# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2105723 _shelx_title ' am8_twin1_hklf4 in Pc now in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 226.39 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.6914 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 7.1962 _cell_length_b 10.0563 _cell_length_c 18.7484 _cell_angle_alpha 90.000 _cell_angle_beta 91.548 _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 17373.36 15036.55 801.40 o 3 0 0 1020.37 1009.29 56.18 o 4 0 0 19634.63 19514.14 1431.89 o 5 0 0 337.46 508.30 79.95 o 6 0 0 3561.18 2898.49 145.57 o 7 0 0 14.44 84.23 88.57 o 8 0 0 2710.54 2346.37 285.72 o 1 1 0 5885.61 7887.64 150.94 o 2 1 0 215.24 256.67 37.42 o 3 1 0 9499.92 11154.98 568.19 o 4 1 0 73.11 130.28 36.66 o 5 1 0 89.55 60.92 42.98 o 6 1 0 20.60 52.03 51.57 o 7 1 0 611.93 427.87 67.49 o 8 1 0 9.79 324.71 148.94 o 1 2 0 145.72 142.78 16.40 o 3 2 0 1270.05 1385.35 71.26 o 4 2 0 7980.57 7047.18 439.98 o 5 2 0 568.56 606.21 46.38 o 6 2 0 3661.38 4603.33 110.91 o 7 2 0 2.30 204.39 63.30 o 8 2 0 546.44 426.87 154.07 o 1 3 0 4289.26 3793.77 438.42 o 2 3 0 348.83 307.29 43.11 o 3 3 0 55.48 49.99 25.67 o 4 3 0 322.15 338.29 74.10 o 5 3 0 10.18 14.33 40.41 o 7 3 0 2.95 53.47 49.67 o 1 4 0 39.21 71.82 30.47 o 2 4 0 479.00 698.97 37.85 o 3 4 0 323.20 275.71 30.24 o 4 4 0 7303.72 5165.61 1917.37 o 5 4 0 290.93 139.03 99.67 o 6 4 0 2137.27 2425.76 237.07 o 7 4 0 26.63 270.24 190.23 o 1 5 0 127.91 43.10 79.60 o 2 5 0 358.37 405.08 47.62 o 3 5 0 362.56 349.97 38.01 o 4 5 0 698.28 880.98 165.10 o 5 5 0 2.29 213.95 155.85 o 6 5 0 100.40 164.31 128.45 o 7 5 0 92.24 -5.80 194.35 o 0 6 0 4070.29 3542.55 160.51 o 1 6 0 5.92 49.34 63.39 o 2 6 0 2264.58 2292.42 173.60 o 3 6 0 18.94 37.35 38.43 o 4 6 0 1836.29 2569.17 241.42 o 5 6 0 158.67 218.91 156.91 o 6 6 0 1382.43 1326.37 236.72 o 7 6 0 37.65 164.79 210.10 o 8 6 0 410.24 410.43 248.91 o 1 7 0 1890.02 1818.76 136.48 o 2 7 0 4.84 28.68 47.33 o 3 7 0 1392.49 1475.89 91.05 o 4 7 0 369.07 313.29 66.69 o 5 7 0 90.47 299.81 178.33 o 6 7 0 183.57 678.77 231.77 o 7 7 0 3.76 120.00 196.47 o 8 7 0 0.99 -113.96 291.42 o 1 8 0 121.99 210.08 119.05 o 2 8 0 1763.33 1546.61 160.75 o 3 8 0 0.38 36.55 55.91 o 4 8 0 957.16 1453.34 223.76 o 5 8 0 67.08 290.17 199.92 o 6 8 0 366.06 572.96 228.66 o 7 8 0 0.90 