# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_07skc0008c2c _shelx_title ' 07skc0008c2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 167.30 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7700 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.5889 _cell_length_b 4.5855 _cell_length_c 18.7275 _cell_angle_alpha 90.000 _cell_angle_beta 123.022 _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 4 0 0 6453.36 6199.60 204.32 o 6 0 0 13222.11 12630.75 335.80 o 8 0 0 8703.26 8832.24 246.08 o 10 0 0 1563.46 1666.58 59.10 o 12 0 0 229.60 245.67 29.50 o 14 0 0 804.16 869.19 43.75 o 16 0 0 0.00 51.00 44.41 o 18 0 0 49.83 22.52 32.14 o 20 0 0 726.23 750.43 50.35 o 22 0 0 2.22 84.69 51.50 o 24 0 0 637.56 755.33 97.79 o 26 0 0 592.70 528.73 100.99 o 1 1 0 7206.14 6611.11 160.36 o 3 1 0 13061.38 13247.94 295.57 o 5 1 0 3518.46 3699.30 89.31 o 7 1 0 1109.96 894.31 48.31 o 9 1 0 2633.86 2805.65 71.55 o 11 1 0 453.12 365.83 33.34 o 13 1 0 71.12 143.68 34.48 o 15 1 0 40.30 12.97 21.03 o 17 1 0 498.62 443.01 32.30 o 19 1 0 180.02 170.06 36.41 o 21 1 0 31.50 50.99 26.81 o 23 1 0 110.12 142.44 31.20 o 25 1 0 5.15 -37.01 53.25 o 0 2 0 152.29 210.47 29.08 o 2 2 0 1322.16 1200.89 40.91 o 4 2 0 366.95 456.80 28.10 o 6 2 0 239.64 374.71 40.22 o 8 2 0 1984.95 2050.94 76.44 o 10 2 0 1284.18 1257.84 69.85 o 12 2 0 42.49 109.32 26.85 o 14 2 0 10.38 59.93 26.56 o 16 2 0 36.03 166.86 49.13 o 18 2 0 165.69 67.53 35.80 o 20 2 0 17.41 233.60 40.77 o 22 2 0 0.27 17.91 48.49 o 24 2 0 2.28 -20.73 65.76 o 1 3 0 696.40 599.20 37.80 o 3 3 0 166.25 222.01 26.19 o 5 3 0 403.03 461.11 31.88 o 7 3 0 39.91 28.25 33.02 o 9 3 0 0.46 23.86 19.38 o 11 3 0 629.22 656.89 49.45 o 13 3 0 16.23 6.80 24.76 o 15 3 0 1.25 49.05 34.64 o 17 3 0 457.15 495.99 55.01 o 19 3 0 262.44 488.06 81.32 o 21 3 0 3.23 156.55 78.04 o 23 3 0 7.60 -31.65 122.49 o 0 4 0 2182.89 2395.00 144.20 o 2 4 0 1630.47 1449.15 80.13 o 4 4 0 253.91 354.75 44.05 o 6 4 0 545.18 550.06 54.03 o 8 4 0 635.94 593.22 41.30 o 10 4 0 133.47 157.85 29.13 o 12 4 0 10.37 2.51 20.36 o 14 4 0 554.61 320.25 58.71 o 16 4 0 18.58 81.73 69.81 o 18 4 0 364.55 236.97 211.38 o 1 5 0 2.11 32.32 39.08 o 3 5 0 167.23 181.73 64.83 o 5 5 0 259.63 465.37 54.41 o 7 5 0 13.83 7.54 46.57 o 9 5 0 1.98 21.81 47.28 o 11 5 0 63.02 30.62 55.78 