data_2240179 _cell_angle_alpha 90.000 _cell_angle_beta 119.739 _cell_angle_gamma 90.000 _cell_length_a 16.0224 _cell_length_b 7.8530 _cell_length_c 12.6766 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file br2243Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.77 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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' 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 44839.19 48237.20 463.62 o 4 0 0 56132.49 56464.62 343.42 o 6 0 0 89195.89 89106.13 538.72 o 8 0 0 25771.94 25959.79 95.08 o 10 0 0 8341.19 8021.96 105.01 o 12 0 0 20617.29 20375.46 286.81 o 14 0 0 315.09 362.67 20.43 o 16 0 0 1948.08 1860.77 56.58 o 18 0 0 2668.27 2683.26 78.28 o 1 1 0 28495.38 29457.19 138.56 o 3 1 0 5.88 25.13 10.09 o 5 1 0 32968.27 33128.83 201.75 o 7 1 0 12725.17 13195.13 108.41 o 9 1 0 25.21 91.22 17.92 o 11 1 0 8077.27 8017.13 46.81 o 13 1 0 3487.71 3597.64 15.28 o 15 1 0 150.71 150.16 10.60 o 17 1 0 1560.19 1580.77 43.11 o 0 2 0 7402.11 8248.78 80.72 o 2 2 0 25.35 28.74 11.81 o 4 2 0 961.05 949.40 16.71 o 6 2 0 650.68 744.65 28.45 o 8 2 0 2740.32 2641.39 34.46 o 10 2 0 0.30 21.37 7.86 o 12 2 0 0.12 17.56 13.62 o 14 2 0 0.25 -2.26 7.50 o 16 2 0 7.51 4.91 9.41 o 1 3 0 604.64 633.73 11.92 o 3 3 0 155.74 170.34 9.93 o 5 3 0 7766.67 7568.38 64.16 o 7 3 0 3440.59 3503.70 42.51 o 9 3 0 64.64 70.54 8.01 o 11 3 0 2650.60 2501.01 36.55 o 13 3 0 3035.15 2910.63 38.83 o 15 3 0 246.38 211.56 9.03 o 17 3 0 506.43 441.09 16.28 o 0 4 0 72536.74 73116.63 212.30 o 2 4 0 15279.85 15384.78 45.57 o 4 4 0 10302.23 10383.86 71.80 o 6 4 0 32927.09 32397.08 341.94 o 8 4 0 4423.61 4267.86 60.73 o 10 4 0 2954.92 3046.12 34.78 o 12 4 0 7592.72 7657.32 106.77 o 14 4 0 465.32 465.52 10.70 o 16 4 0 443.34 507.33 16.53 o 1 5 0 16297.77 15366.69 95.33 o 3 5 0 136.80 146.29 10.31 o 5 5 0 7742.11 7666.37 52.71 o 7 5 0 6019.14 5994.63 73.63 o 9 5 0 348.87 415.01 10.76 o 11 5 0 3450.22 3926.83 59.92 o 13 5 0 754.15 834.19 12.59 o 15 5 0 0.59 21.04 9.28 o 0 6 0 4323.08 4357.81 38.85 o 2 6 0 4249.03 4359.63 30.64 o 4 6 0 2878.93 2900.14 16.11 o 6 6 0 155.23 189.39 9.80 o 8 6 0 3874.93 3927.98 54.36 o 10 6 0 409.24 371.96 13.37 o 12 6 0 26.26 16.76 9.27 o 14 6 0 215.24 188.60 10.31 o 1 7 0 1708.99 1583.83 12.05 o 3 7 0 936.66 967.01 