# Structure factors for manuscript JZ1233 # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_cul1mee _shelx_title ' CUL1MEE ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 194.82 _exptl_crystal_F_000 534.00 _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 1 0 0 66.85 106.22 5.91 o 2 0 0 3635.44 3646.41 58.21 o 3 0 0 413.72 346.47 16.01 o 4 0 0 4832.71 4964.17 98.08 o 5 0 0 995.68 976.99 34.80 o 6 0 0 894.21 870.07 38.57 o 7 0 0 940.57 1007.10 46.47 o 8 0 0 1222.30 1339.04 55.01 o 9 0 0 15.31 71.63 42.97 o 1 1 0 1810.61 1888.95 34.82 o 2 1 0 7.67 11.52 18.71 o 3 1 0 1.80 2.06 20.84 o 4 1 0 1403.75 1454.79 55.74 o 5 1 0 230.85 226.16 14.16 o 6 1 0 94.90 86.72 30.38 o 7 1 0 99.73 57.34 36.49 o 8 1 0 217.39 209.37 18.50 o 9 1 0 0.98 21.63 36.07 o 0 2 0 8167.42 8240.14 82.67 o 1 2 0 363.95 352.98 17.15 o 2 2 0 8.87 -28.10 21.06 o 3 2 0 6954.98 7269.80 107.54 o 4 2 0 1604.65 1715.66 59.66 o 5 2 0 739.86 729.87 33.37 o 6 2 0 145.65 143.70 13.45 o 7 2 0 231.50 267.85 16.08 o 8 2 0 1428.66 1329.22 56.72 o 9 2 0 329.11 315.87 14.66 o 1 3 0 664.00 736.44 35.16 o 2 3 0 782.75 777.51 39.50 o 3 3 0 423.34 451.89 21.49 o 4 3 0 224.87 256.76 13.16 o 5 3 0 0.98 23.83 27.81 o 6 3 0 442.97 469.78 19.00 o 7 3 0 102.81 39.13 39.13 o 8 3 0 11.73 71.85 39.20 o 0 4 0 1220.67 1196.04 46.56 o 1 4 0 1040.51 966.51 43.71 o 2 4 0 157.38 138.37 10.88 o 3 4 0 48.35 66.02 21.98 o 4 4 0 74.29 73.98 11.10 o 5 4 0 662.37 665.29 30.45 o 6 4 0 1550.03 1619.61 81.49 o 7 4 0 3.04 11.81 11.81 o 8 4 0 485.30 486.63 20.56 o 1 5 0 47.67 51.72 9.11 o 2 5 0 62.70 69.07 26.32 o 3 5 0 120.82 128.69 11.03 o 4 5 0 285.14 280.59 16.72 o 5 5 0 16.84 -14.44 33.65 o 6 5 0 70.18 66.30 38.70 o 7 5 0 16.11 -114.03 37.99 < 8 5 0 392.50 384.81 14.51 o 0 6 0 1644.14 1573.31 65.28 o 1 6 0 1550.84 1336.12 62.93 o 2 6 0 2249.93 2102.81 78.46 o 3 6 0 1470.58 1393.63 68.40 o 4 6 0 6.31 23.76 33.29 o 5 6 0 382.70 438.18 26.75 o 6 6 0 475.99 441.17 24.19 o 7 6 0 300.71 321.77 13.66 o 1 7 0 0.15 -26.39 26.39 o 2 7 0 144.71 161.13 13.80 o 3 7 0 3.33 24.68 29.59 o 4 7 0 175.66 194.07 16.15 o 5 7 0 6.25 -29.81 35.78 o 6 7 0 121.24 86.22 39.77 o 7 7 0 19.44 74.19 44.53 o 0 8 0 357.34 391.86 20.35 o 1 8 0 141.23 113.40 15.44 o 2 8 0 907.54 919.70 42.77 o 3 8 0 969.29 973.50 45.26 o 4 8 0 49.08 12.24 36.64 o 5 8 0 315.19 345.25 