# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 0526 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 545.91 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.7964 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 8.7219 _cell_length_b 17.3525 _cell_length_c 12.2719 _cell_angle_alpha 90.000 _cell_angle_beta 92.457 _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 298022.22 270659.47 1084.09 o 4 0 0 203400.50 191441.30 1116.60 o 6 0 0 57868.33 56822.75 695.73 o 8 0 0 26813.41 25532.56 562.43 o 10 0 0 3793.12 4186.49 330.76 o 1 1 0 68588.64 65590.80 545.62 o 2 1 0 872.87 923.60 61.79 o 3 1 0 39067.70 38876.64 374.12 o 4 1 0 8228.84 8414.73 411.43 o 5 1 0 25277.54 24432.40 305.66 o 6 1 0 4701.55 4619.38 163.48 o 7 1 0 5490.36 5432.61 195.30 o 8 1 0 2817.41 2763.96 201.21 o 9 1 0 2795.05 2341.47 381.04 o 10 1 0 1127.17 1332.88 303.50 o 0 2 0 1390.33 1476.62 58.15 o 1 2 0 870.23 870.97 45.18 o 2 2 0 736.52 735.62 88.76 o 3 2 0 430.55 447.76 90.49 o 4 2 0 5242.24 5649.05 216.21 o 5 2 0 7445.01 7695.44 282.44 o 6 2 0 272.93 211.92 173.31 o 7 2 0 2920.22 2930.96 236.29 o 8 2 0 1382.49 1133.53 191.44 o 9 2 0 2922.51 2967.46 274.84 o 10 2 0 231.80 100.76 282.51 o 1 3 0 134415.41 129384.32 3383.10 o 2 3 0 3098.21 3080.91 137.10 o 3 3 0 61173.35 59736.53 608.01 o 4 3 0 1570.26 1638.06 141.70 o 5 3 0 44321.04 46057.80 664.63 o 6 3 0 2465.95 2607.26 223.97 o 7 3 0 11019.38 11743.73 415.50 o 8 3 0 1642.28 1536.65 229.22 o 9 3 0 9872.23 11336.07 487.12 o 10 3 0 654.63 417.35 249.65 o 0 4 0 84514.55 82097.03 583.38 o 1 4 0 775.23 647.26 72.72 o 2 4 0 50714.71 46798.67 494.68 o 3 4 0 355.34 297.78 93.29 o 4 4 0 59739.48 57790.72 689.67 o 5 4 0 23.81 284.34 137.46 o 6 4 0 5969.59 6246.89 305.84 o 7 4 0 42.10 -99.80 146.88 o 8 4 0 8132.60 7977.71 408.67 o 9 4 0 144.01 434.09 209.04 o 10 4 0 1071.24 893.46 266.72 o 1 5 0 27978.66 26020.81 250.13 o 2 5 0 91.71 213.77 78.16 o 3 5 0 8836.56 8894.84 258.48 o 4 5 0 776.57 713.79 120.69 o 5 5 0 1016.63 896.87 163.15 o 6 5 0 729.71 536.27 168.70 o 7 5 0 1332.07 1052.49 219.74 o 8 5 0 758.92 1119.46 255.36 o 9 5 0 7.80 141.22 215.60 o 10 5 0 135.55 245.76 318.26 o 0 6 0 87318.48 84889.39 707.18 o 1 6 0 1172.70 1007.27 78.02 o 2 6 0 2108.22 2006.61 137.24 o 3 6 0 1174.85 1047.71 125.54 o 4 6 0 21441.32 21512.11 442.16 o 5 6 0 5297.54 5434.65 282.94 o 6 6 0 4264.31 4423.05 295.50 o 7 6 0 2257.23 2162.09 254.92 o 8 6 0 5171.85 4798.42 367.43 o 9 6 0 1655.67 1898.46 291.42 o 