# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2005src0805 _shelx_title ' 2005src0805 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 554.30 _exptl_crystal_F_000 1688.00 _reflns_d_resolution_high 0.7700 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 22.3612 _cell_length_b 11.4087 _cell_length_c 15.6094 _cell_angle_alpha 90.000 _cell_angle_beta 128.222 _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 63748.67 55559.67 1509.13 o 6 0 0 39037.69 36741.30 947.67 o 8 0 0 56353.71 52268.61 1109.42 o 10 0 0 2795.20 2416.11 97.18 o 12 0 0 39347.14 40786.39 920.83 o 14 0 0 625.00 770.90 70.16 o 16 0 0 13759.62 14248.93 396.78 o 18 0 0 2696.71 2187.57 252.07 o 20 0 0 313.93 254.53 90.95 o 22 0 0 1495.58 783.09 377.31 o 3 1 0 7340.16 6838.01 126.01 o 5 1 0 960.36 597.82 40.35 o 7 1 0 29555.96 28683.03 496.23 o 9 1 0 21557.69 21987.34 336.41 o 11 1 0 4589.60 4173.39 96.72 o 13 1 0 5826.35 5883.78 125.38 o 15 1 0 1223.53 1117.79 51.73 o 17 1 0 656.70 559.89 47.28 o 19 1 0 26.30 59.41 36.68 o 21 1 0 1435.94 852.57 220.14 o 0 2 0 516.80 860.73 42.58 o 2 2 0 23602.96 23780.54 412.06 o 4 2 0 10575.78 12983.67 217.74 o 6 2 0 6813.99 6294.77 119.37 o 8 2 0 974.64 774.48 30.03 o 10 2 0 15846.89 16440.87 296.08 o 12 2 0 739.61 737.79 45.12 o 14 2 0 5343.29 5433.62 151.96 o 16 2 0 714.53 583.54 37.89 o 18 2 0 1276.82 1342.61 84.09 o 20 2 0 3371.06 3144.34 282.10 o 22 2 0 11.01 158.28 244.12 o 1 3 0 127807.04 125750.30 1937.45 o 3 3 0 11118.98 9665.82 144.01 o 5 3 0 2405.19 1365.29 41.22 o 7 3 0 20906.37 19428.93 287.78 o 9 3 0 12504.43 11160.72 200.54 o 11 3 0 1499.89 1508.33 55.60 o 13 3 0 3142.69 2907.61 80.93 o 15 3 0 4109.18 4169.49 136.00 o 17 3 0 597.00 467.70 65.27 o 19 3 0 3680.58 3799.78 318.55 o 21 3 0 2707.57 2943.41 326.70 o 0 4 0 50995.77 48789.06 1096.76 o 2 4 0 7591.82 7141.24 118.92 o 4 4 0 25748.15 25266.77 366.82 o 6 4 0 20529.46 20873.08 312.82 o 8 4 0 4707.84 4501.09 90.23 o 10 4 0 1296.24 1363.63 61.26 o 12 4 0 1926.31 1679.52 75.84 o 14 4 0 119.79 161.11 30.89 o 16 4 0 425.81 334.00 38.22 o 18 4 0 468.59 239.26 122.66 o 20 4 0 864.82 419.62 130.03 o 1 5 0 61968.52 63700.40 883.12 o 3 5 0 26464.59 28877.12 374.38 o 5 5 0 19726.14 20332.31 335.01 o 7 5 0 3324.99 2999.58 96.11 o 9 5 0 6696.52 5805.89 164.09 o 11 5 0 935.22 872.26 41.20 o 13 5 0 2435.76 2474.76 81.32 o 15 5 0 10643.14 10466.71 289.72 o 17 5 0 6958.79 6891.02 319.07 o 19 5 0 3114.97 2611.01 344.38 o 21 5 0 1821.89 1002.70 