# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' 93SRC125 P121/n1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 469.11 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.8435 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.4560 _cell_length_b 10.9384 _cell_length_c 20.2783 _cell_angle_alpha 90.000 _cell_angle_beta 104.504 _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 21353.22 25292.85 1554.13 o 4 0 0 34244.04 39827.55 2477.28 o 6 0 0 48076.96 50621.39 5479.61 o 8 0 0 8938.34 8041.13 1982.10 o 10 0 0 30197.06 22873.06 4385.69 o 12 0 0 707.14 636.39 393.90 o 2 1 0 66432.91 77542.29 2803.27 o 3 1 0 16844.06 16343.92 3204.87 o 4 1 0 278.68 502.68 146.24 o 5 1 0 1917.47 1762.74 392.49 o 6 1 0 433.95 451.62 164.71 o 7 1 0 9698.19 9626.50 1363.71 o 8 1 0 76419.51 80085.27 7118.00 o 9 1 0 10725.01 9115.29 1540.12 o 10 1 0 402.57 505.69 216.62 o 12 1 0 5493.58 5462.75 1147.65 o 0 2 0 94277.40 113843.39 8586.92 o 1 2 0 20878.98 20462.94 2967.91 o 2 2 0 14436.30 15394.76 1084.65 o 3 2 0 2631.70 3514.30 1407.48 o 4 2 0 52167.83 60038.95 3111.19 o 5 2 0 20997.25 22270.33 1436.99 o 6 2 0 55392.24 59198.77 4971.91 o 7 2 0 1015.63 1050.56 310.98 o 8 2 0 556.33 692.58 224.36 o 9 2 0 7646.94 6993.03 1170.50 o 10 2 0 56966.66 46424.09 9011.40 o 11 2 0 1193.60 1262.38 394.41 o 1 3 0 47749.36 51783.61 3713.36 o 2 3 0 46696.99 54690.92 3901.15 o 3 3 0 170.54 219.61 84.23 o 4 3 0 50804.95 47034.35 9450.42 o 5 3 0 43095.84 46232.79 3351.94 o 6 3 0 1405.83 1348.63 257.00 o 7 3 0 5956.05 5460.32 908.73 o 8 3 0 14503.36 13588.48 1857.41 o 9 3 0 408.64 494.90 217.58 o 10 3 0 1663.00 1419.21 419.66 o 11 3 0 3374.75 3222.23 773.13 o 0 4 0 93585.87 102658.21 9447.15 o 1 4 0 13841.39 11737.74 3328.10 o 2 4 0 83895.23 89108.22 8900.20 o 3 4 0 13311.49 10780.45 2585.03 o 4 4 0 13817.99 14780.63 1582.82 o 5 4 0 13101.82 14128.88 1524.62 o 6 4 0 29941.60 30600.21 2655.98 o 7 4 0 2060.04 1877.12 351.39 o 8 4 0 1338.60 1485.30 536.13 o 9 4 0 10237.98 9837.28 2083.71 o 10 4 0 2402.84 2547.59 907.88 o 11 4 0 477.37 367.62 241.06 o 1 5 0 3061.60 3133.39 549.59 o 2 5 0 11058.23 11457.13 1384.49 o 3 5 0 1849.47 1665.85 354.90 o 4 5 0 40768.78 42516.21 3676.44 o 5 5 0 592.41 637.04 198.18 o 6 5 0 56920.23 59826.90 4654.95 o 7 5 0 3216.61 2840.28 501.58 o 8 5 0 24082.92 27217.49 4355.87 o 9 5 0 3961.49 4075.20 1183.21 o 10 5 0 20495.26 20788.29 4131.34 o 11 5 0 207.44 115.73 182.16 o 0 6 0 3985.16 3683.77 940.33 o 1 6 0 6577.72 