# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 040604G in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 273.32 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.7998 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 7.0262 _cell_length_b 15.4079 _cell_length_c 12.6242 _cell_angle_alpha 90.000 _cell_angle_beta 96.146 _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 0 264.12 294.31 45.51 o 4 0 0 607.96 477.04 30.10 o 6 0 0 3963.71 4243.62 159.16 o 8 0 0 584.67 476.86 76.71 o 1 1 0 1986.27 2088.91 34.58 o 3 1 0 7074.36 7501.00 308.36 o 5 1 0 5867.81 5463.30 112.62 o 7 1 0 86.33 49.62 38.85 o 0 2 0 13090.88 11345.20 125.79 o 2 2 0 416.75 383.66 32.77 o 4 2 0 2155.68 1930.59 72.69 o 6 2 0 2476.63 2493.97 88.10 o 8 2 0 570.97 653.39 65.66 o 1 3 0 16955.98 17646.38 514.95 o 3 3 0 952.17 1196.59 41.85 o 5 3 0 3222.40 3056.15 93.57 o 7 3 0 206.60 216.81 43.87 o 0 4 0 5568.49 5773.06 94.45 o 2 4 0 20812.63 22085.70 489.62 o 4 4 0 2208.08 2303.79 48.53 o 6 4 0 283.62 327.37 34.65 o 8 4 0 879.93 866.23 74.77 o 1 5 0 5524.92 5346.04 151.97 o 3 5 0 19401.65 20124.42 641.42 o 5 5 0 1087.76 988.72 39.00 o 7 5 0 1.38 -9.28 29.81 o 0 6 0 13656.88 11706.51 889.54 o 2 6 0 2216.32 2170.80 90.41 o 4 6 0 497.89 480.07 27.76 o 6 6 0 386.74 380.35 30.93 o 8 6 0 99.51 115.72 51.90 o 1 7 0 450.21 465.09 18.97 o 3 7 0 4012.11 3898.83 123.67 o 5 7 0 993.85 1007.00 40.12 o 7 7 0 3288.65 3366.95 206.42 o 0 8 0 42.99 72.49 41.67 o 2 8 0 2758.86 2881.51 94.13 o 4 8 0 2.16 40.42 20.79 o 6 8 0 1714.28 1595.20 58.99 o 1 9 0 6552.30 6379.23 61.97 o 3 9 0 1652.18 1671.93 78.51 o 5 9 0 582.35 512.89 38.95 o 7 9 0 254.86 301.73 44.02 o 0 10 0 315.13 341.34 27.95 o 2 10 0 403.14 389.10 21.67 o 4 10 0 115.38 149.23 24.67 o 6 10 0 381.73 389.69 64.34 o 1 11 0 1601.31 1612.57 44.94 o 3 11 0 2165.35 2128.09 147.16 o 5 11 0 502.77 525.25 43.02 o 7 11 0 16.16 36.22 50.92 o 0 12 0 104.94 43.70 49.61 o 2 12 0 132.89 138.92 31.28 o 4 12 0 108.41 88.50 52.92 o 6 12 0 527.05 453.06 58.10 o 1 13 0 32.28 29.04 36.19 o 3 13 0 100.96 115.90 38.36 o 5 13 0 1824.85 2040.09 94.78 o 0 14 0 6112.10 6175.85 185.91 o 2 14 0 420.13 353.95 37.07 o 4 14 0 540.96 563.47 61.21 o 6 14 0 16.76 31.16 69.21 o 1 15 0 2160.91 2282.30 87.27 o 3 15 0 2.05 -37.03 37.03 o 5 15 0 26.08 48.66 