o 13 5 0 122.08 3.46 84.54 o -27 1 1 225.90 233.42 102.27 o -25 1 1 52.15 154.47 98.78 o -23 1 1 338.76 513.05 67.26 o -21 1 1 931.24 741.15 49.28 o -19 1 1 190.89 119.38 30.36 o -17 1 1 171.77 78.25 14.95 o -15 1 1 377.35 469.18 32.18 o -13 1 1 15.56 14.20 17.81 o -11 1 1 254.98 274.32 20.05 o -9 1 1 1650.45 1857.10 54.64 o -7 1 1 2919.89 2978.10 70.08 o -5 1 1 8640.51 9062.88 195.60 o -3 1 1 204.84 249.55 28.23 o -1 1 1 847.52 1002.06 38.87 o 1 1 1 15430.81 14542.82 295.42 o 3 1 1 76.37 67.87 24.65 o 5 1 1 3009.64 2765.38 64.37 o 7 1 1 16826.71 16984.88 372.84 o 9 1 1 2558.55 2286.54 70.23 o 11 1 1 7.37 128.18 31.05 o 13 1 1 1203.99 1244.12 46.32 o 15 1 1 1006.72 944.43 66.64 o 17 1 1 869.63 755.26 54.97 o 19 1 1 454.53 488.24 38.53 o 21 1 1 69.83 26.33 30.41 o 23 1 1 23.75 56.39 44.69 o 25 1 1 1.69 -17.93 71.95 o -24 2 1 44.53 266.90 85.04 o -22 2 1 14.31 -3.31 50.27 o -20 2 1 11.27 70.04 50.57 o -18 2 1 238.31 148.94 38.09 o -16 2 1 1.19 -36.44 24.30 o -14 2 1 654.48 663.44 36.53 o -12 2 1 1.87 -0.21 21.30 o -10 2 1 1908.91 1862.44 61.07 o -8 2 1 8149.09 8654.94 228.08 o -6 2 1 124.09 126.16 17.01 o -4 2 1 3669.08 3654.87 99.86 o -2 2 1 14641.85 15350.95 453.33 o 0 2 1 2866.29 2824.50 76.80 o 2 2 1 1530.76 1752.35 73.23 o 4 2 1 408.21 384.40 20.34 o 6 2 1 714.57 707.79 34.16 o 8 2 1 34.09 3.42 21.59 o 10 2 1 1115.52 1029.94 51.56 o 12 2 1 4683.69 4961.03 149.70 o 14 2 1 251.86 390.86 40.95 o 16 2 1 1375.89 1283.42 69.74 o 18 2 1 26.68 36.70 32.62 o 20 2 1 45.24 51.65 38.12 o 22 2 1 105.65 56.14 62.46 o 24 2 1 34.10 213.36 107.09 o -23 3 1 3.02 318.90 136.20 o -21 3 1 180.62 183.22 58.98 o -19 3 1 66.47 104.74 41.95 o -17 3 1 752.74 760.85 61.35 o -15 3 1 7.15 -4.57 21.40 o -13 3 1 368.10 441.29 54.05 o -11 3 1 1319.14 1218.59 61.48 o -9 3 1 394.50 305.43 30.30 o -7 3 1 3.82 32.20 22.97 o -5 3 1 752.91 792.97 34.82 o -3 3 1 10.46 14.16 19.18 o -1 3 1 382.27 408.29 32.03 o 1 3 1 184.88 84.15 31.60 o 3 3 1 345.42 285.39 28.22 o 5 3 1 66.82 47.48 26.75 o 7 3 1 350.09 350.13 31.01 o 9 3 1 2667.60 2638.18 95.32 o 11 3 1 520.67 673.48 48.53 o 13 3 1 459.86 521.43 58.29 o 15 3 1 83.71 -30.51 40.52 o 17 3 1 19.51 0.20 38.04 o 19 3 1 14.21 41.29 44.85 o 21 3 1 23.51 67.89 126.16 o -18 4 1 17.61 -67.39 68.41 o -16 4 1 118.35 116.63 71.28 o -14 4 1 105.78 