275.74 o 0 6 0 28932.69 28338.06 923.27 o 2 6 0 96171.15 96927.82 1305.87 o 4 6 0 7448.43 6028.93 110.69 o 6 6 0 38582.16 37314.19 633.25 o 8 6 0 23109.98 22322.82 402.85 o 10 6 0 25698.72 25201.09 513.98 o 12 6 0 1591.43 1709.14 84.58 o 14 6 0 20818.64 20631.24 540.15 o 16 6 0 837.29 699.28 101.01 o 18 6 0 1412.35 1493.18 240.95 o 20 6 0 2014.72 1710.78 233.74 o 1 7 0 4633.87 4186.33 147.25 o 3 7 0 23912.55 24553.13 396.65 o 5 7 0 18637.16 19621.69 358.39 o 7 7 0 8821.21 8592.37 237.22 o 9 7 0 2392.87 2225.60 155.18 o 11 7 0 1839.13 1661.49 89.23 o 13 7 0 160.77 151.82 52.54 o 15 7 0 805.11 686.94 105.32 o 17 7 0 96.45 -36.34 69.23 o 19 7 0 381.23 281.56 177.53 o 0 8 0 31245.91 33584.37 760.28 o 2 8 0 828.52 1044.14 60.51 o 4 8 0 786.02 743.31 67.67 o 6 8 0 729.61 596.16 70.72 o 8 8 0 11811.97 12619.70 339.74 o 10 8 0 609.64 624.60 71.32 o 12 8 0 147.30 138.26 76.32 o 14 8 0 1273.80 1302.32 167.62 o 16 8 0 2744.72 2469.37 212.96 o 18 8 0 854.85 600.40 164.05 o 1 9 0 21558.49 21757.47 497.91 o 3 9 0 27053.38 27906.72 685.43 o 5 9 0 10240.92 10754.77 362.69 o 7 9 0 6611.96 7445.08 284.98 o 9 9 0 11300.73 11467.84 516.66 o 11 9 0 3717.47 3847.27 212.67 o 13 9 0 1143.38 1138.88 334.15 o 15 9 0 3257.18 2943.01 407.44 o 17 9 0 510.37 531.27 134.76 o 0 10 0 903.65 1018.17 136.96 o 2 10 0 2002.26 1725.90 146.37 o 4 10 0 28620.11 31108.19 1023.06 o 6 10 0 7897.56 7122.60 341.28 o 8 10 0 4493.28 3821.20 262.99 o 10 10 0 1315.47 1183.76 167.21 o 12 10 0 1679.00 1222.64 257.49 o 14 10 0 0.43 32.55 150.88 o 16 10 0 284.48 342.01 147.35 o 1 11 0 8771.84 9786.14 334.67 o 3 11 0 1525.12 1163.97 112.30 o 5 11 0 348.47 395.48 101.99 o 7 11 0 3447.02 3141.89 301.34 o 9 11 0 4865.35 4069.35 303.59 o 11 11 0 46.79 -93.09 192.58 o 13 11 0 139.32 136.99 156.17 o 15 11 0 1060.72 669.60 406.85 o 0 12 0 6908.68 7819.01 523.82 o 2 12 0 10591.48 11481.78 466.07 o 4 12 0 15526.92 17849.75 694.26 o 6 12 0 6614.01 7808.00 440.48 o 8 12 0 7264.62 6574.77 547.66 o 10 12 0 2779.78 3064.39 512.62 o 12 12 0 3370.83 3291.36 521.13 o 1 13 0 1099.05 1280.76 165.05 o 3 13 0 5774.65 6255.42 366.82 o 5 13 0 8525.94 9328.22 429.34 o 7 13 0 798.65 939.95 246.84 o 9 13 0 502.29 774.23 242.31 o 0 14 0 2294.94 2223.93 403.16 o 2 14 0 1759.66 1192.55 253.59 o 4 14 0 106.55 -97.04 146.53 o 6 14 0 1460.65 1269.92 324.93 o -23 1 1 5.84 64.23 189.48 o -21 1 1 4813.91 4587.62 309.37 o -19 1 1 3315.91 3137.61 191.85 o -17 1 1 207.51 118.82 41.37 o -15 1 1 8179.30 