# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2005src1566gsq _shelx_title ' 2005src1566 in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1238.28 _exptl_crystal_F_000 11814.00 _reflns_d_resolution_high 0.7702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 24.5955 _cell_length_b 24.5955 _cell_length_c 48.2782 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 4 0 265757.72 378267.22 7299.91 o -4 5 0 273223.75 285554.50 5130.32 o -1 5 0 352713.09 337735.19 5730.82 o -3 6 0 52396.34 50243.01 999.22 o 0 6 0 230843.41 231656.31 3134.28 o -5 7 0 197185.05 225546.02 4100.13 o -2 7 0 96791.36 116822.95 1900.46 o -7 8 0 54905.78 55399.36 1417.80 o -4 8 0 248889.52 250816.13 2681.97 o -1 8 0 43069.69 35506.41 623.07 o -6 9 0 481548.66 541990.06 8953.70 o -3 9 0 62386.14 84024.15 1591.45 o 0 9 0 12422.43 14095.70 496.85 o -8 10 0 13256.79 15694.91 939.09 o -5 10 0 28170.46 28689.00 607.10 o -2 10 0 6691.25 4872.41 349.18 o -10 11 0 19344.52 16693.84 672.40 o -7 11 0 13252.44 12254.64 678.58 o -4 11 0 7611.06 9553.88 355.31 o -1 11 0 8716.58 7637.00 502.16 o -9 12 0 320396.03 320275.72 5792.98 o -6 12 0 112012.27 112934.37 3790.56 o -3 12 0 2039.37 8455.25 445.76 o 0 12 0 1651.39 2845.76 330.31 o -11 13 0 206858.36 193532.39 3774.73 o -8 13 0 428897.47 397889.25 6605.48 o -5 13 0 11274.75 12167.18 521.62 o -2 13 0 8461.72 11748.28 520.81 o -13 14 0 48306.17 48014.80 1544.12 o -10 14 0 715932.06 701773.69 12608.18 o -7 14 0 450.96 2126.71 384.45 o -4 14 0 166.03 2769.92 431.65 o -1 14 0 25631.26 26243.00 768.48 o -12 15 0 52790.79 52839.10 1213.10 o -9 15 0 194406.89 193642.83 3454.42 o -6 15 0 691.38 1273.98 331.34 o -3 15 0 51441.78 48609.89 1031.29 o 0 15 0 40494.43 44656.84 1206.82 o -14 16 0 2176.48 4344.79 533.27 o -11 16 0 298193.22 276516.81 4809.78 o -8 16 0 72023.46 66856.17 1601.06 o -5 16 0 220.12 2682.85 526.10 o -2 16 0 309.59 3285.81 688.50 o -16 17 0 2331.87 2445.95 603.82 o -13 17 0 48600.65 48060.02 1427.25 o -10 17 0 3898.34 2135.57 440.83 o -7 17 0 14800.33 14418.64 717.46 o -4 17 0 22565.50 21505.90 853.88 o -1 17 0 26158.71 28204.74 1129.77 o -15 18 0 617.15 1472.35 567.89 o -12 18 0 17266.80 15909.13 688.65 o -9 18 0 16469.20 16672.63 620.07 o -6 18 0 5527.17 8806.26 792.91 o -3 18 0 7560.80 12483.57 828.65 o 0 18 0 5999.28 5690.23 736.60 o -17 19 0 63763.06 66501.18 2317.06 o -14 19 0 31394.34 29482.04 1198.04 o -11 19 0 6413.43 7284.03 569.40 o -8 19 0 4297.04 4740.98 611.35 o -5 19 0 14480.96 18298.40 877.23 o -2 19 0 10.49 1927.81 732.12 o -19 20 0 3819.22 3338.33 843.71 o -16 20 0 17177.65 18240.49 1023.11 o -13 20 0 4508.00 6197.30 737.01 o -10 20 0 28886.10 31806.94 1119.26 o -7 20 0 1337.54 1623.07 662.11 