# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' s2548a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 669.90 _exptl_crystal_F_000 1740.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7012 _cell_length_b 15.1862 _cell_length_c 19.8391 _cell_angle_alpha 99.214 _cell_angle_beta 90.725 _cell_angle_gamma 103.759 _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 1 0 0 21729.64 21458.85 748.51 o 2 0 0 2796.63 2702.80 128.57 o 3 0 0 928.05 1019.37 96.94 o 4 0 0 16822.46 17238.23 533.82 o 5 0 0 471.16 381.54 119.83 o 6 0 0 12849.28 12342.74 401.92 o 7 0 0 7079.56 7232.56 379.04 o 8 0 0 6501.34 6437.03 301.65 o 9 0 0 469.10 316.21 294.58 o 10 0 0 11.78 200.96 214.69 o -11 1 0 8698.82 7367.78 525.91 o -10 1 0 4433.08 3881.52 583.75 o -9 1 0 317.20 235.50 193.47 o -8 1 0 1926.16 1908.93 203.04 o -7 1 0 3800.89 4619.63 2182.71 o -6 1 0 19983.19 19994.28 598.31 o -5 1 0 65784.38 62207.98 1822.81 o -4 1 0 35224.25 34989.47 1051.41 o -3 1 0 4088.56 3768.77 182.24 o -2 1 0 3982.31 4173.19 265.45 o -1 1 0 4105.65 4342.53 172.25 o 1 1 0 69487.84 72323.49 2410.30 o 2 1 0 18088.06 17925.57 583.75 o 3 1 0 4104.10 4141.98 163.52 o 4 1 0 16538.52 16429.80 531.32 o 5 1 0 11278.37 11421.56 414.82 o 6 1 0 12195.73 11458.59 534.65 o 7 1 0 400.14 274.61 146.46 o 8 1 0 6386.76 6057.99 403.59 o 9 1 0 12602.63 12690.16 481.39 o 10 1 0 5867.00 6155.77 505.11 o -11 2 0 910.43 801.35 411.91 o -10 2 0 870.29 881.65 349.08 o -9 2 0 2987.63 3119.70 262.12 o -8 2 0 127.13 124.41 122.74 o -7 2 0 23.94 65.74 71.98 o -6 2 0 394.36 287.92 158.94 o -5 2 0 208972.22 202606.88 6017.21 o -4 2 0 65578.78 62557.07 3725.91 o -3 2 0 18584.62 18422.36 600.39 o -2 2 0 3871.52 3811.21 171.84 o -1 2 0 50605.67 51240.36 1719.62 o 0 2 0 67999.13 68879.68 2324.59 o 1 2 0 32490.59 34115.72 1128.80 o 2 2 0 29484.85 30189.26 1015.21 o 3 2 0 1779.77 1908.93 108.18 o 4 2 0 12218.68 12599.45 513.02 o 5 2 0 135.75 429.38 212.61 o 6 2 0 7466.27 7308.70 292.91 o 7 2 0 13522.21 13146.17 510.93 o 8 2 0 10977.22 11362.48 756.42 o 9 2 0 1717.78 1303.55 301.24 o 10 2 0 0.32 133.56 153.11 o -11 3 0 1526.11 1616.85 395.68 o -10 3 0 29878.14 30715.59 1021.45 o -9 3 0 4939.77 5088.96 293.33 o -8 3 0 697.32 536.32 344.92 o -7 3 0 9389.00 9632.04 446.44 o -6 3 0 4667.93 4011.34 307.48 o -5 3 0 948.77 961.96 209.28 o -4 3 0 32012.18 32733.95 985.67 o -3 3 0 2117.02 2054.14 126.49 o -2 3 0 26540.53 26372.23 839.63 o -1 3 0 24843.31 25193.08 837.13 o 0 3 0 14621.73 14805.46 514.68 