# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2010src0792ra _shelx_title ' 2010src0792ra in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 362.27 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7701 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 19.6228 _cell_length_b 4.0710 _cell_length_c 32.9795 _cell_angle_alpha 90.000 _cell_angle_beta 101.698 _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 93104.88 94462.32 3586.75 o 6 0 0 11958.39 11173.80 424.69 o 8 0 0 1024.76 1244.59 171.06 o 10 0 0 50686.29 57456.20 2498.07 o 14 0 0 16284.31 16267.82 1178.72 o 16 0 0 5853.02 6169.66 432.07 o 18 0 0 8115.55 9457.16 1304.57 o 20 0 0 241.39 1507.88 418.63 o 22 0 0 1077.34 996.56 579.33 o 24 0 0 899.61 1101.39 331.08 o 1 1 0 4694.09 4638.78 144.46 o 3 1 0 322.10 374.62 35.87 o 5 1 0 15112.86 15604.86 379.25 o 7 1 0 0.50 206.51 99.14 o 9 1 0 4664.03 4428.67 181.62 o 11 1 0 421.21 437.71 82.33 o 13 1 0 1562.97 1704.72 138.14 o 15 1 0 19.75 53.67 154.89 o 17 1 0 440.92 722.22 176.28 o 19 1 0 259.50 300.39 197.53 o 21 1 0 124.84 494.96 204.53 o 23 1 0 44.90 115.11 230.75 o 0 2 0 17629.77 18467.77 700.28 o 2 2 0 15.95 44.38 32.08 o 4 2 0 10638.50 10185.09 364.33 o 6 2 0 54.95 102.92 56.52 o 8 2 0 2041.00 1790.53 113.83 o 10 2 0 4575.82 4669.85 230.31 o 12 2 0 7.70 130.46 153.14 o 14 2 0 7978.88 8738.01 430.40 o 16 2 0 1318.39 899.51 149.41 o 18 2 0 1400.63 958.21 197.37 o 20 2 0 2290.13 1387.88 393.67 o 22 2 0 475.31 125.28 269.31 o 1 3 0 6399.50 6535.52 269.02 o 3 3 0 944.55 932.36 89.19 o 5 3 0 8731.70 8817.45 596.70 o 7 3 0 62.73 -80.46 69.96 o 9 3 0 1416.22 1859.29 293.79 o 11 3 0 1731.85 1447.23 197.76 o 15 3 0 1599.26 2813.53 389.99 o 19 3 0 323.79 88.50 311.58 o 0 4 0 1026.92 1440.49 258.11 o 2 4 0 174.56 405.16 240.55 o 4 4 0 16.30 95.04 349.08 o 6 4 0 26.24 -51.14 409.63 o 8 4 0 63.31 -584.99 389.99 o 10 4 0 81.95 228.13 225.54 o 12 4 0 15.68 538.21 169.29 o 14 4 0 70.32 114.27 298.90 o 16 4 0 112.13 -546.13 364.08 o 1 5 0 775.35 549.26 389.86 o 3 5 0 132.09 -115.09 425.04 o 5 5 0 3075.40 2727.35 662.58 o 7 5 0 305.72 102.00 516.54 o -23 1 1 485.11 121.97 347.29 o -21 1 1 245.69 142.60 163.85 o -19 1 1 3836.88 3925.34 298.10 o -17 1 1 8.86 -165.84 150.64 o -15 1 1 3438.48 3252.70 223.57 o -13 1 1 8717.51 8820.86 642.61 o -11 1 1 5024.96 4933.85 255.83 o -9 1 1 13601.64 14346.36 483.84 o -7 1 1 4848.95 5174.75 198.30 o -5 1 1 86508.63 86054.45 2212.78 o -3 1 1 2118.68 1927.14 93.62 o -1 