# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 060217e in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 227.80 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8407 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.9695 _cell_length_b 7.2084 _cell_length_c 25.2692 _cell_angle_alpha 90.000 _cell_angle_beta 97.557 _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 1 0 0 7317.50 7289.52 280.85 o 3 0 0 1021.76 1583.74 72.69 o 4 0 0 11340.37 10991.00 432.71 o 5 0 0 9718.75 8060.94 323.85 o 6 0 0 10887.01 10141.42 554.09 o 7 0 0 5698.70 5832.02 326.77 o 8 0 0 61.64 279.09 44.09 o 9 0 0 43.54 88.69 44.98 o 10 0 0 262.54 158.98 58.08 o 11 0 0 2458.76 3160.64 224.99 o 12 0 0 129.57 174.08 67.93 o 1 1 0 51376.46 42757.47 1631.76 o 2 1 0 5880.61 5765.74 227.20 o 3 1 0 9717.36 8751.46 343.69 o 4 1 0 936.85 918.92 49.53 o 5 1 0 6742.21 6318.11 257.56 o 6 1 0 6047.74 6256.71 368.06 o 7 1 0 773.50 861.69 48.09 o 8 1 0 6633.67 6596.95 397.84 o 9 1 0 288.80 396.09 41.86 o 10 1 0 2413.67 2763.28 153.07 o 11 1 0 3.25 7.45 27.85 o 12 1 0 1668.49 1938.05 142.74 o 0 2 0 47742.82 49572.87 2561.30 o 1 2 0 4884.60 5046.45 200.77 o 2 2 0 4383.99 4129.65 166.74 o 3 2 0 6.31 92.05 23.54 o 4 2 0 3679.65 3422.47 145.28 o 5 2 0 1077.34 1139.03 61.93 o 6 2 0 960.34 1001.91 68.30 o 7 2 0 4069.31 3705.57 166.68 o 8 2 0 33.87 292.75 42.49 o 9 2 0 601.08 643.06 51.98 o 10 2 0 44.27 101.14 29.52 o 11 2 0 834.65 879.72 73.27 o 12 2 0 12.95 43.02 28.26 o 1 3 0 1149.29 1288.28 101.41 o 2 3 0 1.74 68.09 23.85 o 3 3 0 696.90 760.78 58.34 o 4 3 0 84.93 179.00 34.46 o 5 3 0 130.20 227.04 29.89 o 6 3 0 0.92 70.68 22.88 o 7 3 0 90.59 142.87 40.15 o 8 3 0 597.59 587.88 51.14 o 9 3 0 55.88 63.84 29.46 o 10 3 0 0.50 -13.66 23.25 o 11 3 0 31.53 22.96 28.41 o 12 3 0 49.45 112.60 36.12 o 0 4 0 9187.59 10476.55 571.86 o 1 4 0 11.43 34.05 22.59 o 2 4 0 2025.03 2128.01 115.90 o 3 4 0 224.98 288.13 32.99 o 4 4 0 324.29 314.20 35.45 o 5 4 0 705.00 716.50 49.64 o 6 4 0 102.43 103.63 26.47 o 7 4 0 0.51 34.11 23.23 o 8 4 0 235.78 197.82 36.89 o 9 4 0 35.79 -10.49 25.13 o 10 4 0 12.68 15.38 26.00 o 11 4 0 15.29 -16.57 26.97 o 1 5 0 2593.34 2870.49 109.62 o 2 5 0 478.80 490.81 45.77 o 3 5 0 2403.19 2289.90 111.37 o 4 5 0 337.40 401.11 43.08 o 5 5 0 1116.66 1073.12 66.94 o 6 5 0 789.68 698.35 