o 1 3 0 18098.08 17953.87 1186.63 o 2 3 0 1818.88 1602.70 169.34 o 3 3 0 10630.29 10291.51 528.41 o 4 3 0 17015.26 17841.53 523.83 o 5 3 0 2917.05 2833.03 159.36 o 6 3 0 52736.79 51990.95 1432.12 o 7 3 0 18778.89 18802.24 634.92 o 8 3 0 12275.36 12360.21 422.31 o 9 3 0 10779.04 12508.33 558.78 o 10 3 0 6621.96 6977.92 538.81 o -10 4 0 13678.99 14108.96 592.07 o -9 4 0 25283.49 26901.05 825.07 o -8 4 0 6521.87 6163.26 291.67 o -7 4 0 343.63 135.22 112.76 o -6 4 0 3087.48 3188.35 188.48 o -5 4 0 93029.58 89509.30 2685.32 o -4 4 0 28313.89 28689.74 865.84 o -3 4 0 7344.54 7129.37 267.53 o -2 4 0 4925.82 5469.67 213.03 o -1 4 0 22058.79 23195.11 760.99 o 0 4 0 15148.21 16435.21 555.45 o 1 4 0 27238.33 28092.26 889.14 o 2 4 0 4575.97 4830.17 198.05 o 3 4 0 154946.83 159166.19 4756.94 o 4 4 0 140.08 109.43 85.29 o 5 4 0 3286.52 3415.94 173.50 o 6 4 0 7.50 44.94 50.34 o 7 4 0 6708.96 6760.73 347.42 o 8 4 0 5108.88 5044.44 439.37 o 9 4 0 80.67 298.74 278.77 o 10 4 0 84.79 245.48 255.88 o -11 5 0 2711.26 2795.58 360.73 o -10 5 0 1322.32 1333.51 288.75 o -9 5 0 750.89 585.00 305.81 o -8 5 0 1337.95 1504.93 193.06 o -7 5 0 3265.05 3440.07 547.97 o -6 5 0 2140.46 1980.91 189.31 o -5 5 0 5620.77 5319.05 391.94 o -4 5 0 28501.00 27403.67 809.26 o -3 5 0 122.46 194.31 73.23 o -2 5 0 77.67 105.68 71.15 o -1 5 0 6681.87 7634.90 287.50 o 0 5 0 1077.35 1151.68 105.27 o 1 5 0 35405.73 36665.40 1124.64 o 2 5 0 42411.89 42531.17 1759.15 o 3 5 0 19.96 58.25 58.25 o 4 5 0 52673.14 53880.32 2201.01 o 5 5 0 52042.27 50698.22 1659.29 o 6 5 0 5568.21 5634.01 319.96 o 7 5 0 22676.86 22701.23 1002.31 o 8 5 0 10079.84 10105.11 422.31 o 9 5 0 507.36 549.21 283.76 o -11 6 0 123.87 149.37 165.18 o -10 6 0 20642.66 21337.36 751.84 o -9 6 0 24731.65 25474.35 1202.44 o -8 6 0 154.28 122.32 116.50 o -7 6 0 233.60 218.02 148.12 o -6 6 0 30086.46 30291.20 868.34 o -5 6 0 8039.92 7658.61 521.34 o -4 6 0 29130.60 29721.60 1115.49 o -3 6 0 332.29 243.82 99.86 o -2 6 0 94904.27 99817.45 3081.42 o -1 6 0 31466.51 32599.14 1528.23 o 0 6 0 13598.69 13439.08 451.85 o 1 6 0 1742.68 1875.23 134.81 o 2 6 0 6681.58 6798.18 261.29 o 3 6 0 2183.80 2267.17 352.41 o 4 6 0 7278.15 7328.67 263.37 o 5 6 0 117.04 122.32 96.53 o 6 6 0 6959.83 6578.49 455.18 o 7 6 0 15298.46 14495.49 484.72 o 8 6 0 10753.30 10779.14 479.31 o 9 6 0 1407.66 1361.38 324.54 o -11 7 0 523.81 233.00 227.17 o -10 7 0 8889.14 8502.82 632.84 o -9 7 0 9208.69 9433.99 420.23 o -8 7 0 577.31 386.11 188.90 o -7 7 0 