1 1 83203.57 81098.69 1746.44 o 1 1 1 2494.89 2382.65 74.69 o 3 1 1 959.22 1095.22 46.11 o 5 1 1 33087.17 33489.40 768.26 o 7 1 1 735.83 570.77 78.85 o 9 1 1 31212.51 32263.39 842.53 o 11 1 1 3252.12 3743.83 214.34 o 13 1 1 4019.08 4214.37 242.84 o 15 1 1 9930.35 9329.07 523.15 o 17 1 1 3163.14 3466.89 316.14 o 19 1 1 3403.78 2312.00 458.17 o 21 1 1 1077.61 740.60 221.25 o 23 1 1 704.58 675.26 198.75 o -22 2 1 401.52 579.20 244.35 o -20 2 1 169.25 581.40 240.06 o -18 2 1 2970.17 2985.14 525.00 o -16 2 1 1562.82 1250.41 185.38 o -14 2 1 3143.11 3275.94 218.28 o -12 2 1 391.22 826.96 125.35 o -10 2 1 3654.29 4227.54 211.43 o -8 2 1 9444.10 10789.44 393.64 o -6 2 1 15571.46 17575.35 775.21 o -4 2 1 19601.54 19963.22 660.90 o -2 2 1 6870.55 6963.45 184.42 o 0 2 1 19885.24 20982.08 563.44 o 2 2 1 556.41 584.78 44.41 o 4 2 1 6695.60 7079.50 228.69 o 6 2 1 8314.20 8052.84 321.11 o 8 2 1 2171.73 2205.24 136.65 o 10 2 1 8644.96 9336.61 417.42 o 12 2 1 1399.65 1707.12 165.61 o 14 2 1 3408.33 2140.43 310.77 o 16 2 1 4.88 263.41 155.01 o 18 2 1 1828.47 1446.27 319.10 o 20 2 1 195.74 394.93 221.30 o 22 2 1 696.77 1294.47 402.95 o -17 3 1 0.46 377.72 354.40 o -15 3 1 1816.89 3305.12 448.08 o -11 3 1 607.98 590.76 189.53 o -9 3 1 930.49 1395.99 168.11 o -7 3 1 27.39 128.99 87.76 o -5 3 1 3752.31 3784.81 212.73 o -3 3 1 10.30 -80.72 53.81 o -1 3 1 4920.70 5000.46 243.53 o 1 3 1 39.00 174.23 64.58 o 3 3 1 1011.32 1196.78 134.12 o 5 3 1 925.72 821.34 89.15 o 7 3 1 47.85 323.75 95.63 o 9 3 1 3249.75 3432.37 288.62 o 17 3 1 506.11 -288.27 300.68 o 19 3 1 360.17 -256.90 326.72 o -16 4 1 566.70 1226.98 363.95 o -14 4 1 2406.28 2835.27 348.13 o -12 4 1 39.73 353.80 186.46 o -10 4 1 771.47 1264.34 219.54 o -8 4 1 3234.68 3975.19 670.90 o -6 4 1 3320.52 2493.09 539.99 o -4 4 1 2273.34 1943.01 475.08 o -2 4 1 443.20 749.53 245.70 o 0 4 1 3328.24 3006.95 215.55 o 2 4 1 235.58 823.01 269.65 o 4 4 1 3631.83 4609.95 847.21 o 6 4 1 802.81 633.12 457.08 o 8 4 1 214.28 209.86 330.68 o 10 4 1 4087.35 4404.32 436.22 o 12 4 1 24.27 -320.93 213.95 o 14 4 1 1892.37 1631.01 442.35 o -7 5 1 216.38 1113.39 453.95 o -5 5 1 238.88 -39.27 481.90 o -3 5 1 23.10 173.01 260.51 o -1 5 1 74.02 84.82 282.95 o 1 5 1 40.21 -401.16 267.44 o 3 5 1 3.70 -457.22 380.31 o 5 5 1 176.88 527.43 624.87 o 7 5 1 0.07 637.49 524.85 o -24 0 2 1801.43 845.18 246.72 o -22 0 2 222.94 885.80 491.72 o -20 0 2 10611.70 10747.41 714.35 o -18 0 2 690.53 1583.39 250.93 o -16 0 2 154.74 