13.30 o 6 8 0 502.39 533.59 21.91 o 1 9 0 55.32 65.59 11.95 o 2 9 0 10.91 55.34 36.92 o 3 9 0 195.88 206.45 19.35 o 4 9 0 237.74 240.17 13.73 o 5 9 0 0.60 -44.46 44.46 o 0 10 0 29.90 13.52 40.55 o 1 10 0 80.42 95.54 40.90 o 2 10 0 215.84 202.54 13.94 o 3 10 0 273.83 276.88 14.58 o -9 1 1 229.71 212.14 14.16 o -8 1 1 43.54 -48.94 36.71 o -7 1 1 1334.49 1281.02 51.67 o -6 1 1 441.07 428.10 17.15 o -5 1 1 430.72 382.79 17.43 o -4 1 1 7663.37 7746.16 120.67 o -3 1 1 27.12 16.36 20.42 o -2 1 1 2519.27 2454.52 49.85 o -1 1 1 615.82 527.85 22.07 o 0 1 1 13214.32 13176.61 89.74 o 1 1 1 4956.38 4868.70 61.52 o 2 1 1 3848.30 3777.92 66.89 o 3 1 1 8744.12 9074.45 120.64 o 4 1 1 3791.14 3984.26 91.88 o 5 1 1 1509.38 1477.74 66.84 o 6 1 1 1471.70 1429.61 72.38 o 7 1 1 46.09 -16.22 37.84 o 8 1 1 564.50 592.30 25.47 o 9 1 1 669.18 728.77 29.74 o -9 2 1 0.61 21.63 43.25 o -8 2 1 162.50 50.08 43.82 o -7 2 1 113.21 63.74 37.21 o -6 2 1 10.35 -13.30 31.09 o -5 2 1 733.54 818.89 36.58 o -4 2 1 183.20 190.59 11.74 o -3 2 1 1.54 9.18 20.56 o -2 2 1 0.02 -13.94 19.14 o -1 2 1 1658.10 1713.50 42.05 o 0 2 1 225.72 178.53 8.68 o 1 2 1 724.86 649.95 21.93 o 2 2 1 92.15 61.25 21.06 o 3 2 1 4505.79 4729.97 89.88 o 4 2 1 736.54 758.87 31.45 o 5 2 1 185.58 174.51 15.51 o 6 2 1 62.96 74.77 32.72 o 7 2 1 130.57 83.23 38.84 o 8 2 1 96.66 97.67 13.02 o -9 3 1 215.51 237.89 14.87 o -8 3 1 324.26 357.06 25.97 o -7 3 1 163.73 172.23 16.65 o -6 3 1 980.20 831.73 37.57 o -5 3 1 1637.49 1485.33 66.98 o -4 3 1 2755.63 2759.43 81.35 o -3 3 1 2611.68 2448.50 69.18 o -2 3 1 468.05 428.23 19.64 o -1 3 1 796.63 691.52 24.42 o 0 3 1 301.66 338.98 14.37 o 1 3 1 10.31 -27.46 19.63 o 2 3 1 266.88 230.59 11.67 o 3 3 1 568.29 567.34 25.55 o 4 3 1 563.64 500.14 20.71 o 5 3 1 549.10 559.89 24.90 o 6 3 1 1057.86 1098.24 49.24 o 7 3 1 132.83 127.34 17.36 o 8 3 1 637.57 674.27 33.72 o -8 4 1 497.79 464.79 20.21 o -7 4 1 18.58 35.35 35.35 o -6 4 1 0.22 -5.05 30.30 o -5 4 1 64.65 43.18 34.50 o -4 4 1 125.14 142.92 11.03 o -3 4 1 54.53 68.65 9.39 o -2 4 1 1039.10 1117.85 48.69 o -1 4 1 272.38 281.96 14.73 o 0 4 1 10.11 11.88 21.41 o 1 4 1 118.91 145.98 10.10 o 2 4 1 89.16 79.18 28.24 o 3 4 1 669.69 849.21 32.80 o 4 4 1 812.48 873.13 34.58 o 5 4 1 8.06 45.10 27.03 o 6 4 1 94.26 89.49 36.85 o 7 4 1 52.10 109.91 36.64 o 8 4 1 0.04 -35.28 