7243.80 7321.60 294.16 o -6 7 0 9216.29 9004.19 327.45 o -5 7 0 307.91 219.69 111.51 o -4 7 0 947.80 870.42 107.76 o -3 7 0 12623.01 13351.71 418.57 o -2 7 0 8699.82 8961.33 327.03 o -1 7 0 22812.74 24807.80 901.21 o 0 7 0 82488.16 86828.96 2632.06 o 1 7 0 63417.38 66007.54 1965.93 o 2 7 0 123338.16 125669.16 3841.17 o 3 7 0 14339.14 14902.82 457.26 o 4 7 0 11672.36 11364.56 652.40 o 5 7 0 410.57 482.64 146.46 o 6 7 0 4963.33 4966.22 242.15 o 7 7 0 2.59 42.44 52.42 o 8 7 0 1296.80 1090.94 314.13 o 9 7 0 7041.26 6511.92 341.18 o -11 8 0 1379.18 1185.80 345.34 o -10 8 0 2541.05 2580.05 394.85 o -9 8 0 5437.65 5471.75 402.34 o -8 8 0 1803.24 1597.30 253.80 o -7 8 0 8786.74 8627.64 344.92 o -6 8 0 35523.10 35579.87 1207.85 o -5 8 0 14732.60 14605.33 511.35 o -4 8 0 288.32 253.39 137.72 o -3 8 0 19926.01 19871.95 654.06 o -2 8 0 85119.75 85923.60 2671.59 o -1 8 0 11245.07 11626.26 438.12 o 0 8 0 33.09 55.34 60.75 o 1 8 0 1487.95 1606.03 221.35 o 2 8 0 7558.13 7845.43 395.27 o 3 8 0 71989.84 72621.81 2134.44 o 4 8 0 3304.40 3356.86 195.97 o 5 8 0 277.16 191.39 138.97 o 6 8 0 473.26 644.49 166.43 o 7 8 0 6974.65 7075.70 352.83 o 8 8 0 4172.81 3592.77 468.50 o -10 9 0 324.90 376.13 286.67 o -9 9 0 84.74 335.77 329.53 o -8 9 0 8547.69 8529.03 403.59 o -7 9 0 1086.74 944.06 208.87 o -6 9 0 66.14 60.75 66.16 o -5 9 0 13074.59 12687.66 885.81 o -4 9 0 35189.67 36183.18 1598.96 o -3 9 0 111007.66 113364.29 4382.89 o -2 9 0 6308.38 5771.73 247.98 o -1 9 0 57342.70 58331.87 1774.13 o 0 9 0 8269.56 8051.80 305.40 o 1 9 0 5503.51 5257.47 224.26 o 2 9 0 8073.78 8458.72 307.89 o 3 9 0 942.08 976.93 526.75 o 4 9 0 7496.36 7311.61 297.07 o 5 9 0 6102.96 6062.57 343.26 o 6 9 0 1530.13 1601.04 207.62 o 7 9 0 6794.30 6610.95 401.09 o 8 9 0 5.86 201.38 208.87 o -10 10 0 4718.68 3916.06 389.86 o -9 10 0 1906.49 1641.40 321.21 o -8 10 0 7624.55 7361.54 401.92 o -7 10 0 24448.47 23960.27 785.54 o -6 10 0 2089.90 2357.46 190.56 o -5 10 0 3509.93 3505.81 193.89 o -4 10 0 1279.42 1190.79 150.20 o -3 10 0 694.52 783.88 139.38 o -2 10 0 63480.80 64656.97 1879.81 o -1 10 0 1126.70 1172.90 141.05 o 0 10 0 2706.62 2424.44 184.32 o 1 10 0 140.87 105.27 98.19 o 2 10 0 413.87 197.63 144.79 o 3 10 0 15810.33 16708.98 520.09 o 4 10 0 912.05 584.16 178.91 o 5 10 0 2161.00 2209.34 222.18 o 6 10 0 7939.52 8645.53 375.30 o 7 10 0 9480.30 9384.48 479.73 o 8 10 0 1334.89 1051.41 347.84 o -10 11 0 3330.70 4207.31 420.65 o -9 11 0 3594.96 3116.79 619.11 o -8 11 0 16494.27 