352.90 191.35 o -14 0 2 17197.25 19100.08 1152.82 o -12 0 2 3928.35 3622.15 302.12 o -10 0 2 25163.30 25788.73 1341.67 o -8 0 2 3708.87 3788.92 302.02 o -6 0 2 50480.46 51709.08 1701.41 o -4 0 2 69271.57 68636.14 2575.38 o 4 0 2 131238.44 136192.81 5944.08 o 6 0 2 16763.84 16865.99 803.75 o 8 0 2 43841.80 46619.45 1953.74 o 10 0 2 23244.04 24233.10 1262.29 o 12 0 2 6234.77 2976.49 365.86 o 16 0 2 3652.43 4733.38 580.90 o 18 0 2 1832.06 2951.67 415.36 o 20 0 2 391.54 696.01 285.47 o 22 0 2 998.67 2041.14 307.48 o -23 1 2 96.51 -81.14 256.36 o -21 1 2 3.02 -204.69 158.19 o -19 1 2 146.47 78.01 168.13 o -17 1 2 8.80 29.50 168.06 o -15 1 2 1235.24 1817.00 195.67 o -13 1 2 1895.98 2211.94 191.60 o -11 1 2 4022.02 4570.03 249.51 o -9 1 2 9379.14 9838.29 368.10 o -7 1 2 11.12 36.75 48.81 o -5 1 2 10024.18 10869.49 322.49 o -3 1 2 53988.53 53736.72 1359.83 o -1 1 2 7720.70 7663.69 229.38 o 1 1 2 38059.86 39469.36 925.02 o 3 1 2 3921.33 3969.31 112.18 o 5 1 2 7826.17 8105.44 214.21 o 7 1 2 1.54 67.26 62.42 o 9 1 2 98.55 22.17 63.93 o 11 1 2 64.86 36.70 88.05 o 15 1 2 1649.21 1851.26 200.98 o 17 1 2 3335.89 3450.62 279.23 o 19 1 2 29.32 -217.27 144.85 o 21 1 2 7.15 -8.90 132.84 o 23 1 2 150.76 -174.77 216.06 o -22 2 2 387.71 292.72 222.97 o -20 2 2 1231.26 828.01 210.70 o -18 2 2 507.07 707.44 155.47 o -16 2 2 1061.01 1115.38 170.64 o -14 2 2 672.98 1163.86 185.00 o -12 2 2 50.24 113.78 87.72 o -10 2 2 14375.17 13999.74 593.64 o -8 2 2 223.49 453.48 77.72 o -6 2 2 18024.96 18031.95 669.83 o -4 2 2 123.00 419.33 49.85 o -2 2 2 106.45 -6.98 37.09 o 0 2 2 10232.33 9511.80 293.16 o 2 2 2 145.02 130.47 37.58 o 4 2 2 11982.11 11626.94 379.89 o 6 2 2 1267.74 1252.81 79.78 o 8 2 2 9679.30 9724.84 510.02 o 10 2 2 4992.27 5111.47 214.24 o 12 2 2 2824.68 2782.06 166.42 o 14 2 2 1874.98 1624.80 201.95 o 18 2 2 1872.47 1795.62 401.24 o 20 2 2 1430.56 1441.32 385.15 o 22 2 2 145.40 3.52 213.68 o -15 3 2 4555.39 4712.63 626.03 o -13 3 2 423.70 76.49 123.96 o -11 3 2 1816.59 1846.16 267.23 o -9 3 2 3488.23 4164.39 393.72 o -7 3 2 399.98 213.56 137.09 o -5 3 2 6410.96 6194.04 482.84 o -3 3 2 1474.39 1428.16 98.42 o -1 3 2 15634.54 15293.46 674.66 o 1 3 2 5209.91 5615.72 264.90 o 3 3 2 12262.41 12521.13 469.54 o 5 3 2 3373.13 3203.75 168.84 o 7 3 2 127.36 -81.83 129.26 o 9 3 2 6552.27 5915.42 544.76 o 11 3 2 5015.58 4686.66 423.37 o 13 3 2 7181.57 7109.86 754.62 o 17 3 2 422.63 703.49 322.49 o 19 3 2 438.73 726.12 319.36 o -16 4 2 26.16 