# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_ber1m _shelx_title ' ber1m in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1745.25 _exptl_crystal_F_000 2528.00 _reflns_d_resolution_high 0.8969 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 12.7031 _cell_length_b 4.0305 _cell_length_c 28.9251 _cell_angle_alpha 90.000 _cell_angle_beta 102.484 _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 3369.54 3568.73 961.33 o 3 0 0 3538.40 3469.90 831.20 o 4 0 0 18142.16 15494.74 2876.96 o 5 0 0 637.09 278.14 582.81 o 6 0 0 15156.24 15109.93 1713.03 o 7 0 0 3079.59 3480.14 851.31 o 8 0 0 16757.66 16190.52 1980.53 o 9 0 0 5945.11 6930.53 1441.65 o 10 0 0 205.94 1611.12 1326.28 o 11 0 0 4962.87 6711.54 2011.68 o 1 1 0 27.60 166.93 255.45 o 2 1 0 23131.16 26612.03 626.69 o 3 1 0 136802.81 151037.06 4540.17 o 4 1 0 1321.24 1230.31 362.44 o 5 1 0 17735.24 18580.44 1100.35 o 7 1 0 33295.68 30199.81 1759.98 o 8 1 0 6005.08 5651.72 932.34 o 9 1 0 36832.46 36410.30 2036.10 o 10 1 0 118748.72 117656.60 3411.42 o 11 1 0 29030.10 28132.73 1730.15 o 12 1 0 6351.27 7681.50 2483.45 o 13 1 0 24449.73 27545.02 2086.07 o 0 2 0 3045913.25 3519833.50 16152.20 o 1 2 0 5207.45 5611.20 706.55 o 2 2 0 3556.74 3886.26 481.63 o 3 2 0 2712.09 3267.12 476.70 o 4 2 0 16713.67 16563.11 817.73 o 5 2 0 2159.93 2315.12 480.13 o 6 2 0 15086.65 14693.51 1208.98 o 7 2 0 3429.56 2743.27 779.55 o 8 2 0 13722.32 13975.05 1362.00 o 9 2 0 4373.97 8439.08 1395.94 o 10 2 0 134.18 1450.55 873.93 o 11 2 0 3991.18 4866.50 2260.92 o 12 2 0 7415.12 14339.90 2848.40 o 1 3 0 80.21 554.41 602.25 o 2 3 0 12254.09 14781.58 1111.92 o 3 3 0 62705.18 65214.79 1894.92 o 4 3 0 34.66 675.47 651.05 o 5 3 0 17184.28 19032.09 2565.61 o 6 3 0 239177.69 235259.91 8660.75 o 7 3 0 25499.69 24726.56 2416.69 o 8 3 0 3370.65 5613.23 1319.31 o 9 3 0 23440.10 30609.86 6920.71 o 10 3 0 86818.82 89993.38 19693.99 o 0 4 0 1204940.25 1193057.38 50677.64 o 1 4 0 6638.57 7371.21 958.66 o 3 4 0 2050.10 3892.12 823.05 o 4 4 0 11604.91 13433.62 1404.26 o 5 4 0 3468.84 4698.58 1015.82 o 6 4 0 11459.34 13413.08 1572.25 o -13 0 1 84068.32 78161.79 5047.00 o -12 0 1 9407.47 11731.83 2447.84 o -11 0 1 3070.56 4886.78 1646.73 o -10 0 1 12000.91 12657.56 2421.14 o -9 0 1 286590.00 268511.47 8251.45 o -8 0 1 69697.13 68245.24 9444.22 o -7 0 1 113.20 556.59 691.86 o -6 0 1 271973.13 258152.84 21269.50 o -5 0 1 3121.33 3444.02 828.91 o -4 0 1 6087.73 4564.96 936.05 o -2 0 1 336.79 497.78 356.69 o 1 0 1 1132.17 1513.21 364.95 o 4 0 1 34915.50 30960.64 5631.65 o 5 0 1 215.36 502.70 578.15 o 6 0 1 25136.32 22645.26 2935.28 o 7 0 1 42692.99 40156.36 4705.23 o 8 0 1 14677.23 14730.32 1670.87 o 9 0 1 57308.48 49214.96 3605.00 o 10 0 1 19690.96 22208.60 2981.92 o 11 0 1 3878.43 3622.80 1575.52 