o 3 0 1 13245.32 13050.02 395.47 o 5 0 1 23241.36 24427.06 992.91 o 7 0 1 13764.38 13954.78 372.14 o -8 1 1 2984.20 3111.30 118.87 o -7 1 1 11346.70 12390.58 248.53 o -6 1 1 7695.64 8154.52 127.12 o -5 1 1 3365.20 3808.28 122.38 o -4 1 1 114890.57 104091.27 3134.72 o -3 1 1 5868.54 6395.06 383.65 o -2 1 1 3609.23 4245.81 340.24 o -1 1 1 394.94 682.33 756.50 o 0 1 1 3291.90 2989.21 160.10 o 1 1 1 86.85 63.70 634.06 o 2 1 1 1183.07 1313.88 1159.13 o 3 1 1 20481.01 20114.69 420.33 o 4 1 1 16407.16 16180.92 668.56 o 5 1 1 32967.89 33708.35 1044.82 o 6 1 1 4511.78 4655.16 390.83 o 7 1 1 113.29 265.10 124.93 o 8 1 1 16842.60 18276.25 303.52 o -8 2 1 424.03 485.55 161.82 o -7 2 1 74.76 327.61 163.75 o -6 2 1 3602.57 3682.64 167.42 o -5 2 1 1839.93 2009.25 167.52 o -4 2 1 59079.64 55352.54 1093.89 o -3 2 1 30403.55 31142.72 803.68 o -2 2 1 2140.03 2416.33 1610.92 o -1 2 1 698.54 1142.39 949.49 o 0 2 1 761.52 891.86 1049.15 o 1 2 1 41646.20 41467.06 1404.17 o 2 2 1 250854.84 268945.28 2614.73 o 3 2 1 96.06 165.48 1655.45 o 4 2 1 1439.55 1704.67 170.48 o 5 2 1 2499.63 2405.84 171.80 o 6 2 1 2556.36 2574.28 171.60 o 7 2 1 20476.45 19960.51 539.45 o 8 2 1 1569.49 1664.73 166.50 o -8 3 1 2324.37 2222.52 158.76 o -7 3 1 2936.89 2890.47 160.59 o -6 3 1 19.01 160.19 160.19 o -5 3 1 6514.06 6485.68 166.30 o -4 3 1 63366.02 61474.95 1267.52 o -3 3 1 11860.08 12849.48 507.25 o -2 3 1 5261.48 5809.07 152.85 o -1 3 1 34796.38 34094.71 1210.46 o 0 3 1 1801.02 1685.39 1134.42 o 1 3 1 171290.33 193565.39 3175.38 o 2 3 1 76746.90 74112.07 1089.91 o 3 3 1 5.35 153.05 1530.83 o 4 3 1 25032.38 23982.58 726.74 o 5 3 1 10522.17 10221.30 340.75 o 6 3 1 18095.06 16787.38 519.18 o 7 3 1 14238.72 13075.09 339.63 o -8 4 1 22400.22 21869.19 652.87 o -7 4 1 1041.17 930.64 155.19 o -6 4 1 8236.44 8047.28 321.90 o -5 4 1 0.87 155.29 155.29 o -4 4 1 3959.69 4072.71 156.62 o -3 4 1 59320.93 59355.85 1009.51 o -2 4 1 4486.20 4225.96 145.72 o -1 4 1 25918.53 25332.08 356.64 o 0 4 1 919.16 887.68 1141.13 o 1 4 1 7414.45 6816.94 479.79 o 2 4 1 9656.39 9713.23 308.35 o 3 4 1 153.82 291.74 1458.58 o 4 4 1 323.19 305.90 152.95 o 5 4 1 9525.55 9902.05 324.65 o 6 4 1 10048.89 9381.35 323.43 o 7 4 1 9492.98 8064.09 161.31 o -8 5 1 162.27 448.87 149.69 o -7 5 1 1862.77 1672.27 152.03 o -6 5 1 1571.36 1524.41 152.44 o -5 5 1 1213.52 1525.43 152.54 o -4 5 1 7887.73 7782.24 155.60 o -3 5 1 554.68 871.03 1451.76 o -2 5 1 79759.98 79102.27 1275.88 o -1 5 1 18307.77 17875.03 1475.65 o 0 5 1 101848.06 85527.16 1075.10 o 1 5 1 5556.72 4391.33 518.36 o 2 5 1 25387.65 24570.94 701.98 o 3 5 1 9642.42 9846.11 307.74 o 4 5 1 5.51 296.83 148.47 o 5 5 1 7644.00 7479.19 