148.15 37.10 o -12 4 1 16.36 50.09 34.77 o -10 4 1 260.11 251.42 34.34 o -8 4 1 49.86 37.79 30.49 o -6 4 1 8.75 3.51 22.49 o -4 4 1 615.71 548.29 48.00 o -2 4 1 383.16 383.64 40.46 o 0 4 1 20.04 -15.56 27.05 o 2 4 1 2.66 3.13 27.62 o 4 4 1 639.39 682.72 49.89 o 6 4 1 2.95 36.13 37.34 o 8 4 1 134.47 249.49 42.63 o 10 4 1 41.00 90.52 30.35 o 12 4 1 67.95 -6.22 59.19 o 14 4 1 3.97 158.33 84.11 o 16 4 1 138.86 51.11 44.81 o 18 4 1 8.34 -19.92 95.35 o -15 5 1 30.67 8.67 97.41 o -13 5 1 0.67 88.67 82.96 o -11 5 1 0.11 282.22 134.99 o -9 5 1 1.00 53.67 51.90 o -7 5 1 109.12 78.92 36.77 o -5 5 1 2.76 -20.02 29.89 o -3 5 1 5.83 26.41 53.10 o -1 5 1 405.38 372.69 47.56 o 1 5 1 99.48 87.22 36.73 o 3 5 1 62.99 175.26 42.95 o 5 5 1 189.29 248.02 61.51 o 7 5 1 240.17 176.86 54.94 o 9 5 1 345.07 416.03 110.84 o 11 5 1 0.00 25.19 54.62 o 13 5 1 134.34 101.51 100.94 o -28 0 2 1.80 59.82 76.13 o -26 0 2 340.08 457.03 78.31 o -24 0 2 26.46 44.58 37.93 o -22 0 2 223.57 201.96 30.33 o -20 0 2 512.08 387.58 41.15 o -18 0 2 2359.33 2524.75 112.47 o -16 0 2 508.97 588.41 41.28 o -14 0 2 136.86 91.31 29.58 o -12 0 2 2639.73 2710.79 103.33 o -10 0 2 1785.82 1850.16 79.97 o -8 0 2 7205.96 6867.31 181.67 o -6 0 2 9109.70 8241.26 230.68 o -4 0 2 2.61 45.83 19.49 o 2 0 2 9642.10 10343.27 289.41 o 4 0 2 13414.00 13281.78 379.67 o 6 0 2 1016.15 932.28 60.11 o 8 0 2 145.26 77.03 47.10 o 10 0 2 9215.56 9367.56 277.25 o 12 0 2 1131.42 920.93 85.31 o 14 0 2 160.07 157.29 27.01 o 16 0 2 9.19 22.24 27.90 o 18 0 2 1629.97 1311.37 67.13 o 20 0 2 527.19 525.30 49.81 o 22 0 2 1025.22 1138.00 88.33 o 24 0 2 282.63 514.39 70.42 o -27 1 2 751.60 858.89 171.98 o -25 1 2 230.50 282.89 41.38 o -23 1 2 198.86 182.50 38.02 o -21 1 2 16.24 9.56 14.40 o -19 1 2 2142.22 2067.42 69.94 o -17 1 2 273.96 272.10 23.04 o -15 1 2 10.97 37.54 13.91 o -13 1 2 0.23 11.63 13.01 o -11 1 2 16.73 17.36 13.47 o -9 1 2 1119.01 1153.28 41.29 o -7 1 2 1114.55 1209.84 42.91 o -5 1 2 267.54 383.96 23.53 o -3 1 2 1992.90 1876.02 51.61 o -1 1 2 24146.18 23303.16 515.77 o 1 1 2 1026.86 1119.79 40.35 o 3 1 2 2670.77 2640.54 82.88 o 5 1 2 12287.36 11606.28 264.11 o 7 1 2 6113.00 6017.21 143.39 o 9 1 2 312.97 214.60 22.86 o 11 1 2 463.53 444.12 30.70 o 13 1 2 42.45 74.19 21.78 o 15 1 2 71.13 13.85 30.89 o 17 1 2 446.83 