10.83 o 5 7 0 1342.08 1291.11 19.32 o 7 7 0 2258.89 2182.78 29.96 o 9 7 0 910.24 915.54 12.90 o 11 7 0 879.85 836.90 16.16 o 13 7 0 1253.46 1144.44 25.22 o 0 8 0 1794.78 1747.77 50.91 o 2 8 0 1359.23 1351.74 11.68 o 4 8 0 708.69 782.23 10.22 o 6 8 0 3409.06 3125.34 41.70 o 8 8 0 168.93 174.93 11.39 o 10 8 0 285.87 354.97 15.14 o 1 9 0 1692.20 1663.25 14.48 o 3 9 0 70.13 80.61 9.28 o 5 9 0 747.33 884.79 16.57 o 7 9 0 599.95 639.87 17.56 o 0 10 0 642.11 589.51 18.18 o 2 10 0 1857.37 1960.07 24.00 o -17 1 1 213.81 181.61 9.86 o -15 1 1 896.00 854.59 16.65 o -13 1 1 3267.95 3146.70 33.46 o -11 1 1 1006.61 905.78 10.36 o -9 1 1 843.19 803.99 10.13 o -7 1 1 32737.62 33713.40 103.36 o -5 1 1 7367.92 6837.88 68.01 o -3 1 1 20737.52 20994.10 178.39 o -1 1 1 28208.70 30848.29 210.10 o 1 1 1 29179.31 30638.37 483.98 o 3 1 1 31232.24 31132.90 136.42 o 5 1 1 50330.85 49666.11 266.89 o 7 1 1 1709.80 1896.93 14.16 o 9 1 1 6836.13 6516.02 54.67 o 11 1 1 8941.79 8888.39 51.22 o 13 1 1 1514.40 1592.90 25.43 o 15 1 1 388.70 402.22 10.62 o 17 1 1 1051.31 1097.96 35.51 o -18 2 1 2022.83 1990.07 45.42 o -16 2 1 539.36 546.85 12.11 o -14 2 1 3270.42 3356.34 59.57 o -12 2 1 11661.40 11631.80 110.66 o -10 2 1 2320.13 2344.94 16.82 o -8 2 1 22126.74 22172.70 214.74 o -6 2 1 7651.12 7361.93 59.22 o -4 2 1 823.11 746.03 12.48 o -2 2 1 29955.38 31307.34 172.63 o 0 2 1 22252.94 22742.64 79.41 o 2 2 1 12026.35 12601.36 128.75 o 4 2 1 13407.30 13092.58 190.68 o 6 2 1 4138.86 4208.18 47.72 o 8 2 1 465.77 511.42 9.20 o 10 2 1 4366.11 4410.49 66.95 o 12 2 1 2119.02 2206.31 28.60 o 14 2 1 3.42 20.76 8.40 o 16 2 1 2283.46 2300.07 48.47 o -17 3 1 340.21 435.21 12.58 o -15 3 1 1.58 -0.23 8.35 o -13 3 1 2691.55 2936.42 44.62 o -11 3 1 661.99 790.35 12.83 o -9 3 1 431.84 451.56 9.09 o -7 3 1 8197.02 7849.56 55.00 o -5 3 1 716.77 711.60 11.98 o -3 3 1 402.00 491.35 20.29 o -1 3 1 23154.76 23130.92 122.49 o 1 3 1 13.33 29.12 8.73 o 3 3 1 1301.11 1346.95 20.66 o 5 3 1 10680.26 9970.67 108.78 o 7 3 1 259.05 205.17 9.69 o 9 3 1 500.61 518.30 10.81 o 11 3 1 3354.25 3428.68 67.54 o 13 3 1 20.67 24.59 8.21 o 15 3 1 195.12 234.45 12.47 o -16 4 1 273.34 280.75 12.25 o -14 4 1 139.22 135.05 8.93 o -12 4 1 297.14 225.28 8.47 o -10 4 1 1551.14 1436.95 26.23 o -8 4 1 1925.62 1960.42 31.06 o -6 4 1 1159.75 