42.33 o -8 5 1 50.10 -50.01 42.90 o -7 5 1 754.46 745.81 37.92 o -6 5 1 246.09 269.84 16.50 o -5 5 1 1047.91 1038.33 47.82 o -4 5 1 42.11 66.58 29.17 o -3 5 1 1414.36 1354.20 62.21 o -2 5 1 168.32 164.27 13.16 o -1 5 1 1769.73 1708.87 64.44 o 0 5 1 1473.79 1515.50 57.17 o 1 5 1 849.07 780.19 31.24 o 2 5 1 2026.95 2029.64 71.27 o 3 5 1 1494.96 1413.44 64.56 o 4 5 1 245.11 225.02 12.95 o 5 5 1 580.79 545.58 24.83 o 6 5 1 150.33 170.88 17.07 o 7 5 1 118.14 124.06 13.09 o 8 5 1 131.23 119.44 52.29 o -7 6 1 8.30 -60.75 40.48 o -6 6 1 110.77 96.53 42.26 o -5 6 1 6.48 -21.34 32.01 o -4 6 1 826.17 828.98 37.93 o -3 6 1 27.05 51.15 29.81 o -2 6 1 86.01 70.50 11.74 o -1 6 1 37.10 -33.51 29.74 o 0 6 1 811.36 857.92 36.65 o 1 6 1 190.62 154.45 15.08 o 2 6 1 19.47 32.08 24.04 o 3 6 1 19.31 35.07 26.32 o 4 6 1 88.06 117.24 14.65 o 5 6 1 18.08 27.46 32.94 o 6 6 1 0.13 49.65 37.28 o 7 6 1 102.40 105.43 42.18 o -7 7 1 234.41 220.25 14.65 o -6 7 1 424.93 406.94 19.71 o -5 7 1 56.71 17.78 41.54 o -4 7 1 1154.83 1178.81 48.46 o -3 7 1 388.40 354.80 19.71 o -2 7 1 867.05 902.57 41.41 o -1 7 1 120.41 141.50 13.23 o 0 7 1 2229.24 2300.27 87.43 o 1 7 1 621.11 629.48 26.75 o 2 7 1 1150.09 1064.98 46.90 o 3 7 1 1135.64 1194.90 50.38 o 4 7 1 504.36 491.20 22.06 o 5 7 1 235.96 256.39 18.28 o 6 7 1 478.31 502.78 20.35 o -6 8 1 2.64 36.21 36.21 o -5 8 1 17.56 19.78 39.55 o -4 8 1 20.50 -30.52 36.56 o -3 8 1 18.85 22.62 33.93 o -2 8 1 40.62 80.24 37.42 o -1 8 1 255.41 258.81 20.70 o 0 8 1 57.42 56.41 30.73 o 1 8 1 32.84 31.23 36.49 o 2 8 1 0.37 48.87 10.88 o 3 8 1 0.74 46.10 28.81 o 4 8 1 17.85 80.88 37.35 o 5 8 1 14.84 -13.59 40.69 o 6 8 1 25.27 22.41 44.82 o -5 9 1 22.91 -81.02 44.18 o -4 9 1 132.40 102.58 47.88 o -3 9 1 367.93 368.02 19.35 o -2 9 1 464.65 456.26 24.69 o -1 9 1 290.80 287.56 18.00 o 0 9 1 2.08 59.47 35.71 o 1 9 1 353.50 355.15 24.05 o 2 9 1 14.63 -12.45 37.35 o 3 9 1 705.88 685.24 32.66 o 4 9 1 21.54 48.87 41.90 o -3 10 1 0.10 14.58 36.49 o -2 10 1 3.99 77.11 42.04 o -1 10 1 5.69 47.95 34.22 o 0 10 1 46.40 81.52 40.76 o 1 10 1 40.67 55.06 41.26 o 2 10 1 1.88 -63.52 42.40 o 3 10 1 117.06 140.28 51.72 o -9 0 2 764.99 846.19 41.62 o -8 0 2 28.38 18.00 35.99 o -7 0 2 4.46 15.15 35.43 o -6 0 2 993.41 990.31 41.99 o -5 0 2 236.17 218.41 13.66 o -4 0 2 4127.44 4136.83 88.85 o -3 0 2 221.11 218.92 