# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_04skc0001c2c _shelx_title ' 04skc0001a in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 239.27 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7702 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 25.0655 _cell_length_b 4.9767 _cell_length_c 19.1418 _cell_angle_alpha 90.000 _cell_angle_beta 129.418 _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 4934.81 4587.34 154.58 o 6 0 0 57249.16 57130.11 2356.66 o 8 0 0 93.17 127.80 79.72 o 10 0 0 4031.79 3698.19 242.70 o 12 0 0 8.44 20.27 125.85 o 14 0 0 706.56 511.57 128.14 o 16 0 0 1435.66 1517.88 240.34 o 18 0 0 577.16 285.69 364.51 o 20 0 0 160.92 270.96 182.96 o 22 0 0 5.80 212.66 204.46 o 24 0 0 51.11 135.80 357.70 o 1 1 0 100.78 133.42 46.97 o 3 1 0 2471.62 2271.70 78.17 o 5 1 0 36671.74 35787.43 833.19 o 7 1 0 1486.19 1430.52 64.90 o 9 1 0 2124.77 2156.81 112.58 o 11 1 0 2832.46 2654.72 103.99 o 13 1 0 441.73 405.95 102.95 o 15 1 0 195.63 148.04 92.69 o 17 1 0 12.51 23.48 79.52 o 19 1 0 47.35 79.35 160.68 o 21 1 0 31.22 -209.51 139.67 o 23 1 0 34.02 187.44 265.42 o 0 2 0 99.32 75.37 42.03 o 2 2 0 1288.20 1132.67 63.75 o 4 2 0 611.37 595.34 44.93 o 6 2 0 473.33 610.20 65.33 o 8 2 0 597.25 600.93 61.88 o 10 2 0 135.79 151.13 93.58 o 12 2 0 23.27 40.43 77.98 o 14 2 0 708.61 503.21 131.91 o 16 2 0 883.77 597.10 170.59 o 18 2 0 124.48 38.37 88.69 o 20 2 0 61.05 97.84 104.15 o 22 2 0 463.60 -41.39 246.30 o 1 3 0 729.25 822.16 66.62 o 3 3 0 20.49 -30.54 46.70 o 5 3 0 5040.38 5210.86 229.88 o 7 3 0 828.08 908.76 59.08 o 9 3 0 50.80 132.00 75.97 o 11 3 0 1653.91 1591.80 105.96 o 13 3 0 66.85 46.20 68.70 o 15 3 0 0.53 43.20 78.89 o 17 3 0 29.30 126.62 95.99 o 19 3 0 56.97 74.74 142.44 o 21 3 0 44.76 132.21 235.73 o 0 4 0 269.09 233.22 115.33 o 2 4 0 264.83 231.30 48.88 o 4 4 0 1512.67 1544.68 120.85 o 6 4 0 68.96 85.46 82.74 o 8 4 0 61.37 179.36 112.46 o 10 4 0 11.50 78.31 60.89 o 12 4 0 320.48 236.50 279.43 o 14 4 0 76.76 144.53 220.56 o 16 4 0 50.17 197.83 118.71 o 18 4 0 52.23 -15.74 200.37 o 1 5 0 685.65 578.52 379.66 o 3 5 0 22.18 173.17 160.17 o 5 5 0 85.22 258.65 85.62 o 7 5 0 143.74 144.09 121.92 o 9 5 0 0.00 -41.34 119.95 o 11 5 0 0.35 -100.18 107.61 o 13 5 0 128.16 244.97 143.50 o 0 6 0 135.09 -27.16 72.26 o 2 6 0 13.60 -16.72 61.32 o 4 6 0 0.28 83.53 95.83 o 6 6 0 0.23 -19.47 90.70 o 8 6 0 42.08 63.54 98.39 o -25 1 1 6.69 -22.04 346.92 o -23 1 1 1.07 -90.25 216.51 o -21 1 1 191.24 1198.10 344.78 o -19 1 1 885.14 792.44 137.98 o -17 1 1 219.84 252.36 69.69 o -15 1 1 98.73 183.84 73.41 o -13 1 1 45.95 115.08 61.48 o -11 1 1 1409.97 1482.94 79.17 o -9 1 1 971.57 1072.43 67.82 o -7 1 1 10552.96 9935.63 252.91 o -5 1 1 37583.82 38167.59 845.89 o -3 1 1 15279.53 14707.42 324.55 o -1 1 1 4838.03 4540.12 120.52 o 1 1 1 701.55 601.12 31.02 o 3 1 1 1691.02 1680.96 61.33 o 5 1 1 4309.21 4031.97 119.09 o 7 1 1 35.05 -32.28 60.53 o 9 1 1 7801.40 7997.65 278.73 o 11 1 1 206.75 182.65 74.80 o 13 1 1 404.97 395.18 64.42 o 15 1 1 172.60 202.64 57.06 o 17 1 1 47.49 -24.91 134.84 o 19 1 1 66.51 68.80 146.57 o 21 1 1 26.56 -143.68 210.36 o 23 1 1 7.90 57.22 207.03 o -24 2 1 31.98 204.98 140.41 o -22 2 1 22.34 113.95 129.92 o -20 2 1 11.17 216.23 149.86 o -18 2 1 311.84 511.83 266.63 o -16 2 1 748.68 864.17 192.72 o -14 2 1 112.84 200.57 67.59 o -12 2 1 7307.21 7990.07 278.91 o -10 2 1 5126.94 5005.24 175.69 o -8 2 1 5319.79 4976.35 168.66 o -6 2 1 572.89 649.93 110.08 o -4 2 1 2499.17 2458.19 70.28 o -2 2 1 205.63 247.76 47.89 o 0 2 1 1699.94 1694.02 65.26 o 2 2 1 3858.78 3271.02 94.46 o 4 2 1 6450.33 6252.81 177.51 o 6 2 1 3559.99 3354.34 105.76 o 8 2 1 2644.63 2288.69 146.53 o 10 2 1 47.14 96.42 59.02 o 12 2 1 678.05 720.64 94.52 o 14 2 1 42.52 16.66 77.41 o 16 2 1 15.24 170.04 83.67 o 18 2 1 11.87 75.88 116.72 o 20 2 1 13.47 -215.06 155.57 o 22 2 1 60.61 45.61 259.82 o -23 3 1 0.17 -136.31 158.34 o -21 3 1 4.13 -34.17 128.49 o -19 3 1 85.49 213.09 126.21 o -17 3 1 95.68 115.22 89.91 o -15 3 1 289.96 143.34 119.49 o -13 3 1 2302.88 2534.76 143.93 o -11 3 1 1272.78 1284.89 86.14 o -9 3 1 7.09 -68.22 64.97 o -7 3 1 186.32 164.80 30.92 o -5 3 1 127.13 131.74 55.95 o -3 3 1 1446.26 1491.90 79.44 o -1 3 1 3780.39 3797.45 146.88 o 1 3 1 249.11 249.29 45.96 o 3 3 1 618.29 391.97 74.69 o 5 3 1 65.85 189.14 47.66 o 7 3 1 6.36 0.09 64.66 o 9 3 1 1.04 -80.78 53.85 o 11 3 1 1606.23 1491.77 110.08 o 13 3 1 64.14 19.33 71.27 o 15 3 1 94.57 62.15 86.86 o 17 3 1 442.40 315.50 239.89 o 19 3 1 5.18 -254.04 169.36 o 21 3 1 73.57 -87.63 247.52 o -20 4 1 20.44 119.91 138.36 o -18 4 1 2.65 15.06 109.24 o -16 4 1 1.33 484.38 231.70 o -14 4 1 399.35 186.64 114.22 o -12 4 1 18.85 53.37 55.85 o -10 4 1 16.95 197.54 101.81 o -8 4 1 66.43 75.57 117.84 o -6 4 1 133.61 151.79 77.50 o -4 4 1 396.75 498.87 103.96 o -2 4 1 87.16 108.46 80.85 o 0 4 1 3.13 119.17 183.45 o 2 4 1 17.23 177.91 55.99 o 4 4 1 216.44 339.78 148.91 o 6 4 1 316.90 600.17 101.60 o 8 4 1 1023.91 1164.65 268.47 o 10 4 1 455.42 481.24 64.29 o 12 4 1 360.86 202.16 93.09 o 14 4 1 528.51 844.19 272.59 o 16 4 1 5.18 275.92 181.10 o 18 4 1 56.35 -45.61 161.42 o -13 5 1 59.89 57.58 200.88 o -11 5 1 22.68 -150.15 191.25 o -9 5 1 242.15 1161.39 362.36 o -7 5 1 74.64 150.05 106.14 o -5 5 1 204.71 269.74 92.31 o -3 5 1 36.98 5.56 231.63 o -1 5 1 0.13 342.32 201.17 o 1 5 1 2.42 168.86 286.71 o 3 5 1 97.96 167.07 79.16 o 5 5 1 161.02 52.78 93.16 o 7 5 1 40.78 87.33 110.89 o 9 5 1 143.83 172.09 130.22 o 11 5 1 11.92 -5.67 101.21 o -10 6 1 81.99 -65.60 74.82 o -8 6 1 193.41 -2.56 75.34 o -6 6 1 0.66 -105.05 75.33 o -4 6 1 54.00 72.26 106.08 o -2 6 1 84.06 -21.08 79.42 o 0 6 1 31.59 8.08 68.06 o 4 6 1 6.68 -83.44 66.43 o 6 6 1 1.98 28.18 137.85 o 8 6 1 19.43 106.08 110.69 o -26 0 2 120.19 518.12 256.75 o -24 0 2 490.21 851.95 397.78 o -22 0 2 12.55 70.05 108.74 o -20 0 2 1865.76 1497.09 312.62 o -18 0 2 19.31 263.39 153.11 o -16 0 2 11.97 26.15 124.89 o -14 0 2 3939.40 4192.68 241.84 o -12 0 2 1005.87 918.38 125.19 o -10 0 2 25456.90 25774.22 1004.23 o -8 0 2 7861.14 7458.24 326.45 o -6 0 2 520.37 460.70 124.45 o 2 0 2 1639.91 1658.56 92.52 o 4 0 2 9925.70 9981.19 585.16 o 6 0 2 1333.69 1095.35 107.72 o 8 0 2 929.61 886.44 90.89 o 10 0 2 3699.09 4002.44 266.85 o 12 0 2 822.47 1077.44 171.94 o 14 0 2 54.83 63.47 96.96 o 16 0 2 270.92 499.52 174.50 o 18 0 2 19.54 233.92 200.55 o 20 0 2 112.15 299.80 333.62 o 22 0 2 73.45 222.41 351.04 o -25 1 2 158.05 -164.42 198.25 o -23 1 2 26.51 -166.69 248.09 o -21 1 2 40.03 -40.17 124.12 o -19 1 2 30.90 111.68 84.36 o -17 1 2 170.17 211.31 95.35 o -15 1 2 2087.28 2262.60 174.64 o -13 1 2 1895.40 2017.28 138.34 o -11 1 2 4958.94 5087.06 265.40 o -9 1 2 588.34 627.50 64.74 o -7 1 2 259.70 368.25 68.01 o -5 1 2 18848.55 17735.48 486.85 o -3 1 2 35629.43 34199.05 821.61 o -1 1 2 1239.04 1120.59 44.83 o 1 1 2 10443.58 9876.38 252.47 o 3 1 2 397.60 337.91 45.59 o 5 1 2 333.46 