427.49 564.40 o -14 4 2 64.86 612.94 264.81 o -12 4 2 176.43 158.18 235.09 o -10 4 2 392.69 301.63 207.81 o -8 4 2 504.27 48.27 418.76 o -6 4 2 356.44 345.95 364.90 o -4 4 2 341.90 837.12 383.04 o -2 4 2 312.52 700.90 292.16 o 0 4 2 126.61 66.67 116.53 o 2 4 2 17.49 864.34 334.83 o 4 4 2 5.66 -58.02 177.08 o 8 4 2 33.81 549.86 201.41 o 10 4 2 532.56 915.13 442.35 o 12 4 2 68.76 362.72 273.95 o 14 4 2 181.15 -48.82 260.99 o 16 4 2 46.88 -318.27 242.45 o -7 5 2 186.56 1601.42 555.67 o -5 5 2 2045.30 1349.02 507.13 o -3 5 2 335.86 -35.23 242.11 o -1 5 2 2006.24 1628.87 551.51 o 1 5 2 905.67 472.27 311.98 o 3 5 2 606.74 657.53 424.22 o 5 5 2 1584.98 1255.20 500.17 o 7 5 2 54.70 -84.54 412.90 o -23 1 3 1564.33 2692.22 280.46 o -21 1 3 514.54 1534.79 229.83 o -19 1 3 2945.95 2740.81 350.98 o -17 1 3 0.03 -207.26 138.17 o -15 1 3 8741.93 9945.23 462.64 o -13 1 3 71.92 -118.46 107.59 o -11 1 3 4427.97 3717.60 256.59 o -9 1 3 23049.45 22642.20 712.07 o -7 1 3 6493.12 7146.68 219.81 o -5 1 3 77939.56 77369.45 2015.04 o -3 1 3 2553.02 2556.20 115.38 o -1 1 3 67395.20 67802.98 1201.10 o 1 1 3 462.10 551.95 43.49 o 3 1 3 3050.35 2743.44 77.01 o 5 1 3 29388.35 27258.45 639.75 o 7 1 3 315.61 479.36 82.44 o 9 1 3 21676.75 23716.92 784.05 o 11 1 3 645.90 651.00 117.82 o 13 1 3 5286.98 5951.84 372.67 o 15 1 3 2064.96 2870.31 336.47 o 17 1 3 1720.51 1386.17 436.49 o 19 1 3 4938.74 5392.73 455.01 o 21 1 3 21.59 181.74 171.82 o 23 1 3 2113.51 1466.08 300.21 o -22 2 3 128.09 -303.81 539.99 o -20 2 3 1298.23 1161.87 226.41 o -18 2 3 16.25 321.23 174.54 o -16 2 3 1179.49 911.95 229.58 o -14 2 3 3445.74 3665.77 231.11 o -12 2 3 453.16 482.94 100.02 o -10 2 3 12129.58 12088.98 422.19 o -8 2 3 1420.54 1591.39 112.39 o -6 2 3 19074.97 18947.51 618.45 o -4 2 3 8587.83 9103.43 317.36 o -2 2 3 6639.31 6447.23 179.14 o 0 2 3 9224.27 9225.32 261.13 o 2 2 3 406.22 320.65 40.78 o 4 2 3 16329.92 15977.76 568.11 o 6 2 3 576.54 788.83 66.65 o 8 2 3 6873.16 6108.83 263.62 o 10 2 3 2234.81 2782.58 187.15 o 12 2 3 2282.53 2486.75 235.62 o 14 2 3 2247.21 2488.33 314.56 o 16 2 3 89.92 310.57 142.11 o 18 2 3 1806.96 2078.21 380.31 o 20 2 3 927.49 1485.48 317.17 o 22 2 3 2161.95 2066.99 325.66 o -19 3 3 185.94 782.71 328.36 o -17 3 3 0.90 221.31 263.31 o -15 3 3 281.15 146.14 144.50 o -11 3 3 968.72 1292.42 214.94 o -9 3 3 64.41 299.77 203.45 o -7 3 3 417.97 1235.05 148.57 o -5 3 3 649.93 862.93 104.42 o -3 3 3 221.63 200.85 84.68 o -1 3 3 2974.26 2734.62 