o 12 0 1 113687.73 106343.12 5794.71 o -13 1 1 228.87 4806.67 1771.35 o -12 1 1 43613.66 40604.41 2390.29 o -11 1 1 7696.99 8631.54 1164.45 o -10 1 1 5089.75 7263.41 2047.29 o -9 1 1 10414.91 8872.57 1256.03 o -8 1 1 3544.87 3821.53 934.81 o -7 1 1 3027.20 2992.02 512.31 o -6 1 1 213849.89 212767.59 7212.47 o -5 1 1 1856.85 1816.33 390.24 o -4 1 1 1298.01 1459.42 362.42 o -2 1 1 45254.51 49181.77 1606.92 o -1 1 1 16962.86 19677.70 567.53 o 0 1 1 2113.40 3005.41 416.62 o 1 1 1 214.33 88.75 246.92 o 2 1 1 1764.85 2565.52 287.60 o 3 1 1 23174.74 24207.75 1228.73 o 4 1 1 2130.53 2175.95 389.51 o 5 1 1 26545.34 25928.30 1156.05 o 6 1 1 7508.38 10407.15 674.60 o 7 1 1 4658.02 5596.56 729.77 o 8 1 1 203.86 1117.75 706.16 o 9 1 1 37936.15 39867.38 1962.48 o 10 1 1 13339.84 14570.90 1504.36 o 11 1 1 17129.89 19505.50 1786.58 o 12 1 1 5684.70 12613.06 2519.05 o 13 1 1 23932.71 25272.61 1894.72 o -12 2 1 6533.92 9467.37 1667.85 o -11 2 1 2601.18 4471.29 1252.82 o -10 2 1 11088.48 14272.90 2235.41 o -9 2 1 206559.95 199971.34 20104.62 o -8 2 1 58696.32 58504.39 3615.09 o -7 2 1 338.86 605.98 598.78 o -6 2 1 187213.83 178600.25 3045.19 o -5 2 1 3897.23 4598.88 554.13 o -4 2 1 2603.98 3864.12 481.45 o -3 2 1 83467.24 91111.73 1552.54 o -2 2 1 218.05 67.41 377.74 o -1 2 1 6.38 145.44 429.98 o 0 2 1 153.43 157.79 462.06 o 1 2 1 96.48 353.12 472.41 o 2 2 1 26698.67 28486.16 895.35 o 3 2 1 14252.70 16501.47 796.72 o 4 2 1 35007.23 34669.93 1140.00 o 5 2 1 462.78 273.27 530.94 o 6 2 1 18802.94 19366.16 1283.13 o 7 2 1 40088.55 39591.80 1721.07 o 8 2 1 18152.89 19492.85 1484.75 o 9 2 1 37820.19 46739.52 5263.78 o 10 2 1 12799.89 15890.69 2578.96 o 11 2 1 2406.48 5458.27 1195.59 o 12 2 1 91633.59 86574.15 4072.59 o -10 3 1 3615.83 7822.15 1980.53 o -9 3 1 4701.71 8408.60 1756.55 o -8 3 1 3986.59 4420.57 1094.49 o -7 3 1 487.57 748.17 1419.75 o -6 3 1 116655.04 107008.44 4829.16 o -5 3 1 1703.88 1599.03 755.92 o -4 3 1 288.10 129.66 616.20 o -3 3 1 943790.69 1025675.31 20478.24 o -2 3 1 37324.16 33475.00 1577.18 o 0 3 1 482.15 1184.36 661.66 o 1 3 1 1825.59 1462.23 592.87 o 2 3 1 655.60 905.01 598.80 o 3 3 1 21107.60 19659.07 1440.83 o 4 3 1 3451.43 3868.80 905.09 o 5 3 1 20364.56 20521.49 1713.04 o 6 3 1 5080.40 8297.38 1235.18 o 7 3 1 2506.00 5001.97 991.82 o 8 3 1 275.13 1330.74 1401.95 o 9 3 1 25330.11 33279.54 3062.46 o 10 3 1 7179.75 8578.20 1913.77 o -6 4 1 89455.00 75308.31 3179.31 o -5 4 1 4101.67 5067.71 886.44 o -4 4 1 50.92 1334.35 657.68 o -3 4 1 39181.58 39901.96 1950.73 o -2 4 1 140.95 1752.02 650.10 o -1 4 1 8.10 1234.12 508.06 o 1 4 1 210.38 1158.03 615.13 o 2 4 1 18397.80 21476.22 1639.83 o 3 4 1 3921.75 7214.29 1075.74 o 6 4 1 9152.05 10546.98 1466.28 o -13 0 2 19180.66 35409.13 3382.47 o -12 0 2 63247.56 60991.30 