data_2239776 _cell_angle_alpha 90.000 _cell_angle_beta 95.248 _cell_angle_gamma 90.000 _cell_length_a 7.7213 _cell_length_b 12.9759 _cell_length_c 18.3318 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file fj2677Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' sncL in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.02 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 22696.89 24500.60 461.13 o 4 0 0 54.94 34.86 8.50 o 6 0 0 6421.84 6604.06 379.42 o 8 0 0 3097.81 2933.03 122.21 o 10 0 0 398.25 357.85 33.12 o 1 1 0 27210.67 20819.03 1755.91 o 2 1 0 5912.79 6466.97 90.46 o 3 1 0 2682.79 2712.81 34.42 o 4 1 0 4412.75 4570.95 79.60 o 5 1 0 2745.31 2728.85 55.98 o 6 1 0 2975.23 3002.57 88.09 o 7 1 0 1698.80 1642.55 51.68 o 8 1 0 226.80 222.97 17.55 o 9 1 0 711.71 716.73 31.56 o 10 1 0 68.47 52.17 12.66 o 1 2 0 11618.49 11645.16 234.83 o 2 2 0 9496.08 9759.50 164.11 o 3 2 0 2932.17 3161.75 45.56 o 4 2 0 32.31 45.34 3.56 o 5 2 0 397.74 413.37 8.90 o 6 2 0 156.09 120.28 10.53 o 7 2 0 721.53 680.19 27.02 o 8 2 0 114.80 91.17 11.83 o 9 2 0 252.41 240.03 19.17 o 10 2 0 7.23 -2.42 10.55 o 1 3 0 508.41 550.47 14.89 o 2 3 0 79.64 101.13 4.18 o 3 3 0 28288.59 28875.36 484.84 o 4 3 0 426.76 464.92 11.12 o 5 3 0 2770.37 2804.49 50.48 o 6 3 0 278.76 281.02 20.71 o 7 3 0 1080.97 1044.94 88.36 o 8 3 0 136.20 130.06 14.13 o 9 3 0 458.68 422.77 51.53 o 10 3 0 80.10 94.06 14.90 o 0 4 0 23648.43 21128.31 1410.69 o 1 4 0 5140.42 5308.15 95.12 o 2 4 0 20221.07 19932.92 418.72 o 3 4 0 105.32 66.50 9.67 o 4 4 0 3137.70 3116.99 55.44 o 5 4 0 3118.69 3024.90 59.60 o 6 4 0 2465.82 2478.43 50.33 o 7 4 0 15.29 9.88 6.86 o 8 4 0 1765.98 1712.75 55.50 o 9 4 0 35.33 44.33 11.68 o 1 5 0 29800.71 29767.27 713.14 o 2 5 0 54.60 64.13 8.39 o 3 5 0 35.17 39.95 4.83 o 4 5 0 945.59 870.89 22.99 o 5 5 0 84.96 79.87 6.28 o 6 5 0 42.27 41.43 5.63 o 7 5 0 1983.35 1866.55 45.90 o 8 5 0 105.45 139.13 14.95 o 9 5 0 209.59 216.85 20.27 o 0 6 0 3134.67 3185.88 138.37 o 1 6 0 470.63 476.81 12.07 o 2 6 0 199.34 230.12 9.24 o 3 6 0 272.58 221.12 9.19 o 4 6 0 368.62 353.89 11.03 o 5 6 0 990.95 914.00 31.79 o 6 6 0 986.02 1015.63 28.37 o 7 6 0 1313.35 1258.68 49.86 o 8 6 0 6.24 25.02 10.71 o 9 6 0 155.78 175.11 27.12 o 1 7 0 15391.86 15323.31 340.15 o 2 7 0 2249.31 2293.56 52.19 o 3 7 0 