55.75 o 7 5 0 79.35 66.73 27.14 o 8 5 0 302.19 368.13 49.49 o 9 5 0 7.17 -7.63 27.01 o 10 5 0 319.61 346.93 65.34 o 0 6 0 3262.29 4077.80 266.35 o 1 6 0 17.87 -18.77 36.12 o 2 6 0 1641.79 1888.42 146.05 o 3 6 0 613.95 727.50 96.40 o 4 6 0 573.66 620.09 88.54 o 5 6 0 1562.19 1384.13 121.72 o 6 6 0 177.45 252.92 62.17 o 7 6 0 552.58 598.39 89.01 o 8 6 0 61.85 52.57 43.82 o 9 6 0 328.79 382.34 82.30 o 1 7 0 1207.47 1571.49 143.01 o 2 7 0 38.34 40.05 53.99 o 3 7 0 704.62 813.95 110.03 o 4 7 0 618.89 776.25 107.20 o 5 7 0 208.13 255.12 69.66 o 6 7 0 394.53 491.48 90.00 o 7 7 0 97.61 109.66 57.55 o 1 8 0 6.91 -47.49 54.41 o 2 8 0 329.49 349.95 92.36 o 3 8 0 81.74 130.79 68.72 o 4 8 0 182.51 261.15 77.16 o -12 1 1 317.26 558.96 70.73 o -11 1 1 268.03 305.05 42.61 o -10 1 1 176.48 167.56 33.37 o -9 1 1 359.01 441.83 61.37 o -8 1 1 1.08 62.42 24.13 o -7 1 1 2023.68 2155.93 153.40 o -6 1 1 2.13 82.28 19.77 o -5 1 1 7461.55 6783.55 228.32 o -4 1 1 46.72 181.37 33.76 o -3 1 1 170.47 303.58 30.57 o -2 1 1 1525.23 1500.30 68.01 o -1 1 1 5890.79 5707.32 180.90 o 0 1 1 5336.09 5346.60 165.82 o 1 1 1 2939.49 3671.76 124.69 o 2 1 1 4033.17 4089.26 163.63 o 3 1 1 1417.99 1456.49 67.15 o 4 1 1 4400.07 4173.06 199.88 o 5 1 1 83.14 108.40 16.60 o 6 1 1 3585.02 3368.26 109.33 o 7 1 1 486.08 630.75 41.56 o 8 1 1 649.40 721.47 47.29 o 9 1 1 340.96 430.87 42.32 o 10 1 1 585.91 697.26 70.95 o 11 1 1 231.67 343.51 86.59 o 12 1 1 3.45 47.25 36.25 o -12 2 1 259.91 255.02 60.96 o -11 2 1 521.80 624.55 55.18 o -10 2 1 3505.55 3468.46 240.26 o -9 2 1 1.11 11.23 20.25 o -8 2 1 8216.46 7784.15 325.70 o -7 2 1 59.23 133.74 27.05 o -6 2 1 6522.18 5801.22 242.04 o -5 2 1 1.10 87.28 29.67 o -4 2 1 6267.47 5591.74 227.61 o -3 2 1 3961.02 3254.41 135.90 o -2 2 1 12966.71 12035.96 379.21 o -1 2 1 14758.33 15948.54 486.27 o 0 2 1 51891.79 48181.22 1948.68 o 1 2 1 464.88 339.00 72.45 o 2 2 1 9.23 184.88 63.90 o 3 2 1 9346.59 8698.37 343.05 o 4 2 1 792.84 701.60 42.99 o 5 2 1 11519.31 10536.43 423.93 o 6 2 1 659.71 724.26 50.06 o 7 2 1 2818.31 2824.38 133.59 o 8 2 1 3501.27 3683.77 180.15 o 9 2 1 5.43 12.01 20.03 o 10 2 1 1389.22 1339.77 71.71 o 11 2 1 246.65 353.56 79.44 o 12 2 1 767.55 862.76 78.67 o -12 3 1 848.06 911.87 121.01 o -11 3 1 848.80 930.07 141.68 o -10 3 1 164.77 172.62 43.04 o -9 3 1 