# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' abc in P21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 522.46 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7698 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 19.4755 _cell_length_b 8.2737 _cell_length_c 21.7857 _cell_angle_alpha 90.000 _cell_angle_beta 107.583 _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 4162.92 4135.31 235.66 o 4 0 0 236620.59 228509.59 5665.43 o 6 0 0 134768.11 134439.22 2665.08 o 8 0 0 21782.98 22031.61 775.60 o 10 0 0 18433.61 18821.38 476.35 o 12 0 0 5905.50 6686.35 279.98 o 14 0 0 3731.30 4153.43 251.08 o 16 0 0 372.63 686.10 398.54 o 18 0 0 1056.46 1089.41 431.95 o 20 0 0 16251.14 14891.44 934.29 o 22 0 0 4332.65 4873.13 701.62 o 24 0 0 8803.86 8557.80 700.42 o 1 1 0 92.55 -11.53 87.64 o 2 1 0 3269.35 3366.88 344.43 o 3 1 0 5546.28 5475.72 242.15 o 4 1 0 9426.53 9242.13 171.89 o 5 1 0 21.11 73.81 91.89 o 6 1 0 51.53 232.79 105.66 o 7 1 0 3552.71 3168.15 113.31 o 8 1 0 86.40 170.37 95.45 o 9 1 0 349.29 162.31 100.69 o 10 1 0 10367.69 10469.03 208.39 o 11 1 0 596.47 471.40 128.25 o 12 1 0 1383.03 1276.88 145.94 o 13 1 0 7013.61 7116.07 269.66 o 14 1 0 9442.79 9684.39 314.10 o 15 1 0 791.02 708.66 207.08 o 16 1 0 253.57 250.79 282.68 o 17 1 0 2558.18 2542.27 324.23 o 18 1 0 278.68 452.48 341.86 o 19 1 0 1243.89 1359.49 291.15 o 20 1 0 74.85 421.28 288.40 o 21 1 0 1908.64 1644.23 987.39 o 22 1 0 142.03 -72.68 346.72 o 23 1 0 112.42 8.64 427.63 o 24 1 0 399.93 -209.83 496.00 o 0 2 0 12357.92 14220.84 566.78 o 1 2 0 13500.59 12899.14 644.94 o 2 2 0 10780.45 11546.15 252.87 o 3 2 0 255.26 55.91 137.01 o 4 2 0 72.97 150.06 132.08 o 5 2 0 227.90 150.85 111.22 o 6 2 0 448.54 279.92 116.99 o 7 2 0 5188.49 5438.79 164.84 o 8 2 0 2223.09 2403.34 203.92 o 9 2 0 20.13 2.14 87.89 o 10 2 0 1104.65 1019.13 95.18 o 11 2 0 961.28 974.64 145.30 o 12 2 0 164.42 88.98 143.30 o 13 2 0 39.51 134.01 149.60 o 14 2 0 156.65 202.89 205.91 o 15 2 0 1662.44 1744.00 364.94 o 16 2 0 296.13 225.07 209.67 o 17 2 0 31.94 204.25 297.82 o 18 2 0 657.44 812.00 745.77 o 19 2 0 642.33 292.95 316.78 o 20 2 0 91.62 24.91 282.33 o 21 2 0 947.04 644.76 531.58 o 22 2 0 3913.19 3259.06 1789.24 o 23 2 0 297.25 136.30 411.60 o 1 3 0 3739.91 3775.29 215.07 o 2 3 0 1254.10 1408.56 180.91 o 3 3 0 14912.96 14294.87 382.20 o 4 3 0 5833.77 5428.59 183.24 o 5 3 0 35.08 136.52 119.68 o 6 3 0 6122.38 6430.43 207.56 o 7 3 0 4272.80 4660.11 323.57 o 8 3 0 54006.39 