155.80 o 6 5 1 357.84 304.58 152.34 o 7 5 1 1860.84 2134.58 152.44 o -7 6 1 6785.00 5768.41 151.73 o -6 6 1 42.96 0.00 149.28 o -5 6 1 169.60 298.56 149.28 o -4 6 1 146.66 147.55 147.55 o -3 6 1 72710.59 72928.71 1402.44 o -2 6 1 13350.02 13690.76 311.10 o -1 6 1 6810.08 6422.78 369.94 o 0 6 1 5637.84 5011.46 116.15 o 1 6 1 4.42 0.00 1106.07 o 2 6 1 8897.02 8790.94 162.83 o 3 6 1 17840.92 17518.81 482.19 o 4 6 1 2456.98 2385.05 149.08 o 5 6 1 583.50 898.14 149.69 o 6 6 1 14557.30 13824.66 471.28 o 7 6 1 8801.92 8256.38 305.80 o -7 7 1 1370.32 1034.58 147.86 o -6 7 1 113.17 445.40 148.47 o -5 7 1 540.66 596.82 149.18 o -4 7 1 606.85 592.95 148.26 o -3 7 1 10905.34 11204.32 311.20 o -2 7 1 369.19 440.10 146.73 o -1 7 1 85.00 145.69 1029.55 o 0 7 1 2003.62 1958.05 110.60 o 1 7 1 74150.55 72612.06 3631.94 o 2 7 1 8.91 0.00 155.19 o 3 7 1 17454.55 17411.40 488.20 o 4 7 1 1213.83 1341.40 149.08 o 6 7 1 155.38 148.87 148.87 o 7 7 1 3931.10 3279.62 149.08 o -7 8 1 13548.74 13529.35 307.43 o -6 8 1 68.81 -149.08 149.08 o -5 8 1 32950.02 33604.30 1182.03 o -4 8 1 25664.04 25389.60 1002.28 o -3 8 1 6525.83 7496.21 153.05 o -2 8 1 3981.02 3793.81 151.73 o -1 8 1 8415.02 7074.53 390.83 o 0 8 1 5300.20 5090.48 110.75 o 1 8 1 65589.53 68166.13 3484.85 o 2 8 1 62671.44 61164.25 1436.78 o 3 8 1 908.27 913.32 152.14 o 4 8 1 5078.04 4920.61 153.77 o 5 8 1 1011.45 1361.07 151.22 o 6 8 1 1281.44 1200.88 150.10 o 7 8 1 10427.91 9758.37 304.88 o -7 9 1 4810.08 4659.75 150.40 o -6 9 1 16901.83 17377.47 478.31 o -5 9 1 6210.61 6394.99 156.01 o -4 9 1 45753.00 48887.64 1432.60 o -3 9 1 1396.97 1510.55 151.12 o -2 9 1 18632.85 18512.12 495.84 o -1 9 1 29489.37 23290.03 548.62 o 0 9 1 50.32 -74.03 104.69 o 1 9 1 6256.90 6465.50 578.58 o 2 9 1 6064.02 5409.83 159.06 o 3 9 1 8133.69 8301.01 159.57 o 4 9 1 11966.55 12020.64 320.47 o 5 9 1 15471.97 16344.22 480.66 o 6 9 1 9.73 0.00 151.32 o -6 10 1 12375.89 13105.25 319.66 o -5 10 1 10190.03 10810.17 317.93 o -4 10 1 1916.96 2002.01 153.97 o -3 10 1 20894.84 21941.64 1146.16 o -2 10 1 1962.05 2112.68 150.81 o -1 10 1 24969.38 20489.72 1177.14 o 0 10 1 28403.35 31970.07 751.28 o 1 10 1 944.76 967.30 104.37 o 2 10 1 6301.61 5191.46 157.33 o 3 10 1 3248.72 2948.86 155.19 o 4 10 1 815.70 925.04 154.07 o 5 10 1 865.77 774.43 154.89 o 6 10 1 16.68 0.00 153.56 o -6 11 1 19.77 0.00 155.29 o -5 11 1 1665.22 1723.93 156.72 o -4 11 1 22845.95 24525.70 676.51 o -3 11 1 4385.04 4498.44 155.09 o -2 11 1 4002.60 3625.37 151.01 o -1 11 1 2394.43 2189.71 320.68 o 0 11 1 9323.71 10101.69 208.52 o 1 11 1 5932.09 6197.88 310.69 o 2 11 1 1966.32 1657.39 150.71 o 3 11 1 674.12 761.39 152.34 o 4 11 1 16208.45 