# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2005src1626sq _shelx_title ' 2005src1626 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 907.83 _exptl_crystal_F_000 3328.00 _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 42.3472 _cell_length_b 9.8258 _cell_length_c 17.1627 _cell_angle_alpha 90.000 _cell_angle_beta 99.789 _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 6 0 0 29786.71 19110.29 430.80 o 8 0 0 3418.92 2142.77 202.52 o 10 0 0 247174.11 250367.81 6246.39 o 12 0 0 201901.91 208517.05 4926.19 o 14 0 0 132897.11 129121.81 2872.30 o 16 0 0 146649.11 146630.72 3662.43 o 18 0 0 13673.56 12177.64 459.15 o 20 0 0 92758.05 94536.47 2561.07 o 22 0 0 68258.14 72696.46 2320.99 o 24 0 0 885.09 900.27 199.49 o 26 0 0 73728.17 68344.56 2091.83 o 28 0 0 3444.19 3885.53 404.49 o 30 0 0 120090.56 121065.29 4088.08 o 32 0 0 749.25 1142.81 399.54 o 34 0 0 50823.43 53079.33 1841.37 o 36 0 0 231.25 958.00 335.15 o 38 0 0 3345.06 3167.72 608.42 o 40 0 0 30204.91 32041.34 1398.54 o 42 0 0 67974.27 68902.58 3943.67 o 44 0 0 97.40 592.35 511.39 o 46 0 0 50153.70 53544.63 3116.55 o 48 0 0 18852.36 22327.90 1803.06 o 50 0 0 2882.54 2203.53 1026.78 o 52 0 0 7459.16 6173.60 974.38 o 54 0 0 1077.67 355.37 396.60 o 5 1 0 33.14 2338.26 254.88 o 7 1 0 953.79 3766.81 217.61 o 9 1 0 7024.08 5588.52 135.10 o 11 1 0 141305.00 142266.95 2308.85 o 13 1 0 9789.42 10207.75 226.95 o 15 1 0 236918.61 236086.22 3814.17 o 17 1 0 16948.73 15944.89 337.78 o 19 1 0 72530.52 66336.85 1248.82 o 21 1 0 31504.23 30487.80 616.88 o 23 1 0 6622.83 6959.09 223.72 o 25 1 0 9775.57 10067.05 335.93 o 27 1 0 23880.50 24070.95 662.24 o 29 1 0 51361.70 48988.33 1025.45 o 31 1 0 35766.33 35839.64 862.90 o 33 1 0 15639.04 16161.07 521.20 o 35 1 0 17410.64 18943.92 732.24 o 37 1 0 5413.54 5721.16 610.40 o 39 1 0 11094.08 11686.69 636.76 o 41 1 0 2766.70 3178.30 346.94 o 43 1 0 32039.00 34601.10 1168.43 o 45 1 0 30010.82 31154.91 1332.04 o 47 1 0 1780.09 1799.09 289.84 o 49 1 0 22169.02 23761.68 1261.53 o 51 1 0 5898.78 5763.25 686.34 o 53 1 0 812.31 1508.94 349.54 o 0 2 0 104305.84 125399.75 4730.40 o 2 2 0 18390.72 11879.20 266.55 o 4 2 0 68.30 1053.00 211.90 o 6 2 0 103635.45 120214.82 2738.79 o 8 2 0 9818.40 7597.12 157.75 o 10 2 0 20413.61 18520.27 286.13 o 12 2 0 44240.36 46848.00 807.76 o 14 2 0 81765.58 82966.23 1399.66 o 16 2 0 50831.46 53464.60 941.33 o 18 2 0 186641.64 178051.81 3130.91 o 20 2 0 5643.62 5815.93 196.04 o 22 