57886.26 3353.71 o 9 3 0 3104.98 3141.92 486.52 o 10 3 0 3744.06 3522.16 367.08 o 11 3 0 215.89 166.80 135.09 o 12 3 0 74021.23 78718.62 2216.00 o 13 3 0 3.06 -160.48 154.46 o 14 3 0 565.69 631.05 183.99 o 15 3 0 3552.72 3408.42 486.55 o 16 3 0 19109.71 20955.43 880.85 o 17 3 0 309.72 364.48 215.35 o 18 3 0 2330.74 2006.76 668.30 o 19 3 0 1593.02 897.75 806.62 o 20 3 0 7901.51 6637.84 2493.84 o 21 3 0 360.90 83.30 331.12 o 22 3 0 14.60 -128.70 329.13 o 23 3 0 36.16 116.13 386.25 o 0 4 0 1947.06 2166.90 293.53 o 1 4 0 2972.27 3130.73 223.28 o 2 4 0 554.04 676.07 177.93 o 3 4 0 2193.42 2325.34 222.53 o 4 4 0 403.47 417.22 149.16 o 5 4 0 17755.58 17777.38 393.24 o 6 4 0 5579.72 5960.15 212.63 o 7 4 0 25631.95 25735.15 533.32 o 8 4 0 127.94 -5.71 144.18 o 9 4 0 10239.50 10496.30 306.28 o 10 4 0 2614.48 2453.30 186.37 o 11 4 0 341.72 472.78 143.28 o 12 4 0 1097.57 935.73 160.52 o 13 4 0 326.74 242.42 153.45 o 14 4 0 510.13 372.25 251.97 o 15 4 0 3728.22 3662.84 430.67 o 16 4 0 3241.03 3137.33 466.81 o 17 4 0 847.66 605.88 197.20 o 18 4 0 2166.11 1874.22 666.91 o 19 4 0 1919.68 1398.68 584.66 o 20 4 0 121.26 282.56 417.03 o 21 4 0 14.51 -43.27 354.72 o 22 4 0 1545.28 709.22 1273.77 o 1 5 0 3271.02 3596.82 255.64 o 2 5 0 24.57 54.23 182.99 o 3 5 0 13869.51 14321.57 351.21 o 4 5 0 502.11 354.02 144.76 o 5 5 0 15.88 -51.78 144.03 o 6 5 0 16.92 47.48 149.48 o 7 5 0 5229.88 5429.46 229.28 o 8 5 0 2986.28 3032.52 198.28 o 9 5 0 1618.58 1584.60 190.18 o 10 5 0 1052.35 1195.09 185.89 o 11 5 0 803.60 891.39 194.07 o 12 5 0 1889.28 1820.58 187.18 o 13 5 0 2774.65 2928.19 205.11 o 14 5 0 362.72 296.79 169.63 o 15 5 0 1840.01 1912.94 199.51 o 16 5 0 429.27 344.55 181.14 o 17 5 0 17.69 -105.84 174.77 o 18 5 0 251.15 261.09 186.44 o 19 5 0 997.26 1091.53 214.88 o 20 5 0 228.27 -162.07 244.18 o 21 5 0 20.86 -166.09 340.67 o 0 6 0 31640.77 32195.57 1267.20 o 1 6 0 212.26 252.42 222.57 o 2 6 0 7252.25 7377.84 353.50 o 3 6 0 419.24 318.03 162.71 o 4 6 0 24682.45 24563.35 535.86 o 5 6 0 7345.67 7402.70 270.22 o 6 6 0 826.73 737.06 171.83 o 7 6 0 2015.38 1996.55 191.02 o 8 6 0 5233.88 5658.22 256.36 o 9 6 0 7038.84 6763.47 280.96 o 10 6 0 13.26 -64.66 186.67 o 11 6 0 255.39 124.91 165.10 o 12 6 0 178.90 77.20 196.51 o 13 6 0 15.23 228.38 191.53 o 14 6 0 379.11 283.90 201.72 o 15 6 0 4380.57 4780.44 260.26 o 16 6 0 896.52 945.49 253.59 o 17 6 0 21.87 7.62 252.71 o 18 6 0 314.94 119.28 264.48 o 19 6 0 1090.84 993.72 266.69 o 20 6 0 2921.11 3230.24 