o -4 20 0 3843.26 4558.40 698.45 o -1 20 0 6461.88 8564.67 1261.57 o -18 21 0 15347.69 17532.56 1177.39 o -15 21 0 4185.36 3867.12 766.23 o -12 21 0 4163.36 4674.67 844.06 o -9 21 0 1577.88 5247.64 699.64 o -6 21 0 256.46 2063.64 712.79 o -3 21 0 6528.46 7472.77 826.67 o 0 21 0 25136.66 26367.04 1112.89 o -20 22 0 8567.96 7785.26 1061.92 o -17 22 0 406.02 1582.58 859.60 o -14 22 0 245.91 1225.79 753.42 o -11 22 0 26216.86 19540.63 1839.35 o -8 22 0 47264.57 47304.21 1719.30 o -5 22 0 141259.42 134346.80 3411.89 o -2 22 0 1530.89 1459.59 740.58 o -22 23 0 22.62 337.07 832.52 o -19 23 0 16801.19 20580.13 1710.55 o -16 23 0 237.45 1256.40 764.96 o -13 23 0 1574.78 3873.15 983.49 o -10 23 0 1591.53 1169.76 784.24 o -7 23 0 52093.38 44797.99 1691.04 o -4 23 0 58309.61 47919.65 1758.19 o -1 23 0 2005.11 2982.64 1287.52 o -21 24 0 58.44 924.82 1020.85 o -18 24 0 26513.81 28221.08 1420.03 o -15 24 0 12589.62 13652.19 1123.18 o -12 24 0 2558.80 3354.15 962.26 o -9 24 0 2670.69 5038.19 936.26 o -6 24 0 43674.88 45875.64 1598.62 o -3 24 0 1369.57 3384.33 1029.35 o 0 24 0 8680.25 8636.23 1694.91 o -23 25 0 4144.24 5249.36 1318.40 o -20 25 0 130.60 1978.96 900.32 o -17 25 0 19129.01 14119.41 1811.15 o -14 25 0 3048.13 5262.00 1047.28 o -11 25 0 1589.15 4766.33 1082.34 o -8 25 0 1277.06 2273.52 1008.90 o -5 25 0 9556.86 10632.15 1122.01 o -2 25 0 189.29 1341.75 1034.30 o -25 26 0 1305.42 1444.21 1135.69 o -22 26 0 65.72 1381.58 1008.20 o -19 26 0 63485.45 68125.82 3942.92 o -16 26 0 3366.86 3808.79 1079.94 o -13 26 0 675.39 1301.87 889.62 o -10 26 0 61.34 1423.35 1059.00 o -7 26 0 924.83 1831.92 862.49 o -4 26 0 3666.40 2424.48 991.52 o -1 26 0 5344.34 7582.22 1524.54 o -24 27 0 1409.58 1089.82 1169.61 o -21 27 0 3883.35 4567.86 1370.59 o -18 27 0 49245.98 52018.64 2479.61 o -15 27 0 362.49 1106.49 895.25 o -12 27 0 3834.05 4968.06 1229.91 o -9 27 0 14611.99 17078.70 1307.39 o -6 27 0 521.64 2251.86 1145.72 o -3 27 0 1142.11 1907.72 1095.23 o 0 27 0 114.24 171.07 1104.81 o -26 28 0 333.67 1329.62 1289.79 o -23 28 0 2449.19 1732.01 1444.76 o -20 28 0 31929.43 33139.51 1765.27 o -17 28 0 3023.42 3168.54 1570.17 o -14 28 0 2962.66 3275.64 1329.41 o -11 28 0 566.67 1163.71 1200.62 o -8 28 0 3597.91 1834.70 960.93 o -5 28 0 3550.78 3269.59 1260.88 o -2 28 0 301.78 1274.93 1201.58 o -25 29 0 1196.18 3535.45 1331.29 o -22 29 0 2610.56 1963.14 1299.83 o -19 29 0 1170.44 3329.32 2453.47 o -16 29 0 21.44 1353.83 822.46 o -13 29 0 4788.80 9110.99 1973.78 o -10 29 0 7448.42 8648.62 1565.25 o -7 29 0 606.62 1182.84 1245.93 o -4 29 0 472.99 359.10 1369.82 o -24 30 0 501.58 21.56 1270.07 o -21 30 0 2885.28 3441.89 1406.53 o -18 30 0 1794.45 3016.58 1184.29 o -15 30 0 