12.17 o -2 0 2 607.09 569.23 20.36 o -1 0 2 6605.86 6322.25 68.71 o 0 0 2 871.01 796.26 25.57 o 1 0 2 1462.72 1439.32 38.05 o 2 0 2 23013.95 22555.76 181.58 o 3 0 2 2216.83 1999.66 59.27 o 4 0 2 2469.52 2367.45 72.72 o 5 0 2 1286.36 1310.87 62.63 o 6 0 2 619.85 577.04 23.62 o 7 0 2 3516.39 3486.00 118.29 o 8 0 2 270.89 284.14 13.23 o -9 1 2 21.53 27.96 41.90 o -8 1 2 103.25 120.86 12.09 o -7 1 2 61.53 56.20 15.37 o -6 1 2 215.10 233.70 17.00 o -5 1 2 1270.03 1330.59 59.08 o -4 1 2 585.59 581.37 27.54 o -3 1 2 1467.08 1619.12 50.70 o -2 1 2 1193.13 1285.67 39.17 o -1 1 2 3753.98 3848.53 57.53 o 0 1 2 169.65 149.92 7.97 o 1 1 2 18.93 42.90 18.57 o 2 1 2 41.28 -25.11 21.27 o 3 1 2 3.93 12.66 22.83 o 4 1 2 0.27 6.40 22.55 o 5 1 2 68.26 -7.90 27.74 o 6 1 2 1516.84 1482.19 71.74 o 7 1 2 170.62 124.78 45.39 o 8 1 2 0.33 -13.30 39.91 o -9 2 2 715.94 704.66 28.46 o -8 2 2 46.67 80.38 37.13 o -7 2 2 539.58 526.00 21.06 o -6 2 2 985.21 930.23 44.12 o -5 2 2 1289.40 1204.45 58.36 o -4 2 2 455.90 399.10 20.71 o -3 2 2 1744.12 1718.66 54.12 o -2 2 2 3765.88 3281.88 65.43 o -1 2 2 37953.62 36839.57 225.83 o 0 2 2 446.06 527.63 19.64 o 1 2 2 426.98 370.89 15.73 o 2 2 2 7.31 -8.75 19.70 o 3 2 2 271.71 233.50 13.73 o 4 2 2 1312.66 1244.43 57.80 o 5 2 2 2393.10 2482.28 86.73 o 6 2 2 666.12 655.52 29.60 o 7 2 2 445.93 418.69 23.26 o 8 2 2 88.31 101.87 40.76 o -9 3 2 16.99 44.03 44.03 o -8 3 2 17.51 6.40 38.48 o -7 3 2 11.54 -5.48 33.01 o -6 3 2 177.50 116.67 37.35 o -5 3 2 73.65 62.89 31.44 o -4 3 2 109.41 75.27 29.45 o -3 3 2 112.90 108.63 10.88 o -2 3 2 27.41 13.73 22.91 o -1 3 2 9636.88 9988.15 118.93 o 0 3 2 3367.65 3705.31 72.10 o 1 3 2 12.05 -4.41 21.91 o 2 3 2 271.05 318.10 12.81 o 3 3 2 5781.39 6378.99 117.08 o 4 3 2 35.69 62.67 25.82 o 5 3 2 348.93 351.10 17.57 o 6 3 2 8.67 -31.02 31.02 o 7 3 2 200.00 205.67 18.14 o 8 3 2 28.18 -28.03 42.11 o -8 4 2 109.07 146.62 13.30 o -7 4 2 611.78 619.28 29.24 o -6 4 2 181.26 186.24 15.08 o -5 4 2 1176.97 1198.68 43.13 o -4 4 2 1977.96 1607.85 70.06 o -3 4 2 2269.68 2353.04 73.07 o -2 4 2 1988.06 1795.52 58.75 o -1 4 2 2628.11 2424.40 67.19 o 0 4 2 104.91 81.53 10.17 o 1 4 2 1046.30 1046.25 48.76 o 2 4 2 1739.28 1734.56 63.79 o 3 4 2 120.28 73.42 27.96 o 4 4 2 278.97 256.40 16.29 o 5 4 2 166.83 194.43 14.23 o 6 4 2 506.82 578.57 33.08 o 7 4 2 