# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mn244 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 147.12 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8412 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 5.4853 _cell_length_b 8.1450 _cell_length_c 41.1624 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 919.12 833.71 36.80 o 4 0 0 22.86 32.20 38.75 o 6 0 0 228.14 298.13 59.63 o 1 1 0 1333.84 1304.18 28.49 o 2 1 0 404.74 420.80 16.21 o 3 1 0 49.40 49.21 12.87 o 4 1 0 8.53 28.24 29.12 o 5 1 0 34.84 77.33 33.03 o 6 1 0 362.09 327.75 40.27 o 0 2 0 1701.11 1686.89 36.80 o 1 2 0 1788.76 1753.30 16.50 o 2 2 0 1713.60 1697.50 45.83 o 3 2 0 114.38 144.19 15.27 o 4 2 0 1616.61 1632.24 50.13 o 5 2 0 154.70 148.58 33.21 o 6 2 0 0.01 0.00 33.63 o 1 3 0 404.69 415.93 9.62 o 2 3 0 192.73 185.39 12.57 o 3 3 0 17.38 30.93 21.23 o 4 3 0 260.87 280.96 26.28 o 5 3 0 776.74 752.56 35.38 o 6 3 0 1235.81 1394.13 59.52 o 0 4 0 28.40 21.27 10.56 o 1 4 0 83.87 87.96 9.22 o 2 4 0 2387.67 2348.07 27.17 o 3 4 0 331.61 313.91 27.62 o 4 4 0 1248.09 1166.27 45.21 o 5 4 0 66.43 73.74 25.35 o 1 5 0 28.46 27.56 11.90 o 2 5 0 6.87 22.29 45.12 o 3 5 0 150.78 214.27 50.60 o 4 5 0 261.32 294.59 55.20 o 5 5 0 12.40 27.33 32.32 o 0 6 0 1184.86 1239.42 57.68 o 1 6 0 1603.99 1720.69 46.66 o 2 6 0 244.35 300.79 55.20 o 3 6 0 221.13 203.83 56.09 o 4 6 0 0.06 18.75 50.60 o 5 6 0 19.09 39.46 59.63 o 1 7 0 389.60 555.23 125.53 o 2 7 0 49.08 79.27 48.30 o 3 7 0 1404.44 1447.14 86.17 o 4 7 0 115.20 177.64 63.70 o 0 8 0 97.64 64.93 37.16 o 1 8 0 4.32 35.39 43.88 o 2 8 0 121.54 120.85 52.73 o 3 8 0 96.73 186.84 57.15 o 1 9 0 80.62 133.94 50.07 o 2 9 0 111.59 148.80 54.50 o 1 0 1 9423.95 9263.55 68.83 o 2 0 1 761.42 728.03 17.96 o 3 0 1 1675.52 1709.90 41.66 o 4 0 1 155.04 173.36 30.65 o 5 0 1 127.77 193.61 42.91 o 6 0 1 1158.55 1163.11 55.42 o -6 1 1 30.69 65.55 35.52 o -5 1 1 494.69 505.71 40.47 o -4 1 1 1360.28 1347.56 46.51 o -3 1 1 40.46 53.31 12.75 o -2 1 1 136.56 131.66 11.92 o -1 1 1 3422.87 3495.68 44.59 o 1 1 1 3427.38 3426.50 42.82 o 2 1 1 129.29 117.58 13.12 o 3 1 1 39.20 48.41 13.76 o 4 1 1 1362.45 1364.14 49.72 o 5 1 1 482.26 500.32 40.24 o 6 1 1 29.47 67.22 37.16 o -6 2 1 256.78 318.09 40.59 o -5 2 1 108.30 132.22 32.71 o -4 2 1 1804.08 1777.77 51.22 