326.40 o 1 3 3 247.62 287.46 68.70 o 3 3 3 1351.16 885.08 94.54 o 5 3 3 802.91 787.11 119.51 o 7 3 3 226.83 533.31 102.24 o 9 3 3 1331.03 1067.57 161.84 o 11 3 3 85.72 -205.61 137.07 o 13 3 3 67.58 -56.32 173.18 o 15 3 3 239.90 362.45 212.31 o 17 3 3 30.88 -162.81 263.72 o 19 3 3 191.96 228.13 349.08 o -16 4 3 288.20 602.03 271.49 o -14 4 3 2217.70 2120.69 438.26 o -12 4 3 131.16 -281.45 224.18 o -10 4 3 6605.85 6792.00 970.21 o -8 4 3 474.04 327.72 297.81 o -6 4 3 6034.23 6151.89 602.90 o -4 4 3 2178.97 3512.79 518.31 o -2 4 3 2761.88 4031.84 568.63 o 0 4 3 4708.47 4480.85 404.17 o 2 4 3 10.34 117.75 113.88 o 4 4 3 5981.49 5207.76 616.22 o 6 4 3 1321.36 1032.72 183.13 o 8 4 3 3153.93 4090.06 386.04 o 10 4 3 3144.41 3410.55 349.75 o 12 4 3 533.77 122.04 276.95 o 14 4 3 1424.77 2303.27 375.67 o -7 5 3 88.14 1651.33 476.99 o -5 5 3 408.03 1265.84 529.63 o -3 5 3 4.64 -114.81 397.63 o -1 5 3 587.89 -67.67 251.40 o 1 5 3 8.85 -178.58 223.29 o 3 5 3 185.27 -356.04 406.22 o 5 5 3 14.94 498.81 390.26 o 7 5 3 17.78 -324.27 499.90 o -24 0 4 716.70 692.97 260.11 o -22 0 4 10.17 313.39 231.00 o -20 0 4 1400.34 2338.39 306.83 o -18 0 4 1491.58 2380.16 347.58 o -16 0 4 8430.28 9143.96 721.30 o -14 0 4 12487.58 12334.29 581.42 o -12 0 4 1167.17 1678.69 178.98 o -10 0 4 45797.25 49404.57 2453.98 o -8 0 4 15326.05 16945.66 1001.31 o -6 0 4 19312.85 18760.18 709.70 o -4 0 4 1284.48 1656.54 73.77 o -2 0 4 411.72 344.05 33.83 o 2 0 4 12126.82 12503.71 575.97 o 4 0 4 15603.76 15131.23 801.02 o 6 0 4 60.59 -46.61 79.53 o 8 0 4 11217.89 12337.45 700.65 o 10 0 4 2993.04 1937.47 391.49 o 12 0 4 8811.66 7531.98 845.10 o 14 0 4 28393.73 32832.10 3310.43 o 16 0 4 4371.20 4900.95 677.99 o 18 0 4 3688.02 5167.67 760.62 o 20 0 4 19.90 398.01 253.95 o 22 0 4 417.07 717.71 527.78 o 24 0 4 942.97 671.76 254.12 o -23 1 4 189.83 389.80 168.39 o -21 1 4 130.61 159.38 147.13 o -19 1 4 254.71 636.54 171.21 o -17 1 4 598.47 736.79 177.62 o -15 1 4 1635.29 2029.29 164.24 o -13 1 4 1211.26 1867.19 134.35 o -11 1 4 718.83 939.60 94.91 o -9 1 4 9559.20 9839.12 342.87 o -7 1 4 4340.87 4641.00 150.29 o -5 1 4 1180.35 1199.99 67.15 o -3 1 4 1374.31 1368.84 67.07 o -1 1 4 672.14 645.62 41.04 o 1 1 4 63657.61 64236.64 1624.85 o 3 1 4 20940.87 19773.94 635.58 o 5 1 4 2541.69 2659.99 95.03 o 7 1 4 152.77 72.17 70.86 o 9 1 4 2120.21 2317.61 151.80 o 11 1 4 243.54 158.66 108.86 o 13 1 4 4849.79 4405.04 325.75 o 15 1 4 63.18 377.01 158.25 o 17 1 4 812.55 1056.60 