5679.46 905.95 o 2 6 0 9006.11 7280.54 1062.85 o 3 6 0 7840.55 7364.17 1098.14 o 4 6 0 75850.10 86293.77 6583.87 o 5 6 0 1684.79 1953.53 422.98 o 6 6 0 21247.09 22576.34 2419.78 o 7 6 0 133.36 111.57 73.74 o 8 6 0 788.00 815.82 406.03 o 9 6 0 1216.11 1194.04 491.91 o 10 6 0 15519.13 14740.02 3291.70 o 1 7 0 67.23 60.48 101.88 o 2 7 0 40280.74 38796.08 5007.62 o 3 7 0 5084.45 5056.17 902.12 o 4 7 0 87303.63 93899.11 11815.83 o 5 7 0 1738.84 1941.36 435.99 o 6 7 0 594.03 543.28 185.07 o 7 7 0 942.64 887.67 249.11 o 8 7 0 1926.85 1855.19 674.30 o 9 7 0 1952.08 1806.60 692.13 o 10 7 0 4274.02 4106.33 1322.86 o 0 8 0 13512.46 11708.77 2398.37 o 1 8 0 11260.03 10023.40 1482.63 o 2 8 0 18743.22 15925.39 2107.04 o 3 8 0 919.36 936.22 273.61 o 4 8 0 12354.94 12042.53 1705.02 o 5 8 0 13487.73 12891.42 1742.15 o 6 8 0 11987.61 11557.48 1624.82 o 7 8 0 2083.05 1864.92 424.63 o 8 8 0 218.40 270.14 244.31 o 9 8 0 0.40 13.47 60.18 o 1 9 0 14750.81 13243.44 1926.31 o 2 9 0 13311.61 13148.14 1915.40 o 3 9 0 2167.36 2285.76 539.10 o 4 9 0 2540.91 2875.76 658.80 o 5 9 0 4645.69 4645.58 882.38 o 6 9 0 12447.50 11448.67 1677.54 o 7 9 0 385.95 395.34 250.39 o 8 9 0 42344.78 40999.22 6532.78 o 9 9 0 253.00 207.01 174.47 o 0 10 0 22135.93 22369.82 4124.87 o 1 10 0 10486.54 10758.51 1727.95 o 2 10 0 368.58 471.36 214.37 o 3 10 0 10795.00 11190.68 1734.23 o 4 10 0 5053.42 5147.32 983.90 o 5 10 0 1890.83 1909.12 511.27 o 6 10 0 14661.07 14241.32 1992.86 o 7 10 0 642.43 631.28 355.13 o 8 10 0 70.40 105.70 154.07 o 1 11 0 1824.92 1831.73 521.79 o 2 11 0 33702.00 33476.15 3998.73 o 3 11 0 16.32 34.17 81.87 o 4 11 0 16769.38 16528.80 2339.38 o 5 11 0 1458.76 1479.26 441.87 o 6 11 0 4147.39 3637.10 779.43 o 0 12 0 26641.47 26400.71 4902.87 o 1 12 0 797.58 818.72 443.88 o 3 12 0 1961.84 1874.46 757.68 o 4 12 0 3416.30 3685.00 1120.21 o -11 0 1 409.00 312.69 294.76 o -9 0 1 5864.76 5741.29 1605.69 o -7 0 1 183458.95 167580.34 16519.78 o -5 0 1 4587.55 4409.88 489.17 o -3 0 1 10894.01 11064.08 3534.53 o 3 0 1 1163.05 1179.01 215.71 o 5 0 1 14330.45 12360.52 1900.58 o 7 0 1 374.38 433.31 212.75 o 9 0 1 55077.03 34046.05 5889.49 o 11 0 1 120.64 163.73 216.41 o -12 1 1 397.07 393.36 222.99 o -11 1 1 800.99 851.64 328.04 o -10 1 1 18.09 99.44 135.71 o -9 1 1 37087.86 32198.39 7762.12 o -8 1 1 11623.78 11998.29 2037.51 o -7 1 1 2637.78 2525.47 520.79 o -6 1 1 2811.07 2864.93 520.65 o -5 1 1 31591.24 27714.41 11006.74 o -4 1 1 25659.33 20046.82 7244.95 o -3 