data_2019856 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8527 _cell_length_b 9.8527 _cell_length_c 9.8527 _exptl_crystal_F_000 913.00 _reflns_d_resolution_high 0.6219 _[local]_cod_data_source_file br2246Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' z354redsa in P2(1)3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.12 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 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 1 1 2083.15 2112.76 44.73 o 0 1 1 63.93 67.60 3.51 o 1 1 1 2436.36 2397.70 49.40 o 0 0 2 409.24 370.06 13.17 o 1 0 2 98.87 101.50 6.57 o -1 1 2 2873.16 2878.26 33.45 o 0 1 2 3979.24 4115.23 54.72 o 1 1 2 2137.22 2202.36 29.32 o -2 2 2 1250.43 1259.89 38.76 o -1 2 2 2418.82 2368.46 38.76 o 0 2 2 774.13 742.67 16.47 o 1 2 2 1978.22 1987.82 30.88 o 2 2 2 862.38 904.73 33.07 o 1 0 3 31768.30 31529.54 324.20 o 2 0 3 2015.67 1879.19 25.05 o -2 1 3 17283.85 16886.21 229.11 o -1 1 3 13475.38 13519.99 456.73 o 0 1 3 36525.67 37954.49 507.25 o 1 1 3 13549.31 13663.04 137.22 o 2 1 3 18518.13 18517.44 184.29 o -2 2 3 2853.12 2799.27 36.22 o -1 2 3 7671.99 7532.68 79.50 o 0 2 3 12328.90 12660.24 125.70 o 1 2 3 7805.43 7581.83 70.03 o 2 2 3 2807.85 2652.90 39.50 o -3 3 3 7443.19 7595.81 155.67 o -2 3 3 4106.44 4552.35 71.32 o -1 3 3 3280.83 3415.46 43.98 o 0 3 3 168.04 161.69 7.93 o 1 3 3 3179.71 3295.17 45.82 o 2 3 3 4358.07 4689.45 61.13 o 3 3 3 6849.21 7048.79 149.33 o 0 0 4 1066.23 1365.82 37.78 o 1 0 4 3246.48 3627.24 44.79 o 2 0 4 4514.87 4070.97 99.27 o 3 0 4 8069.35 8215.25 102.76 o -3 1 4 4365.76 4395.37 55.52 o -2 1 4 966.51 1107.96 22.62 o -1 1 4 169.05 209.09 11.81 o 0 1 4 951.71 996.53 23.68 o 1 1 4 143.29 198.41 9.90 o 2 1 4 664.79 781.97 25.09 o 3 1 4 4647.67 4725.99 61.85 o -3 2 4 10600.94 10563.65 113.40 o -2 2 4 8613.98 8459.74 92.84 o -1 2 4 392.25 338.95 29.47 o 0 2 4 1272.09 1497.63 41.76 o 1 2 4 146.71 127.01 11.00 o 2 2 4 9365.55 9179.31 104.18 o 3 2 4 9225.89 9606.25 110.92 o -3 3 4 1221.72 1230.07 20.41 o -2 3 4 293.35 318.70 20.43 o -1 3 4 6024.57 6055.46 95.22 o 0 3 4 514.21 584.17 19.11 o 1 3 4 5613.31 5519.09 70.11 o 2 3 4 442.65 425.17 16.70 o 3 3 4 1483.45 1466.41 31.65 o -4 4 4 10717.04 10649.11 140.10 o -3 4 4 1611.36 1614.50 30.40 o -2 4 4 915.98 898.24 36.46 o -1 4 4 12838.57 