o -3 2 1 1543.81 1523.93 54.85 o -2 2 1 330.00 315.47 26.89 o -1 2 1 3384.34 3411.62 25.02 o 0 2 1 12840.04 12466.43 81.48 o 1 2 1 3329.36 3328.59 26.85 o 2 2 1 337.84 340.07 26.54 o 3 2 1 1535.51 1550.62 27.60 o 4 2 1 1787.17 1701.39 50.26 o 5 2 1 111.90 153.97 32.90 o 6 2 1 256.85 297.23 39.08 o -6 3 1 421.59 565.49 48.20 o -5 3 1 261.49 266.08 27.86 o -4 3 1 2608.91 2585.18 83.69 o -3 3 1 561.26 531.51 40.52 o -2 3 1 440.90 470.29 16.30 o -1 3 1 2491.35 2500.98 19.64 o 0 3 1 123.13 114.12 10.64 o 1 3 1 2480.45 2488.30 22.35 o 2 3 1 454.17 477.89 15.48 o 3 3 1 558.88 530.82 28.96 o 4 3 1 2616.35 2574.41 48.17 o 5 3 1 256.08 287.22 28.86 o 6 3 1 414.58 454.63 41.97 o -5 4 1 264.32 269.21 28.39 o -4 4 1 530.83 548.62 37.78 o -3 4 1 151.97 172.10 26.09 o -2 4 1 2607.12 2497.97 28.33 o -1 4 1 1944.16 1891.36 22.38 o 0 4 1 444.40 407.49 13.05 o 1 4 1 1965.06 1913.31 22.32 o 2 4 1 2637.52 2559.37 27.28 o 3 4 1 155.56 166.43 27.49 o 4 4 1 541.18 543.17 29.90 o 5 4 1 271.08 273.67 28.95 o -5 5 1 22.79 25.47 33.34 o -4 5 1 286.40 301.85 56.09 o -3 5 1 742.22 720.65 64.23 o -2 5 1 1048.92 1123.50 61.66 o -1 5 1 480.77 441.73 18.12 o 0 5 1 275.93 271.75 24.83 o 1 5 1 490.00 455.71 18.63 o 2 5 1 1049.71 1094.69 64.76 o 3 5 1 751.61 721.89 65.47 o 4 5 1 282.27 261.87 38.22 o 5 5 1 20.73 69.27 50.43 o -5 6 1 12.22 10.79 59.98 o -4 6 1 143.36 147.74 54.14 o -3 6 1 19.32 12.39 49.36 o -2 6 1 483.72 548.49 61.40 o -1 6 1 551.46 528.80 31.92 o 0 6 1 703.09 652.88 33.57 o 1 6 1 555.60 595.65 32.70 o 2 6 1 482.78 468.87 58.74 o 3 6 1 18.04 81.21 54.32 o 4 6 1 147.39 140.49 55.38 o 5 6 1 12.74 36.45 55.91 o -4 7 1 311.71 277.26 63.87 o -3 7 1 261.02 839.02 80.50 o -2 7 1 178.92 179.41 52.73 o -1 7 1 1026.45 994.68 40.95 o 0 7 1 71.89 227.25 111.56 o 1 7 1 1040.05 1088.33 42.18 o 2 7 1 177.52 195.16 51.66 o 3 7 1 260.31 279.02 61.40 o 4 7 1 312.36 430.30 68.83 o -3 8 1 20.89 137.83 56.80 o -2 8 1 69.75 167.73 54.32 o -1 8 1 242.30 214.06 30.27 o 0 8 1 27.13 40.82 27.18 o 1 8 1 244.04 180.30 45.65 o 2 8 1 69.42 114.65 50.07 o 3 8 1 19.55 70.24 52.02 o -2 9 1 4.60 82.27 56.09 o -1 9 1 110.65 154.29 49.72 o 0 9 1 0.39 0.00 27.46 o 1 9 1 113.34 160.48 53.08 o 2 9 1 5.23 67.59 53.79 o 1 0 2 3338.93 3238.95 42.46 o 2 0 2 0.82 7.81 13.38 o 3 0 2 105.60 123.41 22.39 o 4 0 2 