52.46 o 0 16 0 961.13 1087.81 95.25 o 2 16 0 76.06 143.15 103.46 o 4 16 0 459.88 409.21 56.28 o 1 17 0 12.29 38.85 33.28 o 3 17 0 152.08 203.39 82.23 o 0 18 0 89.76 42.20 65.76 o 2 18 0 899.91 899.63 73.19 o 1 19 0 33.04 71.73 43.21 o -7 1 1 55.09 43.30 36.78 o -5 1 1 10789.08 10838.07 261.45 o -3 1 1 272.56 250.19 22.68 o -1 1 1 6987.68 7767.56 148.50 o 1 1 1 33810.36 35757.44 618.86 o 3 1 1 2496.99 2513.06 75.05 o 5 1 1 500.27 508.84 47.44 o 7 1 1 600.79 505.81 51.15 o -8 2 1 47.88 76.21 45.99 o -6 2 1 44.95 56.62 40.01 o -4 2 1 514.66 456.82 30.16 o -2 2 1 8173.04 8803.36 224.98 o 0 2 1 1717.20 1428.13 113.34 o 2 2 1 21.22 17.97 12.34 o 4 2 1 7111.53 7164.16 212.99 o 6 2 1 756.66 706.43 52.87 o 8 2 1 301.88 309.80 50.49 o -7 3 1 2276.76 2410.37 94.78 o -5 3 1 294.77 327.62 28.06 o -3 3 1 5.45 2.06 12.89 o -1 3 1 23.10 84.78 21.86 o 1 3 1 95.56 126.65 11.95 o 3 3 1 9442.18 10113.35 150.97 o 5 3 1 8881.98 8889.97 256.60 o 7 3 1 762.50 772.11 62.97 o -8 4 1 10.36 12.18 67.88 o -6 4 1 508.20 518.58 41.13 o -4 4 1 238.56 195.17 22.62 o -2 4 1 25018.35 26117.28 1042.33 o 0 4 1 17581.71 16666.46 566.48 o 2 4 1 1217.32 1305.54 50.15 o 4 4 1 4748.21 5017.25 116.94 o 6 4 1 380.86 396.87 38.17 o 8 4 1 14.56 65.63 50.01 o -7 5 1 3.88 37.11 33.13 o -5 5 1 263.03 262.73 26.69 o -3 5 1 32821.46 34800.08 904.90 o -1 5 1 89.22 89.91 10.92 o 1 5 1 12996.17 12506.64 279.07 o 3 5 1 1994.80 2201.14 108.35 o 5 5 1 910.12 886.53 50.98 o 7 5 1 173.69 185.41 38.66 o -8 6 1 1191.60 1112.94 64.29 o -6 6 1 92.33 115.66 27.02 o -4 6 1 229.50 199.93 23.83 o -2 6 1 2799.89 2590.64 103.57 o 0 6 1 514.17 548.78 15.45 o 2 6 1 9735.39 9285.45 207.61 o 4 6 1 1850.29 1984.51 89.74 o 6 6 1 935.25 1044.86 50.91 o 8 6 1 674.90 586.35 63.90 o -7 7 1 62.21 50.46 36.17 o -5 7 1 579.01 508.80 32.45 o -3 7 1 2895.67 2989.93 90.70 o -1 7 1 1249.53 1195.68 24.44 o 1 7 1 5415.54 5635.86 100.01 o 3 7 1 248.90 256.50 17.78 o 5 7 1 724.77 744.20 36.56 o 7 7 1 163.73 245.51 39.93 o -6 8 1 17.47 0.12 26.41 o -4 8 1 7325.51 7418.40 297.71 o -2 8 1 1104.20 1206.94 55.03 o 0 8 1 936.49 948.25 24.53 o 2 8 1 26815.60 26221.01 772.25 o 4 8 1 101.16 68.60 22.06 o 6 8 1 1393.56 1522.48 89.44 o -7 9 1 560.86 570.38 61.79 o -5 9 1 367.31 469.65 33.74 o -3 9 1 5150.06 5158.54 168.11 o -1 9 1 2373.35 2328.37 