1 1 16997.27 19565.54 1848.72 o -2 1 1 3696.02 4356.89 322.63 o 1 1 1 191289.98 182362.11 6319.24 o 2 1 1 861.13 1109.97 168.83 o 3 1 1 9199.07 9992.13 1635.12 o 4 1 1 10000.33 11917.45 879.88 o 5 1 1 16321.52 17357.64 1426.55 o 6 1 1 863.08 1021.90 229.39 o 7 1 1 64225.59 57831.68 9180.61 o 8 1 1 16440.64 12162.01 1835.41 o 9 1 1 13349.61 12024.14 1855.12 o 10 1 1 1034.65 1044.41 364.20 o 11 1 1 22759.47 22617.17 3148.69 o -12 2 1 8727.96 7628.93 1422.27 o -11 2 1 32050.54 27200.19 3534.21 o -10 2 1 54.44 55.09 147.86 o -9 2 1 16975.10 15551.08 2035.59 o -8 2 1 6057.42 5808.10 998.52 o -7 2 1 23057.18 20908.20 5388.79 o -6 2 1 880.14 1056.44 326.69 o -5 2 1 1449.54 1647.58 352.25 o -4 2 1 14390.90 16559.34 1043.56 o -3 2 1 4873.10 5194.63 484.44 o -2 2 1 20819.09 23097.88 1471.66 o -1 2 1 21744.73 25730.66 2005.93 o 0 2 1 6316.49 7366.96 805.95 o 1 2 1 4.27 57.67 68.69 o 2 2 1 4635.48 3711.46 510.61 o 3 2 1 176487.77 199616.66 7986.93 o 4 2 1 6946.92 7635.10 675.75 o 5 2 1 66335.25 75767.52 3851.10 o 6 2 1 365.05 466.23 135.18 o 7 2 1 14449.92 15099.20 3406.09 o 8 2 1 107.03 201.92 143.80 o 9 2 1 21085.23 16675.41 2347.86 o 10 2 1 5187.30 4788.76 999.01 o 11 2 1 5119.00 5024.52 1077.20 o -11 3 1 10355.86 10311.49 2438.10 o -10 3 1 4559.51 4346.24 1355.61 o -9 3 1 19863.42 20265.33 3400.65 o -8 3 1 8737.32 9198.35 1843.75 o -7 3 1 776.19 723.59 315.29 o -6 3 1 63043.02 70939.06 3266.84 o -5 3 1 55626.81 59118.82 4995.00 o -4 3 1 26.28 246.52 102.32 o -3 3 1 79175.03 82492.11 8263.76 o -2 3 1 99949.32 107530.70 7459.26 o -1 3 1 655.69 910.05 231.00 o 0 3 1 8627.57 6152.04 832.47 o 1 3 1 32214.25 17494.74 6765.55 o 2 3 1 7152.76 7120.76 1164.43 o 3 3 1 11307.12 10563.87 1165.92 o 4 3 1 3502.82 3819.63 564.73 o 5 3 1 11177.60 10732.73 1193.50 o 6 3 1 44489.61 47639.04 3111.27 o 7 3 1 30368.42 32425.47 4712.76 o 8 3 1 1069.71 1070.81 334.82 o 9 3 1 900.49 1084.05 345.89 o 10 3 1 20095.25 18053.25 2577.83 o 11 3 1 18555.12 17785.07 2632.12 o -11 4 1 1814.40 1807.46 786.27 o -10 4 1 14530.11 14217.86 3121.64 o -9 4 1 13304.77 13069.31 2533.88 o -8 4 1 22.74 83.64 100.15 o -7 4 1 42642.14 45150.68 3266.98 o -6 4 1 4506.66 4220.37 630.14 o -5 4 1 41938.19 45450.24 3587.86 o -4 4 1 5861.70 5919.01 820.40 o -3 4 1 55859.84 67306.91 4824.74 o -2 4 1 13382.42 12910.31 1439.32 o -1 4 1 66997.84 72785.21 5156.21 o 0 4 1 1230.37 1185.91 276.23 o 1 4 1 53469.73 59231.84 4478.69 o 2 4 1 74528.80 75278.73 5299.91 o 3 4 1 325.89 335.84 