10 6 0 523.25 153.54 414.46 o 1 7 0 34435.18 32069.18 613.43 o 2 7 0 81.98 136.54 101.70 o 3 7 0 21762.04 20729.35 438.82 o 4 7 0 47.73 128.05 103.57 o 5 7 0 23265.50 22312.63 525.29 o 6 7 0 383.70 405.99 198.76 o 7 7 0 7257.09 7314.55 400.82 o 8 7 0 138.08 270.25 235.41 o 9 7 0 2863.81 3217.97 353.15 o 10 7 0 118.28 103.57 249.52 o 0 8 0 13786.86 13524.47 319.40 o 1 8 0 48.60 115.87 65.82 o 2 8 0 6082.53 5880.39 235.44 o 3 8 0 598.58 613.58 147.98 o 4 8 0 763.01 1035.99 167.79 o 5 8 0 43.87 125.23 144.06 o 6 8 0 1744.25 1758.95 259.50 o 7 8 0 830.18 853.83 194.14 o 8 8 0 351.12 653.64 203.44 o 9 8 0 6.67 53.66 237.25 o 10 8 0 78.57 -247.63 247.63 o 1 9 0 8073.62 7335.59 189.05 o 2 9 0 82.29 34.84 113.00 o 3 9 0 4733.75 4695.27 276.19 o 4 9 0 11.87 63.08 177.94 o 5 9 0 7650.25 6819.67 340.65 o 6 9 0 11.85 -219.37 219.37 o 7 9 0 794.69 404.27 223.34 o 8 9 0 14.89 265.50 179.83 o 9 9 0 1503.01 1543.50 322.47 o 0 10 0 14185.52 15072.59 373.80 o 1 10 0 547.15 465.25 106.79 o 2 10 0 5548.68 5099.17 254.72 o 3 10 0 603.75 355.28 145.13 o 4 10 0 17472.98 16489.78 458.53 o 5 10 0 4.21 134.63 185.47 o 6 10 0 1816.33 1135.12 225.51 o 7 10 0 3.52 340.82 182.65 o 8 10 0 3260.36 2944.56 327.80 o 9 10 0 57.47 500.90 241.03 o 1 11 0 501.86 641.99 165.37 o 2 11 0 15.66 85.68 142.17 o 3 11 0 491.88 303.38 198.80 o 4 11 0 198.15 290.06 183.64 o 5 11 0 1231.06 1359.76 232.91 o 6 11 0 586.99 316.56 215.75 o 7 11 0 4.63 -193.95 193.95 o 8 11 0 179.74 256.13 243.89 o 9 11 0 16.68 307.87 248.55 o 0 12 0 5229.36 5255.26 310.36 o 1 12 0 228.40 120.79 99.87 o 2 12 0 288.42 498.26 190.26 o 3 12 0 1096.53 1075.88 187.64 o 4 12 0 3319.46 3110.98 278.00 o 5 12 0 64.44 8.47 179.84 o 6 12 0 361.22 94.19 340.01 o 7 12 0 278.47 419.08 234.50 o 8 12 0 606.90 738.57 261.89 o 9 12 0 202.69 -166.67 243.89 o 1 13 0 1559.90 1581.77 175.41 o 2 13 0 303.30 261.84 162.00 o 3 13 0 1071.66 973.93 193.28 o 4 13 0 431.20 399.40 193.11 o 5 13 0 1553.89 1669.46 279.19 o 6 13 0 76.31 135.58 266.46 o 7 13 0 648.85 1330.26 261.91 o 8 13 0 186.55 50.85 295.68 o 0 14 0 2830.68 2708.58 239.10 o 1 14 0 82.34 93.73 111.20 o 2 14 0 4240.29 4552.54 312.40 o 3 14 0 6.97 39.54 176.06 o 4 14 0 2330.19 2747.30 270.01 o 5 14 0 272.52 440.75 222.26 o 6 14 0 597.49 337.26 201.60 o 7 14 0 6.44 61.20 216.54 o 8 14 0 47.96 90.39 339.89 o 1 15 0 8564.95 8582.33 302.60 o 2 15 0 5.25 -183.59 204.30 o 3 15 0 5943.31 6118.15 358.39 o 4 15 0 6.24 -172.29 203.36 o 5 15 0 3526.90 3168.81 325.10 