# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 060412bm in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 668.65 _exptl_crystal_F_000 3144.00 _reflns_d_resolution_high 0.8107 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 31.3531 _cell_length_b 11.2316 _cell_length_c 21.2808 _cell_angle_alpha 90.000 _cell_angle_beta 116.875 _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 46200.41 47315.65 294.94 o 6 0 0 47284.74 46882.66 277.32 o 8 0 0 106036.49 104324.70 248.16 o 10 0 0 14392.71 14430.34 833.05 o 12 0 0 115.71 162.55 272.74 o 14 0 0 11152.93 11077.86 119.99 o 16 0 0 18.32 375.20 269.22 o 18 0 0 14288.83 13285.57 1083.81 o 20 0 0 16766.67 15470.35 1156.19 o 22 0 0 17202.16 17959.71 424.90 o 24 0 0 2042.74 2054.84 251.46 o 26 0 0 6152.94 5855.46 50.27 o 28 0 0 3493.30 3375.32 215.28 o 30 0 0 2672.75 3121.20 218.54 o 32 0 0 580.97 473.58 294.94 o 34 0 0 262.50 202.97 405.56 o 1 1 0 13104.98 14031.06 675.30 o 3 1 0 18158.84 18520.50 697.83 o 5 1 0 9602.02 10099.46 335.08 o 7 1 0 12452.07 13013.56 379.06 o 9 1 0 165.81 545.63 247.76 o 11 1 0 12222.00 11626.64 560.76 o 13 1 0 1196.22 1920.66 265.63 o 15 1 0 131.16 163.16 78.50 o 17 1 0 14774.05 15587.19 204.29 o 19 1 0 610.25 848.12 111.30 o 21 1 0 3175.84 3256.90 118.21 o 23 1 0 10139.99 9557.00 133.61 o 25 1 0 211.94 207.31 50.37 o 27 1 0 4483.49 4216.27 230.90 o 29 1 0 2152.97 1964.12 94.37 o 31 1 0 407.08 408.88 343.12 o 33 1 0 5.16 154.88 174.28 o 0 2 0 53080.96 52060.03 166.78 o 2 2 0 1510.56 2080.62 152.25 o 4 2 0 3230.43 3131.26 232.30 o 6 2 0 1858.67 2212.78 151.10 o 8 2 0 177.30 286.78 61.86 o 10 2 0 1891.52 1797.00 143.33 o 12 2 0 9.00 78.78 81.53 o 14 2 0 13452.30 12763.11 356.69 o 16 2 0 2311.91 2146.23 75.73 o 18 2 0 736.27 812.07 65.16 o 20 2 0 2875.76 3044.11 157.89 o 22 2 0 1462.85 2089.42 186.55 o 24 2 0 6363.94 6441.02 158.55 o 26 2 0 10121.18 9301.82 167.46 o 28 2 0 10121.32 9089.71 111.32 o 30 2 0 268.82 244.77 67.69 o 32 2 0 345.25 329.57 23.47 o 34 2 0 2.00 66.26 151.99 o 1 3 0 14305.64 13670.45 886.83 o 3 3 0 19758.26 20552.39 630.33 o 5 3 0 7965.60 7928.72 164.35 o 7 3 0 7248.83 6857.58 115.12 o 9 3 0 187.54 172.33 68.02 o 11 3 0 58678.49 56782.97 643.03 o 13 3 0 40017.69 38118.21 686.46 o 15 3 0 2730.00 2910.40 132.38 o 17 3 0 508.68 495.91 61.11 o 19 3 0 5.15 26.63 180.85 o 21 3 0 346.06 493.94 153.05 o 23 3 0 938.93 1068.32 177.47 o 25 3 0 3.03 4.94 19.08 o 27 3 0 750.76 854.69 68.95 o 29 3 0 129.50 211.67 