data_2240333 _cell_angle_alpha 90.000 _cell_angle_beta 112.437 _cell_angle_gamma 90.000 _cell_length_a 12.8943 _cell_length_b 13.6295 _cell_length_c 7.1809 _exptl_crystal_F_000 1186.00 _reflns_d_resolution_high 0.7835 _cod_data_source_file br2245Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ch43 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 552.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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' 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 51682.54 55260.47 1303.23 o 4 0 0 221598.30 207764.39 3091.31 o 6 0 0 3.47 77.46 38.98 o 8 0 0 54579.23 53046.82 1407.53 o 10 0 0 5192.90 5171.22 172.42 o 12 0 0 4232.26 4527.83 179.08 o 14 0 0 3313.55 3269.09 158.63 o 1 1 0 122.34 273.29 41.26 o 3 1 0 33274.04 34570.97 674.17 o 5 1 0 43815.13 44762.69 926.19 o 7 1 0 31526.18 30908.96 577.19 o 9 1 0 3659.42 3753.80 99.09 o 11 1 0 10404.64 10337.69 178.12 o 13 1 0 5717.44 5556.47 209.20 o 15 1 0 3863.32 3591.69 134.56 o 0 2 0 25288.07 26332.18 149.18 o 2 2 0 13179.06 15055.69 146.18 o 4 2 0 19995.95 22092.25 281.68 o 6 2 0 5969.00 6144.40 173.76 o 8 2 0 446.52 484.25 22.50 o 10 2 0 6882.83 6755.46 259.53 o 12 2 0 23.86 82.37 49.80 o 14 2 0 3310.81 3272.65 115.12 o 1 3 0 2069.19 1842.72 147.15 o 3 3 0 35905.86 35869.39 1105.22 o 5 3 0 20850.64 22219.49 241.54 o 7 3 0 58069.92 58511.58 2382.27 o 9 3 0 2820.41 2694.67 123.95 o 11 3 0 21352.72 20955.33 607.04 o 13 3 0 244.87 110.07 83.90 o 0 4 0 40217.51 39659.30 367.49 o 2 4 0 234272.56 250742.20 18534.23 o 4 4 0 1987.98 2007.04 77.30 o 6 4 0 100047.60 101304.08 5091.55 o 8 4 0 1708.76 1857.98 101.22 o 10 4 0 7458.89 7602.27 330.69 o 12 4 0 2134.17 2239.67 114.74 o 14 4 0 1396.93 1647.80 196.99 o 1 5 0 533.04 261.15 23.78 o 3 5 0 28621.34 29988.45 275.40 o 5 5 0 21747.57 21913.94 265.11 o 7 5 0 322.62 270.11 29.28 o 9 5 0 21682.57 21429.27 680.90 o 11 5 0 272.18 163.17 77.80 o 13 5 0 17350.50 17203.22 722.43 o 0 6 0 5180.04 4939.20 163.12 o 2 6 0 3267.59 3795.64 103.25 o 4 6 0 590.93 710.15 33.09 o 6 6 0 8368.29 7923.73 179.56 o 8 6 0 12283.07 12050.66 465.39 o 10 6 0 4895.21 4778.90 469.85 o 12 6 0 2550.32 2638.20 130.02 o 14 6 0 1324.30 1691.74 94.37 o 1 7 0 12596.96 12134.12 191.95 o 3 7 0 176.62 256.60 25.41 o 5 7 0 35659.88 35570.11 569.53 o 7 7 0 1175.00 1187.18 61.93 o 9 7 0 13058.60 12561.85 334.28 o 11 7 0 1265.08 1212.19 97.67 o 13 7 0 5784.38 6001.08 817.75 o 0 8 0 25494.39 24406.63 414.66 o 2 8 0 7224.75 7229.91 210.29 o 4 8 0 8585.88 8214.85 184.65 o 6 8 0 6627.32 6491.32 205.32 o 8 8 0 7225.75 7474.48 560.55 o 10 8 0 1797.30 1741.13 93.21 o 12 8 0 1634.56 