467.15 o 1 7 0 880.48 815.96 454.02 o 2 7 0 7.56 -145.17 219.25 o 3 7 0 9506.74 9629.07 316.14 o 4 7 0 315.95 316.61 172.03 o 5 7 0 2254.86 1761.46 197.80 o 6 7 0 329.57 296.81 177.39 o 7 7 0 10472.50 10391.17 335.03 o 8 7 0 958.79 944.90 198.96 o 9 7 0 63.54 201.41 197.72 o 10 7 0 699.50 627.37 187.37 o 11 7 0 1229.77 1341.20 241.60 o 12 7 0 2620.73 2862.42 284.89 o 13 7 0 256.53 178.86 260.53 o 14 7 0 112.87 71.58 259.43 o 15 7 0 1604.27 1689.64 307.56 o 16 7 0 187.41 -311.30 346.00 o 17 7 0 924.20 900.88 512.49 o 18 7 0 195.73 389.07 380.21 o 0 8 0 8240.15 8506.50 614.51 o 1 8 0 490.21 436.64 267.27 o 2 8 0 840.90 1050.70 285.77 o 3 8 0 0.27 -6.96 195.61 o 4 8 0 1268.78 1495.32 212.16 o 5 8 0 612.03 873.99 204.80 o 6 8 0 819.06 770.68 284.10 o 7 8 0 7.38 54.90 253.54 o 8 8 0 0.41 112.62 273.34 o 9 8 0 1670.67 1729.08 301.89 o 10 8 0 3.91 290.49 300.01 o 11 8 0 334.14 6.14 308.68 o 12 8 0 417.08 80.09 320.90 o 13 8 0 40.53 18.11 339.51 o 14 8 0 257.24 21.55 374.78 o 15 8 0 792.09 648.21 637.18 o 16 8 0 90.64 323.71 402.13 o 1 9 0 887.26 1009.47 423.59 o 2 9 0 230.54 121.71 443.88 o 3 9 0 1653.89 2089.34 508.31 o 4 9 0 2986.32 2479.52 534.56 o 5 9 0 221.30 1.19 430.75 o 6 9 0 235.20 -85.48 393.17 o 7 9 0 2019.19 2406.98 316.52 o 8 9 0 1626.94 1079.94 402.12 o 9 9 0 66.58 161.24 313.67 o 10 9 0 5101.00 5363.87 431.24 o 11 9 0 604.92 180.78 343.37 o 12 9 0 158.01 40.98 371.86 o 13 9 0 308.19 124.90 420.01 o 0 10 0 3604.99 3658.43 488.03 o 1 10 0 944.20 467.74 434.33 o 2 10 0 214.36 315.01 415.24 o 3 10 0 14.57 -335.30 420.01 o 4 10 0 1277.48 1450.96 461.78 o 5 10 0 227.89 664.63 436.72 o 7 10 0 1.20 -336.49 437.91 o 8 10 0 45.42 362.74 459.39 o -23 0 1 8986.44 9895.41 890.15 o -21 0 1 5906.41 6846.72 700.42 o -19 0 1 30027.83 33432.95 1505.85 o -17 0 1 5258.03 5262.12 517.86 o -15 0 1 22425.99 24957.48 1132.37 o -13 0 1 23705.14 23345.43 718.32 o -11 0 1 1887.58 1878.56 185.39 o -9 0 1 9778.28 10054.61 538.74 o -7 0 1 5.84 -56.49 119.10 o -5 0 1 26238.36 25715.34 567.92 o -3 0 1 5271.76 4838.29 157.96 o 3 0 1 1371.35 1070.79 109.26 o 5 0 1 46849.38 45512.03 948.15 o 7 0 1 19224.60 18038.95 440.14 o 9 0 1 52.30 113.48 153.41 o 11 0 1 11295.61 12435.20 375.23 o 13 0 1 2494.58 2717.78 228.41 o 15 0 1 84.78 33.41 385.41 o 17 0 1 62.14 211.20 394.96 o 19 0 1 3173.09 3121.47 587.07 o 21 0 1 1554.32 1874.56 529.79 o 23 0 1 77.03 294.73 502.35 o -24 1 1 2.93 263.55 436.64 o -23 1 1 1375.82 1187.26 978.44 o -22 1 1 1295.13 1010.93 