2014.60 1811.27 101.93 o -8 3 1 49.85 101.03 30.63 o -7 3 1 5300.94 4598.20 201.47 o -6 3 1 85.17 71.07 22.08 o -5 3 1 11585.65 10211.34 407.69 o -4 3 1 2767.26 2338.06 106.52 o -3 3 1 10095.46 8917.03 353.35 o -2 3 1 2155.88 1919.91 87.86 o -1 3 1 10362.64 11007.84 444.98 o 0 3 1 5795.66 6158.74 196.94 o 1 3 1 1760.06 1671.87 73.78 o 2 3 1 15218.72 13792.82 537.91 o 3 3 1 72.64 84.22 18.05 o 4 3 1 10450.68 9284.26 370.17 o 5 3 1 34.30 93.30 31.14 o 6 3 1 6279.38 5751.87 243.16 o 7 3 1 1916.16 1942.35 101.56 o 8 3 1 3127.72 3073.74 147.87 o 9 3 1 1413.33 1322.80 82.62 o 10 3 1 1120.53 1224.06 219.49 o 11 3 1 889.85 965.59 104.60 o 12 3 1 2.88 -9.81 28.82 o -11 4 1 335.03 308.01 51.91 o -10 4 1 1254.21 1308.13 85.72 o -9 4 1 21.22 -18.32 34.10 o -8 4 1 3274.52 2914.43 142.29 o -7 4 1 18.31 -2.21 19.51 o -6 4 1 2520.60 2273.62 154.59 o -5 4 1 257.91 303.21 35.72 o -4 4 1 6649.22 5976.89 248.23 o -3 4 1 4366.74 4298.47 183.57 o -2 4 1 4823.35 4966.25 208.41 o -1 4 1 280.95 281.15 78.87 o 0 4 1 3434.37 4008.09 179.96 o 1 4 1 3533.03 3471.63 139.51 o 2 4 1 402.18 416.66 59.39 o 3 4 1 9958.36 9190.63 367.33 o 4 4 1 44.10 66.90 20.72 o 5 4 1 4930.54 4370.22 189.75 o 6 4 1 319.18 272.03 36.80 o 7 4 1 3390.94 3153.04 148.83 o 8 4 1 1678.25 1732.52 97.47 o 9 4 1 606.01 620.01 58.41 o 10 4 1 956.36 949.61 102.72 o 11 4 1 115.56 95.81 37.12 o -10 5 1 19.67 2.30 30.88 o -9 5 1 413.87 399.28 54.59 o -8 5 1 9.61 6.92 34.99 o -7 5 1 1071.34 970.19 65.93 o -6 5 1 85.30 86.43 27.42 o -5 5 1 1235.53 1267.33 75.07 o -4 5 1 386.65 483.45 46.26 o -3 5 1 1638.55 1647.99 87.42 o -2 5 1 1343.49 1288.67 73.51 o -1 5 1 1112.42 1269.75 76.30 o 0 5 1 982.25 1030.56 68.05 o 1 5 1 512.02 549.79 66.73 o 2 5 1 1582.68 1445.12 80.78 o 3 5 1 15.63 47.18 21.41 o 4 5 1 3632.15 3571.15 161.45 o 5 5 1 428.42 405.22 43.45 o 6 5 1 1464.15 1487.08 85.11 o 7 5 1 147.02 135.74 33.35 o 8 5 1 904.94 922.73 67.11 o 9 5 1 502.15 553.29 61.30 o 10 5 1 191.47 201.23 44.02 o -9 6 1 1.79 14.99 44.50 o -8 6 1 28.83 -11.38 36.22 o -7 6 1 140.54 115.69 50.69 o -6 6 1 219.96 271.11 62.90 o -5 6 1 11.90 54.41 41.99 o -4 6 1 798.02 760.42 86.23 o -3 6 1 219.06 390.31 71.18 o -2 6 1 44.92 37.27 41.83 o -1 6 1 514.83 556.20 63.89 o 0 6 1 17.77 42.87 34.44 o 1 6 1 133.77 153.59 56.98 o 2 6 1 95.88 117.47 49.28 o 3 6 1 