166.94 o 31 3 0 343.37 674.02 277.59 o 33 3 0 161.49 142.68 32.27 o 0 4 0 422.00 954.96 223.21 o 2 4 0 2248.10 2599.73 138.45 o 4 4 0 2326.63 2848.93 155.06 o 6 4 0 17013.23 16661.18 627.07 o 8 4 0 1478.65 1705.91 169.90 o 10 4 0 30.55 36.50 11.62 o 12 4 0 934.31 1023.78 93.54 o 14 4 0 104.16 381.29 171.22 o 16 4 0 1054.36 1060.92 80.03 o 18 4 0 160.65 198.82 31.07 o 20 4 0 279.83 430.45 149.32 o 22 4 0 36.79 150.10 157.76 o 24 4 0 3758.27 3476.57 155.88 o 26 4 0 1495.45 1488.80 102.44 o 28 4 0 383.00 426.25 81.62 o 30 4 0 4.10 69.45 167.35 o 32 4 0 12.40 82.00 115.80 o 1 5 0 7862.53 7961.04 129.16 o 3 5 0 24381.35 22580.97 132.03 o 5 5 0 25438.75 25449.97 290.03 o 7 5 0 762.92 1030.29 158.58 o 9 5 0 3710.81 3515.48 138.35 o 11 5 0 760.24 974.37 130.49 o 13 5 0 22921.31 21461.71 743.13 o 15 5 0 24665.21 23847.56 395.20 o 17 5 0 7951.29 7866.54 150.43 o 19 5 0 3324.73 3110.50 135.64 o 21 5 0 3179.48 2894.38 320.12 o 23 5 0 153.14 232.80 51.53 o 25 5 0 24.52 108.71 54.79 o 27 5 0 25.37 39.34 168.88 o 29 5 0 297.83 277.48 198.37 o 31 5 0 175.21 210.79 94.97 o 0 6 0 6802.65 7074.28 197.54 o 2 6 0 1154.87 1166.41 39.35 o 4 6 0 11211.77 10639.93 96.07 o 6 6 0 9010.36 10251.40 337.59 o 8 6 0 17920.95 16801.99 278.15 o 10 6 0 406.64 474.27 46.59 o 12 6 0 21011.51 21736.97 246.36 o 14 6 0 4241.90 4639.63 163.82 o 16 6 0 3268.19 3057.27 343.57 o 18 6 0 4590.76 4569.26 144.35 o 20 6 0 121.20 107.97 44.22 o 22 6 0 683.16 759.30 75.45 o 24 6 0 2457.78 2191.26 16.18 o 26 6 0 3564.75 3367.57 113.67 o 28 6 0 475.86 434.86 56.84 o 30 6 0 519.56 569.37 74.55 o 1 7 0 354.95 400.09 203.20 o 3 7 0 10.62 39.02 40.85 o 5 7 0 238.48 275.22 35.93 o 7 7 0 21040.69 19491.59 570.83 o 9 7 0 31375.59 28952.95 280.84 o 11 7 0 29759.94 27980.61 130.18 o 13 7 0 7077.90 7517.35 427.86 o 15 7 0 220.75 323.35 157.68 o 17 7 0 206.73 441.83 110.03 o 19 7 0 1601.22 1819.11 139.05 o 21 7 0 8168.34 7648.28 162.82 o 23 7 0 7603.21 6792.74 228.94 o 25 7 0 1119.47 1114.26 111.82 o 27 7 0 686.98 632.50 68.44 o 29 7 0 2712.73 2304.52 20.78 o 0 8 0 17146.43 15956.44 771.96 o 2 8 0 3680.16 3652.11 153.05 o 4 8 0 283.73 357.33 54.21 o 6 8 0 18976.56 19837.48 265.25 o 8 8 0 8744.92 8076.56 97.30 o 10 8 0 2374.18 2807.95 134.00 o 12 8 0 5618.54 5127.98 143.75 o 14 8 0 66.57 106.54 25.36 o 16 8 0 668.91 820.34 89.96 o 18 8 0 33.84 99.66 109.80 o 20 8 0 35.81 148.40 184.95 o 22 8 0 3.01 17.54 141.71 o 24 8 0 164.50 163.17 88.00 o 26 8 0 88.69 120.77 81.99 