8523.59 220.03 o -13 1 1 31.12 89.31 34.11 o -11 1 1 2799.32 3136.86 83.91 o -9 1 1 4548.95 4499.31 92.88 o -7 1 1 17249.73 15428.05 284.39 o -5 1 1 8874.18 6938.58 127.59 o -3 1 1 175642.73 168284.81 3218.52 o 1 1 1 91174.27 86603.28 2648.69 o 3 1 1 40248.96 36410.15 629.20 o 5 1 1 1118.35 425.88 16.60 o 7 1 1 49868.20 45715.55 724.82 o 9 1 1 101476.54 100754.08 1457.89 o 11 1 1 18736.91 18506.64 315.38 o 13 1 1 9618.76 9685.22 223.01 o 15 1 1 8601.49 8331.14 290.43 o 17 1 1 10584.56 10645.59 597.03 o 19 1 1 160.07 190.05 72.44 o 21 1 1 173.03 59.71 196.48 o -22 2 1 3297.57 3118.62 256.38 o -20 2 1 14916.28 15058.28 861.56 o -18 2 1 4739.88 4629.81 182.83 o -16 2 1 371.72 323.80 40.56 o -14 2 1 562.20 544.33 41.14 o -12 2 1 384.65 401.20 33.79 o -10 2 1 2345.42 2599.41 84.22 o -8 2 1 2066.37 1590.38 49.33 o -6 2 1 38860.55 36781.47 598.67 o -4 2 1 25843.41 23813.07 382.24 o -2 2 1 47502.42 45570.30 801.73 o 0 2 1 93651.67 92641.65 1654.80 o 2 2 1 52898.13 50011.25 774.65 o 4 2 1 21338.88 19066.01 296.54 o 6 2 1 16807.46 14133.05 221.94 o 8 2 1 41734.58 39634.41 559.22 o 10 2 1 38268.06 37868.51 564.60 o 12 2 1 3154.67 3192.88 116.89 o 14 2 1 5955.88 6163.33 230.02 o 16 2 1 5202.65 5636.75 241.10 o 18 2 1 1119.11 1140.51 154.71 o 20 2 1 2.79 40.12 98.27 o -23 3 1 605.03 268.56 133.15 o -21 3 1 40.53 188.08 148.42 o -19 3 1 4944.24 4751.33 308.16 o -17 3 1 206.16 219.68 42.49 o -15 3 1 339.69 306.80 38.03 o -13 3 1 909.02 795.90 51.62 o -11 3 1 3605.00 3712.40 115.33 o -9 3 1 692.84 736.90 37.09 o -7 3 1 2.86 38.43 19.66 o -5 3 1 90.48 148.28 16.23 o -3 3 1 18483.91 18689.22 266.90 o -1 3 1 24315.17 27133.14 424.11 o 1 3 1 2137.52 1820.02 65.19 o 3 3 1 1581.65 1768.47 50.31 o 5 3 1 6350.97 6180.29 96.41 o 7 3 1 47.63 92.92 19.75 o 9 3 1 1363.88 1516.64 51.59 o 11 3 1 1164.43 1085.95 48.35 o 13 3 1 3922.65 3650.79 176.25 o 15 3 1 52.27 83.93 52.43 o 17 3 1 1068.65 976.79 97.79 o 19 3 1 14.86 28.71 83.96 o 21 3 1 1595.03 1082.18 473.19 o -22 4 1 2994.14 2440.34 278.14 o -20 4 1 408.32 475.70 134.96 o -18 4 1 41.09 30.15 53.46 o -16 4 1 8.06 33.18 35.02 o -14 4 1 595.69 667.31 48.91 o -12 4 1 1245.06 1192.51 65.06 o -10 4 1 4200.29 4622.29 94.53 o -8 4 1 22236.54 22692.03 300.67 o -6 4 1 12312.84 11363.13 171.75 o -4 4 1 40.49 44.09 22.31 o -2 4 1 18491.16 18029.01 251.38 o 0 4 1 102045.93 102825.98 1458.30 o 2 4 1 61855.70 62269.99 853.47 o 4 4 1 85.23 41.23 22.79 o 6 4 1 754.46 207.92 22.96 o 8 4 1 40599.20 39808.23 