3.88 2.86 27.98 o 5 0 2 3713.18 3726.21 77.62 o 6 0 2 590.29 602.15 74.75 o -6 1 2 518.08 455.76 42.88 o -5 1 2 853.81 904.56 46.91 o -4 1 2 159.13 138.22 30.98 o -3 1 2 1380.09 1325.06 53.43 o -2 1 2 2109.71 2232.20 52.20 o -1 1 2 5838.70 5878.45 57.86 o 1 1 2 5918.47 5733.39 39.44 o 2 1 2 2107.74 2272.98 40.96 o 3 1 2 1358.87 1330.22 26.47 o 4 1 2 160.88 170.13 30.46 o 5 1 2 844.59 922.55 46.84 o 6 1 2 520.83 513.17 44.96 o -6 2 2 194.77 190.33 38.75 o -5 2 2 1235.77 1220.96 50.76 o -4 2 2 1103.50 1142.03 45.32 o -3 2 2 192.76 186.13 30.96 o -2 2 2 304.96 311.58 27.25 o -1 2 2 6470.74 6507.26 35.49 o 0 2 2 6077.57 5993.02 44.60 o 1 2 2 6473.00 6551.27 44.78 o 2 2 2 300.36 331.17 19.27 o 3 2 2 196.82 221.88 23.65 o 4 2 2 1099.52 1143.87 44.13 o 5 2 2 1228.74 1223.11 56.62 o 6 2 2 197.18 191.09 42.55 o -6 3 2 13.47 9.22 32.86 o -5 3 2 347.09 381.71 37.89 o -4 3 2 1039.69 1066.73 59.98 o -3 3 2 727.02 708.62 44.23 o -2 3 2 667.16 655.38 33.97 o -1 3 2 3043.82 2977.01 21.34 o 0 3 2 4809.77 4819.56 103.25 o 1 3 2 3073.53 3039.40 31.26 o 2 3 2 661.01 652.89 16.82 o 3 3 2 739.59 725.78 32.08 o 4 3 2 1023.32 1025.06 35.33 o 5 3 2 355.62 375.74 41.23 o 6 3 2 13.92 19.84 32.89 o -5 4 2 157.04 197.68 27.74 o -4 4 2 14.74 35.07 26.99 o -3 4 2 1387.89 1370.94 42.30 o -2 4 2 264.92 268.35 13.44 o -1 4 2 3046.50 3084.37 27.82 o 0 4 2 560.46 540.40 16.73 o 1 4 2 3049.88 3043.85 27.16 o 2 4 2 269.30 280.49 15.83 o 3 4 2 1396.44 1345.05 41.79 o 4 4 2 15.75 25.08 21.77 o 5 4 2 161.33 185.99 27.33 o -5 5 2 731.79 766.18 47.18 o -4 5 2 28.23 52.55 45.65 o -3 5 2 227.35 223.84 28.33 o -2 5 2 1844.63 1799.38 33.48 o -1 5 2 148.13 141.19 11.17 o 0 5 2 781.98 745.59 21.16 o 1 5 2 144.87 127.40 14.03 o 2 5 2 1843.89 1737.14 76.44 o 3 5 2 219.74 181.53 49.54 o 4 5 2 30.82 41.72 30.37 o 5 5 2 730.40 725.58 46.40 o -5 6 2 53.00 56.09 61.40 o -4 6 2 58.78 129.34 54.85 o -3 6 2 773.38 716.41 64.76 o -2 6 2 355.50 311.23 54.50 o -1 6 2 638.05 763.34 37.14 o 0 6 2 256.56 387.17 54.05 o 1 6 2 632.97 655.36 77.32 o 2 6 2 359.70 506.38 65.82 o 3 6 2 772.58 680.49 65.82 o 4 6 2 54.93 63.17 53.08 o 5 6 2 52.99 79.44 54.67 o -4 7 2 165.70 169.86 61.75 o -3 7 2 372.54 398.63 65.29 o -2 7 2 354.38 409.42 60.69 o -1 7 2 179.58 451.79 35.07 o 0 7 2 699.87 809.61 39.65 o 1 7 2 180.27 532.92 