262.84 42.74 o 7 1 2 719.97 735.53 57.28 o 9 1 2 1276.63 1271.34 85.61 o 11 1 2 0.47 43.73 45.90 o 13 1 2 63.26 28.57 88.76 o 15 1 2 78.52 51.63 83.94 o 17 1 2 691.92 513.11 141.76 o 19 1 2 41.03 208.82 261.93 o 21 1 2 15.17 268.48 307.98 o -24 2 2 49.02 -71.63 164.12 o -22 2 2 0.14 -15.40 160.50 o -20 2 2 13.92 390.54 162.60 o -18 2 2 28.98 84.03 109.77 o -16 2 2 1066.41 968.51 117.32 o -14 2 2 53.17 56.41 67.35 o -12 2 2 30.66 151.05 59.82 o -10 2 2 4439.01 4315.96 136.13 o -8 2 2 0.29 66.35 46.67 o -6 2 2 3512.76 3472.79 125.74 o -4 2 2 343.67 324.00 30.95 o -2 2 2 125.33 345.95 73.61 o 0 2 2 109.90 143.06 82.40 o 2 2 2 4763.95 4526.56 164.85 o 4 2 2 3279.14 3226.30 101.35 o 6 2 2 3706.85 3741.42 127.46 o 8 2 2 2654.22 2800.81 134.93 o 10 2 2 34.39 21.05 54.08 o 12 2 2 654.58 630.22 78.49 o 14 2 2 6.17 45.91 70.75 o 16 2 2 22.13 56.73 117.56 o 18 2 2 8.19 119.69 146.04 o 20 2 2 12.69 -184.71 246.44 o 22 2 2 2.60 127.09 279.79 o -23 3 2 0.54 -89.16 136.31 o -21 3 2 146.32 205.48 135.39 o -19 3 2 278.14 371.97 119.33 o -17 3 2 13.34 264.15 134.38 o -15 3 2 1405.78 1433.35 158.47 o -13 3 2 33.30 11.40 63.61 o -11 3 2 1706.46 1860.52 113.23 o -9 3 2 692.53 942.98 82.70 o -7 3 2 9.14 -87.78 77.80 o -5 3 2 3505.94 3568.25 270.39 o -3 3 2 427.39 408.07 71.29 o -1 3 2 301.38 264.14 42.41 o 1 3 2 2540.95 2468.13 123.39 o 3 3 2 1282.88 1199.67 71.18 o 5 3 2 333.25 396.58 70.00 o 7 3 2 1531.72 1414.26 80.79 o 9 3 2 457.46 497.48 76.07 o 11 3 2 111.45 202.78 69.32 o 13 3 2 0.57 52.95 81.78 o 15 3 2 2.05 46.35 87.35 o 17 3 2 1.36 -79.68 140.01 o 19 3 2 3.84 -192.17 289.02 o -20 4 2 183.09 162.18 164.82 o -18 4 2 116.34 166.14 113.89 o -16 4 2 18.19 42.77 93.31 o -14 4 2 312.99 254.94 192.65 o -12 4 2 55.36 155.80 91.42 o -10 4 2 216.81 -20.73 136.62 o -8 4 2 220.50 406.79 123.87 o -6 4 2 127.55 53.73 72.68 o -4 4 2 177.70 81.59 60.76 o -2 4 2 5.15 -52.11 109.47 o 0 4 2 0.10 22.91 54.81 o 2 4 2 34.58 85.52 69.51 o 4 4 2 118.07 86.57 80.54 o 6 4 2 344.99 337.27 111.94 o 8 4 2 129.45 112.37 54.37 o 10 4 2 0.50 333.45 267.26 o 12 4 2 0.32 123.88 92.38 o 14 4 2 273.35 413.73 142.43 o 16 4 2 106.85 -32.45 151.91 o -17 5 2 5.00 -95.83 484.77 o -15 5 2 33.31 403.81 342.32 o -13 5 2 87.91 259.57 185.26 o -11 5 2 259.55 291.69 194.43 o -9 5 2 0.49 222.41 147.41 o -7 5 