o 28 8 0 100.97 113.49 165.32 o 1 9 0 934.70 824.96 248.02 o 3 9 0 9286.79 10319.46 514.68 o 5 9 0 11060.10 10998.23 211.49 o 7 9 0 14705.04 14281.37 203.24 o 9 9 0 866.67 1083.72 83.52 o 11 9 0 452.29 610.00 118.83 o 13 9 0 1554.31 2378.85 245.58 o 15 9 0 1915.37 1824.10 274.46 o 17 9 0 490.97 531.76 84.95 o 19 9 0 928.50 1389.63 256.16 o 21 9 0 2313.73 2537.88 160.80 o 23 9 0 433.25 490.17 101.98 o 25 9 0 288.10 443.86 88.30 o 0 10 0 18630.23 19165.53 279.63 o 2 10 0 10469.96 11216.72 433.75 o 4 10 0 3928.65 4144.22 225.90 o 6 10 0 103.78 209.14 39.43 o 8 10 0 150.81 293.51 199.77 o 10 10 0 795.44 895.47 236.69 o 12 10 0 1355.37 1576.68 228.53 o 14 10 0 80.61 54.76 180.50 o 16 10 0 515.65 711.87 227.54 o 18 10 0 5904.38 5621.56 341.42 o 20 10 0 1402.91 1623.32 212.92 o 22 10 0 5.54 41.06 30.07 o 1 11 0 688.14 718.48 91.64 o 3 11 0 2734.89 2810.91 247.38 o 5 11 0 3855.55 3473.38 282.95 o 7 11 0 1684.16 1760.97 118.19 o 9 11 0 283.99 311.78 37.92 o 11 11 0 12.41 18.84 189.43 o 13 11 0 1332.37 1498.06 344.06 o 15 11 0 4169.39 3830.53 155.76 o 17 11 0 3123.20 3304.78 460.45 o 19 11 0 1152.51 1576.29 306.57 o 0 12 0 155.55 218.58 470.32 o 2 12 0 81.32 108.77 82.28 o 4 12 0 513.96 790.17 242.52 o 6 12 0 2022.68 2354.99 163.27 o 8 12 0 3176.16 2685.99 147.40 o 10 12 0 363.53 525.90 195.19 o 12 12 0 1429.94 2024.17 170.05 o 14 12 0 3308.32 3021.31 252.10 o 16 12 0 559.44 552.81 175.78 o 1 13 0 301.03 383.64 268.66 o 3 13 0 1506.99 1733.76 129.92 o 5 13 0 837.60 1029.48 153.97 o 7 13 0 18.44 53.31 129.40 o 9 13 0 1503.63 1791.21 183.60 o 11 13 0 1137.26 1240.58 294.33 o -35 1 1 413.68 599.99 357.46 o -33 1 1 56.90 140.26 92.27 o -31 1 1 1269.93 1442.43 338.14 o -29 1 1 4921.96 4780.09 239.21 o -27 1 1 1352.30 1342.05 70.15 o -25 1 1 2249.78 2335.67 104.71 o -23 1 1 1287.67 1441.20 92.82 o -21 1 1 16658.78 15113.62 708.94 o -19 1 1 53448.73 50862.86 282.67 o -17 1 1 34185.49 32469.67 361.65 o -15 1 1 318.67 536.29 221.19 o -13 1 1 969.35 1282.59 194.40 o -11 1 1 4172.07 4388.53 98.54 o -9 1 1 23172.00 22941.32 859.09 o -7 1 1 94357.85 95471.45 626.81 o -5 1 1 18373.08 17742.19 214.54 o -3 1 1 2291.22 2761.28 129.79 o -1 1 1 87621.89 85252.74 1229.03 o 1 1 1 77942.59 74188.66 659.49 o 3 1 1 100365.83 100662.12 968.55 o 5 1 1 27434.26 26571.52 410.69 o 7 1 1 244.52 324.50 70.38 o 9 1 1 11.02 179.41 104.56 o 11 1 1 28214.57 28264.73 186.33 o 13 1 1 59264.40 56454.36 341.31 o 15 1 1 7917.42 8669.17 351.22 o 17 1 1 