568.54 o 10 4 1 16312.82 16062.03 301.86 o 12 4 1 7994.68 7848.32 173.27 o 14 4 1 10911.65 11831.35 384.12 o 16 4 1 3408.00 3413.66 247.12 o 18 4 1 114.42 68.79 95.67 o 20 4 1 1.19 -309.39 206.26 o -21 5 1 650.84 622.65 154.19 o -19 5 1 7983.89 7832.34 413.31 o -17 5 1 375.86 334.12 105.60 o -15 5 1 498.82 388.41 47.64 o -13 5 1 60.52 73.52 34.34 o -11 5 1 140.43 75.96 34.85 o -9 5 1 24905.10 25007.88 397.56 o -7 5 1 2905.15 2842.44 69.49 o -5 5 1 44782.34 45776.92 678.27 o -3 5 1 11203.35 10771.43 169.54 o -1 5 1 58800.29 56900.39 748.99 o 1 5 1 18890.64 17305.43 280.52 o 3 5 1 43727.05 42288.64 605.70 o 5 5 1 18565.98 18212.95 291.02 o 7 5 1 46908.09 46014.62 744.38 o 9 5 1 12941.79 12847.57 238.33 o 11 5 1 43013.12 45480.86 717.90 o 13 5 1 3282.97 3392.79 101.65 o 15 5 1 8677.45 9192.73 517.32 o 17 5 1 3545.91 4013.53 299.35 o 19 5 1 1119.04 1324.32 175.57 o -20 6 1 215.03 301.61 131.96 o -18 6 1 366.33 389.33 93.55 o -16 6 1 283.37 85.96 55.11 o -14 6 1 1305.95 1232.70 85.58 o -12 6 1 2469.73 2229.75 82.14 o -10 6 1 624.97 583.12 62.01 o -8 6 1 5556.62 6119.57 164.84 o -6 6 1 772.61 1038.85 45.87 o -4 6 1 383.11 450.75 57.56 o -2 6 1 400.46 572.59 48.18 o 0 6 1 7836.12 9937.34 187.18 o 2 6 1 3795.66 4731.32 101.84 o 4 6 1 10868.51 12121.62 219.25 o 6 6 1 716.61 954.51 50.79 o 8 6 1 3042.59 2837.23 103.71 o 10 6 1 1915.95 2025.56 90.02 o 12 6 1 4333.70 3737.26 133.40 o 14 6 1 765.64 619.88 46.81 o 16 6 1 55.71 23.13 151.31 o 18 6 1 2.12 28.31 136.42 o -19 7 1 2320.72 1835.43 160.08 o -17 7 1 1649.20 1292.53 141.63 o -15 7 1 838.34 1146.65 125.17 o -13 7 1 661.82 441.47 74.21 o -11 7 1 14.07 72.32 48.26 o -9 7 1 310.81 305.04 55.15 o -7 7 1 29872.49 30284.73 550.21 o -5 7 1 3374.67 3048.82 110.24 o -3 7 1 8539.51 8478.87 230.70 o -1 7 1 41452.56 42417.46 643.82 o 1 7 1 67201.71 68523.23 1097.20 o 3 7 1 11197.30 11591.20 199.69 o 5 7 1 17828.37 16976.14 335.72 o 7 7 1 9488.36 8445.90 219.13 o 9 7 1 33787.42 34161.04 779.28 o 11 7 1 4833.17 4746.33 206.24 o 13 7 1 3000.40 2967.43 219.52 o 15 7 1 3359.65 2815.51 287.18 o 17 7 1 4002.46 4840.31 355.57 o 19 7 1 0.61 -77.88 246.41 o -20 8 1 595.08 -80.96 179.37 o -18 8 1 309.87 181.91 96.26 o -16 8 1 492.30 339.41 89.32 o -14 8 1 47.88 78.72 78.19 o -12 8 1 82.25 125.16 70.83 o -10 8 1 2185.62 2018.62 148.81 o -8 8 1 4139.82 4384.37 186.16 o -6 8 1 8188.55 8305.82 212.38 o -4 8 1 12866.57 12982.55 302.31 o -2 8 1 13536.76 13119.90 274.85 o 0 8 1 15786.03 15480.29 