28.18 3073.73 2161.73 o -12 30 0 0.82 847.52 995.04 o -9 30 0 861.75 2267.75 1630.40 o -6 30 0 1300.73 2865.00 1623.98 o -20 31 0 11.45 1301.14 1360.74 o -17 31 0 6473.62 6384.97 1790.08 o -14 31 0 29.18 906.69 974.94 o -11 31 0 50.61 700.56 1443.32 o -5 3 1 135691.42 107578.01 1196.65 o 1 3 1 241842.20 146048.45 1615.78 o -7 4 1 16634.83 13723.74 318.07 o -1 4 1 235903.30 335175.47 5811.28 o 2 4 1 14518.63 15245.05 383.40 o -9 5 1 15845.49 17912.38 640.73 o -6 5 1 284142.25 296194.78 3856.97 o -3 5 1 314577.41 263726.59 3084.79 o 0 5 1 509377.91 469611.53 13059.29 o 3 5 1 7335.09 9380.33 417.28 o -11 6 1 9725.51 10884.62 323.91 o -8 6 1 207437.30 180213.11 2214.42 o -5 6 1 25273.21 13056.57 291.57 o -2 6 1 822132.31 816143.75 13223.01 o 1 6 1 45.02 167.66 303.19 o 4 6 1 185633.47 165462.20 1672.09 o -13 7 1 28476.67 29654.68 764.45 o -10 7 1 2915.70 4771.57 363.13 o -7 7 1 72466.91 68180.62 1028.89 o -4 7 1 13889.81 8390.37 467.91 o -1 7 1 30658.60 27672.81 450.11 o 2 7 1 15866.07 17029.92 623.36 o 5 7 1 302038.91 312712.84 3600.35 o -15 8 1 5768.74 6308.91 386.83 o -12 8 1 9632.90 8402.07 499.24 o -9 8 1 8725.67 7016.19 295.10 o -6 8 1 191907.92 171197.47 1863.38 o -3 8 1 691943.81 690904.06 11731.80 o 0 8 1 280244.03 271606.34 4430.68 o 3 8 1 31701.08 28877.23 450.05 o 6 8 1 41239.84 36754.91 922.20 o -17 9 1 25354.75 23666.95 763.90 o -14 9 1 13980.83 20295.63 618.72 o -11 9 1 82997.02 95534.43 1726.84 o -8 9 1 5125.21 4919.43 673.88 o -5 9 1 49022.98 58471.55 1721.20 o -2 9 1 186016.80 167996.22 3409.64 o 1 9 1 160989.83 155904.58 2150.29 o 4 9 1 267235.97 264426.97 3396.38 o 7 9 1 34749.63 31088.07 944.90 o -19 10 1 9963.75 10816.38 704.64 o -16 10 1 670.56 1912.94 536.18 o -13 10 1 2507.34 2430.03 435.27 o -10 10 1 39731.87 36363.85 852.54 o -7 10 1 116969.60 107733.16 1061.62 o -4 10 1 18181.85 22884.86 555.75 o -1 10 1 117109.28 115081.96 1853.57 o 2 10 1 283778.19 267640.63 4330.89 o 5 10 1 280835.22 265398.78 4075.87 o 8 10 1 8661.82 8424.88 612.28 o -21 11 1 5571.88 4725.73 717.36 o -18 11 1 6416.91 9759.91 691.01 o -15 11 1 41326.61 39252.63 1189.62 o -12 11 1 10897.25 11152.95 372.14 o -9 11 1 141652.86 155869.97 2040.58 o -6 11 1 498.63 425.43 378.31 o -3 11 1 130864.83 130758.09 2007.39 o 0 11 1 197.47 2739.40 358.42 o 3 11 1 113415.05 122394.76 1840.25 o 6 11 1 74143.55 77235.32 1332.87 o 9 11 1 9400.51 10954.63 699.46 o -23 12 1 1225.53 875.24 811.50 o -20 12 1 12544.15 13431.90 720.34 o -17 12 1 10703.30 11844.70 812.03 o -14 12 1 122636.17 115900.66 2376.13 o -11 12 1 7842.80 8176.19 468.78 o -8 12 1 166519.28 161135.30 2035.22 o -5 12 1 654.47 5350.11 1913.56 o -2 12 1 129836.32 134303.06 2378.15 o 1 12 1 115370.48 115916.16 