2 0 125624.70 118674.58 2302.48 o 24 2 0 25289.15 26885.22 550.06 o 26 2 0 210.11 629.96 115.72 o 28 2 0 5656.01 6243.36 266.08 o 30 2 0 24111.14 23458.71 587.88 o 32 2 0 372.63 387.95 142.76 o 34 2 0 29308.65 30924.58 850.85 o 36 2 0 6168.82 6975.03 368.55 o 38 2 0 475.57 512.43 168.76 o 40 2 0 1329.92 975.74 210.79 o 42 2 0 11855.40 11082.68 570.86 o 44 2 0 5613.33 5546.83 398.37 o 46 2 0 3129.39 2927.58 341.00 o 48 2 0 5746.75 5482.29 496.79 o 50 2 0 6.67 553.19 371.18 o 52 2 0 944.11 737.27 370.92 o 1 3 0 1867.05 2619.45 81.66 o 3 3 0 51064.04 66195.77 1864.88 o 5 3 0 2284.88 3112.18 127.75 o 7 3 0 48540.30 44610.89 543.38 o 9 3 0 85312.35 89936.14 1942.25 o 11 3 0 1.09 43.58 68.85 o 13 3 0 604.75 388.77 69.99 o 15 3 0 56129.89 56836.91 1009.57 o 17 3 0 23613.03 22406.92 469.37 o 19 3 0 24225.81 25211.41 588.64 o 21 3 0 110600.35 107154.77 2000.95 o 23 3 0 649.74 730.00 117.62 o 25 3 0 34035.23 31846.31 688.77 o 27 3 0 9060.08 9262.03 335.58 o 29 3 0 109.86 248.43 129.56 o 31 3 0 17660.67 16733.35 464.46 o 33 3 0 59587.88 58364.13 1373.08 o 35 3 0 11045.38 12686.67 425.90 o 37 3 0 10884.45 10727.54 505.31 o 39 3 0 16125.22 16889.03 719.69 o 41 3 0 0.98 140.45 196.29 o 43 3 0 2897.80 2945.58 363.26 o 45 3 0 2767.27 3103.91 378.49 o 47 3 0 41.29 282.63 323.98 o 49 3 0 389.34 125.91 320.91 o 51 3 0 372.25 776.97 340.79 o 0 4 0 4541.73 4898.28 314.95 o 2 4 0 14875.45 13229.86 253.83 o 4 4 0 75204.50 80213.10 1241.23 o 6 4 0 150225.13 154845.34 3415.72 o 8 4 0 3628.01 2847.73 172.48 o 10 4 0 104846.52 103101.97 1787.08 o 12 4 0 11036.49 9453.95 331.81 o 14 4 0 536.08 1221.81 126.39 o 16 4 0 1096.98 956.83 93.88 o 18 4 0 8398.04 8497.30 315.35 o 20 4 0 35944.28 34916.76 825.83 o 22 4 0 842.23 819.54 185.53 o 24 4 0 19512.23 19260.62 580.12 o 26 4 0 15040.97 16054.71 495.02 o 28 4 0 19324.12 19843.56 731.78 o 30 4 0 928.50 610.63 214.56 o 32 4 0 4669.62 4243.38 276.10 o 34 4 0 597.55 486.32 202.25 o 36 4 0 65777.74 69846.53 2065.64 o 38 4 0 10099.09 9881.57 578.98 o 40 4 0 49115.86 53534.92 1688.07 o 42 4 0 10118.25 10625.66 856.79 o 44 4 0 3354.33 2642.33 386.47 o 46 4 0 143.45 661.26 383.23 o 48 4 0 3.74 7.65 380.78 o 50 4 0 1091.34 1536.62 507.21 o 1 5 0 3620.57 4116.08 239.27 o 3 5 0 24383.17 21749.96 1446.52 o 5 5 0 20036.36 16415.68 464.70 o 7 5 0 45569.02 46326.13 1113.97 o 9 5 0 142897.70 147386.41 3653.80 o 11 5 0 4953.73 6335.24 306.56 o 13 5 0 190.87 410.44 116.21 o 15 5 0 4.06 33.88 100.83 o 