o 6 15 0 20.38 -117.69 218.43 o 7 15 0 568.87 798.82 259.99 o 0 16 0 13659.80 14319.95 494.65 o 1 16 0 103.62 78.00 138.29 o 2 16 0 7155.94 7915.37 395.86 o 3 16 0 343.32 610.32 223.22 o 4 16 0 9167.59 9601.53 541.98 o 5 16 0 127.50 359.69 219.39 o 6 16 0 1704.72 2028.55 288.58 o 7 16 0 725.92 770.66 271.33 o 1 17 0 129.29 89.63 148.68 o 2 17 0 316.46 439.83 202.49 o 3 17 0 114.34 403.95 208.09 o 4 17 0 283.80 368.23 214.72 o 5 17 0 72.22 428.40 206.20 o 6 17 0 523.97 528.44 293.89 o 0 18 0 9259.33 9214.90 460.22 o 1 18 0 75.37 131.29 165.87 o 2 18 0 5221.42 5350.65 395.71 o 3 18 0 66.28 -29.19 215.61 o 4 18 0 5041.81 4834.35 388.91 o 5 18 0 12.04 392.60 219.37 o 6 18 0 1749.72 1795.51 305.54 o 1 19 0 10740.24 11287.75 385.70 o 2 19 0 20.92 -12.24 277.74 o 3 19 0 6948.63 7306.05 445.55 o 4 19 0 201.54 514.15 270.26 o 5 19 0 5129.69 5321.31 424.76 o 0 20 0 623.09 866.70 286.39 o 1 20 0 5.99 -28.91 146.78 o 2 20 0 322.98 408.73 300.43 o 3 20 0 149.77 430.32 241.05 o 4 20 0 461.18 521.81 332.49 o 1 21 0 1988.92 1629.18 216.21 o 2 21 0 69.92 -18.83 288.11 o -9 0 1 5326.83 5418.25 313.43 o -7 0 1 5959.15 5449.46 258.14 o -5 0 1 14939.08 13607.11 294.02 o -3 0 1 13417.45 12353.86 213.35 o -1 0 1 32245.03 31922.71 523.25 o 1 0 1 23668.07 23662.14 879.90 o 3 0 1 43393.60 42770.20 413.56 o 5 0 1 15982.94 15872.00 349.68 o 7 0 1 2621.69 2926.03 253.20 o 9 0 1 2314.22 1985.82 296.36 o -10 1 1 96.70 332.97 140.62 o -9 1 1 172.86 158.84 118.32 o -8 1 1 292.76 344.74 116.66 o -7 1 1 230.61 180.92 103.96 o -6 1 1 173.22 243.35 74.65 o -5 1 1 333.12 279.99 147.90 o -4 1 1 6133.60 5919.45 248.17 o -3 1 1 1277.82 1598.13 122.38 o -2 1 1 239.08 318.11 42.63 o -1 1 1 650.74 573.49 22.93 o 0 1 1 571.06 348.85 127.54 o 1 1 1 351.16 346.11 31.60 o 2 1 1 8351.55 8581.82 218.05 o 3 1 1 22.34 18.53 42.64 o 4 1 1 6310.43 6269.29 144.20 o 5 1 1 19.90 43.23 74.00 o 6 1 1 870.52 602.15 104.64 o 7 1 1 415.17 234.09 110.09 o 8 1 1 1479.11 1118.89 149.10 o 9 1 1 93.70 139.90 154.50 o 10 1 1 348.50 522.84 247.22 o -10 2 1 152.81 485.88 227.87 o -9 2 1 657.64 802.71 197.85 o -8 2 1 743.61 963.99 225.21 o -7 2 1 1132.86 899.54 171.61 o -6 2 1 115.20 110.17 120.53 o -5 2 1 9983.20 10599.02 286.56 o -4 2 1 436.73 518.32 99.89 o -3 2 1 15906.11 17523.47 286.14 o -2 2 1 17059.84 16555.54 241.65 o -1 2 1 20398.30 21259.36 252.93 o 0 2 1 68.15 20.06 26.42 o 1 2 1 16892.44 17097.10 593.08 o 2 2 1 24076.28 24059.81 292.14 o 3 2 1 9715.40 10535.34 232.03 o 4 2 