1976.71 o 4 12 1 105952.34 97027.75 1706.34 o 7 12 1 38370.11 37904.52 1217.51 o 10 12 1 152.73 1284.46 854.26 o -25 13 1 9270.74 9723.64 933.72 o -22 13 1 55.03 1296.63 681.69 o -19 13 1 36737.97 35144.77 1098.23 o -16 13 1 22852.97 21656.44 963.65 o -13 13 1 20051.56 20734.38 673.39 o -10 13 1 297844.03 275772.66 4130.05 o -7 13 1 13107.97 18580.37 3808.57 o -4 13 1 6061.08 6869.10 435.09 o -1 13 1 40343.85 41539.94 914.44 o 2 13 1 11312.68 12985.51 614.55 o 5 13 1 10628.04 8829.61 584.58 o 8 13 1 138.53 954.51 828.07 o 11 13 1 315.32 2828.68 976.62 o -27 14 1 10126.16 9923.51 946.39 o -24 14 1 13067.97 13178.66 1345.14 o -21 14 1 8094.36 9269.82 836.55 o -18 14 1 49835.23 52365.01 1495.50 o -15 14 1 9752.01 9767.86 665.36 o -12 14 1 43042.15 42346.14 955.31 o -9 14 1 338406.16 333915.75 5145.11 o -6 14 1 7949.30 6977.61 466.25 o -3 14 1 7722.40 9242.50 508.49 o 0 14 1 9702.97 9746.20 557.97 o 3 14 1 534.36 2738.48 663.52 o 6 14 1 19974.99 18753.46 1195.15 o 9 14 1 200.05 1956.33 1136.39 o 12 14 1 2366.46 2941.04 940.30 o -29 15 1 2412.33 3390.19 1075.47 o -26 15 1 6373.09 6734.72 1429.75 o -23 15 1 2313.82 3941.10 903.62 o -20 15 1 1903.01 2017.93 722.51 o -17 15 1 2444.36 1682.29 649.97 o -14 15 1 114.77 1049.34 430.39 o -11 15 1 249641.08 233947.23 4266.73 o -8 15 1 49364.33 46354.42 1623.49 o -5 15 1 6795.15 7423.98 499.26 o -2 15 1 21642.31 23117.25 747.12 o 1 15 1 1713.31 4497.07 589.81 o 4 15 1 2783.43 2590.81 790.21 o 7 15 1 1625.49 3867.83 1393.31 o 10 15 1 941.97 551.87 645.68 o 13 15 1 3670.72 5735.30 1451.53 o -31 16 1 721.05 1932.86 1242.57 o -28 16 1 7531.78 10339.67 1374.44 o -25 16 1 3597.46 6106.39 1347.07 o -22 16 1 124434.80 124952.10 3663.29 o -19 16 1 1050.02 1925.55 695.78 o -16 16 1 6752.00 6441.41 725.67 o -13 16 1 5073.35 5332.30 568.39 o -10 16 1 38841.57 37662.64 833.46 o -7 16 1 77868.56 78849.84 1538.05 o -4 16 1 34959.94 37496.91 987.80 o -1 16 1 73019.40 81388.92 1923.66 o 2 16 1 157.05 1092.78 608.54 o 5 16 1 31.71 1167.81 714.38 o 8 16 1 7806.60 7379.58 1076.26 o 11 16 1 902.77 1330.22 731.93 o 14 16 1 1628.50 931.15 812.98 o -30 17 1 9619.13 6915.82 1629.18 o -27 17 1 23.28 548.68 1066.94 o -24 17 1 65406.11 63419.62 1948.94 o -21 17 1 14593.80 11674.46 898.24 o -18 17 1 5174.10 5481.77 960.46 o -15 17 1 17250.41 16252.12 1102.28 o -12 17 1 41938.07 40220.57 971.73 o -9 17 1 16.37 2313.25 597.76 o -6 17 1 21324.65 23777.61 757.01 o -3 17 1 654.82 1636.37 625.86 o 0 17 1 5451.88 5806.61 769.90 o 3 17 1 10398.86 10811.78 847.77 o 6 17 1 344.89 2737.51 906.70 o 9 17 1 17988.28 18740.88 1744.55 o 12 17 1 15.87 529.23 857.92 o -29 18 1 1194.01 3179.54 989.89 o -26 18 1 661.14 2724.97 1035.98 o -23 18 1 48509.66 