1054.59 1080.70 78.44 o 19 1 1 13691.22 12659.30 552.87 o 21 1 1 13656.12 12862.85 361.86 o 23 1 1 1675.12 1874.74 90.37 o 25 1 1 492.81 474.77 72.41 o 27 1 1 4045.27 4225.27 163.35 o 29 1 1 993.97 1258.42 166.88 o 31 1 1 141.78 328.76 116.29 o 33 1 1 686.00 711.98 91.15 o -34 2 1 95.31 202.14 342.35 o -32 2 1 12.72 54.56 79.20 o -30 2 1 7.65 10.97 31.04 o -28 2 1 464.15 503.64 86.74 o -26 2 1 1087.82 1190.78 128.86 o -24 2 1 774.53 804.65 64.75 o -22 2 1 2059.77 2418.49 116.92 o -20 2 1 11682.80 11244.79 124.58 o -18 2 1 3166.09 3533.13 116.24 o -16 2 1 9353.02 9825.80 438.20 o -14 2 1 4113.86 4164.40 121.17 o -12 2 1 494.23 646.99 139.19 o -10 2 1 15984.29 15635.93 430.90 o -8 2 1 44991.47 45419.11 220.28 o -6 2 1 40574.74 40759.98 323.88 o -4 2 1 15432.60 17230.92 267.90 o -2 2 1 43643.43 41634.58 296.70 o 0 2 1 27.34 60.52 38.94 o 2 2 1 66146.64 62893.85 513.28 o 4 2 1 45204.61 44237.82 274.04 o 6 2 1 5967.87 6107.09 145.34 o 8 2 1 29254.00 29284.60 152.14 o 10 2 1 23523.84 22956.26 746.03 o 12 2 1 24698.13 23236.45 999.61 o 14 2 1 114.17 413.41 213.82 o 16 2 1 641.98 670.29 167.49 o 18 2 1 2378.42 2145.14 116.34 o 20 2 1 105.16 96.25 30.70 o 22 2 1 2701.46 2598.96 179.16 o 24 2 1 211.27 413.20 185.42 o 26 2 1 2.09 79.83 73.86 o 28 2 1 140.14 168.21 55.43 o 30 2 1 1657.37 1786.82 181.38 o 32 2 1 1511.05 1535.89 140.30 o -33 3 1 156.43 353.16 194.76 o -31 3 1 657.74 651.62 167.46 o -29 3 1 938.54 928.46 96.06 o -27 3 1 74.74 132.50 125.71 o -25 3 1 5975.46 5864.59 186.27 o -23 3 1 9614.44 8693.65 318.88 o -21 3 1 1959.71 2128.65 233.22 o -19 3 1 1760.12 1771.03 289.54 o -17 3 1 1487.42 1372.06 36.56 o -15 3 1 762.75 1098.56 164.00 o -13 3 1 28088.88 27223.89 632.02 o -11 3 1 55090.82 51947.15 249.71 o -9 3 1 4878.29 5028.58 122.14 o -7 3 1 12232.66 12750.13 475.87 o -5 3 1 34101.39 33324.30 222.56 o -3 3 1 459.41 503.82 76.81 o -1 3 1 63.43 242.73 95.11 o 1 3 1 18558.68 20420.98 229.14 o 3 3 1 3905.34 4311.66 188.57 o 5 3 1 44728.01 44441.97 292.05 o 7 3 1 110354.16 105756.56 1617.93 o 9 3 1 99119.22 95570.31 1069.70 o 11 3 1 12354.54 11609.36 382.25 o 13 3 1 197.57 476.48 169.89 o 15 3 1 498.35 623.53 116.03 o 17 3 1 169.90 186.91 17.36 o 19 3 1 3224.20 3000.84 122.42 o 21 3 1 60.71 120.10 86.50 o 23 3 1 5.39 27.01 162.67 o 25 3 1 1524.31 2098.93 209.04 o 27 3 1 3382.37 2981.16 177.40 o 29 3 1 1615.03 1548.96 288.11 o 31 3 1 59.21 92.71 77.80 o -32 4 1 2886.93 2959.45 251.14 o -30 4 1 68.26 162.03 127.54 