1694.59 95.20 o 1 9 0 9642.04 9793.37 427.59 o 3 9 0 3733.22 3770.38 136.39 o 5 9 0 4775.16 4652.27 158.18 o 7 9 0 7671.93 8003.56 223.82 o 9 9 0 1523.40 1517.53 78.73 o 11 9 0 11755.95 11858.78 352.75 o 13 9 0 619.31 653.80 115.78 o 0 10 0 28561.14 27402.30 503.83 o 2 10 0 5.16 59.35 158.65 o 4 10 0 17044.12 16926.53 298.54 o 6 10 0 243.71 334.48 35.25 o 8 10 0 14965.38 14972.49 317.88 o 10 10 0 1534.55 1475.78 81.76 o 12 10 0 6459.65 7185.21 271.25 o 1 11 0 2678.56 2463.83 129.19 o 3 11 0 1.44 47.20 60.24 o 5 11 0 4420.13 4043.51 172.70 o 7 11 0 253.36 161.90 80.94 o 9 11 0 2078.11 2186.82 195.10 o 11 11 0 839.22 978.16 56.89 o 0 12 0 1047.19 1067.47 83.17 o 2 12 0 3526.38 3736.67 158.60 o 4 12 0 5779.24 5655.82 263.52 o 6 12 0 454.58 480.52 154.78 o 8 12 0 6687.65 6489.77 236.76 o 10 12 0 49.87 174.30 46.52 o 1 13 0 137.60 280.42 73.15 o 3 13 0 781.22 826.83 50.69 o 5 13 0 347.68 365.53 44.85 o 7 13 0 32.75 -81.85 81.85 o 9 13 0 2669.86 2533.88 134.26 o 0 14 0 568.39 737.90 66.09 o 2 14 0 30447.01 31031.30 1275.29 o 4 14 0 1148.52 1173.33 85.70 o 6 14 0 17467.28 18146.05 501.83 o 8 14 0 238.49 219.38 97.33 o 1 15 0 1030.99 1038.39 65.48 o 3 15 0 328.40 184.64 159.20 o 5 15 0 3583.34 3362.25 183.84 o 7 15 0 1668.09 1571.15 79.14 o 0 16 0 2957.39 3052.37 207.07 o 2 16 0 388.08 400.16 55.78 o 4 16 0 1783.20 1769.45 101.24 o 1 17 0 1151.96 1123.47 64.59 o 3 17 0 18.43 -45.19 91.58 o -15 1 1 190.45 256.93 65.76 o -13 1 1 625.68 570.06 49.02 o -11 1 1 6763.03 6683.49 171.76 o -9 1 1 1782.45 1826.18 63.87 o -7 1 1 15910.14 15276.16 244.27 o -5 1 1 5867.53 6224.76 108.26 o -3 1 1 40476.11 43795.29 752.49 o -1 1 1 4935.53 5000.81 53.42 o 1 1 1 24713.69 24993.76 276.56 o 3 1 1 3869.49 3493.85 59.68 o 5 1 1 3427.11 3123.88 68.89 o 7 1 1 1092.17 1112.40 43.96 o 9 1 1 19266.29 18700.17 463.38 o 11 1 1 1941.49 1913.05 82.52 o 13 1 1 14184.04 14215.66 242.05 o -14 2 1 13842.21 13995.70 246.19 o -12 2 1 6033.09 6059.19 143.90 o -10 2 1 21658.08 21618.83 351.73 o -8 2 1 10136.07 10274.83 243.38 o -6 2 1 25676.81 26356.89 462.85 o -4 2 1 15926.25 17552.40 331.77 o -2 2 1 28974.50 31228.21 142.79 o 0 2 1 2590.64 2604.07 42.33 o 2 2 1 36538.43 36499.87 544.85 o 4 2 1 4105.87 3945.74 71.97 o 6 2 1 21468.22 20587.54 190.39 o 8 2 1 3321.27 3002.72 90.27 o 10 2 1 8242.94 8018.98 172.89 o 12 2 1 559.71 587.34 36.87 o 14 2 1 196.42 209.42 65.33 o -15 3 1 3531.82 3472.06 295.57 o -13 3 1 112.81 155.57 107.60 o -11 3 1 1692.82 1681.59 137.18 o -9 3 1 4519.35 4545.21 183.35 o -7 3 1 962.44 1122.68 60.95 o -5 3 1 23240.73 23752.75 658.19 o -3 3 1 681.32 644.05 59.31 o -1 3 1 63272.38 62405.44 3175.65 o 1 3 1 10072.99 