44093.04 1893.11 o -20 18 1 6671.04 6537.02 875.48 o -17 18 1 26138.29 28953.31 889.00 o -14 18 1 26755.05 25444.06 1105.37 o -11 18 1 243.21 1953.27 623.85 o -8 18 1 10598.86 10785.17 582.88 o -5 18 1 1073.30 3270.55 640.89 o -2 18 1 12309.48 13901.05 863.08 o 1 18 1 12541.53 12089.19 834.25 o 4 18 1 23466.80 22489.73 1211.75 o 7 18 1 60939.95 61578.64 7122.33 o 10 18 1 14488.05 13483.83 1214.30 o 13 18 1 6839.10 9569.18 1693.45 o -31 19 1 948.18 1028.76 1185.82 o -28 19 1 4379.60 3209.57 1127.76 o -25 19 1 15115.46 14113.73 1106.59 o -22 19 1 12047.77 9826.70 1257.85 o -19 19 1 368.81 1876.88 751.14 o -16 19 1 2899.32 3402.99 928.66 o -13 19 1 23985.57 22292.19 938.42 o -10 19 1 50625.62 47717.23 1250.74 o -7 19 1 397.88 1285.90 641.17 o -4 19 1 5149.97 7316.83 860.69 o -1 19 1 8036.40 8488.16 757.82 o 2 19 1 15.51 855.96 765.51 o 5 19 1 895.15 1732.39 1044.85 o 8 19 1 78797.72 77902.71 3302.14 o 11 19 1 1797.24 3040.84 1393.71 o -30 20 1 189.16 574.42 1730.33 o -27 20 1 3195.78 3258.93 1287.47 o -24 20 1 81.61 2255.87 1122.44 o -21 20 1 7109.55 6141.97 800.87 o -18 20 1 1596.63 2466.49 828.49 o -15 20 1 6160.30 6272.20 852.16 o -12 20 1 296.16 1777.36 732.81 o -9 20 1 8261.12 7747.66 619.80 o -6 20 1 1026.31 1168.23 670.92 o -3 20 1 1687.99 3232.08 726.53 o 0 20 1 194.07 992.22 767.10 o 3 20 1 77.40 1977.45 1217.09 o 6 20 1 35183.35 34160.11 1858.48 o 9 20 1 11205.54 13436.73 1437.03 o -29 21 1 378.86 2733.62 1627.37 o -26 21 1 7008.43 6939.32 1155.14 o -23 21 1 2324.54 4370.03 999.46 o -20 21 1 9723.08 7815.69 933.13 o -17 21 1 26370.61 24812.19 1682.47 o -14 21 1 825.86 2205.94 720.02 o -11 21 1 37546.75 41821.90 1363.49 o -8 21 1 16634.78 16344.24 1268.07 o -5 21 1 44085.76 43559.82 1476.47 o -2 21 1 142.96 3026.71 813.69 o 1 21 1 35440.38 37123.92 1549.12 o 4 21 1 2188.84 2642.40 1044.92 o 7 21 1 1814.12 4080.28 1290.19 o 10 21 1 2579.26 6606.49 1475.62 o -31 22 1 50.61 6263.01 3535.74 o -28 22 1 1.09 1792.20 1343.34 o -25 22 1 12.68 1219.41 985.85 o -22 22 1 1126.91 3130.56 1106.65 o -19 22 1 1184.04 2717.21 864.22 o -16 22 1 83.99 1728.24 805.61 o -13 22 1 11765.36 10409.48 883.28 o -10 22 1 4408.07 6104.79 862.81 o -7 22 1 16738.63 16325.18 1120.82 o -4 22 1 30195.13 33796.91 1939.37 o -1 22 1 15644.67 17607.71 1106.31 o 2 22 1 714.13 1781.42 817.77 o 5 22 1 87.90 2547.85 1188.06 o 8 22 1 2454.68 3217.90 1829.15 o -30 23 1 701.81 2641.11 1445.44 o -27 23 1 3500.57 6939.76 1439.44 o -24 23 1 9019.50 10145.82 1444.33 o -21 23 1 1704.32 2387.46 859.01 o -18 23 1 1164.96 1457.36 759.94 o -15 23 1 3619.12 3899.91 905.19 o -12 23 1 13084.03 15944.10 1095.66 o -9 23 1 2280.63 3954.61 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