1 528.51 465.63 95.20 o 5 2 1 11327.57 11895.25 328.48 o 6 2 1 5434.68 5159.24 273.39 o 7 2 1 5032.38 5728.33 353.52 o 8 2 1 8.42 -103.56 182.65 o 9 2 1 1334.72 1639.58 289.45 o 10 2 1 572.71 443.69 288.26 o -10 3 1 1355.90 1310.41 247.00 o -9 3 1 1201.96 1461.18 255.47 o -8 3 1 6692.56 7441.39 409.93 o -7 3 1 3446.95 3173.09 239.28 o -6 3 1 9778.70 10244.17 332.46 o -5 3 1 3925.34 4284.12 222.79 o -4 3 1 22441.73 22871.35 399.25 o -3 3 1 4607.38 4427.21 175.37 o -2 3 1 3666.53 4479.27 149.72 o -1 3 1 8101.03 8823.90 138.24 o 0 3 1 56566.91 60179.41 584.05 o 1 3 1 2204.44 2385.70 89.40 o 2 3 1 14620.51 15396.35 254.98 o 3 3 1 1052.25 1097.06 110.46 o 4 3 1 21403.94 21613.25 402.16 o 5 3 1 211.40 123.38 223.21 o 6 3 1 5409.45 6036.33 292.33 o 7 3 1 336.19 498.26 226.06 o 8 3 1 2331.42 2270.47 301.16 o 9 3 1 275.74 163.87 235.44 o 10 3 1 927.41 1432.36 295.89 o -10 4 1 343.11 212.85 262.76 o -9 4 1 239.00 685.57 285.34 o -8 4 1 301.68 667.75 201.55 o -7 4 1 135.34 -43.32 145.96 o -6 4 1 43.26 72.50 125.23 o -5 4 1 1384.90 1723.25 162.32 o -4 4 1 975.24 1059.40 118.86 o -3 4 1 5765.83 6239.33 211.07 o -2 4 1 100.38 66.87 72.52 o -1 4 1 3662.42 4255.47 314.62 o 0 4 1 33521.58 35159.88 677.78 o 1 4 1 454.92 490.81 59.89 o 2 4 1 4172.26 4155.93 157.35 o 3 4 1 482.35 572.16 129.14 o 4 4 1 18082.89 17648.68 373.59 o 5 4 1 390.56 146.97 134.72 o 6 4 1 1477.32 1547.39 203.80 o 7 4 1 1054.84 1153.01 220.61 o 8 4 1 3226.95 2927.64 319.41 o 9 4 1 219.63 410.58 214.71 o 10 4 1 365.32 432.29 266.53 o -10 5 1 752.70 765.04 245.91 o -9 5 1 34.70 81.91 211.84 o -8 5 1 1655.77 1877.13 263.17 o -7 5 1 56.93 335.19 152.53 o -6 5 1 4423.40 4160.44 256.77 o -5 5 1 33.04 -16.95 124.28 o -4 5 1 39819.92 41064.65 584.95 o -3 5 1 7.31 -24.48 76.26 o -2 5 1 44346.23 46331.31 515.58 o -1 5 1 14532.68 15133.10 383.34 o 0 5 1 23627.47 22692.12 345.60 o 1 5 1 1978.52 2189.04 141.66 o 2 5 1 27788.69 26534.28 382.36 o 3 5 1 387.19 375.04 90.46 o 4 5 1 14332.95 13493.42 348.19 o 5 5 1 1297.56 1238.81 156.62 o 6 5 1 5311.23 4894.03 284.59 o 7 5 1 61.12 -73.44 169.48 o 8 5 1 2125.59 1932.85 285.02 o 9 5 1 275.67 178.93 222.25 o 10 5 1 718.67 806.47 282.64 o -10 6 1 235.72 182.69 388.92 o -9 6 1 6237.49 6515.47 467.15 o -8 6 1 1328.76 899.53 337.56 o -7 6 1 10352.78 10118.08 402.43 o -6 6 1 367.72 132.82 158.25 o -5 6 1 36161.20 38259.99 647.40 o -4 6 1 2034.82 1934.44 162.54 o -3 6 1 52925.43 52975.68 634.33 o -2 6 1 3273.46 3513.86 167.06 o -1 6 1 