137.35 319.10 o 8 8 0 424.69 315.79 208.49 o 2 9 0 120.39 120.75 56.26 o 3 9 0 323.57 350.92 216.76 o 4 9 0 7.13 153.17 171.26 o 5 9 0 72.30 92.09 209.58 o 6 9 0 52.99 276.07 249.11 o 7 9 0 43.80 299.16 285.01 o 1 10 0 7.19 -22.18 180.51 o 2 10 0 834.67 934.50 472.84 o 3 10 0 1.34 -77.61 102.01 o 4 10 0 734.24 835.46 269.25 o 5 10 0 43.94 391.60 253.62 o 6 10 0 357.53 503.62 285.23 o 1 11 0 4.80 -181.68 181.68 o 2 11 0 120.82 -40.20 113.09 o 3 11 0 4.29 -213.61 228.13 o 4 11 0 5.07 -35.30 224.39 o 5 11 0 21.68 159.38 248.04 o 0 12 0 411.82 427.08 178.36 o 1 12 0 38.08 215.54 249.00 o 2 12 0 490.52 774.46 428.33 o 3 12 0 12.69 90.41 256.71 o 4 12 0 229.59 90.97 213.95 o 1 13 0 36.01 48.47 101.91 o 2 13 0 0.29 89.59 190.66 o 3 13 0 21.62 346.23 271.77 o 0 14 0 45.78 87.73 173.82 o 1 14 0 2.38 166.89 205.74 o -8 1 1 1713.28 1980.81 196.05 o -7 1 1 16.73 50.84 61.21 o -6 1 1 71.59 225.22 62.79 o -5 1 1 441.56 572.54 53.63 o -4 1 1 1746.62 2342.93 72.33 o -3 1 1 5198.01 4906.58 182.02 o -2 1 1 21080.77 25168.00 1212.56 o -1 1 1 3924.32 3571.85 109.19 o 1 1 1 1485.11 814.28 42.89 o 2 1 1 51251.36 49180.68 693.98 o 3 1 1 834.04 844.21 37.27 o 4 1 1 75.21 52.04 37.19 o 5 1 1 99.45 201.49 46.65 o 6 1 1 2352.48 2442.46 129.75 o 7 1 1 185.17 202.65 54.22 o 8 1 1 567.73 760.52 165.30 o -8 2 1 0.44 37.34 185.23 o -7 2 1 757.15 698.25 71.63 o -6 2 1 34.19 345.45 69.93 o -5 2 1 136.34 151.63 41.27 o -4 2 1 545.30 550.42 44.93 o -3 2 1 2387.50 2733.00 61.49 o -2 2 1 1197.11 1251.08 115.59 o -1 2 1 6023.52 8092.91 207.26 o 1 2 1 1980.86 3287.80 208.00 o 2 2 1 401.15 375.11 37.91 o 3 2 1 2950.96 3375.70 94.71 o 4 2 1 5.83 75.25 84.93 o 5 2 1 4.44 -11.82 29.73 o 6 2 1 327.13 534.03 53.45 o 7 2 1 85.36 90.78 84.76 o 8 2 1 6.33 178.94 206.69 o -7 3 1 134.76 27.00 118.12 o -6 3 1 4089.89 2767.19 442.34 o -5 3 1 390.12 277.41 49.74 o -4 3 1 3443.13 3354.13 276.98 o -3 3 1 1329.45 1034.23 151.82 o -2 3 1 15442.37 18135.39 2380.58 o -1 3 1 7211.87 6225.64 696.53 o 1 3 1 2620.98 2681.15 356.64 o 2 3 1 25975.93 24853.23 652.68 o 3 3 1 59.10 106.06 37.33 o 4 3 1 500.51 756.91 64.02 o 5 3 1 31.00 60.71 47.62 o 6 3 1 4757.60 3833.40 790.38 o 7 3 1 7.89 82.25 145.39 o -8 4 1 3.04 -66.45 200.58 o -7 4 1 1.95 169.66 165.10 o -6 4 1 261.73 662.18 164.60 o -5 4 1 31.61 172.38 137.20 o -4 4 1 549.28 