12701.16 134.84 o 0 4 4 4108.51 3967.05 44.43 o 1 4 4 13564.42 13181.53 143.91 o 2 4 4 903.60 845.45 23.88 o 3 4 4 1760.53 1697.23 45.64 o 4 4 4 11597.38 11316.88 232.41 o 1 0 5 645.28 615.56 16.17 o 2 0 5 1363.40 1327.15 43.09 o 3 0 5 66.98 76.56 6.16 o 4 0 5 1252.69 1134.75 56.51 o -4 1 5 747.64 736.92 15.68 o -3 1 5 2082.93 2014.55 31.78 o -2 1 5 117.11 117.99 8.37 o -1 1 5 405.27 437.87 20.64 o 0 1 5 975.82 910.00 38.69 o 1 1 5 217.45 225.59 14.52 o 2 1 5 350.82 340.64 17.62 o 3 1 5 2210.26 2230.79 72.30 o 4 1 5 1027.90 1036.11 27.57 o -4 2 5 6989.03 6935.32 84.08 o -3 2 5 11191.42 10973.13 102.70 o -2 2 5 1862.64 1905.46 41.21 o -1 2 5 2618.56 2628.28 46.80 o 0 2 5 8107.55 8305.48 114.37 o 1 2 5 2992.08 3027.46 54.97 o 2 2 5 1583.90 1664.29 32.56 o 3 2 5 10307.43 10294.51 124.61 o 4 2 5 6370.06 6331.57 134.41 o -4 3 5 2882.05 2978.03 52.89 o -3 3 5 1141.07 1127.37 17.13 o -2 3 5 9568.90 9528.39 93.05 o -1 3 5 462.13 458.63 13.96 o 0 3 5 2837.79 2830.40 57.49 o 1 3 5 503.04 494.34 13.47 o 2 3 5 9717.85 9512.71 112.85 o 3 3 5 1388.89 1368.92 32.42 o 4 3 5 3031.87 3131.11 54.34 o -4 4 5 1653.90 1560.23 35.68 o -3 4 5 1609.16 1568.33 34.81 o -2 4 5 3513.78 3478.76 51.32 o -1 4 5 9257.53 9121.66 123.96 o 0 4 5 2154.12 2176.74 38.39 o 1 4 5 9927.80 9536.06 138.52 o 2 4 5 3632.02 3662.90 58.19 o 3 4 5 1831.43 1815.28 60.62 o 4 4 5 1765.28 1708.81 39.68 o -5 5 5 10491.61 10510.53 228.53 o -4 5 5 3013.11 2983.38 42.09 o -3 5 5 2151.66 2082.18 33.97 o -2 5 5 928.15 946.62 24.38 o -1 5 5 252.70 242.43 13.12 o 0 5 5 3484.56 3445.68 103.83 o 1 5 5 341.04 365.06 37.93 o 2 5 5 1015.70 1044.45 30.17 o 3 5 5 1769.79 1786.24 40.97 o 4 5 5 2555.07 2573.81 52.26 o 5 5 5 9255.96 9265.17 212.61 o 0 0 6 5874.36 5648.38 182.81 o 1 0 6 14241.15 14221.26 196.42 o 2 0 6 1355.23 1435.37 48.90 o 3 0 6 5751.53 5777.18 153.03 o 4 0 6 2139.78 2234.92 55.11 o 5 0 6 3288.45 3256.62 56.79 o -5 1 6 1430.25 1412.00 39.80 o -4 1 6 872.76 885.39 20.62 o -3 1 6 12053.50 12056.70 129.76 o -2 1 6 2060.00 1981.13 41.99 o -1 1 6 7680.51 7542.10 89.68 o 0 1 6 9291.92 8891.96 124.50 o 1 1 6 7660.04 7586.75 111.86 o 2 1 6 2130.80 2170.66 49.06 o 3 1 6 13317.18 13232.38 148.13 o 4 1 6 979.70 960.22 28.19 o 5 1 6 1616.08 1558.35 45.79 o -5 2 6 267.48 275.70 16.68 o -4 2 6 4327.97 