57.00 108.20 38.20 o 8 4 2 520.48 513.24 21.98 o -8 5 2 211.93 212.28 14.16 o -7 5 2 166.79 106.57 50.15 o -6 5 2 24.22 87.64 32.86 o -5 5 2 3.36 14.30 28.67 o -4 5 2 122.16 125.42 12.52 o -3 5 2 1507.11 1360.51 63.00 o -2 5 2 0.04 -33.65 23.55 o -1 5 2 4.33 53.99 22.27 o 0 5 2 9.15 37.77 25.18 o 1 5 2 94.96 85.44 9.89 o 2 5 2 0.06 42.89 25.04 o 3 5 2 0.60 59.97 27.96 o 4 5 2 194.22 217.90 18.14 o 5 5 2 239.85 243.73 15.58 o 6 5 2 83.50 65.30 35.64 o 7 5 2 129.52 108.56 40.69 o -7 6 2 1218.84 1186.38 53.65 o -6 6 2 127.17 114.11 42.04 o -5 6 2 25.58 37.28 31.94 o -4 6 2 1015.16 927.30 42.77 o -3 6 2 249.67 258.25 17.22 o -2 6 2 122.88 95.75 31.94 o -1 6 2 533.91 450.82 22.91 o 0 6 2 2143.56 2242.75 79.67 o 1 6 2 1315.13 1422.92 66.62 o 2 6 2 703.45 782.35 37.64 o 3 6 2 569.39 599.30 27.46 o 4 6 2 1108.59 1038.47 45.83 o 5 6 2 775.47 759.77 39.99 o 6 6 2 131.58 116.03 45.10 o 7 6 2 502.18 501.57 21.84 o -7 7 2 68.01 -72.92 43.75 o -6 7 2 5.56 -13.09 39.20 o -5 7 2 94.79 47.45 41.54 o -4 7 2 793.70 799.06 37.78 o -3 7 2 13.52 9.96 34.79 o -2 7 2 29.27 56.06 32.72 o -1 7 2 32.80 9.03 31.58 o 0 7 2 144.02 116.67 13.45 o 1 7 2 279.15 267.00 18.43 o 2 7 2 0.81 4.84 33.93 o 3 7 2 38.00 -31.30 36.56 o 4 7 2 0.00 -5.69 34.29 o 5 7 2 4.57 50.51 37.92 o 6 7 2 0.32 -84.30 42.11 o -6 8 2 181.43 216.55 14.44 o -5 8 2 404.78 342.63 13.16 o -4 8 2 1662.61 1590.24 61.14 o -3 8 2 582.93 575.45 28.46 o -2 8 2 261.09 270.55 21.63 o -1 8 2 402.77 436.90 21.06 o 0 8 2 261.91 235.55 15.72 o 1 8 2 453.06 448.72 21.34 o 2 8 2 136.97 184.18 16.72 o 3 8 2 145.26 130.54 41.55 o 4 8 2 507.52 564.54 25.68 o 5 8 2 289.41 300.57 14.01 o -5 9 2 19.22 -14.73 44.18 o -4 9 2 14.69 0.00 41.12 o -3 9 2 1.46 45.46 38.98 o -2 9 2 16.25 56.06 37.35 o -1 9 2 9.24 60.75 36.42 o 0 9 2 29.42 0.00 36.35 o 1 9 2 134.42 153.66 18.42 o 2 9 2 0.33 -19.14 38.27 o 3 9 2 99.46 80.31 46.81 o 4 9 2 35.23 28.67 43.04 o -3 10 2 64.21 95.32 43.96 o -2 10 2 78.86 91.91 42.40 o -1 10 2 145.79 117.81 48.52 o 0 10 2 42.08 75.90 41.40 o 1 10 2 158.93 175.07 14.01 o 2 10 2 504.99 497.16 28.81 o -9 1 3 91.61 83.52 48.73 o -8 1 3 254.32 296.02 18.14 o -7 1 3 321.35 323.35 20.56 o -6 1 3 329.77 287.92 17.22 o -5 1 3 2651.22 2785.67 85.39 o -4 1 3 202.99 181.42 11.53 o -3 1 3 348.23 358.82 16.08 o -2 1 3 836.26 903.18 36.94 o -1 1 3 1857.48 