# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 090515g in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 289.53 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.8403 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' _cell_length_a 23.5858 _cell_length_b 4.8268 _cell_length_c 17.8854 _cell_angle_alpha 90.000 _cell_angle_beta 120.809 _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 5 3 -17 73.81 38.02 43.82 o 3 3 -16 214.78 243.67 61.64 o 5 3 -16 197.12 190.46 58.22 o 7 3 -16 532.34 475.93 70.07 o 9 3 -16 167.71 273.96 59.45 o -1 3 -15 37.16 9.13 41.53 o 1 3 -15 33.60 27.22 40.22 o 3 3 -15 36.94 5.62 39.43 o 5 3 -15 37.35 14.49 41.80 o 7 3 -15 9.99 -35.65 34.95 o 9 3 -15 49.63 70.77 39.87 o 11 3 -15 34.69 22.57 32.31 o 8 4 -15 140.82 134.00 56.72 o 10 4 -15 1.11 -19.93 36.62 o 12 4 -15 50.52 -8.61 38.02 o -4 2 -14 1061.84 938.06 86.84 o -2 2 -14 530.09 549.77 67.35 o 0 2 -14 113.85 97.29 41.45 o 2 2 -14 217.41 126.09 43.47 o 4 2 -14 271.41 160.52 41.97 o 6 2 -14 457.55 404.36 57.16 o -3 3 -14 426.29 503.59 82.01 o -1 3 -14 249.09 292.67 67.00 o 1 3 -14 180.78 168.15 52.86 o 3 3 -14 535.42 588.67 70.69 o 5 3 -14 327.90 394.61 67.17 o 7 3 -14 569.51 534.76 66.73 o 9 3 -14 682.01 526.94 62.52 o 11 3 -14 488.72 510.96 61.29 o 13 3 -14 273.17 301.80 51.72 o 4 4 -14 301.09 341.84 69.19 o 6 4 -14 8.09 -44.87 39.16 o 8 4 -14 205.81 220.23 61.47 o 10 4 -14 198.42 366.08 64.28 o 12 4 -14 43.83 70.07 45.75 o -8 2 -13 130.02 33.98 39.51 o -6 2 -13 84.94 69.02 45.13 o -4 2 -13 124.93 92.29 41.97 o -2 2 -13 20.57 11.85 33.10 o 0 2 -13 33.83 39.08 33.37 o 2 2 -13 594.14 543.71 61.91 o 4 2 -13 171.62 200.47 44.96 o 6 2 -13 94.48 77.10 37.06 o 8 2 -13 124.18 161.57 42.32 o -5 3 -13 31.43 3.51 39.25 o -3 3 -13 70.87 24.41 41.45 o -1 3 -13 8.02 -32.31 32.93 o 1 3 -13 14.88 14.40 36.18 o 3 3 -13 121.46 157.53 49.17 o 5 3 -13 14.38 40.83 38.20 o 7 3 -13 99.34 59.97 40.04 o 9 3 -13 359.97 343.07 55.41 o 11 3 -13 270.87 304.00 54.35 o 13 3 -13 69.21 101.07 37.32 o 0 4 -13 314.13 390.49 75.16 o 2 4 -13 9.44 -9.57 38.46 o 4 4 -13 137.22 81.93 46.98 o 6 4 -13 32.50 3.07 40.74 o 8 4 -13 19.00 -36.53 36.79 o 10 4 -13 64.79 74.29 45.57 o 12 4 -13 5.91 -17.21 37.23 o -8 2 -12 271.48 189.49 56.02 o -6 2 -12 745.17 724.95 76.04 o -4 2 -12 566.95 528.26 67.44 o -2 2 -12 730.66 560.75 65.51 o 0 2 -12 1437.29 1797.19 110.99 o 2 2 -12 12.18 68.58 41.53 o 4 2 -12 1375.42 1292.55 88.51 o 6 2 -12 1927.49 2156.06 115.91 o 8 2 -12 1197.19 1167.16 77.71 o 10 2 -12 3460.86 3260.26 151.12 o -7 3 -12 206.72 145.24 56.99 o -5 3 -12 250.90 248.68 59.45 o -3 3 -12 299.30 339.65 67.09 o -1 3 -12 891.19 933.59 86.32 o 1 3 -12 1091.03 1070.74 89.74 o 3 3 -12 773.60 924.19 82.80 o 5 3 -12 893.73 692.55 70.86 o 7 3 -12 353.13 332.53 55.14 o 9 3 -12 991.62 792.04 69.90 o 11 3 -12 674.85 888.54 71.92 o 13 3 -12 134.26 168.59 41.62 o -2 4 -12 723.28 599.47 88.95 o 0 4 -12 560.05 537.13 81.22 o 2 4 -12 119.35 141.99 54.97 o 4 4 -12 482.40 552.85 80.52 o 6 4 -12 444.98 376.26 64.89 o 8 4 -12 93.34 180.97 51.54 o 10 4 -12 308.80 309.44 56.81 o -10 2 -11 23.89 60.85 45.49 o -8 2 -11 58.72 -5.71 32.23 o -6 2 -11 8.45 -24.41 32.49 o -4 2 -11 140.26 143.04 43.82 o -2 2 -11 113.91 86.14 36.79 o 0 2 -11 1162.75 1232.84 87.55 o 2 2 -11 26.36 67.44 33.19 o 4 2 -11 619.79 618.70 59.97 o 6 2 -11 107.39 133.38 38.90 o 8 2 -11 24.14 16.77 24.94 o 10 2 -11 45.14 46.54 26.17 o -7 3 -11 61.80 25.64 38.11 o -5 3 -11 14.00 10.62 35.56 o -3 3 -11 65.14 33.81 39.25 o -1 3 -11 127.96 133.73 45.57 o 1 3 -11 1063.55 1060.29 85.61 o 3 3 -11 728.85 712.13 69.72 o 5 3 -11 224.39 227.07 49.61 o 7 3 -11 286.46 242.97 46.89 o 9 3 -11 65.55 63.49 36.53 o 11 3 -11 314.39 331.48 51.37 o 13 3 -11 28.92 64.19 32.93 o -4 4 -11 165.05 109.32 50.84 o -2 4 -11 131.50 137.51 53.04 o 0 4 -11 52.45 1.93 36.44 o 2 4 -11 35.02 8.43 37.32 o 4 4 -11 41.34 -20.55 34.33 o 6 4 -11 50.41 40.74 40.48 o 8 4 -11 7.45 -36.97 28.19 o 10 4 -11 13.15 -0.53 34.86 o -5 1 -10 3278.80 3117.05 149.71 o -3 1 -10 2074.68 2075.10 111.17 o -1 1 -10 1077.45 905.58 67.79 o 1 1 -10 4448.34 4270.60 177.46 o 3 1 -10 2865.74 3010.27 132.59 o -12 2 -10 230.84 169.82 53.39 o -10 2 -10 610.30 627.31 74.02 o -8 2 -10 58.08 137.68 47.42 o -6 2 -10 464.88 411.12 60.94 o -4 2 -10 2420.01 2503.70 135.23 o -2 2 -10 479.36 532.04 67.00 o 0 2 -10 1193.50 1097.96 80.43 o 2 2 -10 5140.92 4635.00 201.70 o 4 2 -10 607.65 819.35 63.22 o 6 2 -10 4121.67 3643.55 160.60 o 8 2 -10 3470.99 3700.63 155.77 o 10 2 -10 2879.33 2816.21 130.22 o 12 2 -10 5082.03 5409.74 208.81 o -9 3 -10 266.91 241.04 58.66 o -7 3 -10 335.37 305.75 61.29 o -5 