o -28 4 1 1034.24 1019.28 236.66 o -26 4 1 92.61 117.34 169.83 o -24 4 1 4769.52 4458.36 96.16 o -22 4 1 6707.48 6323.48 152.73 o -20 4 1 104.53 121.70 36.73 o -18 4 1 1829.21 1639.99 255.38 o -16 4 1 11649.97 10826.40 89.10 o -14 4 1 12523.83 12465.53 875.88 o -12 4 1 6547.61 6473.45 180.72 o -10 4 1 2053.25 2259.47 206.78 o -8 4 1 10974.28 11547.53 546.35 o -6 4 1 11453.12 11484.36 187.53 o -4 4 1 1078.04 1296.07 97.15 o -2 4 1 6136.58 6076.03 192.23 o 0 4 1 17869.36 18384.62 246.72 o 2 4 1 3127.49 3292.14 73.01 o 4 4 1 4050.50 4075.34 194.73 o 6 4 1 29031.56 28583.32 265.81 o 8 4 1 3147.54 3516.55 133.36 o 10 4 1 1431.63 1532.70 191.43 o 12 4 1 2291.22 2196.27 139.64 o 14 4 1 12977.98 14488.62 403.68 o 16 4 1 41964.87 38486.18 95.70 o 18 4 1 12485.25 13008.20 387.82 o 20 4 1 19.21 84.68 39.93 o 22 4 1 25.35 70.88 51.94 o 24 4 1 851.37 1176.36 244.74 o 26 4 1 7.29 64.35 81.31 o 28 4 1 1161.62 1505.52 278.74 o 30 4 1 1235.33 1330.81 277.90 o 32 4 1 7.27 155.91 133.82 o -31 5 1 188.26 427.28 126.48 o -29 5 1 197.75 474.81 226.74 o -27 5 1 26.35 39.20 77.12 o -25 5 1 63.22 70.66 17.38 o -23 5 1 14.52 37.54 33.84 o -21 5 1 3243.52 3406.83 256.43 o -19 5 1 5097.31 5638.22 240.33 o -17 5 1 1572.75 2133.49 164.91 o -15 5 1 1872.87 1966.83 79.22 o -13 5 1 6.06 160.35 50.60 o -11 5 1 9315.28 9137.07 143.50 o -9 5 1 5682.24 6097.29 173.65 o -7 5 1 2831.02 3081.97 108.21 o -5 5 1 27565.58 29910.09 252.66 o -3 5 1 5433.07 5252.15 113.87 o -1 5 1 3062.68 3319.79 160.94 o 1 5 1 7394.85 7467.54 145.32 o 3 5 1 5922.98 6588.82 232.35 o 5 5 1 80.86 220.37 128.88 o 7 5 1 1243.97 1231.69 92.69 o 9 5 1 1177.19 1292.43 242.08 o 11 5 1 5454.94 5707.25 142.76 o 13 5 1 866.54 904.47 123.89 o 15 5 1 3635.83 3674.52 166.01 o 17 5 1 1379.67 1399.66 98.68 o 19 5 1 138.81 281.99 68.58 o 21 5 1 2310.45 2241.73 227.88 o 23 5 1 1612.41 1541.92 169.99 o 25 5 1 255.03 452.48 199.42 o 27 5 1 550.52 663.40 210.99 o 29 5 1 196.64 270.58 143.03 o 31 5 1 1208.81 1382.32 201.02 o -30 6 1 148.02 197.14 27.63 o -28 6 1 488.43 601.41 237.65 o -26 6 1 1112.00 934.37 56.61 o -24 6 1 954.94 838.27 147.92 o -22 6 1 53.81 220.25 101.50 o -20 6 1 122.96 262.15 48.90 o -18 6 1 1080.68 1248.33 228.94 o -16 6 1 142.37 149.02 28.76 o -14 6 1 6322.19 6545.74 123.51 o -12 6 1 10905.63 10862.61 344.16 o -10 6 1 13305.89 12921.65 438.07 o -8 6 1 22486.48 21470.84 428.40 o -6 6 1 11105.39 10952.26 767.62 o -4 6 1 8295.77 8292.65 112.39 o -2 6 1 47.74 53.59 15.55 