314.53 o 2 8 1 11925.51 11496.93 254.94 o 4 8 1 24241.50 23527.41 555.87 o 6 8 1 28106.89 29362.19 710.41 o 8 8 1 14915.90 15735.33 439.93 o 10 8 1 13962.99 14333.69 413.40 o 12 8 1 18024.70 18275.09 681.66 o 14 8 1 4817.98 4591.02 326.00 o 16 8 1 3217.53 3270.15 382.87 o 18 8 1 2087.37 1960.67 827.92 o -17 9 1 604.23 609.05 134.55 o -15 9 1 4592.72 4063.85 357.64 o -13 9 1 309.82 429.02 107.97 o -11 9 1 2495.03 2414.37 159.41 o -9 9 1 809.00 869.65 132.21 o -7 9 1 206.55 118.05 69.55 o -5 9 1 3946.59 4045.88 160.49 o -3 9 1 553.87 321.14 59.14 o -1 9 1 150.75 156.47 58.54 o 1 9 1 1535.16 1057.23 77.48 o 3 9 1 10101.30 10085.40 219.42 o 5 9 1 10625.49 10337.74 308.64 o 7 9 1 1658.49 1722.45 114.56 o 9 9 1 1804.47 1499.33 130.51 o 11 9 1 685.17 528.89 111.59 o 13 9 1 2321.50 2321.95 213.33 o 15 9 1 335.55 454.71 213.85 o 17 9 1 60.75 258.32 227.39 o -16 10 1 244.29 120.54 149.61 o -14 10 1 115.13 78.10 167.81 o -12 10 1 108.69 208.22 103.26 o -10 10 1 3.13 163.75 99.78 o -8 10 1 1998.88 1998.01 169.96 o -6 10 1 12531.24 13282.43 429.10 o -4 10 1 6038.56 6141.10 381.29 o -2 10 1 3540.04 3386.60 186.55 o 0 10 1 25130.84 26457.63 608.90 o 2 10 1 15498.92 16811.01 489.88 o 4 10 1 1216.96 1067.12 126.57 o 6 10 1 14520.21 13941.70 574.28 o 8 10 1 13200.09 13566.50 712.29 o 10 10 1 5563.60 5565.52 356.19 o 12 10 1 3676.63 3659.98 324.87 o 14 10 1 2493.96 3511.10 385.38 o -15 11 1 158.82 206.79 157.74 o -13 11 1 84.63 81.23 181.81 o -11 11 1 4900.73 4596.52 334.59 o -9 11 1 492.20 159.09 124.73 o -7 11 1 6686.22 6944.09 472.67 o -5 11 1 1089.17 1267.91 179.72 o -3 11 1 8338.23 9609.25 733.20 o -1 11 1 2171.99 2193.43 157.44 o 1 11 1 7028.84 6978.69 292.60 o 3 11 1 8715.82 8012.17 292.56 o 5 11 1 26794.26 26666.47 995.75 o 7 11 1 1736.02 1701.54 160.77 o 9 11 1 4701.92 5374.39 512.69 o 11 11 1 2079.40 1859.46 434.90 o 13 11 1 6635.05 6430.71 635.12 o -14 12 1 117.79 289.37 201.01 o -12 12 1 376.51 474.03 198.24 o -10 12 1 142.06 151.70 178.35 o -8 12 1 446.80 489.34 132.86 o -6 12 1 165.25 105.37 160.99 o -4 12 1 89.00 20.48 86.99 o -2 12 1 35.31 113.68 122.19 o 0 12 1 1076.08 1339.27 125.92 o 2 12 1 37.36 26.34 94.36 o 4 12 1 1448.84 1560.89 155.85 o 6 12 1 859.28 787.08 148.36 o 8 12 1 669.07 599.93 227.56 o 10 12 1 379.80 455.17 262.09 o 12 12 1 993.89 482.40 247.52 o -11 13 1 26.66 -149.69 289.61 o -9 13 1 1655.68 1894.23 481.37 o -7 13 1 350.92 150.96 195.85 o -5 13 1 7675.12 7744.80 515.31 o -3 13 1 460.28 335.16 176.25 