595.30 141.25 o -3 4 1 563.01 720.49 129.37 o -2 4 1 1413.28 1350.57 76.79 o -1 4 1 2311.99 2303.60 418.44 o 1 4 1 4910.10 4805.81 170.37 o 2 4 1 70.92 158.56 36.48 o 3 4 1 2798.52 2493.31 249.83 o 4 4 1 4.29 45.96 41.72 o 5 4 1 390.59 486.85 84.29 o 7 4 1 100.16 -84.31 184.56 o -8 5 1 338.61 206.49 182.79 o -7 5 1 4.84 182.01 180.74 o -6 5 1 2362.82 2234.25 249.60 o -5 5 1 15.56 -17.27 157.45 o -4 5 1 2561.60 1909.92 448.96 o -3 5 1 1524.87 1046.38 76.05 o -2 5 1 7311.47 7630.79 616.85 o -1 5 1 2005.87 2069.50 295.98 o 0 5 1 44.93 -20.95 69.47 o 1 5 1 689.08 1040.28 89.45 o 2 5 1 10791.28 12108.91 420.60 o 3 5 1 225.02 226.92 34.69 o 4 5 1 598.64 693.46 284.24 o 5 5 1 50.90 61.06 73.93 o 6 5 1 3157.65 3287.91 284.08 o 7 5 1 15.45 53.93 121.34 o -8 6 1 84.06 812.29 362.90 o -7 6 1 0.21 261.48 221.69 o -6 6 1 16.53 117.50 140.01 o -5 6 1 48.01 191.11 154.57 o -4 6 1 1005.07 781.49 238.26 o -3 6 1 568.98 493.09 76.15 o -2 6 1 4523.11 4136.38 327.28 o -1 6 1 338.49 442.81 56.61 o 0 6 1 1465.33 883.72 102.35 o 1 6 1 1052.36 1234.33 106.46 o 2 6 1 643.78 748.78 213.76 o 3 6 1 13.85 19.74 19.95 o 4 6 1 322.74 444.52 160.34 o 5 6 1 12.11 159.00 165.11 o 6 6 1 2.22 -198.83 198.83 o 7 6 1 0.90 274.79 181.53 o 8 6 1 9.18 78.16 352.83 o -8 7 1 425.59 55.13 121.98 o -7 7 1 24.11 100.53 174.14 o -6 7 1 441.06 522.24 193.56 o -5 7 1 0.77 18.84 182.42 o -4 7 1 1661.58 1380.49 227.66 o -3 7 1 182.31 214.11 53.86 o -2 7 1 1934.36 1871.73 370.25 o -1 7 1 15.20 -66.42 94.61 o 0 7 1 5016.83 4726.26 208.02 o 1 7 1 139.98 176.60 92.95 o 2 7 1 1705.36 2093.80 152.08 o 3 7 1 392.90 344.58 44.68 o 4 7 1 1129.99 1409.11 213.57 o 5 7 1 5.22 22.51 168.73 o 6 7 1 520.93 208.70 167.24 o 7 7 1 11.77 -12.38 229.46 o -8 8 1 2.05 36.17 129.22 o -7 8 1 89.84 224.51 260.97 o -6 8 1 4.48 136.21 172.34 o -5 8 1 93.72 217.02 195.73 o -4 8 1 53.35 168.03 139.78 o -3 8 1 12.45 23.78 38.98 o -2 8 1 537.38 527.74 58.73 o -1 8 1 53.30 41.46 126.16 o 1 8 1 169.68 194.51 97.41 o 2 8 1 2.21 17.65 66.29 o 3 8 1 291.35 379.22 55.80 o 4 8 1 58.79 32.64 129.14 o 5 8 1 55.55 75.61 170.44 o 6 8 1 51.60 209.00 240.72 o 7 8 1 17.99 -113.61 263.33 o 8 8 1 15.30 -277.88 277.88 o -7 9 1 0.03 404.03 268.35 o -6 9 1 200.03 -119.83 239.89 o -5 9 1 44.52 113.53 229.44 o -4 9 1 1706.64 1968.23 283.20 o -3 9 1 4.99 13.09 