3 -10 1320.71 1229.77 100.37 o -3 3 -10 973.62 890.03 81.57 o -1 3 -10 1585.25 1203.34 93.60 o 1 3 -10 3535.16 3479.79 170.53 o 3 3 -10 68.10 14.05 31.08 o 5 3 -10 589.25 449.67 60.76 o 7 3 -10 1111.35 992.24 75.34 o 9 3 -10 1177.95 1395.81 89.04 o 11 3 -10 993.33 759.37 64.63 o -6 4 -10 55.86 27.31 39.51 o -4 4 -10 292.36 335.69 68.75 o -2 4 -10 265.29 343.60 65.07 o 0 4 -10 187.17 184.22 56.64 o 2 4 -10 771.35 892.05 82.10 o 4 4 -10 260.18 358.26 63.22 o 6 4 -10 725.53 607.99 67.17 o 8 4 -10 533.73 669.63 69.46 o 10 4 -10 84.85 33.72 34.95 o 5 5 -10 333.81 337.80 67.53 o 7 5 -10 389.31 456.61 74.02 o 9 5 -10 85.40 114.06 48.03 o -15 1 -9 33.01 51.90 30.47 o -13 1 -9 200.36 202.05 40.22 o -11 1 -9 5.13 7.55 21.60 o -9 1 -9 66.22 54.43 20.24 o -7 1 -9 78.05 85.35 34.33 o -5 1 -9 8.76 -5.01 25.38 o -3 1 -9 298.21 268.17 42.32 o -1 1 -9 278.66 244.20 38.90 o 1 1 -9 981.97 816.36 60.85 o 3 1 -9 63.72 32.31 22.30 o 5 1 -9 1.42 3.78 18.44 o -12 2 -9 0.60 -12.29 36.97 o -10 2 -9 110.43 70.60 40.48 o -8 2 -9 154.51 110.29 43.90 o -6 2 -9 90.19 61.82 34.42 o -4 2 -9 277.29 230.67 48.73 o -2 2 -9 278.37 352.29 52.86 o 0 2 -9 269.69 305.84 46.89 o 2 2 -9 387.64 422.27 47.42 o 4 2 -9 76.40 31.17 23.80 o 6 2 -9 578.61 541.78 49.35 o 8 2 -9 1991.42 1956.56 99.31 o 10 2 -9 126.23 185.72 34.25 o 12 2 -9 822.98 739.26 51.98 o -11 3 -9 47.62 34.25 44.69 o -9 3 -9 11.93 -34.95 29.86 o -7 3 -9 63.65 17.03 36.53 o -5 3 -9 254.47 176.85 50.67 o -3 3 -9 491.87 469.60 64.10 o -1 3 -9 1537.90 1754.34 107.48 o 1 3 -9 1205.63 1231.26 88.42 o 3 3 -9 918.27 979.07 75.34 o 5 3 -9 282.32 258.25 47.50 o 7 3 -9 114.57 137.25 34.86 o 9 3 -9 305.06 292.23 47.07 o 11 3 -9 253.71 213.38 42.15 o -6 4 -9 39.72 34.33 41.71 o -4 4 -9 15.30 25.64 40.66 o -2 4 -9 5.63 -5.18 35.83 o 0 4 -9 47.04 -37.14 27.84 o 2 4 -9 51.43 64.36 41.09 o 4 4 -9 15.14 -6.94 32.93 o 6 4 -9 220.21 173.25 48.56 o 8 4 -9 40.56 54.79 36.62 o 10 4 -9 100.53 151.73 42.85 o 1 5 -9 62.58 31.61 44.08 o 3 5 -9 162.05 99.84 48.73 o 5 5 -9 70.02 58.74 48.82 o 7 5 -9 9.96 -12.56 37.67 o -15 1 -8 1410.12 1436.82 85.35 o -13 1 -8 1261.78 1278.41 75.60 o -11 1 -8 343.93 376.20 32.97 o -9 1 -8 590.75 509.45 33.83 o -7 1 -8 1084.88 1163.65 47.04 o -5 1 -8 645.09 700.37 33.46 o -3 1 -8 5771.33 5498.52 218.82 o -1 1 -8 4792.62 5048.58 196.25 