119.24 o 4 4 1 1422.49 1563.17 319.52 o 5 4 1 17331.68 17908.87 1841.78 o 6 4 1 9654.94 9090.59 1119.48 o 7 4 1 21356.88 19753.92 1958.98 o 8 4 1 64.33 152.27 175.66 o 9 4 1 12284.63 12326.73 2433.82 o 10 4 1 5505.12 5304.34 1569.96 o 11 4 1 7672.66 7667.34 2100.62 o -11 5 1 19359.29 18487.46 3827.08 o -10 5 1 249.70 246.04 262.42 o -9 5 1 10148.46 10088.26 2152.89 o -8 5 1 11595.56 11562.21 2285.19 o -7 5 1 13726.77 13057.53 1491.31 o -5 5 1 11254.50 11356.94 1389.29 o -4 5 1 14833.32 16163.06 1793.84 o -3 5 1 19107.66 18952.99 2032.08 o -2 5 1 1585.43 2024.14 404.88 o -1 5 1 37597.60 38596.57 3393.78 o 0 5 1 92.50 127.61 73.25 o 1 5 1 17731.03 19450.80 2081.13 o 2 5 1 2522.91 2263.74 439.70 o 3 5 1 52572.73 56297.37 4587.76 o 4 5 1 8201.09 8785.68 1165.56 o 5 5 1 36739.17 40181.16 3556.32 o 6 5 1 81.56 64.46 47.05 o 7 5 1 35805.85 36816.96 3259.84 o 8 5 1 17051.45 15736.18 2940.68 o 9 5 1 6813.19 7240.20 1746.21 o 10 5 1 519.34 274.82 288.10 o -10 6 1 2686.64 2305.91 866.66 o -9 6 1 4303.60 4393.15 1220.43 o -8 6 1 4057.99 4162.40 1131.69 o -7 6 1 276.92 353.49 133.26 o -6 6 1 836.11 872.73 254.55 o -5 6 1 23201.67 23331.79 2473.14 o -3 6 1 50518.42 55480.94 4687.62 o -2 6 1 4737.77 4837.30 813.20 o -1 6 1 4509.60 4062.10 714.69 o 0 6 1 4907.09 4250.48 743.20 o 1 6 1 3616.12 3681.27 671.91 o 2 6 1 8007.38 7050.20 1052.09 o 3 6 1 33493.78 32674.20 3203.87 o 4 6 1 2832.77 3572.68 690.16 o 5 6 1 109618.66 121867.22 8459.82 o 6 6 1 5862.91 5417.32 870.75 o 7 6 1 6515.46 6287.63 938.73 o 8 6 1 731.50 800.25 369.44 o 9 6 1 2635.96 2880.20 946.83 o 10 6 1 812.63 566.78 320.56 o -10 7 1 349.67 306.98 240.89 o -9 7 1 9316.97 8762.16 2042.48 o -8 7 1 3935.00 3944.23 1127.10 o -7 7 1 2.72 54.59 52.14 o -6 7 1 664.81 674.72 211.02 o -5 7 1 43165.24 44223.16 4157.45 o -4 7 1 12042.48 12601.50 1677.50 o -3 7 1 118993.91 134266.25 9898.73 o -2 7 1 4011.64 4477.86 798.05 o -1 7 1 190.23 293.37 124.24 o 0 7 1 336.37 349.72 148.25 o 1 7 1 4509.28 4531.81 820.37 o 2 7 1 852.56 959.86 285.56 o 3 7 1 45093.98 38253.94 11233.29 o 4 7 1 4230.67 4735.04 854.30 o 5 7 1 2424.21 2450.03 514.39 o 6 7 1 237.86 214.87 92.56 o 7 7 1 3816.52 3198.64 609.51 o 8 7 1 3747.17 3544.80 1092.66 o 9 7 1 4304.14 4172.87 1240.53 o -9 8 1 7435.95 6517.24 1705.84 o -8 8 1 6775.98 6487.81 1729.76 o -7 8 1 17692.71 16383.26 2042.61 o -6 8 1 999.61 915.14 278.87 o -5 8 1 8460.44 8238.74 1290.46 o -4 8 1 1432.88 1382.97 355.72 o -3 8 1 20750.33 22722.81 2666.77 