62.79 o -2 9 1 269.68 257.37 116.15 o 2 9 1 285.01 310.55 110.89 o 3 9 1 38.42 -11.82 106.65 o 4 9 1 1814.87 2117.70 286.77 o 5 9 1 30.85 -17.20 223.69 o 6 9 1 163.35 313.20 252.89 o 7 9 1 2.88 14.23 119.01 o -6 10 1 34.22 182.24 276.78 o -5 10 1 25.05 131.81 197.01 o -4 10 1 186.10 7.60 73.62 o -3 10 1 51.11 21.49 63.77 o -2 10 1 13.05 35.67 85.98 o 1 10 1 533.84 792.63 209.13 o 2 10 1 172.39 145.84 120.48 o 3 10 1 304.73 685.51 118.02 o 4 10 1 29.45 78.35 167.89 o 5 10 1 113.51 278.73 248.57 o 6 10 1 1.25 134.48 221.22 o -5 11 1 47.20 8.88 231.58 o -4 11 1 493.90 1115.10 293.74 o -3 11 1 18.86 71.15 83.52 o -2 11 1 466.16 -19.81 137.13 o -1 11 1 46.30 230.84 254.63 o 0 11 1 876.81 985.19 134.12 o 1 11 1 96.34 340.28 195.04 o 2 11 1 271.09 289.80 255.42 o 3 11 1 0.87 489.44 230.46 o 4 11 1 510.66 1145.83 280.92 o 5 11 1 0.17 301.08 241.94 o -4 12 1 3.21 -15.69 275.21 o -3 12 1 0.05 -264.91 264.91 o -2 12 1 2.02 212.11 256.53 o -1 12 1 66.22 -166.37 166.37 o 0 12 1 1.13 232.00 392.14 o 1 12 1 46.30 315.37 135.27 o 2 12 1 3.99 26.92 128.83 o 3 12 1 13.23 162.96 269.97 o 4 12 1 7.85 7.70 173.03 o -3 13 1 0.40 915.86 341.15 o -2 13 1 205.55 6.13 47.01 o -1 13 1 4.80 -111.25 146.57 o 0 13 1 517.42 873.80 209.82 o 1 13 1 6.38 -51.58 125.04 o 2 13 1 203.89 239.33 190.35 o 3 13 1 0.34 100.83 253.92 o -1 14 1 0.30 -89.94 262.16 o 0 14 1 8.46 -146.28 167.05 o 1 14 1 0.02 -13.99 235.09 o -8 0 2 1673.69 1666.11 262.55 o -7 0 2 10.61 64.87 146.94 o -6 0 2 1532.90 1643.22 126.52 o -5 0 2 96.61 102.53 123.97 o -4 0 2 2475.63 3451.54 169.10 o -3 0 2 1294.30 1158.59 102.26 o -2 0 2 1527.75 1622.26 54.87 o -1 0 2 6213.39 5063.79 89.60 o 1 0 2 7800.73 4953.89 93.13 o 2 0 2 4563.59 3653.58 338.09 o 3 0 2 2945.28 2296.64 75.09 o 4 0 2 24285.88 26960.15 531.79 o 5 0 2 157.33 118.83 52.31 o 6 0 2 306.40 366.81 63.04 o 7 0 2 3.34 224.36 93.76 o 8 0 2 2393.60 2104.89 279.11 o -8 1 2 4.26 100.70 83.24 o -7 1 2 49.85 150.94 58.62 o -6 1 2 0.06 265.56 67.87 o -5 1 2 705.79 879.83 92.73 o -4 1 2 223.89 229.44 54.18 o -3 1 2 1924.71 2523.41 89.31 o -2 1 2 921.86 811.94 107.41 o -1 1 2 9583.04 10221.01 160.12 o 1 1 2 9558.34 7634.85 1643.86 o 2 1 2 953.03 819.75 56.37 o 3 1 2 1545.05 1891.42 56.42 o 4 1 2 110.15 118.36 30.42 o 5 1 2 1969.36 2106.67 97.76 o 6 1 2 71.48 111.75 53.65 o 7 1 2 