data_2239769 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 15.9731 _cell_length_b 15.9731 _cell_length_c 18.4149 _exptl_crystal_F_000 2816.00 _reflns_d_resolution_high 0.7463 _[local]_cod_data_source_file br2239Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' P3 IN P6/MCC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 870.53 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, -x, -z+1/2' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, -z+1/2' '-y, x-y, z' 'y, -x+y, z' 'x-y, x, z' '-x+y, -x, z' '-x, -y, -z' 'x, y, -z' 'y, x, z-1/2' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' 'x, x-y, z-1/2' 'y, -x+y, -z' '-y, x-y, -z' '-x+y, -x, -z' 'x-y, x, -z' 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 2 0 51.72 59.57 20.22 o 0 2 0 43.71 12.40 17.36 o -1 3 0 35511.98 38358.31 264.34 o 0 3 0 23901.55 24264.28 277.07 o -2 4 0 144162.38 147789.52 1378.89 o -1 4 0 42194.51 41336.77 301.79 o 0 4 0 6043.11 5179.88 119.01 o -2 5 0 7317.76 7682.41 92.42 o -1 5 0 30418.86 28762.70 239.48 o 0 5 0 9640.25 8879.46 167.40 o -3 6 0 4235.39 3669.28 105.89 o -2 6 0 32096.12 31377.73 265.44 o -1 6 0 58558.66 56670.65 505.65 o 0 6 0 128404.73 118349.11 1543.07 o -3 7 0 58408.82 61084.65 571.03 o -2 7 0 20160.06 20801.87 243.03 o -1 7 0 38331.57 39286.73 406.80 o 0 7 0 3.83 -11.99 64.92 o -4 8 0 6817.01 6738.28 189.00 o -3 8 0 27714.41 28584.13 327.70 o -2 8 0 13431.95 13089.38 189.61 o -1 8 0 4561.65 4203.35 116.54 o 0 8 0 3387.39 4685.99 168.18 o -4 9 0 42.93 79.27 50.29 o -3 9 0 8374.05 9329.86 176.10 o -2 9 0 40027.17 38085.80 416.29 o -1 9 0 8.53 -44.52 51.84 o 0 9 0 6229.09 6604.71 223.53 o -5 10 0 21917.23 21000.19 392.30 o -4 10 0 11177.22 11042.18 219.71 o -3 10 0 5845.61 6992.68 164.67 o -2 10 0 6995.41 7565.46 173.71 o -1 10 0 546.50 767.86 81.78 o 0 10 0 388.49 368.42 127.47 o -5 11 0 37975.80 38618.88 457.78 o -4 11 0 14783.74 14100.23 272.37 o -3 11 0 761.94 629.30 83.91 o -2 11 0 1557.35 1755.35 106.61 o -1 11 0 6240.85 6415.13 177.59 o 0 11 0 162243.67 159231.69 2135.67 o -6 12 0 17.55 -27.79 91.59 o -5 12 0 22443.81 22176.43 334.64 o -4 12 0 25225.84 25085.91 506.05 o -3 12 0 875.63 719.92 96.64 o -2 12 0 1884.15 1689.00 118.20 o -1 12 0 24043.93 25383.86 388.06 o 0 12 0 23355.40 23829.88 529.43 o -6 13 0 5376.17 5752.54 183.47 o -5 13 0 105.05 61.77 78.91 o -4 13 0 16733.29 15953.89 325.61 o -3 13 0 87.61 11.62 87.72 o -2 13 0 4.34 2.65 74.53 o -1 13 0 1164.85 1203.63 107.25 o 0 13 0 5586.37 5982.16 321.40 o -7 14 0 2006.40 1847.38 177.37 o -6 14 0 1258.51 1109.50 117.40 o -5 14 0 6377.77 6662.62 223.69 o -4 14 0 2229.98 2088.78 144.73 o -3 14 0 880.10 661.27 112.69 o -2 14 0 41.12 89.04 97.17 o -1 14 0 58.03 70.11 98.02 o 0 14 0 6825.77 6772.20 380.20 o -7 15 0 1040.69 958.50 121.19 o -6 15 0 115.40 20.06 95.60 o -5 15 0 763.86 660.28 111.60 o -4 15 0 9790.60 9613.24 289.55 o -3 15 0 3963.37 4487.30 223.40 o -2 15 0 10839.13 11490.37 335.17 o -1 15 0 3.88 63.68 122.10 o 0 15 0 4218.33 4172.51 367.93 o -8 16 0 19619.30 19187.95 729.08 o -7 16 0 303.58 190.65 106.73 o -6 16 0 1170.89 1222.37 143.99 o -5 16 0 11438.86 11450.94 308.98 o -4 16 0 556.19 414.63 124.23 o -3 16 0 600.57 948.79 171.33 o -2 16 0 2429.50 2195.61 213.30 o -1 16 0 986.27 1589.26 206.32 o 0 16 0 6854.50 7108.77 530.59 o -8 17 0 761.63 575.80 144.34 o -7 17 0 7176.13 7543.45 300.62 o -6 17 0 1606.99 1561.44 162.57 o -5 17 0 3079.23 3204.69 227.06 o -4 17 0 2062.63 2280.21 206.39 o -3 17 0 3248.93 2933.20 251.22 o -2 17 0 3456.74 3417.85 277.15 o -1 17 0 1525.44 1631.75 229.00 o 0 17 0 58.04 119.60 264.26 o -9 18 0 27024.85 28986.35 813.70 o -8 18 0 6852.42 7562.40 314.79 o -7 18 0 165.42 161.30 151.05 o -6 18 0 18.70 -119.15 143.34 o -5 18 0 39.25 -145.21 145.21 o -4 18 0 18.71 -36.43 147.03 o -3 18 0 1104.20 962.55 221.69 o -2 18 0 12.33 384.72 218.61 o -1 18 0 1189.96 889.86 253.41 o 0 18 0 2827.40 3147.17 491.27 o -9 19 0 491.41 511.89 186.66 o -8 19 0 388.69 320.76 179.88 o -7 19 0 75.35 427.32 197.30 o -6 19 0 199.83 375.46 198.78 o -5 19 0 324.97 130.26 200.48 o -4 19 0 133.66 -99.87 196.82 o -3 19 0 5148.75 5671.29 428.43 o -2 19 0 28.68 -0.23 217.22 o -1 19 0 412.60 367.03 1075.77 o -10 20 0 2952.14 2661.33 433.96 o -9 20 0 406.98 831.17 230.20 o -8 20 0 1532.68 1124.41 278.64 o -7 20 0 161.82 238.26 273.29 o -6 20 0 3406.51 3804.13 358.61 o -5 20 0 798.00 503.52 246.60 o -4 20 0 1283.82 1708.90 316.01 o -10 21 0 201.09 215.22 218.72 o -9 21 0 154.44 -5.34 212.34 o -8 21 0 385.08 131.01 231.26 o -7 21 0 31.51 379.68 930.23 o -1 3 1 5602.36 6532.21 50.88 o -1 4 1 28783.20 30637.32 164.87 o -2 5 1 69799.85 70340.70 358.40 o -1 5 1 25949.48 25971.97 159.94 o -2 6 1 104685.12 100111.45 550.89 o -1 6 1 3438.72 3865.56 61.24 o -3 7 1 3824.28 4251.60 68.25 o -2 7 1 2205.42 1560.92 50.00 o -1 7 1 5133.59 4814.27 93.33 o -3 8 1 3665.80 4588.63 79.33 o -2 8 1 17022.64 16124.99 157.24 o -1 8 1 26698.41 26372.78 223.16 o -4 9 1 27968.30 26490.33 226.25 o -3 9 1 3507.52 3329.59 78.43 o -2 9 1 102.21 -33.77 33.77 o -1 9 1 8662.06 8972.25 122.46 o -4 10 1 13364.84 12493.76 159.66 o -3 10 1 41001.38 40718.13 338.93 o -2 10 1 34246.02 33978.51 282.08 o -1 10 1 13230.26 13345.11 160.85 o -5 11 1 173.66 202.63 50.90 o -4 11 1 1.58 -44.73 44.73 o -3 11 1 19.21 -37.24 44.93 o -2 11 1 3760.31 3914.34 99.76 o -1 11 1 4549.22 4867.03 112.00 o -5 12 1 4955.78 4962.19 117.93 o -4 12 1 3297.13 3001.00 94.51 o -3 12 1 3613.22 3604.50 107.67 o -2 12 1 5009.64 4970.17 131.38 o -1 12 1 569.16 612.94 65.30 o -6 13 1 28532.35 29108.15 285.80 o -5 13 1 