4232.15 81.47 o -3 2 6 1962.00 1965.77 44.14 o -2 2 6 4657.37 4475.95 60.40 o -1 2 6 7347.33 7278.78 104.69 o 0 2 6 2470.69 2382.82 48.44 o 1 2 6 7225.30 7120.88 107.27 o 2 2 6 4316.73 4207.61 61.64 o 3 2 6 1577.28 1596.23 35.75 o 4 2 6 3805.55 3906.27 83.98 o 5 2 6 340.62 381.00 21.14 o -5 3 6 3388.49 3172.36 59.75 o -4 3 6 1728.63 1751.66 29.49 o -3 3 6 2414.03 2507.02 36.10 o -2 3 6 3139.08 3097.42 41.04 o -1 3 6 376.87 379.08 14.34 o 0 3 6 14245.83 14862.26 182.19 o 1 3 6 361.79 356.59 12.49 o 2 3 6 2919.11 2922.37 62.23 o 3 3 6 2651.13 2630.35 49.56 o 4 3 6 1800.91 1832.20 46.74 o 5 3 6 2872.36 2896.35 56.25 o -5 4 6 2756.09 2737.37 71.42 o -4 4 6 808.75 760.52 26.55 o -3 4 6 278.79 284.64 17.30 o -2 4 6 1580.54 1592.36 26.89 o -1 4 6 1129.70 1096.40 25.93 o 0 4 6 730.58 794.96 21.22 o 1 4 6 1020.16 1003.64 34.80 o 2 4 6 1585.56 1628.12 42.67 o 3 4 6 153.26 155.77 15.73 o 4 4 6 1022.30 1003.15 32.37 o 5 4 6 2905.75 2920.21 58.07 o -5 5 6 616.41 606.93 30.61 o -4 5 6 47.82 39.35 9.11 o -3 5 6 1304.82 1427.74 35.87 o -2 5 6 2451.35 2423.76 38.25 o -1 5 6 8000.87 7982.90 144.24 o 0 5 6 13.35 24.06 12.71 o 1 5 6 7622.17 7476.10 121.25 o 2 5 6 1652.99 1734.51 49.79 o 3 5 6 1438.89 1526.32 39.62 o 4 5 6 165.42 139.55 21.76 o 5 5 6 597.66 604.43 37.22 o -6 6 6 4640.66 4514.54 135.47 o -5 6 6 698.37 681.52 27.82 o -4 6 6 3171.46 3167.50 107.46 o -3 6 6 429.12 446.69 17.11 o -2 6 6 831.33 874.72 25.60 o -1 6 6 381.38 363.42 19.30 o 0 6 6 3314.86 3360.36 71.47 o 1 6 6 432.25 413.48 25.72 o 2 6 6 929.23 958.88 38.45 o 3 6 6 363.45 392.55 22.70 o 4 6 6 3590.15 3430.23 65.31 o 5 6 6 697.52 696.15 30.04 o 6 6 6 4397.41 4640.22 145.30 o 1 0 7 930.44 835.02 44.55 o 2 0 7 191.49 189.01 26.90 o 3 0 7 284.49 301.60 32.82 o 4 0 7 7853.15 8040.22 201.97 o 5 0 7 1320.63 1286.01 42.10 o 6 0 7 2332.95 2377.30 60.80 o -6 1 7 102.82 112.10 13.84 o -5 1 7 1004.82 1009.58 34.91 o -4 1 7 2226.08 2237.01 37.77 o -3 1 7 12427.88 12572.02 375.23 o -2 1 7 5346.56 5275.35 224.29 o -1 1 7 701.97 680.50 21.32 o 0 1 7 920.55 904.12 29.91 o 1 1 7 616.10 600.05 25.75 o 2 1 7 5783.39 5571.08 179.75 o 3 1 7 11910.51 11708.78 170.37 o 4 1 7 2872.86 2746.78 62.54 o 5 1 7 1085.46 1103.46 40.79 o 6 1 7 97.58 87.82 17.92 o -6 2 7 1376.89 1396.81 62.79 o -5 2 7 3517.72 3457.55 67.78 