319.32 32.00 o 19 1 2 23.07 -36.55 28.71 o 21 1 2 132.89 166.91 43.70 o 23 1 2 21.81 103.18 39.06 o -26 2 2 149.27 250.75 76.30 o -24 2 2 118.64 278.87 55.56 o -22 2 2 179.16 204.79 53.38 o -20 2 2 14.21 64.81 80.40 o -18 2 2 0.01 48.02 28.05 o -16 2 2 162.47 159.71 25.08 o -14 2 2 2.51 10.41 23.13 o -12 2 2 86.24 36.96 29.53 o -10 2 2 2157.09 2209.80 72.60 o -8 2 2 1913.13 2125.73 73.31 o -6 2 2 774.19 781.45 51.57 o -4 2 2 791.57 748.51 33.16 o -2 2 2 382.31 392.96 25.20 o 0 2 2 650.44 592.06 30.77 o 2 2 2 441.22 420.39 29.90 o 4 2 2 2.46 25.51 19.41 o 6 2 2 0.77 40.08 41.61 o 8 2 2 408.85 422.12 27.27 o 10 2 2 208.15 144.94 30.31 o 12 2 2 39.50 55.30 27.00 o 14 2 2 69.82 91.02 24.06 o 16 2 2 13.92 151.88 40.39 o 18 2 2 54.09 86.14 28.18 o 20 2 2 2.74 48.29 27.96 o 22 2 2 21.95 123.63 47.53 o -23 3 2 299.30 206.36 83.45 o -21 3 2 21.21 106.42 72.85 o -19 3 2 129.85 96.23 34.16 o -17 3 2 184.92 223.14 38.67 o -15 3 2 522.19 454.70 43.56 o -13 3 2 46.57 -16.00 33.38 o -11 3 2 58.78 8.86 28.56 o -9 3 2 280.08 270.15 24.56 o -7 3 2 402.51 358.53 29.01 o -5 3 2 15.74 51.88 24.67 o -3 3 2 462.14 443.98 35.56 o -1 3 2 1449.65 1610.00 57.58 o 1 3 2 381.88 390.42 26.53 o 3 3 2 1322.14 1283.19 46.75 o 5 3 2 3147.38 3081.69 185.30 o 7 3 2 1614.15 1543.74 68.46 o 9 3 2 38.94 9.02 26.01 o 11 3 2 635.84 654.25 49.44 o 13 3 2 2.07 28.00 23.66 o 15 3 2 63.06 82.84 40.74 o 17 3 2 0.59 -63.35 42.23 o 19 3 2 60.33 273.91 85.68 o 21 3 2 16.37 155.54 103.81 o -20 4 2 99.48 15.54 113.71 o -18 4 2 27.35 177.80 142.38 o -16 4 2 122.58 101.55 43.43 o -14 4 2 1.85 12.78 41.23 o -12 4 2 288.08 392.25 42.96 o -10 4 2 89.10 148.46 28.29 o -8 4 2 5.26 -7.62 24.68 o -6 4 2 2.67 -32.55 23.50 o -4 4 2 107.61 189.84 33.97 o -2 4 2 24.26 51.91 39.91 o 0 4 2 212.97 181.77 36.91 o 2 4 2 498.95 436.39 43.35 o 4 4 2 1190.66 1143.18 114.98 o 6 4 2 77.63 42.49 27.26 o 8 4 2 581.89 427.48 58.58 o 10 4 2 39.46 85.08 49.27 o 12 4 2 308.99 318.13 96.51 o 14 4 2 6.55 -78.28 52.19 o 16 4 2 277.29 268.54 76.01 o 18 4 2 0.32 63.24 125.78 o -15 5 2 38.95 353.98 85.73 o -13 5 2 155.74 387.94 132.34 o -11 5 2 0.07 26.94 61.42 o -9 5 2 1.00 -8.20 58.82 o -7 5 2 98.44 -40.09 39.98 o -5 5 2 331.58 170.00 42.82 o -3 5 2 128.28 76.60 42.97 o -1 5 2 287.34 414.78 38.39 o 1 5 2 96.23 157.57 48.74 o 3 5 2 