16171.84 651.57 o -7 11 0 23638.97 23968.17 1145.86 o -6 11 0 22281.60 22028.45 645.33 o -5 11 0 6072.66 6195.29 438.95 o -4 11 0 12062.68 12122.64 505.53 o -3 11 0 22352.83 22447.02 658.22 o -2 11 0 843.09 735.61 143.96 o -1 11 0 3663.62 3626.06 239.66 o 0 11 0 7606.90 7699.80 307.48 o 1 11 0 21480.64 22266.03 666.13 o 2 11 0 9831.11 10430.89 387.78 o 3 11 0 35.57 67.82 78.64 o 4 11 0 9499.90 9525.94 376.13 o 5 11 0 18505.17 18155.66 615.78 o 6 11 0 3086.78 3362.27 327.86 o 7 11 0 283.34 191.81 189.73 o -10 12 0 3610.82 2833.44 916.19 o -9 12 0 400.49 884.98 351.58 o -8 12 0 50.91 95.70 111.92 o -7 12 0 3618.45 3399.30 448.11 o -6 12 0 1354.06 1339.33 197.63 o -5 12 0 568.09 459.76 205.96 o -4 12 0 1495.08 1597.71 168.51 o -3 12 0 6801.15 6541.88 276.27 o -2 12 0 23909.98 24362.19 705.24 o -1 12 0 423.53 448.11 191.39 o 0 12 0 4478.80 4439.89 375.71 o 1 12 0 310.53 180.16 148.54 o 2 12 0 28437.77 29569.31 873.75 o 3 12 0 2955.76 2944.53 237.58 o 4 12 0 2840.27 2855.08 413.99 o 5 12 0 24012.67 25125.68 834.64 o 6 12 0 21798.43 22228.16 764.74 o -9 13 0 8352.09 8576.88 526.33 o -8 13 0 14112.01 13665.43 719.39 o -7 13 0 7724.71 7852.50 835.47 o -6 13 0 3524.45 3670.58 361.15 o -5 13 0 4913.89 4731.14 257.96 o -4 13 0 3876.31 3815.37 359.90 o -3 13 0 154.92 234.25 154.78 o -2 13 0 602.35 578.75 270.45 o -1 13 0 8536.56 8785.75 670.29 o 0 13 0 50052.66 50706.12 1504.51 o 1 13 0 36.55 52.01 64.49 o 2 13 0 3356.72 3016.93 421.48 o 3 13 0 97.54 92.78 104.85 o 4 13 0 5710.34 5997.66 371.55 o 5 13 0 1169.29 1263.19 334.94 o 6 13 0 240.93 627.02 562.53 o -9 14 0 370.38 270.03 262.12 o -8 14 0 4181.16 4563.05 436.46 o -7 14 0 8126.67 8453.31 697.33 o -6 14 0 141.28 78.64 91.12 o -5 14 0 4088.28 4112.03 280.85 o -4 14 0 1458.65 1436.28 242.57 o -3 14 0 6581.89 6706.23 311.22 o -2 14 0 907.65 748.10 191.39 o -1 14 0 12228.07 11776.05 422.73 o 0 14 0 12819.52 12389.75 456.85 o 1 14 0 41862.67 42108.85 1276.51 o 2 14 0 15853.73 15477.41 544.64 o 3 14 0 1976.16 1936.81 314.13 o 4 14 0 6.85 112.34 134.81 o 5 14 0 2263.37 2588.38 366.97 o -8 15 0 3043.22 2999.45 438.12 o -7 15 0 919.62 719.39 270.86 o -6 15 0 72.53 129.40 148.12 o -5 15 0 27747.90 28884.88 890.39 o -4 15 0 12773.67 13299.70 947.39 o -3 15 0 1835.49 1706.72 304.98 o -2 15 0 1018.26 837.97 220.10 o -1 15 0 112.70 218.85 188.48 o 0 15 0 2854.24 2689.90 409.83 o 1 15 0 57.50 143.96 150.62 o 2 15 0 1985.88 2063.29 382.79 o 3 15 0 4650.08 4258.90 354.49 o 4 15 0 905.26 828.40 387.78 