451.21 445.82 78.31 o 4 6 1 47.04 80.36 45.82 o 5 6 1 131.75 222.83 59.70 o 6 6 1 0.04 -17.61 33.29 o 7 6 1 268.62 278.50 65.00 o 8 6 1 24.32 66.31 45.97 o 9 6 1 238.42 200.13 68.30 o -7 7 1 31.26 67.72 52.42 o -6 7 1 18.10 37.58 49.06 o -5 7 1 20.48 26.31 44.98 o -4 7 1 10.47 42.62 48.70 o -3 7 1 8.94 16.56 44.14 o -2 7 1 0.27 38.06 49.17 o -1 7 1 65.72 76.11 59.60 o 0 7 1 3.85 -26.73 35.57 o 1 7 1 5.61 9.96 51.42 o 2 7 1 1.37 -38.37 38.37 o 3 7 1 1.70 46.18 49.80 o 4 7 1 17.22 36.38 47.02 o 5 7 1 15.92 35.64 45.13 o 6 7 1 1.64 -19.92 40.15 o 7 7 1 21.72 -36.85 36.85 o -4 8 1 8.38 -6.76 52.21 o -3 8 1 53.38 2.41 51.00 o -2 8 1 49.28 96.55 66.94 o -1 8 1 66.68 124.08 71.60 o 0 8 1 108.20 101.90 69.87 o 1 8 1 108.66 183.88 76.11 o 2 8 1 16.99 22.49 57.82 o 3 8 1 156.46 237.14 77.21 o 4 8 1 4.61 6.34 49.64 o -13 0 2 1.27 -13.73 46.18 o -12 0 2 1336.20 1607.71 147.57 o -11 0 2 439.60 403.52 81.04 o -10 0 2 5223.44 5489.22 400.84 o -9 0 2 52.14 19.26 28.02 o -8 0 2 16539.16 17430.83 693.10 o -7 0 2 11537.05 10694.66 593.09 o -6 0 2 1290.62 1273.47 86.91 o -5 0 2 13557.84 14212.59 1143.05 o -4 0 2 0.78 45.32 11.39 o -3 0 2 18999.13 20099.32 1147.82 o -2 0 2 4290.60 5119.23 258.88 o -1 0 2 9442.22 11841.23 674.66 o 1 0 2 547.38 572.20 25.65 o 2 0 2 8081.78 8072.09 426.55 o 3 0 2 28596.76 25447.02 1323.32 o 4 0 2 9687.79 7918.86 428.81 o 5 0 2 8018.23 7338.56 404.54 o 6 0 2 6201.79 5452.50 313.27 o 7 0 2 396.53 413.90 63.58 o 8 0 2 7562.58 7697.07 440.50 o 9 0 2 872.10 868.31 89.95 o 10 0 2 3725.05 4291.73 277.78 o 11 0 2 532.02 798.01 112.08 o 12 0 2 895.47 1107.66 120.46 o -12 1 2 55.79 84.40 30.54 o -11 1 2 1344.55 1339.34 75.72 o -10 1 2 581.57 624.02 52.10 o -9 1 2 4810.27 4893.25 231.78 o -8 1 2 3883.78 4067.64 173.50 o -7 1 2 4525.13 4609.84 319.67 o -6 1 2 6250.14 6069.80 416.86 o -5 1 2 2332.50 2087.37 80.08 o -4 1 2 11127.93 11412.30 837.91 o -3 1 2 48.16 61.73 11.48 o -2 1 2 12326.86 12955.80 1272.92 o -1 1 2 5881.70 5731.84 531.55 o 0 1 2 30028.76 27608.29 2355.60 o 1 1 2 21756.44 19073.88 721.93 o 2 1 2 16435.78 14448.04 450.50 o 3 1 2 2076.85 2111.81 72.84 o 4 1 2 2290.34 2027.85 72.11 o 5 1 2 4207.56 3892.74 181.18 o 6 1 2 496.58 516.70 38.44 o 7 1 2 7520.19 7603.53 308.10 o 8 1 2 823.46 835.37 50.98 o 9 1 2 530.00 627.53 62.29 o 10 1 2 31.58 78.54 49.43 