o -1 13 1 6018.08 5947.69 339.72 o 1 13 1 3386.13 3122.48 265.98 o 3 13 1 8672.11 9393.64 621.19 o 5 13 1 3959.53 3703.13 340.39 o 7 13 1 10746.42 11957.40 1064.02 o 9 13 1 3271.44 2670.88 436.01 o -8 14 1 581.85 641.69 189.28 o -6 14 1 1473.32 1312.64 198.15 o -4 14 1 13282.11 14793.22 821.23 o -2 14 1 11847.72 13907.27 1085.31 o 0 14 1 2503.95 2184.54 326.01 o 2 14 1 6386.64 6475.44 501.02 o 4 14 1 14877.09 16311.94 1013.29 o 6 14 1 12272.79 13705.52 1017.73 o -24 0 2 12237.95 11798.00 1617.88 o -22 0 2 2686.98 2760.32 303.58 o -20 0 2 33512.11 34243.07 2337.34 o -18 0 2 4197.75 4081.24 194.52 o -16 0 2 12065.85 11441.44 397.16 o -14 0 2 3584.84 3936.52 209.05 o -12 0 2 44065.08 45599.09 1013.60 o -10 0 2 1225.05 1294.79 69.26 o -8 0 2 7442.14 7760.08 299.82 o -6 0 2 259070.33 262094.98 5650.78 o -4 0 2 82.46 -24.64 31.85 o 0 0 2 5343.15 5648.06 184.91 o 4 0 2 6452.34 5490.97 180.05 o 6 0 2 103348.38 98077.84 2057.12 o 8 0 2 71064.34 69984.89 1493.50 o 10 0 2 105297.59 105456.30 2897.32 o 12 0 2 4796.33 4711.69 169.94 o 14 0 2 31133.05 32804.79 1140.92 o 16 0 2 9821.86 11434.77 984.99 o 18 0 2 15839.20 18662.89 1323.08 o 20 0 2 59.29 438.95 211.62 o -23 1 2 2290.02 2304.50 230.65 o -21 1 2 2258.83 2303.04 172.30 o -19 1 2 5912.58 6275.80 261.27 o -17 1 2 3207.92 3185.42 120.51 o -15 1 2 15.53 38.12 31.14 o -13 1 2 323.47 199.16 45.38 o -11 1 2 7272.20 6995.99 136.71 o -9 1 2 3299.25 3678.40 84.98 o -7 1 2 951.54 975.08 39.20 o -5 1 2 719.66 1197.01 37.16 o -3 1 2 1252.86 1214.14 38.19 o -1 1 2 21888.86 21186.78 402.14 o 1 1 2 13021.03 13839.61 244.40 o 3 1 2 16322.08 15063.73 271.33 o 5 1 2 9315.66 8288.52 154.59 o 7 1 2 10231.94 9186.88 216.48 o 9 1 2 8341.41 7405.68 183.90 o 11 1 2 17671.19 18848.72 422.06 o 13 1 2 4020.02 4179.48 159.94 o 15 1 2 5811.91 6161.59 265.92 o 17 1 2 2968.40 3049.92 207.66 o 19 1 2 1771.84 1384.62 195.00 o -24 2 2 60.95 -124.07 142.05 o -22 2 2 1967.24 1787.25 150.63 o -20 2 2 2729.70 3028.37 185.41 o -18 2 2 9189.64 9306.53 293.87 o -16 2 2 2764.96 2952.62 133.60 o -14 2 2 116.14 133.82 40.28 o -12 2 2 154.23 208.68 33.71 o -10 2 2 8471.54 8600.62 154.12 o -8 2 2 12131.46 12443.92 209.68 o -6 2 2 313.42 310.27 27.55 o -4 2 2 6035.86 5712.45 95.49 o -2 2 2 6805.15 7626.46 135.04 o 0 2 2 49896.48 52816.37 867.80 o 2 2 2 1126.05 1190.36 40.95 o 4 2 2 1270.60 1232.33 38.66 o 6 2 2 1792.42 2632.57 70.56 o 8 2 2 19078.74 18454.16 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