31.39 23.41 35.62 o 5 5 2 51.44 138.89 168.54 o 7 5 2 30.85 195.57 167.53 o 9 5 2 25.43 80.53 112.67 o 11 5 2 10.84 117.35 84.03 o -27 1 3 83.27 52.52 55.57 o -25 1 3 2.66 -23.47 30.32 o -23 1 3 3.20 5.56 12.80 o -21 1 3 1.81 1.36 26.89 o -19 1 3 34.82 100.52 31.53 o -17 1 3 2136.29 2079.93 55.31 o -15 1 3 151.42 130.56 30.74 o -13 1 3 2227.11 2113.66 60.96 o -11 1 3 2039.06 1995.43 56.16 o -9 1 3 1318.93 1485.77 40.22 o -7 1 3 1.81 -32.34 21.56 o -5 1 3 4776.32 4348.44 101.98 o -3 1 3 17673.74 17738.66 393.40 o -1 1 3 6077.69 5400.91 123.98 o 1 1 3 3912.40 3755.68 136.53 o 3 1 3 3443.51 3293.63 92.16 o 5 1 3 836.89 863.01 33.46 o 7 1 3 655.29 634.46 40.25 o 9 1 3 99.44 150.35 22.47 o 11 1 3 2382.04 2410.16 73.65 o 13 1 3 618.19 538.19 38.83 o 15 1 3 86.94 112.18 24.61 o 17 1 3 1761.50 1652.19 65.99 o 19 1 3 1.91 -3.46 23.52 o 21 1 3 8.81 -48.73 41.08 o 23 1 3 8.37 -30.13 42.03 o -26 2 3 371.40 589.95 148.48 o -24 2 3 23.64 107.79 40.25 o -22 2 3 117.49 131.33 26.12 o -20 2 3 187.34 56.27 34.10 o -18 2 3 2569.13 2554.98 104.83 o -16 2 3 494.36 560.74 34.58 o -14 2 3 259.59 235.51 22.32 o -12 2 3 388.52 442.32 26.74 o -10 2 3 4066.07 4194.76 108.37 o -8 2 3 0.01 -1.76 24.79 o -6 2 3 1156.39 1167.21 41.57 o -4 2 3 558.64 648.28 37.33 o -2 2 3 990.09 1008.71 37.34 o 0 2 3 1994.27 2211.93 63.45 o 2 2 3 3166.00 3367.21 107.10 o 4 2 3 25.99 77.85 38.27 o 6 2 3 1128.31 1097.05 52.35 o 8 2 3 0.99 -7.07 8.41 o 10 2 3 209.37 196.03 13.87 o 12 2 3 1286.06 1321.64 56.64 o 14 2 3 2001.52 1944.92 66.93 o 16 2 3 133.12 132.31 19.22 o 18 2 3 85.85 198.90 54.26 o 20 2 3 860.95 735.89 80.43 o 22 2 3 101.01 234.93 75.50 o -25 3 3 89.44 30.61 83.29 o -23 3 3 46.11 64.46 121.83 o -21 3 3 37.19 163.75 65.26 o -19 3 3 167.16 191.91 29.37 o -17 3 3 3.45 -9.92 25.33 o -15 3 3 1192.09 1160.46 82.32 o -13 3 3 422.92 316.21 42.98 o -11 3 3 524.00 491.83 32.21 o -9 3 3 27.61 9.25 16.88 o -7 3 3 605.59 587.44 33.60 o -5 3 3 38.12 74.93 21.37 o -3 3 3 1168.42 1245.60 49.15 o -1 3 3 67.21 69.92 22.47 o 1 3 3 319.86 415.41 30.29 o 3 3 3 53.91 21.87 20.83 o 5 3 3 13.18 12.19 59.34 o 7 3 3 807.13 778.23 78.70 o 9 3 3 1825.97 1841.18 82.60 o 11 3 3 578.33 605.21 87.54 o 13 3 3 0.37 2.08 38.62 o 15 3 3 243.39 324.93 54.75 o 17 3 3 196.53 153.16 72.11 o 19 3 3 41.88 46.12 88.33 o -20 