43.29 o 1 9 1 2893.53 2784.90 46.64 o 3 9 1 370.13 481.63 28.62 o 5 9 1 1931.74 1974.63 55.90 o 7 9 1 378.57 450.58 44.43 o -6 10 1 605.15 619.74 47.45 o -4 10 1 1523.62 1470.81 75.96 o -2 10 1 13644.29 12720.72 405.38 o 0 10 1 7920.84 7531.93 168.06 o 2 10 1 37.03 18.18 17.18 o 4 10 1 932.97 936.90 38.39 o 6 10 1 49.97 52.66 29.61 o -7 11 1 506.48 544.31 52.13 o -5 11 1 9.66 9.22 31.68 o -3 11 1 192.24 235.88 31.77 o -1 11 1 1398.71 1344.95 43.23 o 1 11 1 1192.57 1298.01 55.06 o 3 11 1 140.38 120.47 28.50 o 5 11 1 905.70 859.81 50.43 o 7 11 1 859.27 871.15 72.27 o -6 12 1 1328.65 1316.42 62.72 o -4 12 1 4.40 -19.74 30.50 o -2 12 1 724.94 611.94 41.50 o 0 12 1 2662.94 2666.35 80.96 o 2 12 1 282.63 195.60 32.73 o 4 12 1 5411.87 5274.13 186.44 o 6 12 1 233.33 219.47 55.03 o -5 13 1 712.96 682.60 65.07 o -3 13 1 390.73 366.79 48.24 o -1 13 1 7835.08 7862.00 141.90 o 1 13 1 239.80 261.03 41.66 o 3 13 1 125.00 49.78 36.37 o 5 13 1 931.67 912.06 69.38 o -6 14 1 52.31 38.94 55.52 o -4 14 1 2099.03 2137.83 94.11 o -2 14 1 112.26 58.21 29.99 o 0 14 1 217.90 225.93 41.57 o 2 14 1 2437.42 2395.84 83.58 o 4 14 1 2.08 -12.91 43.41 o -5 15 1 1091.15 1158.82 83.08 o -3 15 1 495.45 546.88 110.30 o -1 15 1 2391.88 2348.43 89.17 o 1 15 1 1259.62 1238.22 68.43 o 3 15 1 52.18 40.36 39.25 o 5 15 1 64.73 64.22 93.57 o -4 16 1 582.87 607.57 64.64 o -2 16 1 386.45 498.19 55.67 o 0 16 1 201.46 190.31 101.87 o 2 16 1 979.98 859.82 64.54 o 4 16 1 352.08 435.46 66.65 o -3 17 1 277.71 353.76 56.77 o -1 17 1 61.94 72.82 35.76 o 1 17 1 290.82 327.21 42.15 o 3 17 1 769.50 901.64 73.22 o -2 18 1 83.22 -30.85 46.52 o 0 18 1 224.89 284.53 106.81 o 2 18 1 48.84 12.99 46.83 o -1 19 1 1034.33 1278.37 68.18 o 1 19 1 352.85 413.77 60.82 o -8 0 2 477.66 375.17 73.00 o -6 0 2 7437.96 7142.55 200.29 o -4 0 2 5261.36 5629.26 141.95 o -2 0 2 74703.70 77649.57 4633.66 o 0 0 2 4337.80 4420.71 1095.09 o 2 0 2 1654.40 1917.96 79.54 o 4 0 2 3655.63 3581.11 113.61 o 6 0 2 873.13 815.48 78.39 o 8 0 2 976.46 1161.34 108.31 o -7 1 2 563.62 525.81 56.05 o -5 1 2 4775.97 4743.78 104.68 o -3 1 2 1903.20 1844.95 71.31 o -1 1 2 3724.61 4322.64 186.60 o 1 1 2 23233.14 24833.49 819.49 o 3 1 2 12805.78 13192.01 509.69 o 5 1 2 1410.71 1469.77 64.16 o 7 1 2 171.63 97.32 39.14 o -8 2 2 237.61 308.13 53.70 