1098.01 15.80 o -4 4 1 3354.00 3431.81 24.94 o -2 4 1 500.48 647.88 12.04 o 0 4 1 1189.59 1722.17 14.61 o 2 4 1 66.64 367.08 69.33 o 4 4 1 0.76 7.51 12.35 o 6 4 1 0.10 12.84 8.62 o 8 4 1 2463.51 2267.54 34.62 o 10 4 1 282.30 405.68 12.07 o 12 4 1 93.90 53.07 9.35 o 14 4 1 172.59 132.91 9.16 o -15 5 1 1214.88 1218.38 25.60 o -13 5 1 1906.60 1835.92 21.48 o -11 5 1 985.74 994.61 19.65 o -9 5 1 3576.07 3496.53 36.18 o -7 5 1 11112.56 10964.83 130.69 o -5 5 1 8275.19 8317.24 58.01 o -3 5 1 17146.04 17353.85 125.59 o -1 5 1 19127.06 19415.87 80.02 o 1 5 1 19742.29 19960.62 69.56 o 3 5 1 23914.39 23681.91 157.58 o 5 5 1 20062.06 19595.21 208.04 o 7 5 1 8487.65 8257.89 60.40 o 9 5 1 6188.74 6195.80 58.82 o 11 5 1 5619.56 5431.36 65.45 o 13 5 1 2552.08 2479.94 36.57 o 15 5 1 725.22 713.58 12.47 o -14 6 1 2854.65 2767.84 21.78 o -12 6 1 2715.23 2828.54 42.24 o -10 6 1 1948.36 2115.28 26.42 o -8 6 1 7096.93 6698.67 97.14 o -6 6 1 10735.24 10643.25 107.41 o -4 6 1 3063.25 3081.48 33.49 o -2 6 1 12990.20 12514.00 61.68 o 0 6 1 7072.38 6744.17 45.32 o 2 6 1 5080.70 4947.19 20.31 o 4 6 1 8530.76 8683.14 74.24 o 6 6 1 6408.49 6151.22 85.48 o 8 6 1 983.69 1158.92 14.62 o 10 6 1 4493.10 5069.64 44.09 o 12 6 1 2317.32 2436.56 33.21 o -13 7 1 955.20 1073.36 14.86 o -11 7 1 284.44 409.87 9.89 o -9 7 1 336.05 313.33 9.21 o -7 7 1 973.08 949.75 24.73 o -5 7 1 62.89 52.31 8.70 o -3 7 1 58.21 40.19 12.22 o -1 7 1 3561.31 3464.73 31.95 o 1 7 1 75.67 106.59 8.87 o 3 7 1 15.76 23.27 8.35 o 5 7 1 799.00 881.85 18.63 o 7 7 1 57.41 50.63 8.90 o 9 7 1 10.63 24.57 8.88 o 11 7 1 454.94 540.26 22.90 o -10 8 1 1056.81 962.44 14.91 o -8 8 1 505.63 457.18 16.21 o -6 8 1 50.93 24.55 8.78 o -4 8 1 799.22 827.39 15.40 o -2 8 1 187.05 212.12 9.66 o 0 8 1 3.66 17.77 8.65 o 2 8 1 253.33 357.00 9.22 o 4 8 1 30.47 35.45 9.12 o 6 8 1 3.01 -1.36 8.43 o 8 8 1 318.09 337.43 9.77 o 10 8 1 5.26 28.72 9.99 o -9 9 1 1724.69 1847.70 26.26 o -7 9 1 1039.49 984.40 12.81 o -5 9 1 1551.66 1545.28 41.01 o -3 9 1 3076.33 3240.86 45.27 o -1 9 1 3642.35 3367.84 30.98 o 1 9 1 2604.91 2693.71 31.41 o 3 9 1 3122.50 3322.19 37.08 o 5 9 1 2056.65 1858.26 31.42 o 7 9 1 2541.64 2526.55 40.86 o -4 10 1 1259.60 1378.26 18.58 o -2 10 1 2132.57 2018.41 19.48 o 0 10 1 1621.84 1388.47 24.17 o 2 10 1 2219.38 2297.30 