o -4 2 7 6448.65 6337.47 125.48 o -3 2 7 464.19 441.19 54.09 o -2 2 7 2708.44 2594.30 44.22 o -1 2 7 250.71 243.58 14.51 o 0 2 7 4334.54 4313.50 75.85 o 1 2 7 161.12 179.63 16.93 o 2 2 7 2885.88 2734.11 59.95 o 3 2 7 429.52 406.50 20.00 o 4 2 7 6784.13 6697.28 94.67 o 5 2 7 3665.91 3670.98 65.78 o 6 2 7 1825.39 1764.13 54.65 o -6 3 7 2106.02 2082.28 47.39 o -5 3 7 2573.50 2535.80 47.97 o -4 3 7 0.77 27.27 9.71 o -3 3 7 2587.46 2651.82 49.78 o -2 3 7 2213.70 2140.78 84.21 o -1 3 7 859.91 846.93 27.77 o 0 3 7 11915.33 11919.42 138.31 o 1 3 7 979.23 935.70 21.89 o 2 3 7 2130.22 2063.62 54.07 o 3 3 7 2974.99 2923.18 55.13 o 4 3 7 0.02 11.27 12.93 o 5 3 7 2930.45 2813.21 57.28 o 6 3 7 2261.40 2189.70 59.73 o -6 4 7 1745.67 1625.03 42.22 o -5 4 7 797.06 832.77 29.63 o -4 4 7 180.11 200.35 13.49 o -3 4 7 6991.68 7092.23 94.99 o -2 4 7 972.63 977.54 22.12 o -1 4 7 162.86 147.17 11.13 o 0 4 7 2519.93 2586.44 43.99 o 1 4 7 169.99 126.74 24.72 o 2 4 7 987.58 943.60 37.02 o 3 4 7 7669.08 7605.01 105.14 o 4 4 7 258.41 252.06 19.53 o 5 4 7 744.34 723.88 29.94 o 6 4 7 1659.58 1643.98 48.36 o -6 5 7 2837.72 2805.88 58.59 o -5 5 7 1926.78 1982.28 50.81 o -4 5 7 1394.10 1382.48 37.47 o -3 5 7 573.89 604.42 24.78 o -2 5 7 4860.80 4919.02 63.17 o -1 5 7 785.54 836.08 24.58 o 0 5 7 663.48 656.40 32.62 o 1 5 7 839.87 866.37 35.79 o 2 5 7 5018.88 5021.85 97.13 o 3 5 7 442.97 502.65 34.11 o 4 5 7 1352.53 1342.76 42.83 o 5 5 7 2138.68 2124.18 51.86 o 6 5 7 2973.11 2956.45 63.86 o -6 6 7 1142.88 1151.88 38.04 o -5 6 7 632.36 656.81 28.46 o -4 6 7 2034.57 2016.37 48.01 o -3 6 7 2549.34 2511.25 38.49 o -2 6 7 1110.08 1103.88 34.73 o -1 6 7 3338.19 3310.53 55.16 o 0 6 7 803.89 820.71 80.08 o 1 6 7 2892.24 2876.47 69.03 o 2 6 7 1171.43 1183.55 43.75 o 3 6 7 2587.87 2544.51 67.87 o 4 6 7 2144.25 2131.31 51.99 o 5 6 7 748.53 799.84 33.87 o 6 6 7 1019.25 1016.43 38.14 o -7 7 7 2903.73 2771.19 109.39 o -6 7 7 301.34 294.26 22.48 o -5 7 7 105.16 110.99 15.95 o -4 7 7 263.92 272.13 20.13 o -3 7 7 431.36 432.03 31.09 o -2 7 7 476.07 437.16 25.68 o -1 7 7 880.45 925.34 36.85 o 0 7 7 2889.86 2896.36 69.73 o 1 7 7 964.37 943.41 39.94 o 2 7 7 492.51 467.79 30.63 o 3 7 7 337.53 332.60 27.58 o 4 7 7 213.91 210.78 20.94 o 5 7 7 153.77 170.05 21.26 o 6 7 7 338.75 376.86 35.95 o 7 