2 72.88 -46.49 90.83 o -5 5 2 1231.81 1413.01 194.63 o -3 5 2 101.10 -45.57 124.66 o -1 5 2 463.42 487.98 180.51 o 1 5 2 297.02 385.96 202.46 o 3 5 2 229.50 236.36 88.85 o 5 5 2 1.72 57.82 182.62 o 7 5 2 154.81 92.05 99.42 o 9 5 2 22.80 743.05 288.00 o 11 5 2 17.74 80.97 111.71 o -10 6 2 5.94 50.22 160.91 o -8 6 2 5.43 76.35 91.73 o -6 6 2 25.94 41.00 125.55 o -4 6 2 21.55 -1.02 89.17 o -2 6 2 15.38 -15.37 84.55 o 0 6 2 214.05 -53.30 83.54 o 2 6 2 5.04 110.90 87.87 o 4 6 2 8.56 87.05 85.82 o 6 6 2 7.81 17.94 77.89 o -25 1 3 1.55 -214.51 305.62 o -23 1 3 34.36 265.73 143.95 o -21 1 3 23.22 123.79 110.72 o -19 1 3 79.28 84.27 93.36 o -17 1 3 36.76 42.62 98.84 o -15 1 3 871.63 832.71 102.44 o -13 1 3 172.61 27.88 69.22 o -11 1 3 830.85 859.24 71.76 o -9 1 3 4075.15 3935.43 170.26 o -7 1 3 4473.55 4702.42 136.22 o -5 1 3 8109.56 8092.67 211.00 o -3 1 3 622.92 522.32 46.79 o -1 1 3 18062.16 16904.76 494.99 o 1 1 3 1195.11 1182.13 57.12 o 3 1 3 8919.51 8870.70 297.56 o 5 1 3 2831.96 2726.51 117.82 o 7 1 3 17.31 -57.41 75.32 o 9 1 3 7.88 -17.09 77.74 o 11 1 3 3504.24 3703.62 294.87 o 13 1 3 6.21 -18.12 93.57 o 15 1 3 76.79 168.65 110.64 o 17 1 3 213.57 796.86 527.64 o 19 1 3 38.28 130.45 177.02 o 21 1 3 285.29 235.73 207.80 o -24 2 3 24.32 192.33 204.83 o -22 2 3 340.53 384.39 219.95 o -20 2 3 0.99 81.48 136.24 o -18 2 3 179.49 459.75 91.33 o -16 2 3 1868.87 2161.35 173.12 o -14 2 3 449.23 428.30 86.87 o -12 2 3 14.11 -28.89 58.32 o -10 2 3 354.07 320.41 58.31 o -8 2 3 89.28 124.12 61.71 o -6 2 3 465.63 579.53 54.11 o -4 2 3 208.98 175.67 39.26 o -2 2 3 3517.99 3636.22 126.82 o 0 2 3 584.25 551.50 39.77 o 2 2 3 1388.69 1319.56 64.07 o 4 2 3 13.42 161.71 45.72 o 6 2 3 328.11 448.05 60.34 o 8 2 3 165.65 70.80 59.09 o 10 2 3 9.85 2.19 67.94 o 12 2 3 267.49 284.97 113.12 o 14 2 3 1.12 299.19 185.54 o 16 2 3 1166.49 840.53 152.92 o 18 2 3 152.15 233.06 236.32 o 20 2 3 140.93 178.86 237.79 o -23 3 3 490.39 92.71 213.23 o -21 3 3 110.36 307.16 168.43 o -19 3 3 27.62 10.76 186.13 o -17 3 3 1956.24 1763.17 178.10 o -15 3 3 202.24 249.36 84.52 o -13 3 3 3.99 -60.74 72.51 o -11 3 3 10.01 -95.08 92.42 o -9 3 3 51.49 73.94 48.02 o -7 3 3 815.80 823.77 44.87 o -5 3 3 391.99 347.77 91.85 o -3 3 3 2000.18 2103.79 93.17 o -1 3 3 1720.33 1843.66 81.49 o 1 3 3 316.88 304.95 