38.84 o -18 0 2 869.05 788.61 34.25 o -16 0 2 12.39 32.74 10.54 o -14 0 2 2517.70 2567.28 30.41 o -12 0 2 6755.28 6342.16 68.75 o -10 0 2 459.77 492.48 26.06 o -8 0 2 6503.77 6436.40 58.40 o -6 0 2 4771.50 4663.79 39.88 o -4 0 2 19376.72 19986.37 268.17 o -2 0 2 52604.68 57277.71 918.93 o 0 0 2 33014.87 34975.51 100.76 o 2 0 2 6539.41 6457.34 46.67 o 4 0 2 58621.31 60087.39 250.04 o 6 0 2 29863.62 30227.46 157.48 o 8 0 2 11547.43 11356.78 69.21 o 10 0 2 11532.23 11589.83 150.55 o 12 0 2 4431.71 4525.64 22.78 o 14 0 2 2050.61 2082.51 48.62 o 16 0 2 3299.87 3267.16 112.41 o -19 1 2 888.78 903.55 19.59 o -17 1 2 394.71 394.56 9.61 o -15 1 2 1071.11 1137.63 21.70 o -13 1 2 4497.94 4472.19 48.47 o -11 1 2 3336.30 3213.16 15.89 o -9 1 2 5499.94 5735.21 44.23 o -7 1 2 30806.79 30875.40 186.06 o -5 1 2 6007.30 5892.20 84.48 o -3 1 2 14185.63 14829.16 78.61 o -1 1 2 23241.33 22539.44 407.83 o 1 1 2 18107.31 18280.76 99.16 o 3 1 2 9266.01 8534.37 51.09 o 5 1 2 12065.83 12049.21 67.00 o 7 1 2 481.65 600.77 8.55 o 9 1 2 4764.94 4817.80 51.70 o 11 1 2 2906.84 3068.52 20.50 o 13 1 2 280.76 312.74 8.22 o 15 1 2 757.39 763.40 17.14 o -18 2 2 13.55 34.82 9.82 o -16 2 2 33.36 19.09 8.67 o -14 2 2 0.72 28.54 9.97 o -12 2 2 38.76 58.15 17.79 o -10 2 2 132.00 148.40 22.45 o -8 2 2 280.03 280.51 9.61 o -6 2 2 841.47 764.19 12.45 o -4 2 2 2846.32 2870.46 32.11 o -2 2 2 20.50 23.49 11.55 o 0 2 2 0.31 7.98 11.26 o 2 2 2 41.65 131.21 8.53 o 4 2 2 44.18 123.45 9.12 o 6 2 2 749.73 697.29 10.12 o 8 2 2 295.57 280.32 8.07 o 10 2 2 139.12 172.96 10.94 o 12 2 2 152.25 154.25 8.03 o 14 2 2 36.91 34.63 8.33 o 16 2 2 0.04 13.55 11.50 o -17 3 2 984.68 1045.79 30.58 o -15 3 2 4020.86 4004.28 60.83 o -13 3 2 3697.76 3677.45 23.32 o -11 3 2 7379.81 7155.75 48.96 o -9 3 2 11020.71 10865.87 87.41 o -7 3 2 35683.54 36178.91 399.91 o -5 3 2 12221.56 11606.27 98.42 o -3 3 2 18461.32 18786.61 118.09 o -1 3 2 9451.34 9955.04 41.30 o 1 3 2 30753.41 30598.39 362.26 o 3 3 2 4253.27 4152.38 60.86 o 5 3 2 5560.88 5551.60 56.43 o 7 3 2 347.03 319.81 8.82 o 9 3 2 3139.12 2948.34 61.94 o 11 3 2 1595.33 1500.98 27.01 o 13 3 2 528.85 519.27 9.70 o 15 3 2 100.03 87.48 9.55 o -16 4 2 265.42 321.32 9.62 o -14 4 2 2620.02 2760.34 32.32 o -12 4 2 3125.73 3394.16 28.24 o -10 4 2 1597.10 1661.07 14.51 o -8 4 2 