4308.20 o -11 0 2 155.87 1370.79 1174.96 o -10 0 2 15965.27 13431.97 2412.24 o -9 0 2 275525.59 269765.69 13236.15 o -8 0 2 2114.13 1856.26 1113.21 o -7 0 2 2472.16 1928.38 760.70 o -5 0 2 23803.57 18880.59 2678.95 o -4 0 2 769.51 615.58 538.21 o -3 0 2 9968.05 9153.87 912.13 o -2 0 2 141.97 -216.46 329.33 o -1 0 2 2566.98 2807.39 340.04 o 1 0 2 720.27 680.98 279.01 o 2 0 2 14331.24 11863.07 1901.48 o 4 0 2 43106.30 36657.04 5934.95 o 5 0 2 12095.02 11406.74 1887.14 o 7 0 2 38082.91 32871.60 3363.32 o 8 0 2 12885.50 12870.47 1382.24 o 9 0 2 56568.13 52410.50 3720.72 o 10 0 2 21356.66 19778.55 2973.01 o 11 0 2 9130.34 11153.25 2403.33 o 12 0 2 91893.61 82808.23 5153.82 o 13 0 2 47950.41 45948.20 3978.85 o -13 1 2 9868.96 8687.61 1390.16 o -12 1 2 67610.84 68666.62 3257.85 o -11 1 2 52260.64 49333.11 2268.03 o -10 1 2 4192.30 5427.17 1064.07 o -9 1 2 96536.51 84887.10 4732.04 o -8 1 2 5160.77 5133.32 1030.04 o -7 1 2 9024.66 8548.25 754.85 o -6 1 2 232019.91 236929.97 11921.70 o -5 1 2 58.06 -37.59 338.36 o -4 1 2 351.80 119.50 276.14 o -3 1 2 23904.13 23207.79 1284.46 o -2 1 2 8522.99 10132.01 551.59 o -1 1 2 12388.55 13691.95 527.01 o 0 1 2 56177.96 70810.73 1101.69 o 1 1 2 19833.95 23434.02 657.26 o 2 1 2 2527.59 3332.03 370.17 o 3 1 2 83.39 230.70 246.24 o 4 1 2 39679.25 42429.49 1748.22 o 5 1 2 36487.57 35611.26 1512.38 o 6 1 2 246701.72 263041.28 12120.74 o 7 1 2 14262.64 13344.63 961.60 o 8 1 2 5499.68 5642.34 904.61 o 9 1 2 129540.24 117980.48 3187.69 o 11 1 2 14878.71 17409.18 1912.20 o 12 1 2 62694.22 50143.56 4468.42 o 13 1 2 1360.93 7405.83 1895.96 o -12 2 2 49173.43 48596.08 3119.40 o -11 2 2 72.61 566.96 1018.94 o -10 2 2 10770.03 12528.38 1671.36 o -9 2 2 208584.06 218335.28 13112.00 o -8 2 2 2354.48 2762.27 863.58 o -7 2 2 495.91 1424.29 779.87 o -6 2 2 381754.03 395196.53 6924.49 o -5 2 2 27301.85 25719.98 1139.22 o -4 2 2 1603.85 1947.64 431.03 o -3 2 2 8273.17 8857.91 701.29 o -2 2 2 380.09 939.80 400.67 o 0 2 2 44.65 -164.35 433.15 o 1 2 2 86.65 -143.58 386.07 o 2 2 2 12632.79 13444.74 698.26 o 3 2 2 44253.71 45440.86 1190.24 o 4 2 2 23607.94 22864.46 984.02 o 5 2 2 9974.03 11040.09 1012.98 o 6 2 2 71361.27 74227.30 2937.06 o 7 2 2 26228.31 25775.45 1513.68 o 8 2 2 11028.29 13514.58 1359.78 o 9 2 2 44493.89 44818.19 3501.53 o 10 2 2 16096.63 17936.30 1868.35 o 11 2 2 9169.92 10596.49 1532.52 o 12 2 2 71274.06 65245.15 3557.39 o -10 3 2 1043.54 3878.68 1347.32 o -9 3 2 56515.66 61523.67 9822.52 o -8 3 2 4732.34 7293.65 1446.40 o -7 3 2 3203.53 4266.75 1305.06 o -6 3 2 127411.10 117504.88 7573.84 o -5 3 2 45.41 700.28 699.12 o -4 3 2 61.93 487.17 570.33 o -3 3 2 11380.31 12919.09 1072.06 o -2 3 2 5601.36 4127.67 841.73 o -1 3 2 11528.67 12966.36 1134.90 o 0 3 2 39392.45 41118.94 1541.56 o 1 