338.48 o -21 1 1 2748.57 2780.86 561.41 o -20 1 1 493.37 675.92 370.50 o -19 1 1 234.24 142.96 317.99 o -18 1 1 27.70 72.04 275.61 o -17 1 1 279.95 94.56 289.51 o -16 1 1 507.66 468.94 282.53 o -15 1 1 204.81 266.22 193.29 o -14 1 1 63.51 46.23 182.41 o -13 1 1 12938.04 12834.93 355.45 o -12 1 1 10977.08 10384.10 318.08 o -11 1 1 1861.20 1796.25 115.78 o -10 1 1 856.79 920.70 102.33 o -9 1 1 34564.79 36126.80 618.34 o -8 1 1 18305.81 18248.38 512.60 o -7 1 1 11646.36 10782.74 210.61 o -6 1 1 2113.91 2435.38 116.60 o -5 1 1 2940.92 2862.70 150.52 o -4 1 1 45885.72 43292.13 2033.51 o -3 1 1 2542.59 2422.45 127.92 o -2 1 1 3353.33 3038.27 246.88 o -1 1 1 20686.59 23397.82 661.64 o 0 1 1 41.42 137.65 83.92 o 1 1 1 0.06 17.44 50.64 o 2 1 1 794.30 944.69 149.65 o 3 1 1 34791.32 35128.42 895.74 o 4 1 1 1063.45 949.97 104.12 o 5 1 1 45938.45 50652.62 2225.63 o 6 1 1 5285.95 5333.34 131.17 o 7 1 1 4423.80 4180.68 127.70 o 8 1 1 5627.01 5521.96 146.77 o 9 1 1 17631.00 18480.41 336.89 o 10 1 1 5928.42 6155.42 187.72 o 11 1 1 36136.30 36496.53 590.48 o 12 1 1 10054.66 10342.93 277.44 o 13 1 1 2095.98 2070.65 206.32 o 14 1 1 673.25 696.84 193.75 o 15 1 1 29377.53 32312.48 699.11 o 16 1 1 4375.71 4489.17 328.01 o 17 1 1 2.68 54.94 236.98 o 18 1 1 119.98 286.86 251.47 o 19 1 1 10269.93 9737.13 499.01 o 20 1 1 2383.86 2214.89 1275.56 o 21 1 1 288.13 43.31 385.85 o 22 1 1 89.63 146.47 397.50 o 23 1 1 1080.87 434.99 450.09 o -23 2 1 1749.00 629.66 522.63 o -22 2 1 544.71 53.68 333.56 o -21 2 1 3723.58 2843.67 1727.79 o -20 2 1 2225.11 1295.24 1005.29 o -19 2 1 2617.24 2198.17 1004.10 o -18 2 1 129.58 -87.93 297.22 o -17 2 1 327.37 119.79 263.55 o -16 2 1 2886.16 2487.85 221.09 o -15 2 1 1436.46 1112.18 196.38 o -14 2 1 584.67 431.06 154.35 o -13 2 1 954.52 1076.54 150.49 o -12 2 1 1178.75 1021.59 144.14 o -11 2 1 375.71 173.53 158.20 o -10 2 1 31.81 19.17 141.23 o -9 2 1 15565.54 16993.33 973.54 o -8 2 1 1887.55 1813.75 158.48 o -7 2 1 1684.27 1576.24 199.12 o -6 2 1 379.94 434.01 128.47 o -5 2 1 2060.80 2032.33 123.65 o -4 2 1 22633.08 22193.05 893.02 o -3 2 1 182.60 572.96 107.68 o -2 2 1 16787.44 16376.04 551.87 o -1 2 1 119095.37 134401.63 3057.23 o 0 2 1 152651.30 151283.56 3433.26 o 1 2 1 26755.39 30445.94 1047.65 o 2 2 1 2613.50 3025.81 131.49 o 3 2 1 16298.34 15433.51 275.39 o 4 2 1 48983.92 46661.64 681.20 o 5 2 1 9474.45 10383.58 328.44 o 6 2 1 14.56 -9.72 78.01 o 7 2 1 10200.08 10532.42 280.66 o 8 2 1 33709.26 34050.74 1092.31 o 