17 5 0 13675.55 14377.49 407.58 o 19 5 0 20176.81 19687.51 542.78 o 21 5 0 15331.29 16327.71 526.16 o 23 5 0 33709.52 31702.10 1017.31 o 25 5 0 34175.42 35676.61 1181.83 o 27 5 0 4648.21 5722.75 331.49 o 29 5 0 61025.52 60237.76 1797.12 o 31 5 0 177.54 535.65 245.09 o 33 5 0 2772.98 2462.85 340.09 o 35 5 0 56316.14 59058.48 2167.20 o 37 5 0 20040.90 21682.83 919.67 o 39 5 0 48974.95 53558.97 2109.02 o 41 5 0 15868.61 15391.68 889.77 o 43 5 0 17336.39 18221.79 1004.28 o 45 5 0 230.69 320.40 343.35 o 47 5 0 461.30 571.02 399.72 o 49 5 0 8.02 244.28 368.85 o 0 6 0 15876.65 13923.81 745.27 o 2 6 0 28812.36 28172.45 826.60 o 4 6 0 10884.83 9465.93 436.18 o 6 6 0 119625.54 115643.91 3050.07 o 8 6 0 19866.46 20426.33 548.90 o 10 6 0 36934.94 39038.82 915.21 o 12 6 0 11.88 83.78 122.92 o 14 6 0 204.48 190.20 109.40 o 16 6 0 13373.40 14614.94 501.94 o 18 6 0 8455.77 8392.44 354.56 o 20 6 0 23667.04 23897.06 640.11 o 22 6 0 13948.66 15268.88 517.95 o 24 6 0 53922.29 51991.77 2035.48 o 26 6 0 36721.28 39208.22 1464.46 o 28 6 0 9641.45 8152.02 872.98 o 30 6 0 7095.84 7181.31 553.63 o 32 6 0 2451.28 2966.27 397.80 o 34 6 0 2143.26 1660.15 298.89 o 36 6 0 19735.17 21979.33 893.19 o 38 6 0 2583.78 2635.39 360.90 o 40 6 0 13707.77 11000.87 1170.59 o 42 6 0 1213.28 1232.51 419.30 o 44 6 0 1403.41 1117.41 444.96 o 46 6 0 15.58 604.76 520.44 o 1 7 0 30944.31 29979.53 906.63 o 3 7 0 85.36 595.08 165.22 o 5 7 0 78955.95 78248.27 1949.01 o 7 7 0 5552.71 6234.35 289.19 o 9 7 0 11196.41 10089.42 402.83 o 11 7 0 12990.77 13921.59 641.80 o 13 7 0 14.96 53.93 140.20 o 15 7 0 1773.77 1370.80 153.37 o 17 7 0 2710.75 3956.97 319.53 o 19 7 0 812.70 1028.83 186.31 o 21 7 0 24301.92 26226.58 960.65 o 23 7 0 4403.68 4281.96 627.85 o 25 7 0 60141.73 62250.44 2080.45 o 27 7 0 7264.45 7396.72 485.70 o 29 7 0 25.25 38.70 249.46 o 31 7 0 3737.89 3499.41 426.28 o 33 7 0 669.54 891.57 275.69 o 35 7 0 12115.08 11634.68 797.84 o 37 7 0 3293.55 3486.31 399.82 o 39 7 0 67.95 249.97 361.92 o 41 7 0 4263.92 3871.13 520.90 o 43 7 0 16.07 454.12 409.49 o 45 7 0 1.45 69.26 432.57 o 0 8 0 2035.43 1706.04 402.98 o 2 8 0 1140.94 1174.52 220.81 o 4 8 0 2642.67 3346.85 426.43 o 6 8 0 6.55 135.52 164.39 o 8 8 0 13855.21 13996.52 502.13 o 10 8 0 15240.86 14289.49 647.22 o 12 8 0 45.40 122.02 192.75 o 14 8 0 2153.45 2213.31 258.24 o 16 8 0 3512.12 4246.83 438.47 o 18 8 0 401.64 197.64 183.29 o 20 8 0 1969.70 2587.04 360.16 o 22 8 0 354.24 689.86 286.40 o 24 8 0 