6673.15 6467.96 76.50 o -6 4 2 8390.03 8525.19 81.33 o -4 4 2 6530.13 6385.35 28.72 o -2 4 2 19766.12 20005.51 134.80 o 0 4 2 16318.52 16140.63 52.86 o 2 4 2 9099.33 9233.58 91.54 o 4 4 2 19675.27 19562.06 274.48 o 6 4 2 11431.91 10922.71 118.65 o 8 4 2 4980.33 4891.27 53.69 o 10 4 2 6610.65 6552.51 99.99 o 12 4 2 2432.47 2314.61 44.22 o 14 4 2 821.94 811.12 18.45 o -15 5 2 5.07 10.66 8.93 o -13 5 2 2259.57 2378.75 25.18 o -11 5 2 87.07 122.77 8.42 o -9 5 2 690.10 624.52 13.19 o -7 5 2 1154.60 1234.82 11.63 o -5 5 2 1434.06 1478.22 23.26 o -3 5 2 1476.84 1395.45 19.76 o -1 5 2 9220.75 8876.06 53.23 o 1 5 2 47.81 109.14 9.40 o 3 5 2 3717.59 3749.41 29.30 o 5 5 2 3943.49 3826.37 47.06 o 7 5 2 1137.83 1152.51 19.73 o 9 5 2 673.17 933.95 15.38 o 11 5 2 1522.99 1720.12 21.82 o 13 5 2 24.80 62.49 9.54 o -14 6 2 2.66 1.75 9.66 o -12 6 2 4.77 2.79 8.67 o -10 6 2 359.73 400.68 13.87 o -8 6 2 218.07 254.99 15.40 o -6 6 2 64.40 71.67 9.45 o -4 6 2 1740.79 1941.61 16.53 o -2 6 2 82.24 148.17 11.27 o 0 6 2 380.09 428.34 10.13 o 2 6 2 697.73 817.14 14.61 o 4 6 2 376.43 328.32 12.06 o 6 6 2 1739.44 1762.78 18.76 o 8 6 2 1233.43 1165.25 18.57 o 10 6 2 0.65 17.36 8.31 o 12 6 2 545.54 558.92 20.06 o -13 7 2 1859.53 1656.57 30.05 o -11 7 2 2815.60 2848.99 40.43 o -9 7 2 5359.02 5247.37 60.24 o -7 7 2 4269.25 4044.03 50.79 o -5 7 2 7325.48 7654.94 62.02 o -3 7 2 5251.04 5308.16 30.43 o -1 7 2 4666.57 4481.47 40.39 o 1 7 2 3831.53 4119.00 29.43 o 3 7 2 2400.63 2465.85 25.72 o 5 7 2 1329.25 1244.03 12.11 o 7 7 2 1731.76 1931.12 16.62 o 9 7 2 334.11 367.26 9.98 o 11 7 2 721.80 726.01 17.86 o -12 8 2 852.13 1028.60 30.24 o -10 8 2 1536.66 1694.33 27.57 o -8 8 2 3173.39 2993.17 40.16 o -6 8 2 3417.20 3417.83 35.47 o -4 8 2 2032.81 2094.47 21.20 o -2 8 2 3290.84 3004.16 21.79 o 0 8 2 3874.05 3766.69 27.16 o 2 8 2 3545.36 3728.86 31.15 o 4 8 2 2192.89 2187.99 19.77 o 6 8 2 1764.60 1707.59 15.65 o 8 8 2 808.70 894.82 10.95 o -9 9 2 0.22 -0.40 9.49 o -7 9 2 9.49 11.73 9.43 o -5 9 2 1.67 16.35 9.00 o -3 9 2 81.49 76.11 9.25 o -1 9 2 367.51 350.04 9.91 o 1 9 2 0.64 3.48 9.47 o 3 9 2 186.92 178.94 10.03 o 5 9 2 540.45 502.75 12.23 o -4 10 2 380.38 445.16 11.10 o -2 10 2 212.22 149.08 10.91 o 0 10 2 542.60 510.01 14.81 o -19 1 3 1630.04 1525.01 69.48 o -17 1 3 108.03 86.21 10.58 o -15 