9 2 1 1144.96 1308.72 143.88 o 10 2 1 2694.85 2676.62 120.48 o 11 2 1 5.62 57.91 127.08 o 12 2 1 13201.07 13204.07 302.79 o 13 2 1 338.76 214.46 172.50 o 14 2 1 133.70 121.11 178.80 o 15 2 1 172.42 -46.87 181.03 o 16 2 1 1.42 75.76 197.56 o 17 2 1 787.20 394.06 387.80 o 18 2 1 4.46 113.20 283.84 o 19 2 1 2495.27 1463.47 1105.52 o 20 2 1 1918.40 670.90 532.77 o 21 2 1 43.72 99.11 358.24 o 22 2 1 14.57 124.43 362.39 o 23 2 1 2324.27 1845.28 1403.83 o -23 3 1 25.21 -132.09 360.74 o -22 3 1 1786.52 939.94 874.63 o -21 3 1 96.09 31.53 351.10 o -20 3 1 1065.40 634.34 566.18 o -19 3 1 379.85 411.34 377.06 o -18 3 1 53.93 50.25 221.03 o -17 3 1 4735.13 4622.35 596.65 o -16 3 1 7675.43 6848.82 577.04 o -15 3 1 1100.24 1197.50 288.11 o -14 3 1 1458.84 1418.49 323.27 o -13 3 1 16061.74 17050.69 408.52 o -12 3 1 5374.95 5373.72 314.00 o -11 3 1 18931.98 19953.48 850.11 o -10 3 1 431.58 450.43 233.01 o -9 3 1 7490.57 7920.27 263.88 o -8 3 1 4.74 12.49 69.40 o -7 3 1 42841.02 44870.99 1989.20 o -6 3 1 2858.18 2779.33 147.00 o -5 3 1 9730.59 9231.44 245.34 o -4 3 1 242.52 323.01 122.71 o -3 3 1 22454.30 23894.27 468.70 o -2 3 1 15751.60 15918.26 466.84 o -1 3 1 99188.75 107462.48 2484.31 o 0 3 1 68583.35 69358.14 2039.22 o 1 3 1 63.94 -19.77 159.75 o 2 3 1 3204.49 3980.43 216.25 o 3 3 1 4369.62 4853.91 240.78 o 4 3 1 964.79 1055.03 123.38 o 5 3 1 5999.91 6114.83 195.35 o 6 3 1 19068.01 19835.68 588.81 o 7 3 1 3219.31 3141.52 164.50 o 8 3 1 14886.09 14940.49 297.86 o 9 3 1 1402.07 1434.09 232.16 o 10 3 1 4507.10 4586.21 357.01 o 11 3 1 1428.27 1287.25 279.01 o 12 3 1 507.31 153.46 156.49 o 13 3 1 3874.90 3769.56 441.72 o 14 3 1 90.08 51.32 154.19 o 15 3 1 93.54 -28.02 182.31 o 16 3 1 74.19 50.66 199.91 o 17 3 1 2470.31 2105.05 671.85 o 18 3 1 75.56 -7.44 215.99 o 19 3 1 1544.65 987.75 899.69 o 20 3 1 1399.42 1073.41 889.55 o 21 3 1 657.63 489.24 426.58 o 22 3 1 968.01 711.72 638.37 o -22 4 1 333.26 223.46 376.09 o -21 4 1 831.86 351.14 351.29 o -20 4 1 2672.56 1932.23 1421.13 o -19 4 1 1170.24 1102.86 460.32 o -18 4 1 16.48 -46.36 190.03 o -17 4 1 525.29 361.50 184.31 o -16 4 1 1365.18 1064.15 277.35 o -15 4 1 6.26 245.70 181.62 o -14 4 1 3745.57 3593.84 492.27 o -13 4 1 1814.33 1720.07 344.80 o -12 4 1 1198.54 1142.30 177.71 o -11 4 1 447.28 479.07 160.44 o -10 4 1 7072.11 7690.55 269.20 o -9 4 1 3130.82 2922.45 185.57 o -8 4 1 3.12 171.00 140.13 o -7 4 1 5441.42 5628.39 215.28 o -6 4 1 4263.28 4441.08 191.24 o -5 4 1 4155.98 4435.05 