6676.34 6421.58 143.78 o 4 7 0 154.45 134.65 13.42 o 5 7 0 958.83 913.83 22.43 o 6 7 0 65.96 68.62 8.96 o 7 7 0 1459.26 1463.41 47.33 o 8 7 0 499.40 513.59 25.03 o 9 7 0 533.18 608.33 44.64 o 0 8 0 1587.88 1523.41 72.34 o 1 8 0 81.09 57.09 5.61 o 2 8 0 4657.18 4319.95 98.23 o 3 8 0 0.50 -2.99 2.98 o 4 8 0 4786.18 4651.52 148.83 o 5 8 0 142.19 125.44 19.57 o 6 8 0 1456.18 1451.90 33.36 o 7 8 0 39.47 66.91 11.90 o 8 8 0 576.52 595.79 27.65 o 1 9 0 909.55 982.77 69.32 o 2 9 0 1498.78 1333.74 33.54 o 3 9 0 68.96 74.34 8.47 o 4 9 0 632.92 589.50 30.33 o 5 9 0 2.71 7.22 6.13 o 6 9 0 62.36 49.54 6.15 o 7 9 0 393.44 426.83 23.71 o 8 9 0 25.50 24.66 11.53 o 0 10 0 6.76 12.86 10.11 o 1 10 0 696.23 624.24 27.70 o 2 10 0 479.63 445.97 18.16 o 3 10 0 67.40 64.87 6.67 o 4 10 0 3211.71 3111.21 240.16 o 5 10 0 531.39 485.17 19.75 o 6 10 0 78.49 85.68 8.30 o 7 10 0 28.33 52.89 12.50 o 8 10 0 21.16 22.89 12.50 o 1 11 0 3374.30 3123.73 100.62 o 2 11 0 639.77 597.06 18.90 o 3 11 0 534.48 497.86 16.74 o 4 11 0 32.94 17.07 9.71 o 5 11 0 1143.83 1113.77 40.19 o 6 11 0 267.87 279.47 13.34 o 7 11 0 372.32 380.85 23.96 o 0 12 0 2201.67 1969.64 96.88 o 1 12 0 71.87 49.80 11.64 o 2 12 0 1185.35 1063.27 42.93 o 3 12 0 56.11 47.42 10.26 o 4 12 0 901.87 873.50 35.62 o 5 12 0 66.74 34.47 8.69 o 6 12 0 133.26 129.60 11.73 o 7 12 0 0.72 15.88 12.43 o 1 13 0 76.80 54.34 11.97 o 2 13 0 702.16 669.18 32.31 o 3 13 0 0.97 1.11 9.15 o 4 13 0 5.85 -0.51 8.92 o 5 13 0 66.32 78.32 10.47 o 6 13 0 22.96 6.90 7.77 o 0 14 0 35.77 11.95 14.70 o 1 14 0 251.19 180.23 19.02 o 2 14 0 858.94 791.55 36.26 o 3 14 0 324.49 296.35 21.98 o 4 14 0 517.10 458.42 52.92 o 5 14 0 26.19 23.42 11.15 o 1 15 0 157.66 114.67 15.56 o 2 15 0 4.96 3.21 12.40 o 3 15 0 1082.92 1053.07 78.37 o 4 15 0 0.34 16.86 11.98 o 0 16 0 117.97 96.51 22.06 o 1 16 0 2.55 -20.67 15.16 o 2 16 0 295.30 277.15 24.03 o 3 16 0 30.35 37.34 12.90 o 1 17 0 0.00 -3.13 11.83 o -9 0 1 2855.26 2883.63 122.91 o -7 0 1 6423.71 6266.24 241.95 o -5 0 1 2044.45 2221.99 114.56 o -3 0 1 18719.41 20016.77 323.09 o -1 0 1 36697.01 29501.72 628.38 o 1 0 1 20645.37 13802.54 574.04 o 3 0 1 20113.05 20488.15 375.35 o 5 0 1 1373.35 1405.72 70.60 o 7 0 1 2270.49 2212.84 94.13 o 9 0 1 1614.56 1544.09 74.83 o -10 1 1 177.12 181.58 18.52 o -9 1 1 16.57 34.65 12.18 o -8 