20175.36 20321.53 242.18 o -4 13 1 2410.09 2674.02 100.54 o -3 13 1 387.50 476.83 69.07 o -2 13 1 300.94 306.75 65.78 o -1 13 1 192.28 77.12 61.08 o -6 14 1 45.59 -57.09 57.09 o -5 14 1 10854.65 11051.09 228.25 o -4 14 1 23961.92 23315.72 296.59 o -3 14 1 3027.55 3194.48 119.87 o -2 14 1 1309.23 919.33 83.93 o -1 14 1 196.28 98.72 74.73 o -7 15 1 1642.15 1590.92 95.03 o -6 15 1 16562.63 16636.62 263.68 o -5 15 1 7668.02 7319.10 175.07 o -4 15 1 75.98 55.21 72.29 o -3 15 1 105.31 26.42 73.06 o -2 15 1 229.67 185.95 81.21 o -1 15 1 1291.94 993.77 109.49 o -7 16 1 2394.34 2395.52 117.37 o -6 16 1 2356.63 2925.07 127.91 o -5 16 1 1083.83 1075.72 100.20 o -4 16 1 971.12 1206.80 113.07 o -3 16 1 8252.35 8624.87 218.88 o -2 16 1 11495.46 11769.74 323.35 o -1 16 1 502.85 465.20 118.02 o -8 17 1 6048.46 6636.49 190.64 o -7 17 1 112.83 125.86 91.52 o -6 17 1 1232.67 983.18 112.54 o -5 17 1 6.90 86.48 92.57 o -4 17 1 20274.02 20678.76 439.95 o -3 17 1 489.63 430.13 115.66 o -2 17 1 10595.17 10630.26 290.99 o -1 17 1 95.06 278.98 130.50 o -8 18 1 6891.92 7076.11 238.55 o -7 18 1 34.15 -97.90 97.90 o -6 18 1 360.81 275.17 108.69 o -5 18 1 2531.60 2482.12 161.69 o -4 18 1 3372.54 3535.08 191.66 o -3 18 1 1962.19 2237.28 191.01 o -2 18 1 2272.15 2175.10 192.02 o -1 18 1 1.49 -90.19 145.01 o -9 19 1 10933.57 10956.83 305.64 o -8 19 1 77.63 131.02 120.85 o -7 19 1 1738.92 1732.90 162.57 o -6 19 1 2914.90 3135.90 194.65 o -5 19 1 7.16 -100.52 121.50 o -4 19 1 1.79 -123.55 132.40 o -3 19 1 14.32 275.17 149.94 o -2 19 1 4816.17 4648.62 301.78 o -9 20 1 393.32 278.96 142.17 o -8 20 1 387.84 202.71 141.64 o -7 20 1 247.43 -9.31 167.46 o -6 20 1 1267.00 1285.88 188.81 o -5 20 1 2609.29 2790.06 232.89 o -4 20 1 776.51 896.20 198.33 o -10 21 1 4.71 227.82 153.77 o -9 21 1 1226.32 1061.41 180.85 o -8 21 1 2375.81 2171.95 223.52 o -7 21 1 5890.68 8539.65 1250.36 o 0 1 2 46489.45 49470.00 444.09 o -1 2 2 78424.72 80670.13 570.67 o 0 2 2 15070.87 15336.13 123.22 o -1 3 2 3157.13 2938.56 32.17 o 0 3 2 69750.45 69843.23 495.07 o -2 4 2 31773.43 31935.27 237.01 o -1 4 2 52641.66 56725.16 281.52 o 0 4 2 8336.94 8311.97 100.50 o -2 5 2 619.21 631.86 25.53 o -1 5 2 3744.77 3422.09 51.51 o 0 5 2 12673.54 14355.60 153.43 o -3 6 2 165.96 138.92 32.30 o -2 6 2 14146.48 14169.04 107.52 o -1 6 2 7174.96 6916.93 81.21 o 0 6 2 17.43 17.07 35.93 o -3 7 2 3.87 26.77 24.82 o -2 7 2 1852.16 1969.75 48.45 o -1 7 2 2667.72 3012.37 67.30 o 0 7 2 10956.40 12836.60 184.42 o -4 8 2 7910.70 7928.66 148.76 o -3 8 2 20479.72 18893.65 164.23 o -2 8 2 14075.30 13821.64 142.67 o -1 8 2 11614.25 11384.58 132.07 o 0 8 2 50003.08 48371.41 509.29 o -4 9 2 10065.10 10062.75 119.09 o -3 9 2 4631.37 4872.56 88.29 o -2 9 2 8561.30 9423.00 124.62 o -1 9 2 1204.68 903.40 51.79 o 0 9 2 