13790.94 12868.88 646.75 o 26 8 0 3791.51 4560.19 429.21 o 28 8 0 348.98 631.57 315.87 o 30 8 0 674.14 499.68 275.25 o 32 8 0 7709.64 7694.11 545.40 o 34 8 0 6668.62 8599.03 746.67 o 36 8 0 738.53 393.93 510.83 o 38 8 0 782.85 1069.36 560.56 o 40 8 0 84.65 36.16 441.79 o 42 8 0 2.32 295.42 651.60 o 1 9 0 13235.89 12919.13 587.60 o 3 9 0 4114.20 3809.72 564.64 o 5 9 0 8121.46 7343.76 438.74 o 7 9 0 1016.05 531.99 213.01 o 9 9 0 1848.28 1741.17 219.19 o 11 9 0 1275.47 1469.44 217.88 o 13 9 0 1168.21 1160.28 278.83 o 15 9 0 2339.75 2486.34 568.01 o 17 9 0 9146.27 8596.12 567.55 o 19 9 0 2914.86 4032.70 599.39 o 21 9 0 3307.61 3253.15 777.98 o 23 9 0 10.15 11.37 343.08 o 25 9 0 1837.11 2047.13 520.46 o 27 9 0 4571.20 5583.33 496.45 o 29 9 0 10328.19 10271.86 747.78 o 31 9 0 1014.38 975.67 584.91 o 33 9 0 978.87 832.77 505.38 o 35 9 0 1063.35 1371.53 504.14 o 37 9 0 578.72 1191.12 639.34 o 0 10 0 12276.27 11016.85 1381.28 o 2 10 0 2755.03 2050.97 495.72 o 4 10 0 1794.51 2509.17 755.28 o 6 10 0 28541.89 26921.75 1850.46 o 8 10 0 436.44 211.33 441.50 o 10 10 0 11579.63 13718.14 1232.00 o 12 10 0 4690.10 4889.99 618.07 o 14 10 0 7907.35 7983.04 825.53 o 16 10 0 200.59 3.63 287.20 o 18 10 0 1578.01 1018.52 381.74 o 20 10 0 4899.85 4423.08 740.55 o 22 10 0 3740.52 3863.57 625.34 o 24 10 0 9363.40 9981.06 835.59 o 26 10 0 4268.38 5061.96 625.17 o 28 10 0 1329.52 1698.22 499.80 o 30 10 0 3555.27 2641.49 499.93 o 32 10 0 4407.74 3514.51 823.17 o 1 11 0 134.56 720.53 518.64 o 3 11 0 4724.76 5394.50 864.23 o 5 11 0 6366.67 5148.84 662.28 o 7 11 0 7619.05 7397.53 922.98 o 9 11 0 1563.56 2471.72 634.04 o 11 11 0 5721.14 6903.61 785.09 o 13 11 0 746.40 417.11 860.24 o 15 11 0 3939.57 4032.04 1239.90 o 17 11 0 1108.72 883.98 412.38 o 19 11 0 219.91 857.02 471.26 o 21 11 0 6268.01 6027.63 675.69 o 23 11 0 1643.30 1945.09 485.47 o 25 11 0 17572.15 17024.91 1122.30 o 27 11 0 1976.02 2159.06 885.78 o 0 12 0 1866.82 2095.27 1008.43 o 2 12 0 9390.12 10058.27 929.19 o 4 12 0 1112.30 1464.08 1383.78 o 6 12 0 7831.93 8345.02 1016.13 o 8 12 0 151.01 821.33 579.83 o 10 12 0 1342.14 820.31 620.69 o 12 12 0 104.50 696.17 715.54 o 14 12 0 493.72 640.47 640.42 o 16 12 0 444.28 63.23 543.14 o 18 12 0 959.84 706.04 668.53 o -53 1 1 410.05 292.00 435.12 o -51 1 1 91.05 399.06 347.94 o -49 1 1 5371.82 5102.78 666.26 o -47 1 1 627.73 857.61 272.26 o -45 1 1 4609.79 3603.88 361.06 o -43 1 1 970.60 658.48 264.88 o -41 1 1 547.65 408.00 232.37 