1 1 1043.93 946.43 35.38 o -7 1 1 339.37 321.24 18.21 o -6 1 1 3464.07 3607.03 93.76 o -5 1 1 291.96 292.18 10.42 o -4 1 1 6120.80 6455.90 95.39 o -3 1 1 3795.63 4120.35 45.36 o -2 1 1 31129.42 33618.63 657.77 o -1 1 1 1450.91 1371.66 61.89 o 1 1 1 1441.85 1259.87 40.15 o 2 1 1 326.39 269.27 5.42 o 3 1 1 32.53 26.81 2.11 o 4 1 1 324.78 421.14 10.06 o 5 1 1 94.38 56.92 4.53 o 6 1 1 3562.45 3706.06 75.88 o 7 1 1 2901.61 2695.73 78.88 o 8 1 1 446.26 424.85 21.45 o 9 1 1 391.00 413.02 24.06 o 10 1 1 18.44 15.16 11.37 o -10 2 1 90.84 85.17 14.43 o -9 2 1 73.57 58.61 12.67 o -8 2 1 40.81 22.51 9.58 o -7 2 1 0.15 -10.23 6.82 o -6 2 1 10.71 9.01 11.07 o -5 2 1 66.29 67.66 7.11 o -4 2 1 229.41 243.04 6.44 o -3 2 1 140.34 208.17 5.99 o -2 2 1 28781.78 29593.26 740.89 o -1 2 1 2838.86 2985.36 63.44 o 0 2 1 22913.74 14547.05 645.42 o 1 2 1 264.44 293.09 6.65 o 2 2 1 165.17 212.44 6.88 o 3 2 1 2251.62 2303.05 39.70 o 4 2 1 6656.39 6601.76 112.92 o 5 2 1 290.82 297.34 7.36 o 6 2 1 5135.01 5184.23 132.45 o 7 2 1 40.79 51.38 9.91 o 8 2 1 467.22 430.50 23.47 o 9 2 1 190.83 177.28 18.04 o 10 2 1 463.58 449.31 26.30 o -10 3 1 446.38 480.00 27.31 o -9 3 1 99.81 94.71 14.07 o -8 3 1 911.33 885.81 33.85 o -7 3 1 3.62 -1.38 10.57 o -6 3 1 2874.77 2880.82 75.45 o -5 3 1 279.57 288.10 8.71 o -4 3 1 12187.64 12495.89 211.72 o -3 3 1 2405.73 2514.87 44.64 o -2 3 1 6849.02 7142.67 143.88 o -1 3 1 19799.20 20468.54 425.94 o 0 3 1 13930.91 14079.86 248.80 o 1 3 1 11755.94 11589.54 196.31 o 2 3 1 1063.48 1019.67 16.81 o 3 3 1 4015.16 3993.98 77.51 o 4 3 1 1868.43 1923.20 35.05 o 5 3 1 2561.61 2479.81 44.99 o 6 3 1 4966.79 4856.67 93.19 o 7 3 1 773.90 690.46 27.52 o 8 3 1 450.79 433.07 22.10 o 9 3 1 59.26 53.97 11.97 o -9 4 1 1496.55 1469.13 51.03 o -8 4 1 84.65 89.10 12.56 o -7 4 1 2571.65 2478.94 57.95 o -6 4 1 286.93 241.37 9.76 o -5 4 1 3942.17 3902.89 75.71 o -4 4 1 34.19 22.07 3.49 o -3 4 1 13777.17 13739.22 390.59 o -2 4 1 622.75 658.63 15.63 o -1 4 1 45265.64 44517.64 937.90 o 0 4 1 5442.74 5580.45 99.56 o 1 4 1 3201.40 3155.80 62.50 o 2 4 1 644.03 616.43 13.34 o 3 4 1 2852.77 2828.10 48.91 o 4 4 1 2204.70 2241.58 38.94 o 5 4 1 4258.80 4374.68 84.27 o 6 4 1 24.00 19.84 6.44 o 7 4 1 1231.04 1156.69 39.64 o 8 4 1 98.17 83.73 11.78 o 9 4 1 191.29 176.44 23.67 o -9 5 1 3.34 6.47 