o 11 1 2 1664.09 1829.86 109.20 o 12 1 2 1064.70 1423.04 96.86 o -12 2 2 331.51 350.16 76.12 o -11 2 2 253.82 282.28 40.75 o -10 2 2 1020.65 1088.76 68.48 o -9 2 2 61.90 49.54 22.71 o -8 2 2 5087.46 4408.56 196.73 o -7 2 2 2657.43 2275.93 111.37 o -6 2 2 28.18 58.52 23.04 o -5 2 2 1843.56 1650.49 80.26 o -4 2 2 286.47 342.67 23.74 o -3 2 2 4849.92 4656.52 233.41 o -2 2 2 21.59 24.61 9.85 o -1 2 2 5079.17 5461.47 276.95 o 0 2 2 34470.13 34167.21 2134.14 o 1 2 2 201.45 318.48 24.63 o 2 2 2 3913.32 3275.91 108.92 o 3 2 2 10256.20 8900.71 283.62 o 4 2 2 2472.80 2232.03 102.79 o 5 2 2 538.82 753.78 74.65 o 6 2 2 3115.52 2666.74 124.50 o 7 2 2 4.70 47.41 22.50 o 8 2 2 1913.35 1972.14 89.19 o 9 2 2 0.51 1.79 18.32 o 10 2 2 1059.25 1204.52 67.71 o 11 2 2 162.79 223.06 103.76 o 12 2 2 362.45 407.47 64.21 o -12 3 2 26.69 56.27 31.79 o -11 3 2 5.59 -24.17 24.27 o -10 3 2 73.72 86.30 32.95 o -9 3 2 421.55 442.50 52.49 o -8 3 2 476.67 492.10 47.74 o -7 3 2 48.62 89.23 24.41 o -6 3 2 209.45 238.23 32.38 o -5 3 2 0.11 114.07 26.73 o -4 3 2 608.82 528.66 38.38 o -3 3 2 13.51 77.64 29.30 o -2 3 2 847.63 739.95 67.10 o -1 3 2 1093.33 1482.42 76.36 o 0 3 2 528.47 571.05 64.80 o 1 3 2 2819.57 2478.49 153.42 o 2 3 2 297.91 381.83 50.05 o 3 3 2 8.20 3.10 22.36 o 4 3 2 1881.72 1762.88 66.84 o 5 3 2 68.63 78.82 29.30 o 6 3 2 230.94 293.05 43.72 o 7 3 2 244.15 232.55 36.62 o 8 3 2 14.23 52.24 34.67 o 9 3 2 20.94 28.73 26.95 o 10 3 2 8.44 16.36 26.81 o 11 3 2 147.22 239.55 41.15 o -11 4 2 1.65 -23.20 23.20 o -10 4 2 417.18 477.48 57.83 o -9 4 2 0.06 4.81 22.38 o -8 4 2 166.11 207.27 36.19 o -7 4 2 3.52 25.01 21.70 o -6 4 2 37.16 54.64 22.31 o -5 4 2 2326.52 1994.19 99.30 o -4 4 2 69.68 109.88 26.35 o -3 4 2 2047.20 1893.98 109.53 o -2 4 2 1.03 36.69 34.83 o -1 4 2 832.11 870.88 57.02 o 0 4 2 938.08 1645.60 86.44 o 1 4 2 158.25 88.27 36.38 o 2 4 2 790.49 808.74 51.56 o 3 4 2 195.81 288.57 32.57 o 4 4 2 6.09 12.80 17.39 o 5 4 2 61.71 81.20 24.07 o 6 4 2 47.50 66.28 23.41 o 7 4 2 4.55 45.63 24.95 o 8 4 2 684.83 755.29 65.03 o 9 4 2 174.89 144.19 36.77 o 10 4 2 33.15 28.39 39.16 o 11 4 2 30.61 33.31 33.78 o -10 5 2 99.05 98.99 35.44 o -9 5 2 460.51 537.58 59.70 o -8 5 2 104.09 92.58 30.57 o -7 5 2 485.26 542.90 73.87 o -6 5 2 597.60 601.19 59.79 o -5 5 2 154.36 154.37 31.23 o -4 5 2 