o -6 2 2 1578.30 1552.94 72.84 o -4 2 2 567.28 562.63 32.92 o -2 2 2 138.69 188.00 14.65 o 0 2 2 11232.77 8883.25 937.46 o 2 2 2 2888.82 3020.13 60.57 o 4 2 2 2691.27 2728.43 68.20 o 6 2 2 2280.48 2251.14 84.30 o 8 2 2 84.79 103.11 46.39 o -7 3 2 1379.17 1315.83 75.93 o -5 3 2 654.80 670.77 40.80 o -3 3 2 1452.41 1902.92 94.44 o -1 3 2 40589.94 39511.70 1715.18 o 1 3 2 12870.87 13577.73 424.82 o 3 3 2 2635.21 2604.50 49.76 o 5 3 2 459.39 457.27 30.53 o 7 3 2 52.12 57.80 38.94 o -8 4 2 536.11 521.89 61.77 o -6 4 2 46.73 42.20 29.32 o -4 4 2 6138.46 6427.69 378.68 o -2 4 2 3.57 21.95 12.99 o 0 4 2 19710.48 17232.58 818.39 o 2 4 2 8504.71 8790.82 177.79 o 4 4 2 73.14 61.86 19.93 o 6 4 2 5227.53 5013.62 100.78 o 8 4 2 14.25 54.09 55.04 o -7 5 2 139.80 198.60 37.34 o -5 5 2 8002.12 7959.38 349.04 o -3 5 2 2999.74 3347.12 121.13 o -1 5 2 1664.53 1600.12 110.00 o 1 5 2 3526.34 3378.27 95.51 o 3 5 2 1553.74 1602.90 43.27 o 5 5 2 17.05 -8.34 24.25 o 7 5 2 441.88 373.24 41.29 o -8 6 2 615.49 695.73 55.57 o -6 6 2 207.73 236.52 30.56 o -4 6 2 2549.11 2592.20 100.01 o -2 6 2 18630.40 19513.19 1038.26 o 0 6 2 355.49 316.10 24.00 o 2 6 2 15.12 24.46 13.03 o 4 6 2 0.68 24.78 18.66 o 6 6 2 7.27 8.83 30.60 o 8 6 2 18.99 87.54 53.83 o -7 7 2 1073.64 1091.65 96.72 o -5 7 2 344.31 380.12 30.90 o -3 7 2 4333.00 4554.50 182.67 o -1 7 2 177.58 130.91 23.88 o 1 7 2 9595.51 9254.24 211.66 o 3 7 2 11642.69 10956.32 430.61 o 5 7 2 2575.97 2512.29 108.95 o 7 7 2 289.38 287.66 42.06 o -6 8 2 4.62 -6.78 26.30 o -4 8 2 3175.50 3217.52 171.46 o -2 8 2 2.97 22.09 14.08 o 0 8 2 793.07 757.52 29.99 o 2 8 2 883.15 959.12 28.87 o 4 8 2 6108.09 5776.73 205.33 o 6 8 2 90.18 141.52 30.44 o -7 9 2 1040.70 928.78 71.73 o -5 9 2 22.03 2.27 29.01 o -3 9 2 10189.61 9810.64 108.98 o -1 9 2 5715.45 5693.84 99.65 o 1 9 2 156.79 107.39 16.56 o 3 9 2 917.44 910.90 34.66 o 5 9 2 761.20 739.29 38.82 o 7 9 2 1.62 15.62 37.51 o -6 10 2 519.50 525.00 45.36 o -4 10 2 945.15 906.84 46.89 o -2 10 2 232.05 227.17 24.65 o 0 10 2 813.55 717.04 34.04 o 2 10 2 1630.23 1546.64 40.15 o 4 10 2 37.06 91.57 23.13 o 6 10 2 135.52 126.12 32.70 o -7 11 2 141.18 68.83 42.87 o -5 11 2 1535.11 1651.21 64.11 o -3 11 2 125.90 120.47 40.44 o -1 11 2 10046.46 9620.27 182.07 o 1 11 2 1122.72 1051.18 40.57 o 3 11 2 103.28 