810.34 568.81 93.22 o 8 1 2 0.09 196.46 118.56 o -8 2 2 586.33 785.84 135.99 o -7 2 2 101.47 101.48 63.79 o -6 2 2 1632.66 1964.77 177.45 o -5 2 2 335.69 278.65 34.91 o -4 2 2 397.23 542.11 63.18 o -3 2 2 1229.53 1269.83 59.08 o -2 2 2 15000.05 15622.81 2029.20 o -1 2 2 19754.70 21814.54 1949.34 o 1 2 2 18030.52 20158.02 1089.73 o 2 2 2 7469.40 8137.00 359.10 o 3 2 2 1675.42 1365.14 68.02 o 4 2 2 7777.62 8382.91 186.48 o 5 2 2 974.61 840.28 81.91 o 6 2 2 89.67 216.11 102.72 o 7 2 2 265.48 331.95 129.19 o 8 2 2 613.12 668.25 163.45 o -8 3 2 59.64 208.68 184.85 o -7 3 2 166.23 80.33 131.23 o -6 3 2 391.25 405.77 180.71 o -5 3 2 104.76 149.76 48.51 o -4 3 2 271.41 273.59 32.54 o -3 3 2 3634.99 3647.43 211.65 o -2 3 2 3860.64 3844.29 198.50 o -1 3 2 1546.85 1812.59 143.43 o 1 3 2 890.35 1033.77 85.35 o 2 3 2 1630.87 1451.16 106.00 o 3 3 2 202.64 454.01 48.76 o 4 3 2 414.09 466.08 87.29 o 5 3 2 429.61 444.87 108.56 o 6 3 2 523.95 554.50 114.96 o 7 3 2 48.23 49.75 55.79 o -8 4 2 298.62 -104.85 217.10 o -7 4 2 207.45 87.59 143.45 o -6 4 2 5027.83 4599.63 290.20 o -5 4 2 0.67 9.80 25.01 o -4 4 2 2741.37 2977.54 89.42 o -3 4 2 79.95 37.05 38.42 o -2 4 2 6347.95 6054.46 497.47 o -1 4 2 150.23 116.70 127.28 o 0 4 2 712.88 754.61 75.49 o 1 4 2 1611.59 1266.65 107.73 o 2 4 2 1295.32 1728.77 108.23 o 3 4 2 538.97 406.54 55.58 o 4 4 2 7745.67 8088.85 874.20 o 5 4 2 4.96 60.21 56.91 o 6 4 2 1134.51 806.18 145.99 o 7 4 2 0.71 151.49 252.48 o -8 5 2 41.50 1143.03 331.92 o -7 5 2 193.73 214.78 192.70 o -6 5 2 18.92 267.02 140.38 o -5 5 2 595.48 799.12 178.06 o -4 5 2 132.44 99.04 82.43 o -3 5 2 40.07 47.01 27.92 o -2 5 2 1145.99 910.04 109.35 o -1 5 2 874.02 715.31 84.54 o 0 5 2 5157.89 4258.82 169.30 o 1 5 2 612.51 865.00 112.35 o 2 5 2 1497.18 1432.29 67.57 o 3 5 2 474.14 367.54 29.85 o 4 5 2 6.16 18.08 50.04 o 5 5 2 108.80 178.73 51.89 o 6 5 2 34.08 110.79 61.42 o 7 5 2 11.57 131.82 185.16 o -8 6 2 261.10 75.34 127.03 o -7 6 2 1.99 -60.72 217.76 o -6 6 2 1375.64 982.63 200.87 o -5 6 2 5.47 116.70 157.26 o -4 6 2 860.80 837.78 100.68 o -3 6 2 301.80 189.92 34.14 o -2 6 2 7512.20 6547.59 743.65 o -1 6 2 14.71 8.25 36.66 o 0 6 2 1760.83 1664.43 127.62 o 1 6 2 58.46 132.25 164.61 o 2 6 2 3869.63 4197.46 334.86 o 3 6 2 886.45 773.97 50.72 o 4 6 2 828.38 1159.14 202.06 o 5 6 2 0.30 -45.48 