o -2 8 1 471.25 536.28 201.36 o -1 8 1 32182.49 22351.40 2734.86 o 0 8 1 23101.89 18065.46 2369.08 o 1 8 1 1499.36 1460.01 404.96 o 2 8 1 570.04 676.06 248.54 o 3 8 1 8027.63 7827.45 1273.97 o 4 8 1 16895.09 15329.97 2018.62 o 5 8 1 26280.61 24056.56 2796.40 o 6 8 1 3003.06 3091.90 641.50 o 7 8 1 5151.03 5205.85 1398.76 o 8 8 1 215.04 165.03 181.58 o 9 8 1 12944.47 12746.76 2768.00 o -9 9 1 24376.02 23292.06 4400.92 o -8 9 1 1434.96 1240.02 548.42 o -7 9 1 8146.49 8028.40 1982.34 o -6 9 1 4326.16 4220.02 804.71 o -5 9 1 1704.82 1632.63 429.18 o -4 9 1 4283.38 4386.86 858.05 o -3 9 1 3145.73 3290.19 706.07 o -2 9 1 5447.45 5671.59 1031.10 o -1 9 1 6748.60 6546.30 1136.55 o 0 9 1 1049.18 1145.52 355.72 o 1 9 1 46774.34 51581.63 5097.62 o 2 9 1 0.87 63.51 116.20 o 3 9 1 7963.53 8206.03 1363.59 o 4 9 1 1183.19 1323.98 392.65 o 5 9 1 6254.29 6151.26 1091.62 o 6 9 1 11450.78 10982.71 1660.47 o 7 9 1 44812.70 47279.36 7390.09 o 8 9 1 241.18 302.73 242.04 o -8 10 1 1224.54 1146.87 532.91 o -7 10 1 21464.03 20349.14 4023.83 o -6 10 1 2316.33 1976.47 488.78 o -5 10 1 1496.06 1442.27 399.42 o -4 10 1 3215.66 3172.55 703.62 o -3 10 1 3703.51 3774.45 811.41 o -2 10 1 9569.75 9933.35 1611.94 o -1 10 1 23618.32 24249.55 3069.29 o 0 10 1 1881.84 1960.66 502.45 o 1 10 1 109.65 231.62 254.31 o 2 10 1 21842.54 21358.91 2809.26 o 3 10 1 18657.11 18177.75 2472.00 o 4 10 1 2376.88 2366.94 582.50 o 5 10 1 13235.08 13267.99 1938.28 o 6 10 1 1618.39 1745.51 471.95 o 7 10 1 83.67 25.91 92.02 o -7 11 1 1471.84 1430.33 625.82 o -6 11 1 11.67 56.30 86.73 o -5 11 1 36986.82 35693.36 4105.16 o -4 11 1 766.82 869.09 310.69 o -3 11 1 25001.14 24291.45 3220.94 o -2 11 1 978.61 1093.55 369.19 o -1 11 1 7051.71 7746.14 1417.83 o 0 11 1 1361.51 1331.28 425.79 o 1 11 1 21054.68 20509.58 2808.19 o 2 11 1 34.91 185.15 214.12 o 3 11 1 3412.09 3412.09 785.40 o 4 11 1 40.77 27.14 75.09 o -4 12 1 489.44 350.33 226.22 o -3 12 1 483.90 412.05 260.57 o -2 12 1 1114.99 1150.30 588.73 o -1 12 1 15945.11 15835.55 3388.87 o 0 12 1 442.37 396.52 185.45 o 1 12 1 588.78 684.32 390.96 o 2 12 1 4078.10 4262.42 1321.29 o 3 12 1 18900.61 19242.22 3794.72 o 4 12 1 2599.62 2227.71 815.47 o -12 0 2 309.65 440.94 316.81 o -10 0 2 6480.34 6280.42 1700.28 o -8 0 2 136231.05 144332.36 15269.52 o -6 0 2 54902.36 62317.86 2919.76 o -4 0 2 3038.30 3837.62 452.04 o -2 0 2 9104.61 9886.13 849.97 o 2 0 2 181469.31 175592.56 8067.48 o 4 0 2 8160.76 7087.44 1271.86 o 6 0 2 8697.82 