o -8 16 0 107.40 486.80 347.84 o -7 16 0 539.74 308.31 329.53 o -6 16 0 5050.85 4602.16 723.96 o -5 16 0 4701.55 4481.91 319.13 o -4 16 0 7855.42 7522.14 450.60 o -3 16 0 25018.84 24732.91 1406.74 o -2 16 0 7582.17 7617.84 655.31 o -1 16 0 1073.63 741.44 260.46 o 0 16 0 281.42 323.29 333.27 o 1 16 0 29388.94 30421.43 993.16 o 2 16 0 266.16 195.55 198.88 o 3 16 0 809.96 866.26 420.65 o -7 17 0 501.84 275.02 291.67 o -6 17 0 688.70 601.64 330.36 o -5 17 0 7564.01 7956.10 433.13 o -4 17 0 3040.72 2913.33 290.00 o -3 17 0 11.87 83.21 102.35 o -2 17 0 1925.23 1582.32 313.72 o -1 17 0 618.47 557.95 389.44 o 0 17 0 5367.01 5838.72 456.43 o 1 17 0 1207.51 931.58 347.00 o 2 17 0 508.33 172.67 181.41 o -6 18 0 1265.16 1333.92 520.09 o -5 18 0 1278.73 1680.93 329.53 o -4 18 0 25487.01 27441.11 935.33 o -3 18 0 2728.56 2769.78 324.12 o -2 18 0 1988.00 1767.05 413.16 o -1 18 0 61.95 194.31 203.87 o 0 18 0 780.30 518.42 356.99 o 1 18 0 4066.49 3761.70 433.96 o -5 19 0 1134.41 1094.27 410.66 o -4 19 0 6.91 71.56 91.54 o -3 19 0 2170.33 2256.35 387.36 o -2 19 0 22.67 123.99 150.20 o -1 19 0 53.22 252.97 255.47 o 0 -19 1 65.03 163.10 180.99 o 1 -19 1 2232.32 1978.83 439.79 o 2 -19 1 2269.63 1826.13 354.08 o 3 -19 1 1305.00 1567.75 359.49 o 4 -19 1 1217.30 1787.86 386.53 o 5 -19 1 16127.03 16811.34 703.58 o -1 -18 1 47.22 119.83 144.79 o 0 -18 1 5187.29 5669.80 474.32 o 1 -18 1 1818.85 1747.91 375.30 o 2 -18 1 0.43 103.60 125.65 o 3 -18 1 1015.48 879.57 345.34 o 4 -18 1 22.34 183.49 178.08 o 5 -18 1 309.10 240.49 230.09 o 6 -18 1 924.04 602.05 476.40 o -3 -17 1 1949.71 1058.48 473.07 o -2 -17 1 1440.90 1705.06 340.35 o -1 -17 1 4710.42 4865.12 379.04 o 0 -17 1 9580.37 9751.87 464.75 o 1 -17 1 4077.19 3999.27 338.68 o 2 -17 1 8518.17 8219.89 729.37 o 3 -17 1 1154.57 1015.63 269.61 o 4 -17 1 905.59 1129.63 437.29 o 5 -17 1 13634.93 13910.49 545.47 o 6 -17 1 10728.22 10098.04 487.63 o 7 -17 1 334.49 422.31 282.93 o -4 -16 1 1454.05 969.44 524.25 o -3 -16 1 205.45 269.61 261.29 o -2 -16 1 398.11 338.27 316.63 o -1 -16 1 3586.45 3421.77 342.01 o 0 -16 1 1610.42 1643.48 282.10 o 1 -16 1 1991.27 2048.32 275.85 o 2 -16 1 47.40 167.68 155.61 o 3 -16 1 307.13 545.88 280.43 o 4 -16 1 17327.77 17660.54 1206.61 o 5 -16 1 552.32 417.74 254.64 o 6 -16 1 10474.14 10189.16 462.25 o 7 -16 1 1392.42 1197.45 300.40 o 8 -16 1 10315.41 10366.82 639.08 o -4 -15 1 2260.95 1940.97 427.72 o -3 -15 1 3053.22 2632.06 612.46 o -2 -15 1 2934.61 2437.34 302.90 o -1 -15 1 