7 7 2795.80 2771.01 115.07 o 0 0 8 71.91 43.13 22.10 o 1 0 8 735.80 717.98 54.98 o 2 0 8 4326.37 4069.01 118.16 o 3 0 8 31.78 46.67 21.18 o 4 0 8 1825.62 1775.10 78.46 o 5 0 8 6.76 28.40 17.12 o 6 0 8 2566.68 2658.68 67.42 o 7 0 8 3.81 0.00 16.35 o -7 1 8 3832.78 3933.82 84.93 o -6 1 8 3648.88 3715.00 83.71 o -5 1 8 280.35 276.87 21.28 o -4 1 8 2135.79 2043.98 82.55 o -3 1 8 3958.43 4071.55 168.29 o -2 1 8 909.80 938.01 26.53 o -1 1 8 1608.52 1599.94 53.18 o 0 1 8 742.71 752.79 27.53 o 1 1 8 1495.95 1359.11 41.43 o 2 1 8 862.58 834.12 48.56 o 3 1 8 3339.18 3305.26 104.86 o 4 1 8 1785.57 1826.72 51.75 o 5 1 8 329.17 326.43 65.25 o 6 1 8 3442.44 3487.55 80.65 o 7 1 8 3629.97 3808.52 90.19 o -7 2 8 356.46 349.58 40.60 o -6 2 8 3659.72 3569.31 120.82 o -5 2 8 636.34 592.47 47.76 o -4 2 8 2694.73 2574.70 95.52 o -3 2 8 282.06 298.12 15.97 o -2 2 8 5879.13 6169.89 83.52 o -1 2 8 827.07 792.81 25.62 o 0 2 8 5631.50 5390.12 164.75 o 1 2 8 941.40 901.05 60.23 o 2 2 8 6128.92 6168.30 107.38 o 3 2 8 407.30 427.47 26.57 o 4 2 8 2263.12 2214.86 49.74 o 5 2 8 601.29 623.78 33.37 o 6 2 8 3648.55 3636.34 84.46 o 7 2 8 398.16 341.84 31.51 o -7 3 8 299.69 270.91 35.62 o -6 3 8 601.96 652.08 71.25 o -5 3 8 2267.55 2275.99 63.49 o -4 3 8 573.28 627.89 28.23 o -3 3 8 1700.16 1769.07 36.81 o -2 3 8 341.55 366.22 17.73 o -1 3 8 2101.88 2119.18 54.49 o 0 3 8 28.19 70.16 10.28 o 1 3 8 2021.26 2164.79 53.55 o 2 3 8 588.35 636.54 31.39 o 3 3 8 1326.78 1242.22 44.87 o 4 3 8 515.22 519.19 25.89 o 5 3 8 1923.48 1897.08 48.12 o 6 3 8 546.09 553.23 33.77 o 7 3 8 304.24 293.46 28.25 o -7 4 8 453.75 447.51 34.84 o -6 4 8 1376.54 1425.46 52.21 o -5 4 8 2924.72 2799.88 71.86 o -4 4 8 1135.35 1190.30 38.73 o -3 4 8 5492.71 5615.74 90.35 o -2 4 8 3046.92 3064.95 54.92 o -1 4 8 206.09 194.83 17.23 o 0 4 8 33.36 24.15 13.20 o 1 4 8 246.59 284.97 25.69 o 2 4 8 3046.48 3099.34 73.14 o 3 4 8 5268.43 5289.92 104.55 o 4 4 8 1021.23 1054.01 46.06 o 5 4 8 2735.76 2697.03 59.39 o 6 4 8 1067.28 1133.27 39.06 o 7 4 8 508.56 509.23 29.48 o -7 5 8 803.21 817.40 33.45 o -6 5 8 1588.09 1491.18 43.30 o -5 5 8 1303.23 1338.93 63.98 o -4 5 8 1089.14 1102.75 33.42 o -3 5 8 1135.09 1132.44 27.66 o -2 5 8 2260.25 2224.90 40.04 o -1 5 8 2844.76 2836.51 65.81 o 0 5 8 4374.51 4438.25 88.96 o 1 5 8 