2038.50 1534.10 83.81 o -5 10 2 12604.26 12122.73 214.06 o -4 10 2 2209.17 2569.78 74.61 o -3 10 2 12693.44 13361.18 157.14 o -2 10 2 1275.00 1580.56 68.51 o -1 10 2 10477.38 10214.52 153.95 o 0 10 2 27897.82 28274.57 379.96 o -5 11 2 4159.90 4301.98 101.03 o -4 11 2 304.66 305.54 51.36 o -3 11 2 33861.73 33670.56 298.09 o -2 11 2 1096.71 1183.49 68.77 o -1 11 2 7745.46 7806.69 139.82 o 0 11 2 42556.40 41979.87 517.93 o -6 12 2 35597.76 33279.78 435.08 o -5 12 2 526.93 485.52 57.13 o -4 12 2 28376.50 28177.20 290.99 o -3 12 2 3862.11 3929.28 106.53 o -2 12 2 10291.72 10211.56 166.67 o -1 12 2 1444.89 1552.72 78.53 o 0 12 2 22535.94 21789.44 452.36 o -6 13 2 16725.45 17183.11 230.41 o -5 13 2 7571.68 7344.96 144.73 o -4 13 2 6364.01 6324.65 138.97 o -3 13 2 2399.87 2054.75 92.01 o -2 13 2 3335.00 3278.97 110.62 o -1 13 2 22852.57 23128.09 285.93 o 0 13 2 1154.79 1049.03 127.08 o -7 14 2 513.77 562.06 94.04 o -6 14 2 10176.18 10047.97 188.77 o -5 14 2 1559.46 2005.87 96.29 o -4 14 2 6872.85 6961.55 153.48 o -3 14 2 5821.91 5932.01 147.96 o -2 14 2 23.64 -63.43 63.43 o -1 14 2 1811.50 2017.13 111.72 o 0 14 2 3084.51 2768.74 191.08 o -7 15 2 44.18 -66.58 68.32 o -6 15 2 11052.03 11124.62 200.24 o -5 15 2 599.59 460.35 81.81 o -4 15 2 1765.03 1792.17 108.47 o -3 15 2 21812.36 23006.09 310.13 o -2 15 2 1070.94 1046.67 102.16 o -1 15 2 4519.13 4875.59 175.64 o 0 15 2 271.22 166.00 163.84 o -8 16 2 4274.60 4396.06 215.39 o -7 16 2 43.67 -75.84 75.84 o -6 16 2 3261.65 3129.75 141.59 o -5 16 2 264.81 197.77 90.20 o -4 16 2 1867.58 1999.26 127.92 o -3 16 2 2116.35 1735.38 122.40 o -2 16 2 79.99 44.32 88.15 o -1 16 2 435.53 602.55 113.41 o 0 16 2 7.57 47.19 169.47 o -8 17 2 139.54 242.25 91.83 o -7 17 2 0.61 16.87 86.72 o -6 17 2 953.63 809.37 108.36 o -5 17 2 780.00 631.37 111.46 o -4 17 2 4803.47 4711.29 197.15 o -3 17 2 7124.07 6953.14 235.57 o -2 17 2 6363.79 6014.70 244.91 o -1 17 2 434.87 518.73 133.35 o 0 17 2 29.25 127.03 205.31 o -9 18 2 1324.63 1353.39 221.19 o -8 18 2 2195.60 2145.48 153.09 o -7 18 2 1.44 -100.45 100.45 o -6 18 2 56.25 89.35 104.37 o -5 18 2 104.00 135.75 119.39 o -4 18 2 456.30 432.44 133.82 o -3 18 2 136.92 283.67 132.77 o -2 18 2 798.29 927.36 165.64 o -1 18 2 800.92 845.03 173.22 o 0 18 2 1099.79 1090.83 242.70 o -9 19 2 305.07 205.72 117.76 o -8 19 2 10528.11 10964.98 369.02 o -7 19 2 5808.46 5525.25 233.47 o -6 19 2 1535.45 1530.52 170.41 o -5 19 2 2664.49 2509.59 185.96 o -4 19 2 690.10 514.25 150.29 o -3 19 2 1366.66 1286.44 190.70 o -2 19 2 482.84 187.75 169.68 o -10 20 2 107.23 297.09 187.08 o -9 20 2 807.41 845.62 151.73 o -8 20 2 465.76 337.19 143.27 o -7 20 2 47.35 -75.17 135.42 o -6 20 2 1438.55 1599.33 194.26 o -5 20 2 444.77 411.82 170.77 o -4 20 2 148.60 546.42 174.83 o -10 21 2 1509.50 