16256.38 492.68 o 5 11 1 4821.69 5232.73 158.56 o 6 11 1 205.33 311.81 155.91 o -6 12 1 387.29 315.38 157.64 o -5 12 1 1189.60 1422.51 158.15 o -4 12 1 17.85 0.00 155.09 o -3 12 1 1249.22 1063.42 151.93 o -2 12 1 19124.11 15026.96 316.40 o -1 12 1 2094.52 1986.24 162.12 o 0 12 1 5030.01 5492.42 294.85 o 1 12 1 8129.88 8962.62 272.78 o 2 12 1 66769.85 73036.93 1844.37 o 3 12 1 13970.45 12118.36 314.77 o 4 12 1 5344.80 5482.38 156.62 o 5 12 1 25.85 0.00 156.72 o -5 13 1 6432.89 7088.72 322.31 o -4 13 1 11800.21 12252.35 483.61 o -3 13 1 180.69 0.00 149.49 o -2 13 1 425.04 143.47 143.47 o -1 13 1 523.63 583.48 140.16 o 0 13 1 987.03 828.26 133.28 o 1 13 1 2499.32 2650.90 133.49 o 2 13 1 14375.47 15381.06 447.95 o 3 13 1 120.11 0.00 147.35 o 4 13 1 12656.82 10860.51 319.45 o 5 13 1 1268.91 1416.19 157.43 o -5 14 1 247.41 158.05 158.05 o -4 14 1 4302.34 4058.24 156.11 o -2 14 1 41039.72 40932.99 1439.02 o -1 14 1 2167.49 1891.25 95.51 o 0 14 1 1278.36 1385.44 93.13 o 1 14 1 717.88 745.60 95.17 o 2 14 1 656.73 276.25 138.07 o 3 14 1 693.43 576.55 144.19 o 4 14 1 830.21 905.48 150.81 o -4 15 1 2073.19 1836.12 153.05 o -3 15 1 1428.66 1600.33 145.51 o -2 15 1 9012.62 8761.90 282.67 o -1 15 1 19753.34 21869.51 497.12 o 0 15 1 30933.38 33498.23 905.20 o 1 15 1 388.06 395.58 93.26 o 2 15 1 8421.30 9272.01 276.76 o 3 15 1 1451.29 1411.10 141.13 o 4 15 1 3728.15 3276.87 297.85 o -3 16 1 351.57 423.90 141.33 o -2 16 1 2263.83 2013.83 134.30 o -1 16 1 3696.53 3857.09 162.27 o 0 16 1 8043.69 8492.00 181.97 o 1 16 1 465.61 258.62 91.40 o 2 16 1 44.17 -130.02 130.02 o 3 16 1 5.39 0.00 136.54 o -2 17 1 1416.97 1565.78 130.43 o -1 17 1 320.06 393.87 120.65 o 0 17 1 106.10 61.47 183.88 o 1 17 1 1014.40 906.04 94.00 o 2 17 1 38.01 0.00 126.25 o -8 0 2 6739.04 7516.18 167.01 o -6 0 2 9082.81 10137.33 349.51 o -4 0 2 11933.29 12448.41 360.82 o -2 0 2 189619.70 170608.02 1874.84 o 0 0 2 89.32 2700.11 1276.13 o 2 0 2 8.73 181.07 1811.46 o 4 0 2 63028.69 56495.64 1222.79 o 6 0 2 312.06 367.96 183.93 o -8 1 2 12143.62 12888.96 438.88 o -7 1 2 4039.38 4514.78 150.81 o -6 1 2 113.81 248.99 117.38 o -5 1 2 53.34 0.00 1174.73 o -4 1 2 9004.94 9664.36 123.11 o -3 1 2 19034.68 17897.75 1356.18 o -2 1 2 168613.16 166039.98 8850.30 o -1 1 2 1152.70 1373.52 806.38 o 0 1 2 415.06 629.16 698.38 o 1 1 2 2379.03 2496.99 217.25 o 2 1 2 17399.88 17259.76 1740.18 o 3 1 2 14328.25 14670.74 374.38 o 4 1 2 54106.73 48543.27 949.60 o 5 1 2 1723.75 1740.46 129.31 o 6 1 2 5670.97 5749.76 131.18 o 7 1 2 7456.42 7643.97 130.12 o -8 2 2 2903.25 3372.35 160.59 o -7 2 2 6610.59 7245.84 164.67 o -6 2 2 3425.17 3624.65 164.77 o -5 2 2 7763.36 7806.19 169.66 o -4 2 2 658.94 655.72 1639.25 o -3 2 2 11120.45 11171.51 349.11 o -2 2 2 33325.85 33723.52 616.90 o -1 2 2 36483.18 36642.47 432.98 o 0 2 2 29482.18 27865.42 1733.87 o 1 2 2 49996.84 41846.04 3080.11 o 2 2 2 389.47 435.72 1452.27 o 3 2 2 18350.61 18635.01 553.52 o 4 2 2 6693.10 6896.74 176.90 o 5 2 2 40.51 0.00 171.39 o 6 2 2 4289.51 4332.45 173.33 o 7 2 2 571.65 679.26 169.76 o -8 3 2 2013.98 2035.03 156.52 o -7 3 2 162.64 314.87 157.43 o -6 3 2 2305.65 2238.72 159.98 o -5 3 2 10165.83 10357.23 334.13 o -4 3 2 2065.95 2244.02 160.29 o -3 3 2 5491.13 6287.28 161.20 o -2 3 2 55084.68 54174.68 846.48 o -1 3 2 2767.07 2673.51 969.00 o 0 3 2 94506.45 99370.29 1420.42 o 1 3 2 16.08 83.94 1184.69 o 2 3 2 63364.73 59444.80 1010.94 o 3 3 2 5139.28 5416.45 154.78 o 4 3 2 39493.63 38833.56 951.74 o 5 3 2 162.71 0.00 162.94 o 6 3 2 215.03 163.34 163.34 o 7 3 2 10022.07 9409.06 335.96 o -8 4 2 11030.14 10666.80 313.75 o -7 4 2 14121.03 13853.50 483.21 o -6 4 2 24152.60 21478.10 671.21 o -5 4 2 4363.57 4562.33 157.33 o -4 4 2 25853.81 26255.44 695.46 o -3 4 2 30653.30 29818.95 714.21 o -2 4 2 127015.84 124216.59 1521.05 o -1 4 2 11079.25 10990.85 663.92 o 0 4 2 1371.99 1417.20 105.38 o 1 4 2 1450.41 1179.04 118.89 o 2 4 2 2105.31 2139.98 152.85 o 3 4 2 81010.83 78437.79 1444.83 o 4 4 2 11858.41 11930.35 322.41 o 5 4 2 6.83 0.00 155.70 o 6 4 2 1000.54 1099.49 157.13 o 7 4 2 86.12 156.01 156.01 o -8 5 2 1491.16 1346.80 149.69 o -7 5 2 19566.22 17676.85 482.08 o -6 5 2 845.96 758.54 151.63 o -5 5 2 140.72 150.91 150.91 o -4 5 2 6606.59 6658.09 154.89 o -3 5 2 117137.69 120080.80 1850.90 o -2 5 2 70.16 139.60 1395.51 o -1 5 2 2348.22 2360.01 237.73 o 0 5 2 10522.84 9893.98 396.44 o 1 5 2 139.23 310.69 172.52 o 2 5 2 10812.17 10708.68 334.64 o 3 5 2 23639.61 24304.58 826.71 o 4 5 2 3239.79 3442.56 149.69 o 5 5 2 4067.77 3698.12 154.07 o 6 5 2 778.90 761.19 152.24 o 7 5 2 60.07 0.00 151.22 o -7 6 2 3586.82 3445.31 149.79 o -6 6 2 29308.40 28361.79 1147.59 o -5 6 2 8539.55 8651.24 308.96 o -4 6 2 15232.38 15297.30 478.01 o -3 6 2 2211.01 2627.47 146.02 o -2 6 2 24323.78 24297.34 656.74 o -1 6 2 54716.82 55148.50 963.46 o 0 6 2 3129.98 2657.49 110.27 o 1 6 2 711.77 805.74 113.84 o 2 6 2 2102.80 2109.21 162.33 o 3 6 2 71498.09 69923.71 1382.67 o 4 6 2 9622.75 9697.13 307.84 o 5 6 2 1123.61 1047.73 149.69 o 6 6 2 557.18 598.45 149.69 o 7 6 2 1058.90 1040.70 148.67 o -7 7 2 3042.40 2664.97 148.06 o -6 7 2 2571.54 2691.46 149.49 o -5 7 2 238.16 296.73 148.47 o -4 7 2 1036.79 1187.33 148.47 o -3 7 2 467.73 582.56 145.61 o -2 7 2 5872.80 6254.06 148.87 o -1 7 2 16779.49 15060.85 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