o 1 1 -8 5164.64 4873.67 194.50 o 3 1 -8 8080.24 6867.99 261.76 o 5 1 -8 3283.34 4351.99 159.90 o -12 2 -8 559.51 623.36 70.86 o -10 2 -8 310.91 240.07 53.21 o -8 2 -8 509.16 563.30 63.49 o -6 2 -8 856.04 1159.08 83.33 o -4 2 -8 1745.65 1480.37 94.22 o -2 2 -8 3889.80 4149.24 179.48 o 0 2 -8 3801.98 3802.22 166.22 o 2 2 -8 11196.31 11481.74 404.27 o 4 2 -8 3249.69 3420.34 144.62 o 6 2 -8 528.26 783.34 54.35 o 8 2 -8 4804.70 4054.94 169.12 o 10 2 -8 3870.49 4121.41 159.55 o 12 2 -8 911.54 832.34 53.12 o -13 3 -8 450.48 487.16 76.39 o -11 3 -8 149.87 161.31 53.65 o -9 3 -8 1342.05 1332.59 100.28 o -7 3 -8 717.64 821.89 77.54 o -5 3 -8 578.01 422.54 61.64 o -3 3 -8 2355.23 1801.58 113.36 o -1 3 -8 1717.95 2022.86 114.59 o 1 3 -8 65.23 222.24 42.32 o 3 3 -8 3555.70 3451.16 163.32 o 5 3 -8 1312.75 1767.33 96.33 o 7 3 -8 1254.84 1126.06 75.69 o 9 3 -8 2590.48 2450.05 118.37 o 11 3 -8 1633.72 1637.11 89.04 o -8 4 -8 420.15 366.69 68.40 o -6 4 -8 306.36 289.86 60.76 o -4 4 -8 404.64 378.46 64.98 o -2 4 -8 908.59 967.48 88.07 o 0 4 -8 232.47 234.19 52.86 o 2 4 -8 492.40 496.65 62.87 o 4 4 -8 481.60 505.43 68.14 o 6 4 -8 940.41 969.85 80.08 o 8 4 -8 876.30 802.31 71.56 o 10 4 -8 747.85 825.93 69.81 o -1 5 -8 312.74 351.32 68.93 o 1 5 -8 114.17 36.44 46.45 o 3 5 -8 614.34 612.12 75.87 o 5 5 -8 425.76 528.79 74.29 o 7 5 -8 128.89 162.27 51.54 o -17 1 -7 241.82 246.13 43.47 o -15 1 -7 293.98 313.74 45.75 o -13 1 -7 11.58 7.38 21.60 o -11 1 -7 43.11 44.78 18.51 o -9 1 -7 47.83 29.60 15.64 o -7 1 -7 36.98 41.07 13.96 o -5 1 -7 25.80 14.68 11.29 o -3 1 -7 719.06 707.79 30.21 o -1 1 -7 513.84 545.29 46.01 o 1 1 -7 929.72 1010.16 62.17 o 3 1 -7 330.46 356.68 34.77 o 5 1 -7 2264.37 2691.09 113.80 o 7 1 -7 963.89 1008.14 54.62 o -12 2 -7 23.84 3.07 31.61 o -10 2 -7 56.30 51.63 34.16 o -8 2 -7 128.67 146.64 39.51 o -6 2 -7 29.69 68.58 29.42 o -4 2 -7 9.02 14.58 11.27 o -2 2 -7 282.84 302.59 43.73 o 0 2 -7 6618.62 6756.73 259.56 o 2 2 -7 1023.31 1043.96 68.40 o 4 2 -7 1325.52 1199.12 70.16 o 6 2 -7 1532.91 1372.37 75.78 o 8 2 -7 8.28 23.09 18.62 o 10 2 -7 2040.66 2140.61 94.39 o 12 2 -7 30.58 56.29 21.07 o -13 3 -7 13.91 31.96 39.43 o -11 3 -7 23.46 -2.11 34.95 o -9 3 -7 93.69 66.56 37.14 o -7 3 -7 124.91 127.50 44.08 o -5 3 -7 812.67 747.78 69.90 o -3 3 -7 278.72 339.73 52.51 o -1 