3 2 19742.62 21569.66 1268.71 o 2 3 2 223.71 703.69 548.82 o 3 3 2 78.86 267.93 662.92 o 4 3 2 28695.19 28981.33 1875.85 o 5 3 2 31635.77 31622.98 1924.00 o 6 3 2 129172.14 124940.50 8040.33 o 7 3 2 5271.97 6487.94 1155.62 o 8 3 2 2199.22 2392.82 965.38 o 9 3 2 75037.17 76422.70 14081.76 o 10 3 2 1289.49 4137.76 2568.01 o -6 4 2 169056.63 152905.03 5072.96 o -5 4 2 22998.37 23460.22 1582.67 o -4 4 2 3617.07 5042.93 924.81 o -3 4 2 5412.15 6814.03 1052.51 o -2 4 2 1001.07 2032.62 609.66 o 0 4 2 174.40 1365.54 561.03 o 1 4 2 1068.43 1796.91 703.26 o 2 4 2 10739.76 11165.36 1274.00 o 3 4 2 18501.43 21967.40 1640.51 o 4 4 2 7889.97 9205.56 1344.50 o 5 4 2 6014.86 6883.01 1228.57 o 6 4 2 37305.93 37338.88 2437.49 o -14 0 3 36677.11 36601.90 3435.88 o -13 0 3 798.66 5901.52 1887.06 o -11 0 3 619.13 2866.20 1433.10 o -10 0 3 2030.96 2415.46 1144.42 o -9 0 3 735.44 4195.83 1753.54 o -8 0 3 17278.59 15621.62 1817.91 o -7 0 3 6989.63 5745.24 1261.92 o -6 0 3 7907.92 8871.06 1775.80 o -5 0 3 2046.17 1963.31 1183.86 o -4 0 3 484.01 3.87 691.55 o -3 0 3 105358.20 100108.34 8473.98 o -2 0 3 15286.13 14008.00 1499.86 o -1 0 3 3025.89 2937.09 336.69 o 0 0 3 63.45 -264.74 264.74 o 2 0 3 10928.54 9357.49 1402.98 o 4 0 3 341.52 468.08 570.51 o 5 0 3 26187.33 22219.17 3652.30 o 6 0 3 10584.56 10066.15 1577.46 o 7 0 3 31655.54 28773.10 3955.90 o 8 0 3 39076.41 34856.71 3818.63 o 9 0 3 13286.35 11607.22 2323.22 o 10 0 3 3488.99 3872.04 1851.46 o 11 0 3 7353.49 7868.70 2171.90 o 12 0 3 25057.45 22609.15 2812.79 o 13 0 3 6198.20 10102.91 2376.63 o -13 1 3 4549.68 7071.34 1237.23 o -12 1 3 129742.13 129920.78 6216.91 o -10 1 3 2526.38 5495.98 1101.07 o -9 1 3 63005.45 58290.40 2335.60 o -8 1 3 10005.25 8093.08 986.93 o -7 1 3 18636.67 15790.86 1057.45 o -6 1 3 84487.86 76636.23 5229.00 o -5 1 3 3964.65 4076.75 447.38 o -4 1 3 6356.85 7506.77 449.30 o -2 1 3 5331.01 6601.28 500.37 o -1 1 3 1339.11 1783.11 291.67 o 0 1 3 22.42 -67.09 240.05 o 1 1 3 102.04 -50.62 275.13 o 2 1 3 46676.72 49072.23 2579.53 o 3 1 3 5793.95 7109.48 613.57 o 4 1 3 33898.31 34895.84 2762.35 o 5 1 3 2088.96 3250.61 581.63 o 6 1 3 37688.68 37033.18 1633.44 o 7 1 3 37426.12 33867.10 1304.12 o 8 1 3 3338.51 2484.78 834.13 o 9 1 3 177299.58 161646.63 3735.92 o 10 1 3 159265.28 142262.39 4891.23 o 11 1 3 14575.58 17722.00 1922.57 o 12 1 3 2450.24 4212.56 983.58 o 13 1 3 36473.46 35750.38 2329.84 o -11 2 3 368.32 2939.45 1209.97 o -10 2 3 1155.06 1740.14 908.12 o -8 2 3 10850.15 11709.33 1529.25 o -7 2 3 4087.21 4732.67 933.64 o -6 2 3 5861.94 7876.41 828.02 o -5 2 3 780.70 1135.35 433.60 o -4 2 3 905.43 1135.71 390.93 o -3 2 3 80948.17 88586.28 2089.23 o -2 2 3 14551.23 15091.34 812.95 o -1 2 3 4121.46 6224.84 595.91 o 0 2 3 52.62 -253.53 387.04 o 1 2 3 14359.78 16134.12 