47.24 o 2 7 2 343.71 508.33 60.33 o 3 7 2 370.71 336.35 60.33 o 4 7 2 164.65 269.12 61.93 o -3 8 2 18.14 21.23 55.73 o -2 8 2 335.03 479.14 62.28 o -1 8 2 2.76 98.24 28.55 o 0 8 2 212.60 193.76 29.74 o 1 8 2 3.01 38.39 44.23 o 2 8 2 334.03 441.45 60.87 o 3 8 2 18.75 178.00 56.97 o -2 9 2 324.60 403.41 62.10 o -1 9 2 21.85 81.74 49.72 o 0 9 2 21.81 24.70 27.15 o 1 9 2 21.47 167.73 53.96 o 2 9 2 324.10 232.84 56.44 o 1 0 3 1436.11 1455.10 30.61 o 2 0 3 2.27 2.66 13.73 o 3 0 3 264.04 237.68 23.96 o 4 0 3 705.98 785.20 39.15 o 5 0 3 327.33 342.71 36.77 o 6 0 3 60.95 61.70 36.64 o -6 1 3 150.46 149.04 38.52 o -5 1 3 918.92 1020.48 80.77 o -4 1 3 1166.13 1201.14 45.21 o -3 1 3 287.94 323.26 34.68 o -2 1 3 536.82 480.55 30.96 o -1 1 3 8994.23 9187.82 73.60 o 1 1 3 9017.18 9129.14 119.54 o 2 1 3 536.82 524.57 22.39 o 3 1 3 292.17 338.32 17.58 o 4 1 3 1161.70 1174.30 45.10 o 5 1 3 906.83 1009.68 51.61 o 6 1 3 145.96 151.65 37.89 o -6 2 3 257.59 262.02 41.32 o -5 2 3 60.40 104.57 33.81 o -4 2 3 330.66 299.02 44.59 o -3 2 3 859.38 884.14 46.53 o -2 2 3 2546.74 2633.31 56.97 o -1 2 3 20946.74 21032.91 65.23 o 0 2 3 7055.73 6839.38 58.13 o 1 2 3 20963.73 21189.35 121.38 o 2 2 3 2532.26 2617.03 39.58 o 3 2 3 868.70 887.60 26.37 o 4 2 3 334.05 337.49 25.57 o 5 2 3 58.60 90.62 33.07 o 6 2 3 268.22 284.79 38.47 o -6 3 3 66.05 87.28 33.93 o -5 3 3 690.02 653.19 43.23 o -4 3 3 301.60 307.51 47.42 o -3 3 3 410.42 427.47 38.22 o -2 3 3 2509.69 2478.08 59.54 o -1 3 3 1152.82 1161.45 17.33 o 0 3 3 175.65 202.55 12.31 o 1 3 3 1134.15 1123.07 15.63 o 2 3 3 2507.97 2431.54 28.17 o 3 3 3 402.53 405.98 22.95 o 4 3 3 300.01 316.90 26.57 o 5 3 3 689.80 719.03 43.00 o 6 3 3 68.16 62.46 33.53 o -5 4 3 212.68 230.46 28.20 o -4 4 3 358.84 359.51 32.95 o -3 4 3 1159.89 1179.84 40.51 o -2 4 3 743.51 766.86 21.95 o -1 4 3 1380.88 1375.14 19.59 o 0 4 3 662.79 635.91 20.69 o 1 4 3 1398.04 1399.76 19.11 o 2 4 3 736.98 757.11 27.38 o 3 4 3 1146.63 1166.78 39.96 o 4 4 3 353.87 336.18 26.75 o 5 4 3 213.65 217.12 27.75 o -5 5 3 56.30 125.68 42.73 o -4 5 3 403.00 411.00 35.24 o -3 5 3 1325.51 1331.51 89.53 o -2 5 3 684.09 678.90 26.82 o -1 5 3 14.53 13.14 9.00 o 0 5 3 64.46 74.90 10.83 o 1 5 3 16.75 20.37 11.79 o 2 5 3 688.46 650.41 58.74 o 3 5 3 1314.68 1259.77 74.67 o 4 5 3 394.65 373.09 