10.85 o -8 5 1 1779.33 1791.91 45.88 o -7 5 1 12.55 32.44 7.81 o -6 5 1 1.53 1.97 4.61 o -5 5 1 1356.65 1363.73 34.49 o -4 5 1 414.67 418.51 13.15 o -3 5 1 2810.44 2875.33 87.09 o -2 5 1 12378.69 12183.09 357.90 o -1 5 1 253.09 308.10 14.29 o 0 5 1 10112.18 10406.83 195.29 o 1 5 1 2143.62 2003.31 37.49 o 2 5 1 1205.99 1134.68 29.51 o 3 5 1 5861.55 5951.64 111.65 o 4 5 1 214.62 214.27 9.14 o 5 5 1 1019.41 984.21 25.66 o 6 5 1 255.43 234.79 10.20 o 7 5 1 1322.84 1282.43 34.17 o 8 5 1 776.29 714.52 30.02 o 9 5 1 454.35 453.69 25.22 o -9 6 1 56.12 69.84 20.22 o -8 6 1 36.85 49.47 11.85 o -7 6 1 10.89 34.23 10.40 o -6 6 1 595.13 598.12 19.90 o -5 6 1 466.11 450.69 12.83 o -4 6 1 861.77 845.26 23.07 o -3 6 1 3109.17 2900.48 88.66 o -2 6 1 532.38 518.83 49.37 o -1 6 1 10.82 33.04 9.30 o 0 6 1 2725.09 2390.58 109.61 o 1 6 1 0.92 25.41 5.49 o 2 6 1 59.21 62.36 8.73 o 3 6 1 5086.58 5005.87 153.36 o 4 6 1 567.47 544.40 11.83 o 5 6 1 35.82 46.45 4.83 o 6 6 1 1731.30 1754.01 36.66 o 7 6 1 38.07 42.19 10.40 o 8 6 1 1246.53 1288.66 43.81 o 9 6 1 201.86 254.67 32.18 o -9 7 1 0.10 -3.56 11.48 o -8 7 1 1176.54 1208.44 42.35 o -7 7 1 0.50 20.95 9.90 o -6 7 1 3032.80 3103.30 63.81 o -5 7 1 52.69 45.83 7.53 o -4 7 1 1917.14 1893.32 47.01 o -3 7 1 54.05 56.87 7.28 o -2 7 1 626.24 621.36 15.39 o -1 7 1 1392.50 1303.08 46.64 o 0 7 1 8815.88 8445.93 251.44 o 1 7 1 420.09 432.29 13.30 o 2 7 1 10131.57 9823.47 219.12 o 3 7 1 5.82 -2.27 4.11 o 4 7 1 3138.61 3140.46 140.72 o 5 7 1 1862.53 1794.59 69.97 o 6 7 1 1178.16 1139.00 45.75 o 7 7 1 135.58 137.70 14.26 o 8 7 1 451.07 462.85 23.97 o 9 7 1 38.53 51.00 19.76 o -9 8 1 195.81 176.60 18.12 o -8 8 1 119.03 150.68 23.67 o -7 8 1 738.87 738.55 30.39 o -6 8 1 25.98 32.20 5.19 o -5 8 1 2608.37 2561.19 62.30 o -4 8 1 677.07 623.19 46.31 o -3 8 1 2667.77 2658.35 62.00 o -2 8 1 585.30 582.15 17.02 o -1 8 1 7236.86 6950.29 155.77 o 0 8 1 1250.54 1193.58 41.89 o 1 8 1 5414.76 5281.35 119.00 o 2 8 1 82.80 48.21 8.22 o 3 8 1 1366.02 1284.39 37.17 o 4 8 1 183.63 182.05 14.93 o 5 8 1 1156.29 1147.61 55.84 o 6 8 1 11.09 4.59 4.96 o 7 8 1 1041.39 993.57 36.16 o 8 8 1 35.91 36.30 11.83 o -8 9 1 230.57 219.92 19.30 o -7 9 1 259.15 283.43 19.80 o -6 9 1 2.92 5.21 6.96 o -5 9 1 64.24 52.78 9.95 o -4 9 1 0.86 9.83 18.61 o -3 9 1 159.93 149.10 14.99 o -2 9 1 1710.55 1672.47 40.94 o -1 9 1 273.18 263.79 9.97 o 0 9 1 758.32 738.99 29.67 o 1 9 1 890.46 808.53 32.14 o 2 9 1 1.07 3.84 7.87 o 3 9 1 1511.30 1347.62 35.24 o 4 9 1 433.43 428.37 22.79 o 5 9 1 830.74 794.46 34.37 o 6 9 1 41.11 42.87 6.25 o 7 9 1 240.05 261.34 18.78 o 8 9 1 13.02 15.04 15.62 o -8 10 1 38.26 45.01 13.80 o -7 10 1 36.37 25.60 11.83 o -6 10 1 2.85 1.81 5.37 o -5 10 1 1470.65 1445.32 39.93 o -4 10 1 127.00 99.95 23.21 o -3 10 1 2021.16 1939.80 47.41 o -2 10 1 170.04 133.27 8.42 o -1 10 1 36.27 28.84 4.75 o 0 10 1 425.00 387.60 20.34 o 1 10 1 76.50 70.95 15.17 o 2 10 1 2552.50 2381.82 62.92 o 3 10 1 786.18 719.06 27.28 o 4 10 1 408.23 332.10 66.03 o 5 10 1 885.28 869.01 52.66 o 6 10 1 366.97 349.19 13.94 o 7 10 1 25.88 56.45 12.62 o 8 10 1 356.80 351.80 23.25 o -7 11 1 3.83 11.26 11.69 o -6 11 1 510.88 544.53 18.20 o -5 11 1 175.85 157.49 23.25 o -4 11 1 4082.22 4015.70 204.85 o -3 11 1 16.17 -4.63 5.73 o -2 11 1 2730.75 2647.87 63.26 o -1 11 1 337.56 279.20 20.04 o 0 11 1 100.05 83.12 11.69 o 1 11 1 123.32 115.18 13.81 o 2 11 1 1829.35 1750.12 50.22 o 3 11 1 670.35 625.74 19.43 o 4 11 1 1197.03 1115.62 88.15 o 5 11 1 233.72 207.97 19.65 o 6 11 1 121.87 128.86 11.46 o 7 11 1 418.89 415.02 24.56 o -7 12 1 446.95 472.56 27.44 o -6 12 1 18.59 11.27 6.89 o -5 12 1 490.59 520.56 21.18 o -4 12 1 471.12 428.48 27.61 o -3 12 1 308.58 277.64 18.89 o -2 12 1 2.27 -7.90 8.15 o -1 12 1 1136.79 1048.28 41.82 o 0 12 1 431.88 376.12 23.43 o 1 12 1 2148.70 1993.78 69.30 o 2 12 1 535.60 471.31 25.56 o 3 12 1 196.47 181.94 16.30 o 4 12 1 65.04 29.88 9.77 o 5 12 1 160.65 126.21 13.17 o 6 12 1 3.43 -1.73 6.77 o 7 12 1 183.08 217.99 38.15 o -6 13 1 0.31 -0.50 7.72 o -5 13 1 67.09 65.77 10.18 o -4 13 1 1.27 5.17 9.35 o -3 13 1 64.82 56.88 16.31 o -2 13 1 28.43 17.66 14.70 o -1 13 1 1073.08 992.62 41.75 o 0 13 1 13.04 7.16 9.55 o 1 13 1 213.65 171.62 18.31 o 2 13 1 14.00 15.76 17.00 o 3 13 1 160.85 122.29 15.40 o 4 13 1 0.03 -6.23 8.72 o 5 13 1 138.87 114.50 11.58 o 6 13 1 50.10 46.28 9.02 o -5 14 1 535.62 537.35 34.85 o -4 14 1 35.94 28.24 11.39 o -3 14 1 5.17 6.60 10.26 o -2 14 1 3.85 -11.19 9.60 o -1 14 1 38.80 24.84 10.79 o 0 14 1 39.31 17.46 10.23 o 1 14 1 381.21 339.09 23.72 o 2 14 1 400.05 387.68 33.12 o 3 14 1 444.63 400.64 26.00 o 4 14 1 191.58 