702.98 o 2 2 3 15065.28 16058.98 773.68 o 4 2 3 1306.74 1652.15 658.61 o 5 2 3 14998.31 16028.76 1418.40 o 6 2 3 6624.89 7761.39 998.71 o 7 2 3 28773.05 29344.39 1595.58 o 8 2 3 34735.10 35759.74 2620.96 o 9 2 3 8526.64 8143.66 1427.76 o 10 2 3 1972.70 3292.82 1039.08 o 11 2 3 6402.77 9488.08 1408.05 o 12 2 3 20632.27 25083.70 2723.78 o -10 3 3 547.22 1536.51 1035.14 o -9 3 3 31461.32 39201.32 7797.49 o -8 3 3 12694.79 12284.98 1835.13 o -7 3 3 18522.58 16780.25 2054.73 o -6 3 3 47737.37 42949.36 1872.58 o -5 3 3 1013.34 2732.95 790.40 o -3 3 3 349966.19 349587.63 8307.32 o -2 3 3 88.40 346.94 570.31 o -1 3 3 3466.76 3678.36 724.95 o 0 3 3 23.13 577.94 568.98 o 1 3 3 655.93 387.70 533.99 o 2 3 3 29100.49 27318.71 1465.95 o 3 3 3 2717.53 3876.78 1044.30 o 4 3 3 18902.47 22073.14 1820.50 o 5 3 3 2011.89 2916.15 939.86 o 6 3 3 23767.26 23950.11 1770.83 o 7 3 3 19943.71 19231.88 1768.08 o 8 3 3 4176.51 5306.68 1953.82 o 9 3 3 101477.02 100672.93 18376.61 o -6 4 3 2993.68 6561.54 1211.58 o -5 4 3 59.09 1772.65 778.34 o -4 4 3 1943.57 4498.58 909.16 o -3 4 3 42276.55 38779.39 1737.05 o -2 4 3 11294.91 14252.12 1129.86 o -1 4 3 4817.52 5891.98 852.53 o 0 4 3 44.16 566.86 540.43 o 1 4 3 10179.79 10551.96 1282.51 o 2 4 3 13446.46 14599.44 1401.87 o 3 4 3 388013.88 357239.78 11948.96 o 4 4 3 2362.18 3941.94 976.65 o 5 4 3 5297.21 6075.40 1147.57 o -13 0 4 13231.09 15924.32 2812.79 o -12 0 4 12571.42 14010.55 2483.45 o -11 0 4 7874.26 8963.55 2029.48 o -10 0 4 9026.08 9026.08 1689.47 o -9 0 4 283.15 -155.00 2127.40 o -8 0 4 10140.68 8152.25 1691.24 o -7 0 4 5426.63 6079.41 1279.10 o -5 0 4 11098.46 8214.48 1166.56 o -4 0 4 32736.99 29496.72 1616.94 o -3 0 4 47382.48 41934.17 1630.96 o -2 0 4 575.75 343.91 498.73 o -1 0 4 16557.94 13883.25 1774.31 o 0 0 4 10977.28 10144.75 1272.88 o 2 0 4 5610.14 5010.38 598.71 o 3 0 4 15248.09 13537.46 1761.44 o 5 0 4 32935.74 28736.32 3460.41 o 6 0 4 28856.56 23610.76 3773.28 o 8 0 4 103.85 1117.45 978.56 o 9 0 4 3487.06 4851.18 1700.14 o 10 0 4 11531.37 13147.13 2536.85 o 11 0 4 15004.85 19725.15 3035.32 o 12 0 4 18406.10 20570.77 3106.53 o 13 0 4 30148.67 38960.73 3836.43 o -13 1 4 742.53 2943.16 956.88 o -12 1 4 28933.53 45186.02 3400.28 o -11 1 4 3208.85 4698.19 980.95 o -10 1 4 349.41 1958.25 807.13 o -9 1 4 135522.95 121429.74 8710.84 o -8 1 4 579.53 763.01 673.79 o -7 1 4 302.53 983.54 549.66 o -6 1 4 53853.47 50794.98 2790.59 o -5 1 4 11933.10 10576.63 916.97 o -4 1 4 2002.46 1736.01 344.06 o -3 1 4 110457.66 108647.84 4465.74 o -2 1 4 2942.90 3820.33 362.41 o -1 1 4 24375.01 29737.44 719.17 o 1 1 4 41856.10 47901.29 1718.25 o 2 1 4 21.65 156.91 391.23 o 3 1 4 1472.35 1000.46 448.30 o 4 1 4 15949.25 17159.42 1308.27 o 5 1 4 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