35.86 o 5 5 3 59.13 82.85 33.61 o -5 6 3 115.86 137.48 61.40 o -4 6 3 3.18 23.89 52.55 o -3 6 3 3.65 189.67 61.22 o -2 6 3 1852.03 1961.49 87.76 o -1 6 3 448.95 457.00 42.20 o 0 6 3 760.83 746.18 51.13 o 1 6 3 445.27 544.08 57.24 o 2 6 3 1873.10 1732.18 78.56 o 3 6 3 3.23 14.86 55.20 o 4 6 3 3.59 6.55 48.83 o 5 6 3 113.85 113.41 52.90 o -4 7 3 146.57 140.84 61.93 o -3 7 3 124.80 144.73 59.98 o -2 7 3 387.96 376.52 59.80 o -1 7 3 479.90 525.95 35.28 o 0 7 3 791.24 796.62 39.05 o 1 7 3 480.94 492.53 33.29 o 2 7 3 387.32 382.00 53.26 o 3 7 3 130.36 190.03 58.57 o 4 7 3 142.89 143.49 56.09 o -3 8 3 310.07 216.92 60.16 o -2 8 3 126.93 377.22 61.75 o -1 8 3 218.36 252.65 31.26 o 0 8 3 2.60 51.66 51.05 o 1 8 3 216.44 209.84 50.43 o 2 8 3 128.77 284.69 60.16 o 3 8 3 311.72 420.22 64.58 o -2 9 3 4.60 150.04 56.09 o -1 9 3 409.06 429.42 56.97 o 0 9 3 24.35 8.69 27.85 o 1 9 3 401.71 461.27 58.74 o 2 9 3 4.92 16.63 50.78 o 1 0 4 2702.82 2539.10 26.29 o 2 0 4 659.32 651.34 24.33 o 3 0 4 479.15 499.65 23.98 o 4 0 4 623.89 654.65 38.34 o 5 0 4 94.86 98.18 31.96 o 6 0 4 55.08 88.05 35.83 o -6 1 4 229.07 233.55 40.85 o -5 1 4 2230.07 2216.22 64.05 o -4 1 4 482.33 485.47 35.55 o -3 1 4 248.43 254.61 32.56 o -2 1 4 114.93 128.28 24.06 o -1 1 4 10814.05 10610.55 80.86 o 0 1 4 502.82 479.84 15.92 o 1 1 4 10845.72 10600.65 151.81 o 2 1 4 115.32 135.09 13.06 o 3 1 4 245.68 232.60 16.71 o 4 1 4 482.76 462.22 42.91 o 5 1 4 2216.64 2192.10 62.18 o 6 1 4 233.70 219.08 39.14 o -6 2 4 269.01 281.80 42.37 o -5 2 4 227.04 188.35 33.52 o -4 2 4 1301.07 1215.18 64.05 o -3 2 4 550.78 563.71 40.69 o -2 2 4 1522.40 1508.71 45.12 o -1 2 4 6771.71 6927.09 49.28 o 0 2 4 7987.61 7701.81 41.69 o 1 2 4 6801.31 6900.02 54.58 o 2 2 4 1511.11 1437.87 25.78 o 3 2 4 559.75 587.91 23.49 o 4 2 4 1307.90 1349.19 35.95 o 5 2 4 232.27 175.53 33.22 o 6 2 4 272.85 276.72 38.22 o -6 3 4 343.29 411.43 42.05 o -5 3 4 598.37 559.17 42.22 o -4 3 4 665.05 702.25 52.37 o -3 3 4 24.75 20.88 29.37 o -2 3 4 1035.52 1049.88 28.66 o -1 3 4 693.30 705.43 14.58 o 0 3 4 1429.00 1460.64 22.32 o 1 3 4 683.46 651.99 17.83 o 2 3 4 1048.56 1065.92 22.88 o 3 3 4 24.00 23.37 18.00 o 4 3 4 658.66 621.14 30.13 o 5 3 4 604.22 527.34 38.57 o 6 3 4 346.02 393.39 40.65 o -5 4 4 17.05 9.46 24.27 o -4 4 4 379.88 358.82 32.78 o -3 4 