2395.64 2450.62 120.49 o -3 5 2 107.58 123.82 30.12 o -2 5 2 1040.74 1043.94 65.00 o -1 5 2 79.34 132.52 34.86 o 0 5 2 802.20 951.32 102.61 o 1 5 2 921.52 902.12 85.13 o 2 5 2 1607.41 1615.89 122.77 o 3 5 2 829.99 732.48 76.69 o 4 5 2 0.66 39.84 31.98 o 5 5 2 832.89 678.30 51.21 o 6 5 2 12.98 29.31 24.73 o 7 5 2 966.32 939.58 65.99 o 8 5 2 0.80 1.64 35.38 o 9 5 2 363.14 429.71 81.20 o 10 5 2 101.57 82.45 53.67 o -9 6 2 81.31 53.15 52.00 o -8 6 2 659.81 713.61 98.97 o -7 6 2 449.75 518.42 84.76 o -6 6 2 326.46 317.81 66.05 o -5 6 2 1555.55 1645.35 133.88 o -4 6 2 75.58 118.05 49.80 o -3 6 2 2510.96 2747.71 190.97 o -2 6 2 279.46 322.69 69.92 o -1 6 2 729.31 872.63 93.89 o 0 6 2 708.82 838.18 71.88 o 1 6 2 732.13 935.35 97.29 o 2 6 2 1306.00 1482.53 124.82 o 3 6 2 567.64 709.84 94.10 o 4 6 2 1176.62 1091.78 104.74 o 5 6 2 79.22 114.22 49.85 o 6 6 2 707.43 749.10 100.49 o 7 6 2 56.79 55.46 46.71 o 8 6 2 1181.00 1056.66 111.03 o 9 6 2 40.97 41.04 48.43 o -7 7 2 174.88 205.48 68.61 o -6 7 2 547.11 609.03 99.86 o -5 7 2 79.49 56.50 48.75 o -4 7 2 1113.19 1203.70 118.11 o -3 7 2 28.74 -19.08 43.40 o -2 7 2 1189.50 1353.05 126.91 o -1 7 2 230.45 275.83 79.78 o 0 7 2 845.05 1053.47 82.99 o 1 7 2 426.89 582.40 98.39 o 2 7 2 560.16 774.63 107.94 o 3 7 2 777.58 770.80 94.25 o 4 7 2 302.06 384.38 82.77 o 5 7 2 632.69 693.38 102.96 o 6 7 2 61.02 87.96 55.82 o 7 7 2 368.86 385.75 83.82 o -4 8 2 19.97 -3.35 51.27 o -3 8 2 351.79 488.54 95.30 o -2 8 2 74.38 63.74 64.68 o -1 8 2 236.08 280.65 86.70 o 0 8 2 190.45 295.95 89.90 o 1 8 2 229.81 234.00 86.07 o 2 8 2 178.13 221.78 80.51 o 3 8 2 133.95 76.11 64.26 o 4 8 2 289.29 403.36 92.47 o -12 1 3 345.88 361.06 46.83 o -11 1 3 25.45 81.97 28.96 o -10 1 3 157.85 109.26 30.82 o -9 1 3 9.78 37.35 20.63 o -8 1 3 836.31 787.32 42.05 o -7 1 3 215.40 345.45 29.48 o -6 1 3 2508.10 2398.50 107.62 o -5 1 3 808.33 949.43 32.58 o -4 1 3 469.96 492.65 36.42 o -3 1 3 5347.81 5216.73 374.66 o -2 1 3 499.82 531.85 38.69 o -1 1 3 13475.71 13282.36 351.05 o 0 1 3 2743.40 3190.66 124.69 o 1 1 3 1186.07 1490.62 66.21 o 2 1 3 2091.74 2080.51 71.13 o 3 1 3 7075.74 7040.75 379.90 o 4 1 3 3545.09 3294.86 111.90 o 5 1 3 4569.29 4362.37 168.78 o 6 1 3 1226.25 1301.00 48.34 o 7 1 3 499.47 598.60 41.06 o 8 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