3834.23 3504.56 389.44 o 0 -15 1 28170.00 29720.35 922.01 o 1 -15 1 37226.51 38857.26 1165.83 o 2 -15 1 2886.92 2931.22 260.46 o 3 -15 1 8823.26 8459.55 617.86 o 4 -15 1 5561.50 5278.69 314.97 o 5 -15 1 1369.19 1313.95 258.80 o 6 -15 1 6063.51 6535.64 515.51 o 7 -15 1 309.19 470.16 342.84 o 8 -15 1 4074.39 3916.06 445.20 o -5 -14 1 7789.62 7379.43 545.47 o -4 -14 1 1587.07 1814.90 483.47 o -3 -14 1 1018.82 1102.17 428.97 o -2 -14 1 291.87 116.08 123.16 o -1 -14 1 1326.05 1051.41 223.85 o 0 -14 1 5575.69 5388.12 294.16 o 1 -14 1 16040.13 16525.50 539.64 o 2 -14 1 4690.15 4433.65 299.57 o 3 -14 1 8833.27 8204.92 386.53 o 4 -14 1 17534.97 17727.11 558.78 o 5 -14 1 1761.57 1717.54 222.60 o 6 -14 1 4851.71 4825.59 337.43 o 7 -14 1 5995.55 6315.54 513.02 o 8 -14 1 3543.19 3824.94 417.32 o 9 -14 1 22.59 203.87 213.03 o -6 -13 1 6722.51 6117.07 435.63 o -5 -13 1 5467.33 5360.66 357.82 o -4 -13 1 34563.58 34944.95 1084.70 o -3 -13 1 12654.31 12813.31 585.00 o -2 -13 1 10317.75 10278.19 384.87 o -1 -13 1 6528.21 6003.48 413.16 o 0 -13 1 1133.14 838.38 195.97 o 1 -13 1 8995.04 9560.06 364.89 o 2 -13 1 3367.33 3540.35 229.67 o 3 -13 1 871.24 928.25 183.49 o 4 -13 1 80.59 74.48 81.13 o 5 -13 1 562.74 402.34 194.31 o 6 -13 1 133.33 112.76 113.59 o 7 -13 1 2755.70 2929.14 259.21 o 8 -13 1 3333.78 2865.90 337.02 o 9 -13 1 421.36 372.38 304.98 o 10 -13 1 164.74 89.04 116.08 o -7 -12 1 509.82 699.83 352.00 o -6 -12 1 3723.92 4098.30 349.50 o -5 -12 1 8235.24 7815.47 681.11 o -4 -12 1 5444.21 5691.85 391.94 o -3 -12 1 959.23 835.47 202.21 o -2 -12 1 6673.92 6941.31 310.39 o -1 -12 1 43801.91 45275.57 1318.94 o 0 -12 1 4909.53 5051.10 255.47 o 1 -12 1 1453.33 1730.85 285.42 o 2 -12 1 4304.87 4291.35 225.09 o 3 -12 1 6731.39 6513.59 344.51 o 4 -12 1 1292.29 1433.36 174.33 o 5 -12 1 165.86 251.72 215.11 o 6 -12 1 4712.27 4844.73 440.20 o 7 -12 1 63199.57 63206.55 1929.74 o 8 -12 1 78.23 146.46 154.36 o 9 -12 1 1563.95 1689.25 381.54 o 10 -12 1 1453.38 527.58 481.81 o -7 -11 1 9408.68 8769.94 434.38 o -6 -11 1 58.68 303.32 228.84 o -5 -11 1 6838.15 7089.84 349.92 o -4 -11 1 22807.14 24048.89 724.80 o -3 -11 1 4112.92 4692.86 562.11 o -2 -11 1 3815.52 3639.79 227.17 o -1 -11 1 903.49 802.18 169.76 o 0 -11 1 81.43 99.44 106.93 o 1 -11 1 89.78 99.86 94.45 o 2 -11 1 26618.28 26213.71 752.26 o 3 -11 1 37665.12 39499.26 1114.24 o 4 -11 1 1616.33 1484.12 172.67 o 5 -11 1 2111.79 1877.73 219.69 o 6 -11 1 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