147.49 31.07 o 5 11 2 1971.22 1949.56 100.12 o -6 12 2 353.14 324.77 44.81 o -4 12 2 104.29 113.75 32.42 o -2 12 2 2120.75 2047.05 96.27 o 0 12 2 2000.58 1909.02 63.88 o 2 12 2 1924.31 1824.15 62.18 o 4 12 2 71.82 93.25 44.06 o 6 12 2 300.45 339.36 74.81 o -5 13 2 4.53 16.79 34.63 o -3 13 2 420.46 401.08 39.75 o -1 13 2 1561.88 1539.02 71.15 o 1 13 2 270.69 278.46 39.82 o 3 13 2 3922.64 3973.30 114.11 o 5 13 2 602.48 679.89 94.81 o -6 14 2 1500.60 1485.86 90.14 o -4 14 2 917.65 940.53 70.62 o -2 14 2 1107.04 1041.64 51.01 o 0 14 2 2290.33 2278.14 82.64 o 2 14 2 18.87 8.31 59.67 o 4 14 2 26.42 -7.10 41.24 o -5 15 2 262.84 245.55 55.11 o -3 15 2 2100.07 2062.19 92.61 o -1 15 2 146.90 187.59 41.44 o 1 15 2 129.04 94.51 39.11 o 3 15 2 119.42 66.15 45.65 o 5 15 2 132.94 238.62 57.80 o -4 16 2 6.41 49.89 47.70 o -2 16 2 916.31 1062.15 72.87 o 0 16 2 55.81 65.64 38.93 o 2 16 2 857.05 809.97 64.95 o 4 16 2 1227.58 1287.64 84.43 o -3 17 2 16.60 23.55 46.77 o -1 17 2 286.61 346.75 43.47 o 1 17 2 874.68 968.40 56.31 o 3 17 2 447.80 526.76 79.58 o -2 18 2 20.45 40.13 48.72 o 0 18 2 570.35 709.15 65.66 o 2 18 2 1132.43 1242.91 80.93 o -1 19 2 1.04 18.83 44.64 o -7 1 3 1938.33 1984.63 86.10 o -5 1 3 7771.02 7340.67 130.09 o -3 1 3 2777.70 2911.14 53.09 o -1 1 3 18706.35 19125.37 1476.67 o 1 1 3 4346.42 4867.97 269.04 o 3 1 3 6326.06 6606.64 105.57 o 5 1 3 193.82 153.05 32.47 o 7 1 3 600.66 695.58 59.98 o -8 2 3 13.81 -24.05 72.69 o -6 2 3 1370.76 1330.64 68.19 o -4 2 3 18106.66 18976.69 218.57 o -2 2 3 17470.11 19716.95 922.33 o 0 2 3 25925.31 23506.01 3500.52 o 2 2 3 13.61 33.44 11.09 o 4 2 3 5937.16 6191.94 73.96 o 6 2 3 0.36 26.14 35.66 o 8 2 3 103.35 123.22 44.56 o -7 3 3 506.13 510.40 76.27 o -5 3 3 61.75 54.20 30.11 o -3 3 3 4890.14 5066.24 241.73 o -1 3 3 336.15 349.89 15.40 o 1 3 3 65745.42 61525.32 2155.15 o 3 3 3 11075.12 11401.95 226.53 o 5 3 3 5.51 -25.52 25.52 o 7 3 3 665.15 590.11 56.04 o -8 4 3 417.08 419.25 57.94 o -6 4 3 1908.98 1931.70 54.35 o -4 4 3 5277.32 5457.72 229.24 o -2 4 3 19784.48 21342.79 851.78 o 0 4 3 880.44 712.32 39.06 o 2 4 3 499.02 512.34 21.63 o 4 4 3 134.13 149.26 21.58 o 6 4 3 7.10 -6.52 28.91 o 8 4 3 597.82 760.12 68.51 o -7 5 3 399.41 453.85 46.64 o -5 5 3 7329.13 7668.43 161.63 o -3 5 3 2084.19 2052.07 62.19 o -1 5 3 