o -39 1 1 3.81 127.91 217.86 o -37 1 1 4197.05 3876.38 271.87 o -35 1 1 13.07 150.61 152.35 o -33 1 1 5125.42 5336.43 273.34 o -31 1 1 10077.72 9494.54 397.14 o -29 1 1 32041.46 30430.35 717.41 o -27 1 1 21480.63 22182.97 578.05 o -25 1 1 34372.57 32574.87 755.85 o -23 1 1 7042.47 6967.33 258.33 o -21 1 1 631.71 377.09 86.60 o -19 1 1 106859.99 110263.05 1937.12 o -17 1 1 1079.44 1256.58 88.36 o -15 1 1 67479.83 65403.85 1145.22 o -13 1 1 134.97 153.65 70.63 o -11 1 1 9518.21 10154.76 269.66 o -9 1 1 8757.33 7002.46 136.14 o -7 1 1 13565.32 10977.59 196.40 o -5 1 1 25001.12 22176.75 312.06 o 3 1 1 42859.88 35176.63 766.60 o 5 1 1 16398.34 14036.36 230.36 o 7 1 1 5486.58 3929.21 70.56 o 9 1 1 50644.07 55221.41 1048.38 o 11 1 1 7075.44 6911.07 171.61 o 13 1 1 6138.34 6376.71 163.37 o 15 1 1 408.22 560.41 70.94 o 17 1 1 172928.22 173995.08 3068.85 o 19 1 1 789.21 1169.62 93.44 o 21 1 1 41633.55 41054.71 840.25 o 23 1 1 4741.35 4254.87 199.51 o 25 1 1 1788.94 1681.68 152.91 o 27 1 1 86022.84 81879.45 1868.01 o 29 1 1 1286.10 1028.24 139.55 o 31 1 1 21004.69 19748.33 711.25 o 33 1 1 2797.30 2562.66 318.49 o 35 1 1 2789.01 2616.13 272.02 o 37 1 1 701.85 642.16 209.37 o 39 1 1 3539.68 3908.93 324.03 o 41 1 1 1305.53 1821.80 306.18 o 43 1 1 4409.14 4464.59 347.95 o 45 1 1 2.44 231.80 251.53 o 47 1 1 14855.70 15321.57 710.49 o 49 1 1 283.24 503.04 335.19 o 51 1 1 3786.88 4558.54 444.27 o 53 1 1 3185.82 2892.01 545.90 o -52 2 1 20.87 183.41 345.67 o -50 2 1 848.87 1109.87 385.89 o -48 2 1 23219.67 26961.53 1193.34 o -46 2 1 590.88 361.97 295.96 o -44 2 1 23188.63 24422.80 1004.39 o -42 2 1 2407.54 2688.95 341.84 o -40 2 1 13.52 153.15 166.59 o -38 2 1 12789.74 11991.28 493.10 o -36 2 1 592.46 516.17 184.34 o -34 2 1 2277.49 2224.53 206.23 o -32 2 1 26090.92 26326.35 675.27 o -30 2 1 4166.24 4295.41 194.40 o -28 2 1 48791.68 45612.67 909.30 o -26 2 1 61637.14 62435.44 1129.95 o -24 2 1 9731.51 9121.56 284.25 o -22 2 1 1105.52 700.79 129.41 o -20 2 1 24270.03 24787.35 462.53 o -18 2 1 118954.01 114760.72 2094.68 o -16 2 1 13196.30 13758.50 276.46 o -14 2 1 118476.60 116906.42 1837.12 o -12 2 1 40.44 99.05 63.47 o -10 2 1 18456.36 20202.36 459.24 o -8 2 1 18706.08 20194.04 472.88 o -6 2 1 2645.87 3588.85 167.94 o -4 2 1 9105.57 7257.69 123.46 o -2 2 1 104536.25 100952.65 1739.58 o 0 2 1 153578.03 142461.67 2271.42 o 2 2 1 162.42 1705.08 138.24 o 4 2 1 2474.04 1947.75 241.00 o 6 2 1 186357.05 207368.59 4487.95 o 8 2 1 