1913.83 47.67 o 0 1 3 4676.45 4821.65 73.59 o 1 1 3 1614.30 1706.63 48.58 o 2 1 3 1114.91 1086.75 44.14 o 3 1 3 5533.83 5730.34 107.31 o 4 1 3 1162.45 1165.67 39.07 o 5 1 3 1620.11 1622.90 72.96 o 6 1 3 279.01 260.31 15.30 o 7 1 3 2478.31 2541.79 102.16 o 8 1 3 802.42 804.65 35.01 o -9 2 3 116.37 106.42 49.65 o -8 2 3 54.07 61.82 37.06 o -7 2 3 4.88 26.39 31.66 o -6 2 3 89.35 98.03 13.37 o -5 2 3 512.77 603.86 26.11 o -4 2 3 169.17 156.80 12.31 o -3 2 3 2306.34 2501.15 65.75 o -2 2 3 439.94 403.11 21.13 o -1 2 3 4318.82 4880.60 79.30 o 0 2 3 1278.98 1325.40 43.44 o 1 2 3 38.02 17.00 21.27 o 2 2 3 361.19 419.72 17.79 o 3 2 3 39.62 30.80 9.25 o 4 2 3 105.19 93.05 11.17 o 5 2 3 71.18 40.05 31.16 o 6 2 3 175.79 168.03 15.72 o 7 2 3 83.24 43.04 43.04 o 8 2 3 10.77 -7.11 42.75 o -9 3 3 398.56 402.60 14.66 o -8 3 3 538.85 519.94 25.68 o -7 3 3 280.27 270.70 16.58 o -6 3 3 664.33 763.68 33.01 o -5 3 3 1801.18 1900.44 76.17 o -4 3 3 1143.32 1262.70 57.58 o -3 3 3 2012.81 1868.92 63.24 o -2 3 3 3722.20 3689.53 80.14 o -1 3 3 12851.12 13477.37 148.64 o 0 3 3 1358.28 1211.24 48.42 o 1 3 3 2675.33 2848.79 70.47 o 2 3 3 2296.22 2228.09 69.37 o 3 3 3 455.78 413.39 20.35 o 4 3 3 699.46 743.65 36.00 o 5 3 3 292.26 291.47 18.78 o 6 3 3 42.62 -43.89 32.94 o 7 3 3 215.73 216.76 19.14 o 8 3 3 433.52 478.16 14.73 o -8 4 3 26.23 66.65 39.98 o -7 4 3 306.96 304.85 17.57 o -6 4 3 0.96 40.62 30.45 o -5 4 3 585.38 565.51 30.67 o -4 4 3 43.02 49.30 11.38 o -3 4 3 26.01 3.34 26.53 o -2 4 3 346.99 399.14 17.86 o -1 4 3 1764.01 1823.63 61.81 o 0 4 3 118.48 117.95 11.24 o 1 4 3 10.82 0.00 23.90 o 2 4 3 577.44 661.74 29.96 o 3 4 3 4.48 49.23 22.76 o 4 4 3 10.75 8.75 26.18 o 5 4 3 4.57 -40.33 30.23 o 6 4 3 160.02 145.55 17.43 o 7 4 3 25.99 73.63 40.19 o -8 5 3 66.99 -99.02 49.51 o -7 5 3 691.84 660.42 37.71 o -6 5 3 477.56 480.45 22.06 o -5 5 3 1585.94 1672.98 77.58 o -4 5 3 525.53 556.47 29.95 o -3 5 3 303.97 333.67 15.37 o -2 5 3 263.82 208.17 14.09 o -1 5 3 1449.57 1428.67 60.79 o 0 5 3 333.96 337.45 16.86 o 1 5 3 1604.14 1550.03 67.27 o 2 5 3 3711.90 3905.25 100.03 o 3 5 3 67.55 34.22 29.88 o 4 5 3 771.64 738.30 33.80 o 5 5 3 432.73 405.53 21.91 o 6 5 3 240.23 237.18 18.71 o 7 5 3 272.72 305.48 14.23 o -7 6 3 5.63 60.47 40.33 o -6 6 3 35.20 66.51 36.28 o 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