107750.30 107420.04 2065.88 o 0 6 1 6691.28 5991.36 152.63 o 1 6 1 84426.01 84363.22 506.85 o 2 6 1 33.09 32.95 75.32 o 3 6 1 47201.47 46637.75 595.43 o 4 6 1 98.34 -15.07 172.32 o 5 6 1 23999.07 22056.31 503.97 o 6 6 1 51.91 314.48 186.43 o 7 6 1 7477.21 7945.73 383.89 o 8 6 1 78.50 69.68 232.57 o 9 6 1 3760.20 3907.19 388.45 o 10 6 1 253.30 191.17 234.49 o -10 7 1 687.92 667.01 273.21 o -9 7 1 823.69 816.95 280.80 o -8 7 1 4030.14 3915.19 321.54 o -7 7 1 3173.76 2865.65 279.76 o -6 7 1 4552.85 4867.24 326.82 o -5 7 1 199.83 177.05 137.50 o -4 7 1 22696.84 22577.29 471.40 o -3 7 1 1622.98 1906.04 160.57 o -2 7 1 19034.80 18142.76 363.97 o -1 7 1 1386.45 1359.13 91.18 o 0 7 1 30064.34 30079.05 557.82 o 1 7 1 717.57 764.11 80.93 o 2 7 1 21966.70 21224.03 387.78 o 3 7 1 5350.48 5193.54 232.14 o 4 7 1 16900.13 16114.50 406.81 o 5 7 1 9105.19 8727.36 335.01 o 6 7 1 3723.32 3334.45 277.24 o 7 7 1 3224.70 3419.62 279.77 o 8 7 1 4301.65 4451.68 354.73 o 9 7 1 3203.10 3585.52 329.65 o 10 7 1 867.09 795.26 272.31 o -10 8 1 1118.90 1015.04 319.50 o -9 8 1 294.56 321.14 199.65 o -8 8 1 1998.83 2053.13 275.51 o -7 8 1 898.61 980.19 226.20 o -6 8 1 8440.31 7614.14 368.38 o -5 8 1 5038.50 4668.08 341.43 o -4 8 1 3144.00 3411.53 226.17 o -3 8 1 10305.61 10454.20 331.88 o -2 8 1 13934.29 13288.50 340.71 o -1 8 1 18379.65 17576.22 259.21 o 0 8 1 725.38 1030.88 94.37 o 1 8 1 18038.41 17586.75 630.35 o 2 8 1 5761.67 5206.98 228.59 o 3 8 1 2798.13 3137.89 202.51 o 4 8 1 542.03 712.39 213.91 o 5 8 1 6797.02 6774.12 328.01 o 6 8 1 27.29 356.83 181.71 o 7 8 1 2086.01 1574.27 232.18 o 8 8 1 2056.33 2139.10 294.40 o 9 8 1 258.49 53.68 291.93 o 10 8 1 132.97 -126.17 311.67 o -9 9 1 8.83 385.07 251.38 o -8 9 1 8480.75 8095.63 444.59 o -7 9 1 15.99 -61.20 202.42 o -6 9 1 17901.56 16488.45 529.46 o -5 9 1 37.32 -110.16 186.42 o -4 9 1 50041.51 49060.55 747.77 o -3 9 1 258.17 267.50 129.98 o -2 9 1 76178.87 73340.04 822.58 o -1 9 1 147.67 343.96 83.04 o 0 9 1 137660.22 137215.05 796.04 o 1 9 1 5259.50 5424.19 169.08 o 2 9 1 72761.02 71625.09 807.47 o 3 9 1 50.28 338.96 128.99 o 4 9 1 53379.32 51698.58 768.06 o 5 9 1 131.67 208.11 302.27 o 6 9 1 21304.68 20069.21 562.50 o 7 9 1 244.23 390.82 184.58 o 8 9 1 8994.28 8917.95 464.76 o 9 9 1 30.26 111.10 209.02 o -9 10 1 4068.33 3776.08 468.82 o -8 10 1 1376.24 1827.21 287.56 o -7 10 1 8930.00 7476.07 412.70 o -6 10 1 1439.99 1226.08 226.35 o -5 10 1 34970.87 33554.95 690.18 o -4 10 1 211.08 154.45 158.22 o -3 10 1 46251.20 43796.96 686.80 o -2 10 1 828.16 889.08 140.48 o -1 10 1 74169.49 72683.25 891.36 o 0 10 1 583.38 598.32 92.21 o 1 10 1 61275.55 58531.39 523.17 o 2 10 1 35.71 -35.78 153.47 o 3 10 1 39099.80 37177.04 631.84 o 4 10 1 4587.18 4516.02 279.59 o 5 10 1 16189.87 15455.12 563.47 o 6 10 1 1488.72 1361.96 227.31 o 7 10 1 8512.45 8898.87 460.01 o 8 10 1 2133.24 2490.07 305.72 o 9 10 1 2859.73 2388.54 326.65 o -9 11 1 956.09 1304.20 312.86 o -8 11 1 1.61 -89.44 226.90 o -7 11 1 2791.48 2577.14 288.97 o -6 11 1 306.92 275.95 167.64 o -5 11 1 2226.13 2176.29 250.20 o -4 11 1 59.97 34.84 182.66 o -3 11 1 2815.64 2532.80 222.18 o -2 11 1 18.68 -18.83 127.10 o -1 11 1 415.02 164.79 117.77 o 0 11 1 1636.86 1693.97 129.69 o 1 11 1 348.00 161.52 106.12 o 2 11 1 3.09 191.12 153.46 o 3 11 1 109.87 322.04 163.84 o 4 11 1 8.00 -151.58 151.58 o 5 11 1 1810.72 1940.14 275.55 o 6 11 1 9.95 22.60 168.53 o 7 11 1 868.42 842.48 215.80 o 8 11 1 13.48 -224.08 224.08 o 9 11 1 1335.89 1022.80 365.76 o -9 12 1 2334.12 2336.20 348.16 o -8 12 1 49.32 157.24 240.09 o -7 12 1 2985.63 2771.06 357.95 o -6 12 1 554.66 650.03 196.89 o -5 12 1 8152.09 7802.51 379.38 o -4 12 1 118.58 49.91 189.27 o -3 12 1 13780.53 13707.18 450.00 o -2 12 1 19.15 -7.53 169.47 o -1 12 1 22579.10 21365.22 624.47 o 0 12 1 1374.05 1229.25 124.39 o 1 12 1 20534.22 20391.41 609.02 o 2 12 1 211.57 44.26 189.30 o 3 12 1 16863.33 16792.77 482.66 o 4 12 1 3740.57 3666.99 268.69 o 5 12 1 10917.13 11222.95 440.71 o 6 12 1 1560.04 1569.40 266.91 o 7 12 1 4320.32 5090.17 387.77 o 8 12 1 912.15 967.77 294.95 o 9 12 1 2316.42 2278.59 334.00 o -8 13 1 4281.94 4130.40 412.19 o -7 13 1 82.20 193.96 203.38 o -6 13 1 8626.83 8920.17 477.09 o -5 13 1 640.46 780.13 191.26 o -4 13 1 23653.22 23105.83 612.33 o -3 13 1 12.74 377.54 203.36 o -2 13 1 25605.78 25179.91 578.69 o -1 13 1 292.38 224.22 242.06 o 0 13 1 38213.30 37370.72 482.48 o 1 13 1 3.56 41.70 109.84 o 2 13 1 22780.28 21900.65 552.27 o 3 13 1 64.24 16.95 162.89 o 4 13 1 20572.55 20134.53 565.65 o 5 13 1 50.73 -110.16 208.08 o 6 13 1 8472.03 8821.45 453.23 o 7 13 1 3.47 -36.72 205.24 o 8 13 1 4201.80 4247.24 401.75 o -8 14 1 117.70 169.49 352.15 o -7 14 1 379.28 349.42 231.69 o -6 14 1 502.84 233.61 216.66 o -5 14 1 2183.30 2238.67 277.47 o -4 14 1 14.61 205.25 200.54 o -3 14 1 4143.86 4109.97 295.26 o -2 14 1 284.06 55.57 151.63 o -1 14 1 6704.05 7096.66 260.75 o 0 14 1 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