153.87 18.33 o 5 14 1 33.87 33.87 9.63 o -4 15 1 1116.51 1163.31 124.25 o -3 15 1 11.95 19.48 11.92 o -2 15 1 599.12 581.63 38.44 o -1 15 1 20.23 9.24 10.71 o 0 15 1 12.13 -12.58 9.08 o 1 15 1 2.93 -12.66 9.08 o 2 15 1 82.56 67.96 20.68 o 3 15 1 132.84 150.29 34.24 o 4 15 1 467.28 484.54 76.14 o -3 16 1 370.84 394.53 53.81 o -2 16 1 35.89 12.28 11.92 o -1 16 1 45.98 20.83 12.64 o 0 16 1 0.06 -14.37 9.58 o 1 16 1 9.26 -7.51 10.55 o 2 16 1 188.20 134.06 17.28 o 3 16 1 135.71 127.44 18.15 o -1 17 1 41.60 25.00 13.78 o 0 17 1 59.67 42.27 13.97 o 1 17 1 187.03 161.22 20.35 o -10 0 2 686.20 681.36 46.50 o -8 0 2 2161.94 2159.42 94.01 o -6 0 2 9302.27 9630.24 345.79 o -4 0 2 6561.06 6841.03 190.88 o -2 0 2 1209.22 1491.09 20.77 o 2 0 2 22625.04 23727.55 488.56 o 4 0 2 166.68 145.05 17.25 o 6 0 2 1215.13 1247.57 95.64 o 8 0 2 91.46 86.39 15.62 o 10 0 2 3.46 -3.68 14.70 o -10 1 2 6.74 7.86 11.36 o -9 1 2 1495.67 1488.98 51.25 o -8 1 2 918.52 867.53 38.26 o -7 1 2 378.70 382.54 38.65 o -6 1 2 832.48 803.04 20.47 o -5 1 2 779.42 772.03 22.34 o -4 1 2 151.69 166.90 4.33 o -3 1 2 8209.34 8419.65 91.56 o -2 1 2 4133.33 4422.72 48.35 o -1 1 2 1211.92 1261.48 26.72 o 0 1 2 20388.99 16782.45 494.75 o 1 1 2 10965.49 10369.21 249.05 o 2 1 2 15.43 27.02 1.45 o 3 1 2 597.86 700.44 9.92 o 4 1 2 1282.08 1207.52 20.15 o 5 1 2 1077.51 1112.07 24.03 o 6 1 2 5145.55 5213.15 108.90 o 7 1 2 538.56 520.49 23.26 o 8 1 2 434.94 443.51 21.95 o 9 1 2 1.04 20.46 11.20 o 10 1 2 236.93 226.85 20.59 o -10 2 2 6.53 -3.76 10.85 o -9 2 2 51.86 34.17 12.15 o -8 2 2 60.60 44.71 10.80 o -7 2 2 10.21 -5.30 9.65 o -6 2 2 860.05 859.55 18.80 o -5 2 2 5816.75 5916.22 100.15 o -4 2 2 444.63 486.85 11.11 o -3 2 2 23052.29 23819.76 380.43 o -2 2 2 3630.42 3788.05 55.40 o -1 2 2 12524.15 12749.41 264.63 o 0 2 2 2118.59 2243.63 80.31 o 1 2 2 778.64 722.81 9.85 o 2 2 2 3136.22 3240.74 42.12 o 3 2 2 16785.43 16373.28 208.35 o 4 2 2 133.74 144.18 4.01 o 5 2 2 8755.58 8953.14 152.97 o 6 2 2 343.12 346.64 11.75 o 7 2 2 3723.69 3563.47 101.33 o 8 2 2 15.13 6.66 8.12 o 9 2 2 607.31 614.73 28.80 o -10 3 2 25.49 33.47 12.48 o -9 3 2 1274.26 1269.49 46.32 o -8 3 2 0.11 -12.67 8.45 o -7 3 2 659.70 615.08 20.19 o -6 3 2 626.75 569.87 11.85 o -5 3 2 57.13 70.45 5.90 o 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