3 -7 98.59 99.75 32.05 o 1 3 -7 55.60 62.61 28.01 o 3 3 -7 326.03 320.94 46.63 o 5 3 -7 456.07 475.57 50.49 o 7 3 -7 180.66 139.44 33.72 o 9 3 -7 560.75 496.65 48.12 o 11 3 -7 201.53 138.83 33.19 o -10 4 -7 29.92 2.99 39.25 o -8 4 -7 81.03 55.67 41.71 o -6 4 -7 57.40 36.18 36.44 o -4 4 -7 162.37 198.36 53.74 o -2 4 -7 105.72 127.76 46.45 o 0 4 -7 5.13 -27.48 27.84 o 2 4 -7 261.00 347.02 56.29 o 4 4 -7 194.40 225.41 49.79 o 6 4 -7 261.42 342.89 55.32 o 8 4 -7 0.61 7.02 28.89 o -3 5 -7 127.80 168.51 58.39 o -1 5 -7 64.09 29.15 45.84 o 1 5 -7 117.45 49.44 42.94 o 3 5 -7 211.16 174.65 51.37 o 5 5 -7 59.67 37.58 40.57 o 7 5 -7 8.98 -46.76 31.17 o -18 0 -6 598.23 598.33 59.89 o -16 0 -6 389.89 668.14 57.87 o -14 0 -6 2966.97 2894.54 123.90 o -12 0 -6 4450.30 4624.99 165.96 o -10 0 -6 816.89 814.34 52.60 o -8 0 -6 1574.28 1063.10 59.89 o -6 0 -6 15926.08 15461.25 442.65 o -17 1 -6 489.58 489.80 50.23 o -15 1 -6 761.27 784.14 60.15 o -13 1 -6 1470.97 1341.46 75.78 o -11 1 -6 1745.12 1939.78 66.85 o -9 1 -6 328.24 332.35 26.80 o -7 1 -6 3308.56 3385.13 91.81 o -5 1 -6 4778.64 5114.78 122.96 o -3 1 -6 3009.56 3069.67 78.47 o -1 1 -6 8701.19 9222.15 319.98 o 1 1 -6 11951.28 12031.78 410.42 o 3 1 -6 2001.39 1985.54 86.40 o 5 1 -6 4175.15 3975.38 150.33 o 7 1 -6 5521.90 6278.09 211.97 o -14 2 -6 682.18 672.02 42.78 o -12 2 -6 1014.28 976.08 48.28 o -10 2 -6 491.03 590.08 35.55 o -8 2 -6 579.90 494.26 30.09 o -6 2 -6 2207.14 2341.25 69.26 o -4 2 -6 2567.03 2593.31 70.64 o -2 2 -6 10081.48 9562.22 215.42 o 0 2 -6 29285.81 31448.46 652.19 o 2 2 -6 5513.13 5335.37 208.90 o 4 2 -6 4575.05 3635.65 155.07 o 6 2 -6 3326.76 3690.44 141.81 o 8 2 -6 304.22 133.03 24.67 o 10 2 -6 3516.66 2882.68 120.39 o 12 2 -6 4903.66 5114.70 181.06 o -15 3 -6 254.15 331.48 63.22 o -13 3 -6 508.05 537.04 66.03 o -11 3 -6 1343.56 1297.91 96.50 o -9 3 -6 195.81 306.01 56.20 o -7 3 -6 788.99 731.45 68.40 o -5 3 -6 1805.57 1840.13 108.36 o -3 3 -6 707.69 590.43 60.32 o -1 3 -6 1672.72 1584.95 95.10 o 1 3 -6 3554.34 3666.82 160.60 o 3 3 -6 911.88 851.31 64.10 o 5 3 -6 3183.62 3000.52 137.51 o 7 3 -6 2319.26 2452.77 113.89 o 9 3 -6 715.30 711.08 52.69 o 11 3 -6 4525.65 4471.59 176.85 o -10 4 -6 297.76 295.04 63.05 o -8 4 -6 595.99 618.79 71.56 o -6 4 -6 1118.63 1176.03 94.13 o -4 4 -6 567.85 573.92 67.09 o -2 4 -6 229.16 233.75 48.30 o 0 4 -6 980.88 1081.37 82.63 o 2 4 -6 105.15 190.90 42.68 o 4 4 -6 1913.54 1717.55 105.11 o 6 4 -6 2102.65 2183.29 116.70 o 8 4 -6 436.64 535.28 55.76 o -5 5 -6 108.29 68.49 46.98 o -3 5 -6 100.34 40.04 43.47 o -1 5 -6 264.04 261.32 57.16 o 1 5 -6 226.74 313.04 59.36 o 3 5 -6 240.79 292.32 56.55 o 5 5 -6 451.73 479.26 68.93 o 7 5 -6 390.88 376.70 62.70 o -19 1 -5 117.12 106.00 25.47 o -17 1 -5 58.17 60.24 38.11 o -15 1 -5 98.29 111.22 23.13 o -13 1 -5 59.71 48.31 15.18 o -11 1 -5 49.35 60.10 17.81 o -9 1 -5 86.22 93.41 17.40 o -7 1 -5 749.85 736.08 33.31 o -5 1 -5 4499.14 5012.44 120.87 o -3 1 -5 931.08 996.56 34.11 o -1 1 -5 1327.84 1229.19 35.95 o 1 1 -5 11000.18 12281.68 413.05 o 3 1 -5 4769.91 5102.06 186.77 o 5 1 -5 681.28 622.13 37.85 o 7 1 -5 2733.28 2837.38 107.65 o -18 2 -5 74.94 25.82 29.68 o -16 2 -5 27.65 39.25 26.43 o -14 2 -5 7.99 -0.86 17.20 o -12 2 -5 38.82 20.24 16.03 o -10 2 -5 171.37 189.09 63.75 o -8 2 -5 430.16 468.27 37.01 o -6 2 -5 140.45 132.99 17.27 o -4 2 -5 1195.29 1154.21 40.37 o -2 2 -5 3568.50 3952.36 94.03 o 0 2 -5 254.86 425.87 39.78 o 2 2 -5 896.68 844.37 54.53 o 4 2 -5 61.50 36.88 16.86 o 6 2 -5 1510.18 1806.94 82.89 o 8 2 -5 887.97 962.39 52.60 o 10 2 -5 126.54 126.18 20.81 o 12 2 -5 68.43 115.91 20.46 o -15 3 -5 27.17 8.52 33.28 o -13 3 -5 169.56 129.08 47.77 o -11 3 -5 281.39 360.81 59.27 o -9 3 -5 324.20 293.90 52.60 o -7 3 -5 377.30 428.16 56.64 o -5 3 -5 232.78 200.03 39.69 o -3 3 -5 156.57 181.59 36.70 o -1 3 -5 62.09 24.76 22.74 o 1 3 -5 9.29 -12.82 15.02 o 3 3 -5 24.82 28.89 20.72 o 5 3 -5 630.29 546.70 47.24 o 7 3 -5 173.71 183.52 33.98 o 9 3 -5 134.81 111.25 26.78 o -12 4 -5 103.11 73.94 42.94 o -10 4 -5 26.63 68.14 39.34 o -8 4 -5 99.33 73.23 37.93 o -6 4 -5 74.97 93.34 38.20 o -4 4 -5 61.78 20.90 29.06 o -2 4 -5 21.72 47.86 31.35 o 0 4 -5 1046.52 1114.30 82.80 o 2 4 -5 756.69 851.48 72.35 o 4 4 -5 911.59 982.76 76.39 o 6 4 -5 250.84 288.63 47.59 o 8 4 -5 232.34 192.48 40.92 o -7 5 -5 69.81 -9.31 33.10 o -5 5 -5 53.98 9.04 36.35 o -3 5 -5 12.67 -12.47 30.91 o -1 5 -5 119.08 109.67 43.73 o 1 5 -5 39.54 52.77 41.01 o 3 5 -5 0.96 -5.44 32.31 o 5 5 -5 105.57 62.96 39.25 o 7 5 -5 41.49 -12.82 30.03 o -20 0 -4 486.66 600.70 65.68 o -18 0 -4 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