188.26 o -4 4 1 15295.40 16706.72 376.44 o -3 4 1 7960.20 8689.68 340.32 o -2 4 1 4070.50 4113.12 244.40 o -1 4 1 37873.25 38771.80 987.08 o 0 4 1 185.24 34.88 177.61 o 1 4 1 2050.89 2305.31 207.75 o 2 4 1 10808.93 11275.40 387.64 o 3 4 1 45568.20 48362.87 879.81 o 4 4 1 11186.84 10908.85 281.43 o 5 4 1 76.46 211.25 128.15 o 6 4 1 3489.19 3818.62 182.75 o 7 4 1 7371.10 7573.13 245.72 o 8 4 1 36.40 -36.49 146.22 o 9 4 1 32.36 -134.51 177.39 o 10 4 1 1403.94 1627.41 155.47 o 11 4 1 549.52 673.72 154.12 o 12 4 1 1550.11 1612.42 159.91 o 13 4 1 930.57 775.70 168.65 o 14 4 1 787.93 883.62 165.79 o 15 4 1 59.25 -196.61 153.75 o 16 4 1 34.66 -77.68 187.42 o 17 4 1 398.61 332.03 393.11 o 18 4 1 7405.44 6821.39 546.52 o 19 4 1 274.76 49.00 473.92 o 20 4 1 305.91 -201.65 464.16 o 21 4 1 284.39 779.18 545.30 o 22 4 1 3189.53 2246.11 835.85 o -21 5 1 53.42 -412.86 497.57 o -20 5 1 1528.17 1508.26 225.47 o -19 5 1 182.65 288.21 196.95 o -18 5 1 44.09 -93.64 188.41 o -17 5 1 777.05 737.25 192.81 o -16 5 1 12656.57 13950.66 372.00 o -15 5 1 758.81 463.62 176.79 o -14 5 1 1534.58 1807.93 326.54 o -13 5 1 2502.34 2488.46 222.39 o -12 5 1 19485.90 20202.89 505.69 o -11 5 1 104.47 252.62 179.73 o -10 5 1 742.63 783.47 177.74 o -9 5 1 4684.71 4899.48 236.80 o -8 5 1 10857.22 11262.19 326.30 o -7 5 1 39.23 -16.62 149.93 o -6 5 1 2339.74 2438.64 177.79 o -5 5 1 5682.56 5398.23 281.79 o -4 5 1 13598.91 13468.43 434.41 o -3 5 1 8.99 34.86 184.76 o -2 5 1 1949.36 2040.25 220.82 o -1 5 1 1.32 -60.41 190.94 o 0 5 1 27905.92 27753.86 768.85 o 1 5 1 2353.89 2336.05 233.26 o 2 5 1 2016.72 2271.28 298.31 o 3 5 1 2422.91 2442.00 169.41 o 4 5 1 1589.92 1532.82 158.22 o 5 5 1 70.05 -34.00 143.81 o 6 5 1 6440.83 6834.42 244.07 o 7 5 1 15082.02 15815.49 497.08 o 8 5 1 19805.13 19302.08 451.43 o 9 5 1 3101.12 3177.56 183.53 o 10 5 1 651.00 462.80 162.72 o 11 5 1 5234.62 5120.60 224.78 o 12 5 1 9563.62 10077.81 294.36 o 13 5 1 514.85 509.02 174.88 o 14 5 1 216.96 242.39 171.21 o 15 5 1 3042.67 3161.29 219.99 o 16 5 1 2655.04 2589.29 212.34 o 17 5 1 274.84 401.10 176.69 o 18 5 1 56.81 63.00 213.58 o 19 5 1 1773.97 1877.63 252.87 o 20 5 1 6870.03 6597.86 367.30 o 21 5 1 5.83 -316.40 321.58 o -20 6 1 431.75 358.49 269.05 o -19 6 1 1590.61 1283.23 281.35 o -18 6 1 1.57 9.28 258.52 o -17 6 1 3408.82 3499.29 304.56 o -16 6 1 53.98 164.61 206.88 o -15 6 1 1154.24 1310.93 218.71 o -14 6 1 200.96 394.75 198.56 o -13 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