167.56 o 6 6 2 1086.71 1071.64 216.17 o 7 6 2 63.67 244.94 264.67 o 8 6 2 428.09 534.11 233.73 o -8 7 2 67.33 130.65 208.40 o -7 7 2 1.11 -77.32 216.05 o -6 7 2 3.46 171.01 175.61 o -5 7 2 26.49 174.45 164.84 o -4 7 2 102.57 194.80 69.33 o -3 7 2 12.23 68.64 54.29 o -2 7 2 251.04 385.44 104.97 o -1 7 2 7.66 148.33 119.43 o 0 7 2 785.01 821.82 120.64 o 1 7 2 333.47 346.87 72.64 o 2 7 2 845.90 907.59 70.27 o 3 7 2 605.28 699.71 52.07 o 4 7 2 124.67 372.16 181.21 o 5 7 2 193.55 497.66 196.93 o 6 7 2 39.46 15.94 66.82 o 7 7 2 120.66 -181.47 226.45 o 8 7 2 9.35 269.91 298.50 o -8 8 2 403.22 160.97 197.93 o -7 8 2 18.78 -146.01 245.78 o -6 8 2 322.54 418.75 228.23 o -5 8 2 103.43 378.49 215.75 o -4 8 2 1104.95 1167.50 221.13 o -3 8 2 23.53 10.98 60.30 o -2 8 2 2089.26 1747.58 260.12 o -1 8 2 0.61 60.68 100.31 o 1 8 2 98.39 52.13 78.90 o 2 8 2 2108.79 2114.86 336.32 o 3 8 2 91.17 29.40 46.32 o 4 8 2 699.97 1126.64 227.54 o 5 8 2 4.59 93.82 180.61 o 6 8 2 632.72 721.97 235.23 o 7 8 2 0.34 70.15 233.24 o 8 8 2 246.18 912.37 298.25 o -7 9 2 9.13 273.84 296.05 o -6 9 2 21.96 247.41 263.73 o -5 9 2 62.41 219.45 200.57 o -4 9 2 91.80 -214.60 214.60 o -3 9 2 170.86 173.44 166.71 o -2 9 2 540.00 622.88 128.93 o 1 9 2 62.94 270.89 168.98 o 2 9 2 413.56 566.79 86.02 o 3 9 2 72.81 77.75 79.67 o 4 9 2 268.24 291.60 183.55 o 5 9 2 57.46 151.41 219.92 o 6 9 2 38.19 -33.30 245.81 o 7 9 2 33.26 130.47 252.70 o -6 10 2 170.86 198.53 277.95 o -5 10 2 5.44 196.16 255.60 o -4 10 2 1113.65 940.21 244.43 o -3 10 2 138.42 375.35 242.37 o -2 10 2 406.79 496.02 220.78 o 0 10 2 1149.10 1314.41 197.96 o 1 10 2 1.48 271.71 160.01 o 2 10 2 520.49 882.42 263.44 o 3 10 2 87.52 236.90 87.61 o 4 10 2 864.89 895.84 237.63 o 5 10 2 10.59 6.78 88.71 o 6 10 2 208.87 440.25 250.85 o -5 11 2 24.21 41.09 231.87 o -4 11 2 1.61 -56.90 256.92 o -3 11 2 34.69 150.95 159.77 o -2 11 2 230.04 89.41 184.17 o -1 11 2 71.44 -152.44 152.44 o 0 11 2 335.88 163.08 114.35 o 1 11 2 14.56 62.15 119.97 o 2 11 2 84.76 179.59 104.82 o 3 11 2 2.48 371.61 239.51 o 4 11 2 81.88 293.46 218.64 o 5 11 2 0.10 176.77 206.04 o -4 12 2 325.97 379.35 307.54 o -3 12 2 101.88 588.82 291.76 o -2 12 2 392.66 101.52 106.91 o -1 12 2 157.75 114.46 113.16 o 0 12 2 340.46 593.62 184.14 o 1 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