3267.23 3315.36 75.67 o 2 5 8 2334.48 2372.05 64.22 o 3 5 8 1291.87 1257.58 62.70 o 4 5 8 863.03 828.04 33.40 o 5 5 8 1176.43 1231.03 40.69 o 6 5 8 1668.32 1569.10 47.19 o 7 5 8 772.62 735.46 34.51 o -7 6 8 1912.81 1874.08 51.42 o -6 6 8 713.95 673.96 30.27 o -5 6 8 1382.59 1387.83 35.09 o -4 6 8 1213.87 1239.06 36.80 o -3 6 8 622.02 632.12 26.13 o -2 6 8 84.26 91.76 11.39 o -1 6 8 531.66 537.05 41.90 o 0 6 8 1078.90 1069.67 41.03 o 1 6 8 483.21 482.04 29.86 o 2 6 8 60.89 75.03 19.18 o 3 6 8 630.01 624.88 35.79 o 4 6 8 992.39 973.86 36.64 o 5 6 8 1413.66 1429.00 46.92 o 6 6 8 869.61 783.56 35.09 o 7 6 8 1823.99 1871.91 54.64 o -7 7 8 626.20 589.41 37.68 o -6 7 8 394.37 371.92 25.26 o -5 7 8 2764.01 2759.22 55.75 o -4 7 8 2954.14 3112.22 63.00 o -3 7 8 1001.67 974.28 33.19 o -2 7 8 1363.38 1299.10 72.16 o -1 7 8 475.77 441.69 28.15 o 0 7 8 4.57 17.36 38.14 o 1 7 8 400.27 426.59 30.10 o 2 7 8 1602.69 1607.11 55.52 o 3 7 8 877.44 904.35 43.17 o 4 7 8 2857.10 2920.04 79.03 o 5 7 8 2659.60 2735.58 65.07 o 6 7 8 401.74 398.55 28.34 o 7 7 8 574.79 676.53 35.70 o -8 8 8 607.47 523.33 55.19 o -7 8 8 4.15 6.08 15.87 o -6 8 8 89.90 104.97 19.23 o -5 8 8 749.44 730.35 27.79 o -4 8 8 1646.91 1697.24 49.27 o -3 8 8 1143.53 1154.16 49.25 o -2 8 8 512.80 510.91 46.27 o -1 8 8 678.70 647.88 52.26 o 0 8 8 309.69 313.13 35.19 o 1 8 8 727.02 688.47 37.28 o 2 8 8 561.55 564.47 34.79 o 3 8 8 1138.16 1229.61 51.55 o 4 8 8 1788.34 1846.58 64.52 o 5 8 8 817.03 829.38 37.35 o 6 8 8 30.57 73.90 25.97 o 7 8 8 1.88 20.73 19.31 o 8 8 8 719.28 535.35 59.89 o 1 0 9 814.98 876.54 49.68 o 2 0 9 344.71 351.61 38.37 o 3 0 9 3173.77 3252.50 110.90 o 4 0 9 467.23 463.98 44.37 o 5 0 9 5835.74 5843.92 166.92 o 6 0 9 1075.15 1092.99 44.25 o 7 0 9 106.81 108.98 21.17 o 8 0 9 140.50 170.04 38.17 o -8 1 9 2065.72 2129.59 99.32 o -7 1 9 502.43 510.72 49.94 o -6 1 9 621.15 596.16 51.40 o -5 1 9 1017.01 997.46 62.76 o -4 1 9 3896.47 3764.72 122.38 o -3 1 9 545.50 508.20 44.14 o -2 1 9 700.00 748.43 43.19 o -1 1 9 3863.79 3924.76 68.60 o 0 1 9 4159.29 4354.85 88.33 o 1 1 9 3677.77 3739.35 113.26 o 2 1 9 764.20 842.11 51.41 o 3 1 9 418.61 451.78 41.23 o 4 1 9 3716.91 3696.47 120.34 o 5 1 9 999.88 1021.03 42.62 o 6 1 9 532.44 623.70 35.91 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