184.26 o 19 1 4 2238.02 1233.08 306.86 o 21 1 4 1610.01 1966.47 235.82 o 23 1 4 517.57 98.86 309.58 o -22 2 4 35.18 -100.13 313.22 o -20 2 4 792.02 1057.38 154.86 o -18 2 4 401.88 806.33 136.40 o -16 2 4 149.27 211.31 157.50 o -14 2 4 8390.74 8959.96 409.26 o -12 2 4 1683.39 1351.84 134.72 o -10 2 4 10308.43 11132.17 526.59 o -8 2 4 121.48 105.24 54.28 o -6 2 4 16941.74 18069.85 604.40 o -4 2 4 2131.79 1970.95 104.08 o -2 2 4 17886.00 18057.34 459.21 o 0 2 4 13585.82 13970.37 404.57 o 2 2 4 2151.21 2498.47 105.43 o 4 2 4 26795.29 27377.99 934.85 o 6 2 4 1357.70 1335.96 90.02 o 8 2 4 2324.63 1512.45 162.39 o 10 2 4 2415.83 2413.63 161.91 o 12 2 4 196.63 384.25 127.69 o 14 2 4 6922.29 6583.82 562.32 o 16 2 4 72.42 49.30 213.49 o 18 2 4 622.29 1853.96 339.27 o 20 2 4 5.46 -292.23 194.82 o 22 2 4 14.26 204.00 329.45 o -19 3 4 1517.28 2624.81 446.72 o -17 3 4 802.03 1162.20 355.36 o -15 3 4 3871.55 4533.46 453.40 o -13 3 4 1756.71 2180.68 469.22 o -11 3 4 10292.91 10470.84 786.95 o -9 3 4 10125.29 10849.38 553.58 o -7 3 4 11682.74 11789.13 671.65 o -5 3 4 7001.18 7102.04 269.27 o -3 3 4 62.06 -60.10 118.84 o -1 3 4 8507.02 8292.20 380.76 o 1 3 4 2060.84 2240.13 153.13 o 3 3 4 4306.32 4846.55 322.35 o 5 3 4 10888.48 11284.55 615.18 o 7 3 4 2677.02 3219.88 265.29 o 9 3 4 12759.38 7800.66 1233.66 o 17 3 4 625.15 1185.39 358.22 o 19 3 4 2439.11 1994.14 483.54 o -16 4 4 62.98 -321.95 294.68 o -14 4 4 219.45 -386.17 272.99 o -12 4 4 1223.27 796.21 297.68 o -10 4 4 0.74 268.49 235.36 o -8 4 4 1268.74 1288.07 308.18 o -6 4 4 211.08 -109.46 143.34 o -4 4 4 81.64 145.45 134.21 o -2 4 4 67.02 156.74 136.07 o 0 4 4 208.15 226.53 177.51 o 2 4 4 241.63 356.61 114.04 o 4 4 4 43.16 223.56 255.20 o 6 4 4 214.15 234.95 188.72 o 8 4 4 638.89 656.86 179.72 o 10 4 4 21.20 176.48 174.21 o 12 4 4 133.48 242.45 249.40 o 14 4 4 0.54 -66.00 324.54 o -7 5 4 1208.85 1827.51 571.76 o -3 5 4 76.61 471.31 531.67 o -1 5 4 1134.50 168.13 494.58 o 1 5 4 1383.28 563.52 321.79 o 3 5 4 3111.03 2440.19 633.46 o 5 5 4 984.22 814.07 320.15 o 7 5 4 305.11 370.46 306.47 o -23 1 5 242.47 355.53 218.26 o -21 1 5 1901.86 1900.77 283.15 o -19 1 5 2917.31 2700.57 272.54 o -17 1 5 145.61 313.55 129.79 o -15 1 5 25291.01 25600.55 1171.22 o -13 1 5 3690.19 3600.53 215.46 o -11 1 5 24096.76 23043.50 929.08 o -9 1 5 4872.97 4566.06 152.90 o -7 1 5 10451.90 9962.62 250.17 o -5 1 5 28698.12 27409.63 627.49 o -3 1 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