426.53 17.84 67.89 o 10 2 1 55655.05 48927.72 605.90 o 12 2 1 52766.77 52650.17 678.82 o 14 2 1 12950.61 14991.50 244.14 o 16 2 1 116381.92 110999.82 1838.65 o 18 2 1 79160.72 81119.27 1386.18 o 20 2 1 54619.02 52204.64 946.67 o 22 2 1 339.70 218.12 95.92 o 24 2 1 36193.92 37353.07 779.52 o 26 2 1 23835.06 21609.22 475.33 o 28 2 1 66444.70 66937.76 1290.73 o 30 2 1 4947.09 4200.51 245.19 o 32 2 1 6994.88 7235.99 288.70 o 34 2 1 2787.02 2433.89 283.36 o 36 2 1 20867.26 19300.12 627.93 o 38 2 1 2109.77 1729.67 245.76 o 40 2 1 1293.72 1538.14 252.89 o 42 2 1 11055.95 11540.46 545.18 o 44 2 1 672.74 666.73 363.82 o 46 2 1 28687.78 30576.45 1167.71 o 48 2 1 4633.60 4156.65 438.20 o 50 2 1 4468.97 6406.79 610.69 o 52 2 1 5356.08 4972.73 599.62 o -53 3 1 612.18 240.81 517.96 o -51 3 1 636.26 804.89 409.45 o -49 3 1 7589.28 7867.34 579.28 o -47 3 1 26863.73 29033.41 1234.80 o -45 3 1 20506.12 20711.94 868.52 o -43 3 1 18180.00 17999.89 773.86 o -41 3 1 6303.51 6941.17 549.07 o -39 3 1 12723.83 12377.72 641.92 o -37 3 1 29425.75 29182.81 944.31 o -35 3 1 9040.25 8223.52 363.42 o -33 3 1 45152.42 45185.56 1183.69 o -31 3 1 13294.83 11891.82 382.73 o -29 3 1 85308.17 85766.67 1945.50 o -27 3 1 105.33 314.75 110.83 o -25 3 1 21965.31 23472.46 541.77 o -23 3 1 14538.73 13751.49 752.39 o -21 3 1 8406.50 8648.82 325.86 o -19 3 1 67597.66 66247.03 1486.64 o -17 3 1 126079.10 122544.25 2335.95 o -15 3 1 28568.19 29172.19 614.33 o -13 3 1 228203.17 220837.58 3717.34 o -11 3 1 151.11 462.97 51.44 o -9 3 1 182490.88 182897.05 2781.52 o -7 3 1 2983.41 5221.60 224.46 o -5 3 1 90641.97 92087.79 1432.36 o -3 3 1 150391.80 156219.33 3075.84 o -1 3 1 3295.54 3165.86 127.80 o 1 3 1 29866.83 30356.73 750.68 o 3 3 1 711.07 1569.79 151.77 o 5 3 1 631.66 2377.17 218.67 o 7 3 1 6618.49 5092.70 127.44 o 9 3 1 1178.66 944.64 115.23 o 11 3 1 19036.37 19609.07 545.10 o 13 3 1 83726.11 90071.06 1812.31 o 15 3 1 37739.29 37046.32 611.64 o 17 3 1 59810.23 56214.82 1073.44 o 19 3 1 7573.21 7123.01 204.15 o 21 3 1 19137.75 19223.88 475.84 o 23 3 1 487.45 873.96 135.20 o 25 3 1 2784.36 3376.37 220.91 o 27 3 1 20959.55 21134.95 502.58 o 29 3 1 14069.51 14219.26 444.21 o 31 3 1 4149.58 3674.50 268.25 o 33 3 1 25292.67 26478.72 689.34 o 35 3 1 56554.44 57342.53 1390.52 o 37 3 1 8191.61 8345.78 450.37 o 39 3 1 409.88 484.96 242.82 o 41 3 1 16481.49 18180.63 747.28 o 43 3 1 6759.84 7091.86 486.51 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