35.26 o 3 3 3 343.66 413.11 67.54 o 5 3 3 679.15 670.14 53.02 o 7 3 3 100.42 146.13 75.98 o 9 3 3 810.27 734.65 95.26 o 11 3 3 8.41 114.56 66.90 o 13 3 3 471.88 535.19 106.99 o 15 3 3 123.73 243.32 168.61 o 17 3 3 100.61 -46.51 184.79 o 19 3 3 0.13 314.13 239.82 o -20 4 3 106.54 204.15 130.82 o -18 4 3 2.76 86.56 88.51 o -16 4 3 655.27 727.87 188.00 o -14 4 3 10.62 3855.12 958.27 o -12 4 3 1179.50 1089.78 74.23 o -10 4 3 151.24 193.45 126.37 o -8 4 3 71.02 126.99 104.29 o -6 4 3 1440.97 1571.69 140.38 o -4 4 3 165.20 94.19 101.14 o -2 4 3 863.34 842.01 43.83 o 0 4 3 1062.02 881.09 101.64 o 2 4 3 117.46 70.34 87.78 o 4 4 3 663.51 570.42 90.06 o 6 4 3 1395.20 1714.80 99.95 o 8 4 3 84.54 72.12 70.89 o 10 4 3 307.08 131.33 70.54 o 12 4 3 496.05 1220.45 382.15 o 14 4 3 9.40 44.89 194.25 o 16 4 3 9.17 -119.41 126.25 o -17 5 3 213.53 624.24 360.29 o -15 5 3 21.89 -560.36 373.57 o -13 5 3 180.06 3193.91 2038.22 o -11 5 3 2.41 249.40 194.51 o -9 5 3 19.71 10.16 111.64 o -7 5 3 266.68 258.64 114.50 o -5 5 3 91.38 184.21 126.89 o -3 5 3 0.00 -221.37 147.58 o -1 5 3 166.97 141.35 134.02 o 1 5 3 102.97 198.76 75.50 o 3 5 3 88.80 16.29 93.62 o 5 5 3 18.09 81.74 119.75 o 7 5 3 34.84 -91.30 91.96 o 9 5 3 31.48 18.79 90.96 o -8 6 3 43.58 -52.78 92.24 o -6 6 3 215.28 38.44 67.65 o -4 6 3 57.17 -13.32 122.48 o -2 6 3 15.64 -8.71 83.53 o 0 6 3 21.19 65.59 109.15 o 2 6 3 59.62 -97.88 83.02 o 4 6 3 1.59 -36.90 57.39 o -26 0 4 97.21 -34.34 506.84 o -24 0 4 242.67 312.19 224.64 o -22 0 4 93.91 -1.36 227.06 o -20 0 4 225.18 533.13 190.50 o -18 0 4 16.16 137.48 169.25 o -16 0 4 1313.22 1412.34 177.83 o -14 0 4 251.67 298.42 117.36 o -12 0 4 4.35 -2.98 147.84 o -10 0 4 14192.97 13846.00 359.67 o -8 0 4 17108.53 17921.71 597.53 o -6 0 4 21315.82 22868.30 1139.80 o -4 0 4 32015.08 33593.43 1566.02 o -2 0 4 13105.22 13136.60 818.53 o 0 0 4 282.76 153.97 59.51 o 2 0 4 2786.56 2416.69 179.93 o 4 0 4 6593.74 6890.68 426.67 o 6 0 4 3011.23 2923.44 195.25 o 8 0 4 4612.72 4709.14 284.70 o 10 0 4 1029.47 1269.41 162.36 o 12 0 4 3503.64 3052.64 284.07 o 14 0 4 0.05 124.02 262.88 o 16 0 4 51.97 97.37 241.88 o 18 0 4 3.30 241.87 306.95 o 20 0 4 1616.71 3131.16 582.22 o -25 1 4 104.46 347.22 271.96 o -23 1 4 54.86 264.50 160.16 o -21 1 4 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