11241.75 1582.47 o 8 0 2 82377.52 97171.80 7749.98 o 10 0 2 11739.53 10516.36 2458.05 o -12 1 2 8023.57 8146.76 1569.86 o -11 1 2 8166.24 7690.35 1414.98 o -10 1 2 14078.79 12080.44 1875.44 o -9 1 2 241.64 205.44 150.97 o -8 1 2 2239.19 2640.41 562.10 o -7 1 2 531.20 501.91 173.46 o -6 1 2 134506.91 132089.39 8442.34 o -5 1 2 7484.47 7528.29 1025.13 o -4 1 2 5532.12 5022.63 743.71 o -3 1 2 40638.59 42461.58 2244.98 o -2 1 2 1627.17 1975.91 227.67 o -1 1 2 993.18 1185.82 139.88 o 1 1 2 33374.70 37532.31 2069.20 o 2 1 2 36167.13 38758.14 2252.91 o 3 1 2 198.26 216.26 63.22 o 4 1 2 38964.92 41442.36 2410.87 o 5 1 2 213.68 215.44 107.78 o 6 1 2 19059.53 17447.05 4537.84 o 7 1 2 2832.31 2826.37 518.48 o 8 1 2 26342.30 30464.46 2625.78 o 9 1 2 4946.57 4527.67 959.47 o 10 1 2 21387.76 18567.65 2678.61 o 11 1 2 1512.52 1223.27 392.62 o -12 2 2 4723.36 4422.55 1038.10 o -11 2 2 1312.20 1106.07 376.42 o -10 2 2 568.11 686.14 277.82 o -9 2 2 9.83 192.96 234.65 o -8 2 2 8929.89 8074.07 1231.65 o -7 2 2 38300.80 39475.45 3734.15 o -6 2 2 3172.28 3032.17 568.19 o -5 2 2 11709.56 13890.58 1362.91 o -4 2 2 78079.91 88444.54 3749.84 o -3 2 2 32519.08 37034.18 2067.57 o -2 2 2 62178.54 70930.63 4254.25 o -1 2 2 8614.14 9592.83 1009.47 o 0 2 2 1443.12 1574.61 299.49 o 1 2 2 4468.54 3448.20 503.82 o 2 2 2 167642.94 185392.27 7561.77 o 3 2 2 10115.82 10075.65 1359.43 o 4 2 2 44343.04 43371.84 2796.12 o 5 2 2 5867.54 5179.03 615.29 o 6 2 2 8927.40 9399.30 914.63 o 7 2 2 8178.43 7878.76 1078.58 o 8 2 2 7219.42 7035.87 1149.91 o 9 2 2 6630.15 6085.96 1130.16 o 10 2 2 815.99 762.86 295.23 o 11 2 2 2225.68 2024.27 580.58 o -12 3 2 13982.04 13805.00 3099.81 o -11 3 2 4972.82 4397.19 1374.29 o -10 3 2 25025.62 21353.45 4163.42 o -9 3 2 5154.09 4650.86 1190.72 o -8 3 2 56.39 94.15 127.11 o -7 3 2 6017.38 5725.93 1269.02 o -6 3 2 50940.30 52957.74 2618.05 o -5 3 2 8500.37 10311.97 1101.55 o -4 3 2 57881.67 61872.04 4265.95 o -3 3 2 575.12 621.27 154.83 o -2 3 2 7974.94 5738.06 756.71 o -1 3 2 170045.38 188934.19 9786.78 o 0 3 2 27532.41 19822.32 10421.93 o 1 3 2 1874.26 1950.89 374.99 o 2 3 2 18992.92 20901.94 1971.07 o 3 3 2 52809.29 58867.05 4215.47 o 4 3 2 33886.38 38143.42 3082.51 o 5 3 2 8652.56 7959.85 857.90 o 6 3 2 33304.56 34564.66 2542.17 o 7 3 2 1838.65 1908.49 307.91 o 8 3 2 4.32 67.15 82.56 o 9 3 2 5903.61 5607.69 1027.95 o 10 3 2 17664.89 16578.92 2385.51 o 11 3 2 11020.02 10845.50 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