2031.90 214.26 o -9 21 2 2441.25 2634.02 259.86 o -8 21 2 178.22 108.44 166.42 o -1 3 3 7447.30 8046.01 59.13 o -1 4 3 48296.71 47872.33 257.17 o -2 5 3 11525.18 10316.23 81.47 o -1 5 3 4170.59 4685.11 56.22 o -2 6 3 37658.66 38331.83 232.47 o -1 6 3 3644.25 3578.82 64.60 o -3 7 3 12528.77 11949.98 108.62 o -2 7 3 67326.63 65208.25 397.37 o -1 7 3 391.98 348.09 35.28 o -3 8 3 5642.55 5470.33 79.60 o -2 8 3 24820.57 23550.99 200.26 o -1 8 3 12778.71 13125.11 150.96 o -4 9 3 28710.14 27303.52 216.54 o -3 9 3 21657.98 22495.05 196.38 o -2 9 3 23.39 19.56 34.25 o -1 9 3 14540.12 14172.09 167.10 o -4 10 3 3046.87 3120.24 78.59 o -3 10 3 26301.72 24661.77 224.41 o -2 10 3 14850.20 14485.46 169.70 o -1 10 3 2747.68 2412.43 90.27 o -5 11 3 281.93 184.05 44.68 o -4 11 3 4446.00 4517.29 101.04 o -3 11 3 20.58 -44.85 44.85 o -2 11 3 3375.02 3838.86 102.00 o -1 11 3 2795.85 2838.39 108.32 o -5 12 3 7.77 -45.73 45.73 o -4 12 3 4202.20 4007.86 103.86 o -3 12 3 3152.66 3310.38 98.22 o -2 12 3 1.52 -50.66 50.66 o -1 12 3 3.44 -16.20 61.23 o -6 13 3 13331.83 13299.48 182.57 o -5 13 3 11846.07 11990.10 176.52 o -4 13 3 132.47 91.90 55.78 o -3 13 3 4182.67 4290.39 135.77 o -2 13 3 1181.30 1047.61 84.91 o -1 13 3 13.17 -20.71 61.25 o -6 14 3 1122.20 1104.60 80.99 o -5 14 3 14474.13 13961.10 215.76 o -4 14 3 10984.92 11149.08 197.73 o -3 14 3 5.46 1.65 67.67 o -2 14 3 386.85 476.92 80.26 o -1 14 3 1726.29 1786.23 104.06 o -7 15 3 1750.54 1353.85 100.53 o -6 15 3 11418.88 11852.42 223.03 o -5 15 3 492.18 362.00 80.80 o -4 15 3 3369.90 3607.83 138.34 o -3 15 3 1833.71 1678.62 108.85 o -2 15 3 55.95 92.75 78.63 o -1 15 3 6738.78 6838.23 190.73 o -7 16 3 4806.82 5159.50 234.94 o -6 16 3 936.68 1014.45 108.47 o -5 16 3 184.30 -12.56 82.25 o -4 16 3 660.05 657.34 103.03 o -3 16 3 8488.86 8508.48 231.74 o -2 16 3 8325.88 8361.20 229.82 o -1 16 3 90.82 240.57 104.58 o -8 17 3 8450.06 8810.40 223.57 o -7 17 3 2406.09 2257.69 133.46 o -6 17 3 273.76 231.75 101.82 o -5 17 3 422.76 244.88 103.81 o -4 17 3 3867.01 4249.03 185.25 o -3 17 3 266.77 272.78 115.21 o -2 17 3 5565.93 5996.71 232.29 o -1 17 3 128.97 187.46 123.66 o -8 18 3 7133.71 7282.96 232.72 o -7 18 3 159.99 12.91 103.42 o -6 18 3 509.10 488.82 116.07 o -5 18 3 3886.78 4131.29 205.79 o -4 18 3 486.78 389.33 132.12 o -3 18 3 2244.04 2450.18 197.85 o -2 18 3 1861.92 1947.15 181.83 o -1 18 3 1239.30 948.49 171.96 o -9 19 3 3925.88 4071.40 205.85 o -8 19 3 17.61 28.83 116.81 o -7 19 3 773.57 894.34 143.29 o -6 19 3 2632.39 2656.05 188.93 o -5 19 3 762.47 866.10 152.50 o -4 19 3 341.00 733.08 160.80 o -3 19 3 406.67 190.53 157.59 o -2 19 3 1939.74 2156.25 251.41 o -9 20 3 1.23 5.87 129.51 o -8 20 3 555.02 481.05 150.71 o -7 20 3 68.24 114.72 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