118.59 168.28 15.96 o 1 5 3 8553.22 8547.45 247.98 o 3 5 3 4912.34 5133.38 64.83 o 5 5 3 805.16 930.18 39.17 o 7 5 3 726.90 653.05 59.31 o -8 6 3 32.31 37.97 40.40 o -6 6 3 18.77 -0.23 26.82 o -4 6 3 5496.78 5712.05 188.97 o -2 6 3 358.06 433.72 20.54 o 0 6 3 8070.62 7153.23 131.79 o 2 6 3 10910.40 11215.83 318.29 o 4 6 3 1328.05 1409.70 41.74 o 6 6 3 532.70 541.52 42.50 o -7 7 3 527.15 454.11 46.90 o -5 7 3 541.66 494.88 32.78 o -3 7 3 874.23 984.91 58.35 o -1 7 3 1290.15 1128.95 120.49 o 1 7 3 6.68 3.94 12.82 o 3 7 3 293.80 319.31 24.95 o 5 7 3 1276.42 1386.43 80.07 o 7 7 3 8.43 10.70 37.20 o -6 8 3 1119.15 1021.98 53.51 o -4 8 3 488.01 631.37 43.97 o -2 8 3 450.07 458.15 33.08 o 0 8 3 24422.20 24244.28 859.00 o 2 8 3 530.58 525.81 21.81 o 4 8 3 2286.26 2308.58 62.50 o 6 8 3 1152.01 1178.04 57.30 o -7 9 3 3.62 46.43 39.80 o -5 9 3 1363.82 1295.32 55.05 o -3 9 3 18.12 -1.53 21.16 o -1 9 3 19.06 37.30 25.73 o 1 9 3 206.44 228.39 17.73 o 3 9 3 6396.41 6490.29 199.54 o 5 9 3 627.37 690.85 40.37 o 7 9 3 23.99 47.28 40.55 o -6 10 3 1622.77 1572.03 65.95 o -4 10 3 1848.70 1980.84 63.89 o -2 10 3 5057.92 4711.21 135.08 o 0 10 3 6.83 -22.22 22.22 o 2 10 3 88.45 72.80 21.94 o 4 10 3 261.90 232.21 28.85 o 6 10 3 266.53 280.99 36.17 o -7 11 3 98.73 111.41 45.49 o -5 11 3 141.46 160.01 34.95 o -3 11 3 95.22 129.29 25.97 o -1 11 3 211.53 214.29 29.09 o 1 11 3 4841.00 4639.44 177.04 o 3 11 3 804.13 767.39 43.67 o 5 11 3 691.25 711.49 59.07 o -6 12 3 141.55 209.49 42.26 o -4 12 3 2.59 1.80 30.11 o -2 12 3 2580.13 2384.21 134.04 o 0 12 3 192.84 173.52 27.93 o 2 12 3 4738.37 4679.96 146.97 o 4 12 3 1463.68 1428.34 76.36 o 6 12 3 11.38 22.00 53.10 o -5 13 3 113.23 114.22 36.36 o -3 13 3 2755.11 2844.57 153.34 o -1 13 3 119.57 94.88 28.73 o 1 13 3 30.26 3.19 34.33 o 3 13 3 1663.95 1608.57 77.87 o 5 13 3 229.97 193.85 53.24 o -4 14 3 7.36 39.61 107.03 o -2 14 3 3.46 -15.81 31.00 o 0 14 3 1029.15 1083.69 63.13 o 2 14 3 161.30 130.44 43.70 o 4 14 3 8.05 -24.17 46.40 o -5 15 3 799.35 877.66 76.48 o -3 15 3 251.90 296.41 51.46 o -1 15 3 1504.25 1620.06 76.41 o 1 15 3 28.70 -17.25 33.41 o 3 15 3 399.60 370.47 56.11 o 5 15 3 165.73 134.33 59.15 o -4 16 3 1599.43 1616.38 91.05 o -2 16 3 89.05 43.00 36.35 o 0 16 3 37.79 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