4 603.33 591.45 52.81 o -2 4 4 2346.14 2251.78 34.12 o -1 4 4 1215.32 1189.87 18.42 o 0 4 4 130.64 163.30 13.23 o 1 4 4 1207.83 1178.75 21.35 o 2 4 4 2313.37 2230.31 40.71 o 3 4 4 591.27 531.18 25.23 o 4 4 4 374.99 363.18 27.39 o 5 4 4 18.84 17.04 22.64 o -5 5 4 56.33 90.94 55.56 o -4 5 4 263.73 285.80 41.84 o -3 5 4 456.01 460.38 33.88 o -2 5 4 428.98 444.26 27.53 o -1 5 4 759.05 778.64 23.21 o 0 5 4 1522.40 1411.16 23.70 o 1 5 4 753.76 737.52 22.15 o 2 5 4 437.14 398.63 50.96 o 3 5 4 454.75 449.94 56.62 o 4 5 4 265.31 307.69 57.86 o 5 5 4 52.69 67.41 52.02 o -5 6 4 70.41 108.99 59.45 o -4 6 4 39.82 0.00 51.66 o -3 6 4 186.50 176.40 56.44 o -2 6 4 894.22 925.08 39.34 o -1 6 4 791.33 831.06 74.49 o 0 6 4 974.18 1312.52 305.65 o 1 6 4 801.40 878.73 111.91 o 3 6 4 197.56 125.98 50.43 o 4 6 4 40.84 29.72 49.01 o 5 6 4 74.23 49.36 49.90 o -4 7 4 13.42 61.04 58.74 o -3 7 4 22.68 27.96 55.56 o -2 7 4 41.92 52.73 49.72 o -1 7 4 48.95 109.04 27.75 o 0 7 4 124.15 163.77 30.42 o 1 7 4 49.66 217.81 48.13 o 2 7 4 41.77 88.82 44.23 o 3 7 4 23.17 70.60 52.20 o 4 7 4 12.52 105.10 56.09 o -3 8 4 317.67 409.25 65.47 o -2 8 4 496.74 518.06 65.11 o -1 8 4 126.91 147.65 31.67 o 0 8 4 1.80 63.09 44.85 o 1 8 4 130.83 122.79 49.90 o 2 8 4 495.25 501.78 65.29 o 3 8 4 313.32 374.57 63.87 o -2 9 4 115.66 150.57 52.02 o -1 9 4 132.47 337.24 59.80 o 0 9 4 160.14 145.31 31.76 o 1 9 4 130.72 243.64 56.80 o 2 9 4 119.13 148.80 56.44 o 1 0 5 4497.03 4303.49 34.91 o 2 0 5 130.72 149.42 16.36 o 3 0 5 156.15 132.30 19.20 o 4 0 5 483.49 531.02 36.41 o 5 0 5 31.01 58.61 32.38 o 6 0 5 347.56 369.26 42.72 o -6 1 5 37.51 37.82 36.83 o -5 1 5 598.57 617.22 41.78 o -4 1 5 2411.30 2453.36 82.81 o -3 1 5 496.99 524.96 39.10 o -2 1 5 994.77 972.61 38.75 o -1 1 5 3954.88 3977.47 52.90 o 0 1 5 330.93 322.15 9.95 o 1 1 5 3970.34 3963.24 65.64 o 2 1 5 1000.72 975.95 24.81 o 3 1 5 498.25 484.29 16.85 o 4 1 5 2420.09 2395.66 44.59 o 5 1 5 579.90 640.74 42.47 o 6 1 5 36.64 69.65 34.87 o -6 2 5 308.86 291.49 41.68 o -5 2 5 309.71 325.48 37.02 o -4 2 5 1082.10 1106.19 61.57 o -3 2 5 2746.88 2728.14 72.37 o -2 2 5 2725.73 2889.51 61.04 o -1 2 5 2592.43 2657.71 26.11 o 0 2 5 6109.68 5937.56 42.21 o 1 2 5 2649.83 2637.33 32.03 o 2 2 5 2744.92 2848.86 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