o 0 6 1 710.22 974.98 295.02 o 2 6 1 10652.52 10590.25 146.92 o 4 6 1 21636.86 20207.73 259.35 o 6 6 1 3698.85 3323.91 173.06 o 8 6 1 17345.32 17953.54 415.05 o 10 6 1 6892.66 6714.04 93.59 o 12 6 1 2429.00 2577.45 218.72 o 14 6 1 3192.97 3554.25 154.68 o 16 6 1 8148.96 7342.44 328.50 o 18 6 1 9787.92 9056.02 202.16 o 20 6 1 733.94 859.16 164.58 o 22 6 1 21.97 24.57 49.82 o 24 6 1 12.88 28.90 48.80 o 26 6 1 1505.86 1407.69 86.57 o 28 6 1 126.00 161.49 46.60 o 30 6 1 79.36 160.18 211.74 o -29 7 1 116.11 206.10 154.98 o -27 7 1 0.72 76.88 84.07 o -25 7 1 20.90 36.33 80.30 o -23 7 1 40.73 48.96 15.77 o -21 7 1 661.18 771.07 99.30 o -19 7 1 769.15 841.11 98.46 o -17 7 1 356.27 532.41 169.96 o -15 7 1 172.08 285.91 79.21 o -13 7 1 1099.20 1473.89 87.84 o -11 7 1 696.19 801.16 89.25 o -9 7 1 8528.81 8384.64 162.11 o -7 7 1 193.22 219.25 51.06 o -5 7 1 1556.93 1940.39 185.14 o -3 7 1 54.52 88.21 36.83 o -1 7 1 4938.16 5144.57 159.68 o 1 7 1 1002.52 1205.82 180.02 o 3 7 1 216.85 277.16 45.60 o 5 7 1 715.40 839.41 71.71 o 7 7 1 444.49 591.30 112.42 o 9 7 1 2191.49 2066.71 124.40 o 11 7 1 976.92 972.12 97.98 o 13 7 1 317.55 602.80 115.89 o 15 7 1 805.28 1035.84 216.98 o 17 7 1 797.85 734.06 129.14 o 19 7 1 1274.79 1350.49 153.89 o 21 7 1 530.27 629.43 81.24 o 23 7 1 73.83 246.33 245.38 o 25 7 1 331.68 714.23 255.71 o 27 7 1 135.55 196.83 101.17 o 29 7 1 19.65 39.58 143.48 o -28 8 1 1619.96 1682.18 382.91 o -26 8 1 3218.91 3331.41 202.25 o -24 8 1 657.82 723.79 154.77 o -22 8 1 1410.99 1683.93 140.69 o -20 8 1 1039.41 1677.10 196.35 o -18 8 1 166.30 242.63 72.41 o -16 8 1 405.42 453.14 59.01 o -14 8 1 398.54 552.91 85.50 o -12 8 1 2207.81 2277.37 235.81 o -10 8 1 45603.70 42865.51 704.25 o -8 8 1 84491.09 78791.07 796.45 o -6 8 1 25834.88 25441.34 619.75 o -4 8 1 1067.72 1066.30 52.38 o -2 8 1 0.54 5.49 15.95 o 0 8 1 2775.04 2755.56 101.33 o 2 8 1 16441.35 15952.19 95.04 o 4 8 1 12015.41 11763.22 363.17 o 6 8 1 53.49 68.31 45.54 o 8 8 1 2579.60 2738.45 154.78 o 10 8 1 7571.33 7371.66 105.93 o 12 8 1 3503.11 3478.08 167.16 o 14 8 1 8595.15 7757.08 133.97 o 16 8 1 4463.21 4409.03 74.57 o 18 8 1 1296.70 1415.69 189.36 o 20 8 1 2146.31 2184.66 183.12 o 22 8 1 3574.73 3649.00 162.31 o 24 8 1 2102.50 2603.33 168.55 o 26 8 1 446.82 621.01 208.29 o -25 9 1 356.06 543.59 271.44 o -23 9 1 188.72 184.94 41.66 o -21 9 1 1651.71 1602.61 137.66 o -19 9 1 3546.31 3692.78 167.54 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