1 3 2220.24 2222.86 21.59 o -13 1 3 1436.98 1337.80 14.96 o -11 1 3 588.98 640.22 10.60 o -9 1 3 3513.07 3880.68 33.11 o -7 1 3 17662.66 17748.60 152.03 o -5 1 3 12543.67 13631.12 52.44 o -3 1 3 11570.96 12314.77 189.12 o -1 1 3 12356.85 12972.82 108.30 o 1 1 3 4951.18 4815.99 26.18 o 3 1 3 2225.51 2082.91 18.49 o 5 1 3 9900.33 10297.16 50.89 o 7 1 3 301.85 282.41 7.36 o 9 1 3 8882.43 8556.01 63.31 o 11 1 3 1841.37 1881.03 17.84 o 13 1 3 269.43 265.99 11.35 o 15 1 3 802.77 753.71 29.31 o -18 2 3 1065.56 1064.52 17.75 o -16 2 3 1087.98 1186.97 15.21 o -14 2 3 17394.02 17042.98 128.13 o -12 2 3 9376.17 9260.44 53.71 o -10 2 3 8568.57 8393.89 67.16 o -8 2 3 56743.48 56285.92 550.80 o -6 2 3 46517.84 47535.29 294.58 o -4 2 3 40589.07 40677.79 214.07 o -2 2 3 133784.39 132775.56 1921.26 o 0 2 3 18910.38 18532.63 295.34 o 2 2 3 18951.30 17871.92 238.72 o 4 2 3 55385.42 54500.20 308.68 o 6 2 3 7428.19 7189.52 53.08 o 8 2 3 2316.32 2317.46 30.84 o 10 2 3 8361.63 8492.66 85.04 o 12 2 3 650.99 714.54 16.84 o 14 2 3 907.60 945.94 19.20 o -17 3 3 83.91 110.88 12.52 o -15 3 3 1756.20 1898.54 30.91 o -13 3 3 6678.49 7091.31 67.59 o -11 3 3 73.21 128.45 8.88 o -9 3 3 7897.80 7867.21 74.43 o -7 3 3 12154.70 11996.79 84.06 o -5 3 3 1304.03 1480.92 27.49 o -3 3 3 14374.40 13362.46 97.53 o -1 3 3 21519.73 21106.02 161.20 o 1 3 3 50.69 90.92 31.96 o 3 3 3 15618.01 15237.45 237.08 o 5 3 3 6629.05 6377.57 95.37 o 7 3 3 266.12 320.74 9.40 o 9 3 3 3720.17 3932.19 87.49 o 11 3 3 1490.77 1508.72 31.50 o 13 3 3 21.09 32.69 8.51 o 15 3 3 1000.73 1088.16 38.40 o -18 4 3 4.45 15.71 11.06 o -16 4 3 221.33 213.89 9.46 o -14 4 3 197.07 149.72 9.30 o -12 4 3 624.53 592.68 12.62 o -10 4 3 1625.84 1582.64 23.06 o -8 4 3 1.75 6.10 9.86 o -6 4 3 6282.36 5951.36 47.25 o -4 4 3 6754.32 6653.69 65.55 o -2 4 3 1319.56 1500.26 14.56 o 0 4 3 1528.12 1413.28 12.51 o 2 4 3 2797.99 2814.23 43.93 o 4 4 3 1023.29 1074.88 19.52 o 6 4 3 2639.62 2666.86 40.01 o 8 4 3 0.73 10.31 8.57 o 10 4 3 4.34 22.19 8.64 o 12 4 3 533.32 467.88 13.04 o 14 4 3 23.48 0.07 9.57 o -17 5 3 215.24 199.82 10.49 o -15 5 3 928.89 827.37 16.92 o -13 5 3 380.29 399.64 9.90 o -11 5 3 402.46 377.17 8.46 o -9 5 3 1465.66 1407.83 24.64 o -7 5 3 1882.03 1893.88 19.58 o -5 5 3 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