4 3 5.40 -7.29 121.58 o -18 4 3 96.15 225.05 55.66 o -16 4 3 320.18 409.88 44.35 o -14 4 3 157.34 310.73 42.02 o -12 4 3 28.65 109.63 58.66 o -10 4 3 25.55 55.22 34.10 o -8 4 3 330.37 359.07 29.57 o -6 4 3 21.18 1.39 23.86 o -4 4 3 324.96 209.16 39.40 o -2 4 3 143.67 157.69 27.02 o 0 4 3 53.08 58.50 21.10 o 2 4 3 148.50 154.81 33.22 o 4 4 3 113.88 183.17 65.00 o 6 4 3 556.54 634.90 60.73 o 8 4 3 1.98 142.60 100.98 o 10 4 3 130.75 92.34 35.98 o 12 4 3 12.40 53.09 77.44 o 14 4 3 11.87 -62.21 41.47 o 16 4 3 29.59 139.83 70.09 o -15 5 3 80.09 93.13 62.99 o -13 5 3 67.06 -73.46 48.97 o -11 5 3 83.36 25.46 49.78 o -9 5 3 124.86 58.75 64.19 o -7 5 3 0.30 -25.48 56.42 o -5 5 3 132.38 180.86 46.55 o -3 5 3 38.84 -20.24 43.62 o -1 5 3 236.60 259.18 35.47 o 1 5 3 866.04 1082.68 116.57 o 3 5 3 642.45 531.74 173.58 o 5 5 3 17.23 -30.52 80.56 o 9 5 3 6.19 94.18 135.87 o 11 5 3 44.02 23.06 84.94 o -28 0 4 999.77 1586.97 210.00 o -26 0 4 453.13 506.32 60.88 o -24 0 4 159.10 62.19 30.78 o -22 0 4 147.21 154.18 35.16 o -20 0 4 1856.74 1846.79 72.36 o -18 0 4 2220.93 2163.62 90.10 o -16 0 4 4.98 -16.62 22.66 o -14 0 4 403.74 404.90 33.35 o -12 0 4 14.88 17.85 26.01 o -10 0 4 1994.70 1938.52 69.37 o -8 0 4 107.75 161.84 31.72 o -6 0 4 5995.82 6283.26 182.17 o -4 0 4 4472.03 4606.04 156.87 o -2 0 4 19801.63 19346.99 773.34 o 0 0 4 27989.13 26676.07 820.56 o 2 0 4 123.07 242.88 36.50 o 4 0 4 2405.76 2307.21 74.02 o 6 0 4 4686.21 4858.30 146.38 o 8 0 4 3145.87 3324.03 112.33 o 10 0 4 584.60 622.16 43.48 o 12 0 4 1498.51 1629.59 71.74 o 14 0 4 35.68 88.97 36.45 o 16 0 4 684.30 640.66 50.84 o 18 0 4 502.69 521.22 55.93 o 20 0 4 1.35 7.71 77.93 o 22 0 4 41.81 40.60 61.84 o -27 1 4 97.71 175.50 39.35 o -25 1 4 0.02 -19.89 38.42 o -23 1 4 243.93 239.26 27.42 o -21 1 4 339.74 328.77 24.41 o -19 1 4 854.93 738.84 39.43 o -17 1 4 92.58 133.51 19.50 o -15 1 4 706.67 714.30 30.26 o -13 1 4 957.13 940.92 35.93 o -11 1 4 0.40 -3.08 17.72 o -9 1 4 2793.87 2938.14 70.57 o -7 1 4 204.16 184.49 24.03 o -5 1 4 155.11 84.01 21.57 o -3 1 4 154.03 144.10 18.73 o -1 1 4 22363.99 22257.44 545.42 o 1 1 4 4360.11 4362.90 109.88 o 3 1 4 2431.79 2566.97 84.40 o 5 1 4 89.58 104.64 31.08 o 7 1 4 82.61 191.92 30.61 o 9 1 4 7251.60 7403.71 175.47 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