10040.65 129.72 o 3 3 1 28820.27 27270.64 270.45 o 5 3 1 13149.02 12695.26 243.50 o 7 3 1 31055.47 31404.19 1114.69 o 9 3 1 7325.52 7535.63 239.79 o 11 3 1 11308.67 11255.50 344.22 o 13 3 1 1810.81 1862.84 356.10 o -14 4 1 562.39 464.52 48.69 o -12 4 1 5942.81 6302.35 210.48 o -10 4 1 235.21 151.24 76.18 o -8 4 1 28987.42 29394.56 1593.58 o -6 4 1 5256.45 5492.76 352.23 o -4 4 1 20390.52 18249.48 589.03 o -2 4 1 1043.18 1115.30 191.59 o 0 4 1 62589.31 59435.14 1345.18 o 2 4 1 351.50 336.25 20.51 o 4 4 1 6416.79 5684.74 202.58 o 6 4 1 18959.39 18769.47 270.99 o 8 4 1 397.67 409.49 34.06 o 10 4 1 11813.10 12023.37 280.76 o 12 4 1 17.20 70.14 75.37 o 14 4 1 2498.32 2334.36 129.76 o -15 5 1 26.29 134.86 86.26 o -13 5 1 2031.44 2134.96 109.25 o -11 5 1 1008.80 1068.49 58.69 o -9 5 1 2121.70 2170.92 115.44 o -7 5 1 149.91 60.73 55.01 o -5 5 1 9451.07 9060.69 399.75 o -3 5 1 807.45 835.98 45.04 o -1 5 1 0.61 -34.11 34.11 o 1 5 1 516.52 376.01 21.38 o 3 5 1 494.94 524.34 47.04 o 5 5 1 5605.44 5353.80 143.15 o 7 5 1 5.44 96.86 52.12 o 9 5 1 1192.15 1251.47 68.80 o 11 5 1 3916.20 3580.43 178.68 o 13 5 1 1159.47 1277.37 71.65 o -14 6 1 649.60 728.08 53.11 o -12 6 1 19379.73 19217.69 486.94 o -10 6 1 4329.83 4143.24 248.99 o -8 6 1 26228.47 26504.00 676.85 o -6 6 1 3728.68 3616.02 122.83 o -4 6 1 38727.00 38395.62 348.73 o -2 6 1 2653.83 2508.09 112.25 o 0 6 1 25712.41 24040.28 252.79 o 2 6 1 98.31 113.70 66.19 o 4 6 1 29244.94 29543.36 325.36 o 6 6 1 4642.30 4575.23 153.19 o 8 6 1 7571.75 7937.03 445.98 o 10 6 1 2025.14 2200.71 109.19 o 12 6 1 953.37 1206.01 89.37 o -13 7 1 2521.62 2424.81 128.67 o -11 7 1 3589.13 3312.38 222.06 o -9 7 1 5.35 14.41 63.62 o -7 7 1 194.59 221.72 64.18 o -5 7 1 5981.43 6116.26 521.47 o -3 7 1 5563.90 5880.46 142.19 o -1 7 1 40268.10 38068.57 1351.67 o 1 7 1 31993.45 30157.40 388.77 o 3 7 1 63250.99 61861.83 485.60 o 5 7 1 33701.75 32922.13 905.57 o 7 7 1 36770.20 36987.28 987.41 o 9 7 1 8402.23 8470.09 237.15 o 11 7 1 5633.67 5624.09 271.19 o 13 7 1 1510.00 1521.91 89.53 o -14 8 1 4519.66 4599.76 530.77 o -12 8 1 42.95 4.70 194.35 o -10 8 1 15204.69 14790.45 314.81 o -8 8 1 7685.95 7288.25 223.73 o -6 8 1 47914.59 48233.02 1915.21 o -4 8 1 8720.91 8286.42 187.44 o -2 8 1 58495.58 56046.66 1650.29 o 0 8 1 14387.31 13610.54 485.16 o 2 8 1 41058.25 40237.18 401.45 o 4 8 1 6852.12 6671.23 262.79 o 6 8 1 2511.08 2342.34 114.74 o 8 8 1 12075.18 11797.80 274.10 o 10 8 1 28.33 122.20 73.42 o 12 8 1 8665.22 8567.62 280.28 o -13 9 1 2050.55 2166.94 122.90 o -11 9 1 52.47 88.93 72.73 o -9 9 1 2540.18 2492.01 195.36 o -7 9 1 102.12 134.39 66.17 o -5 9 1 13326.90 13189.29 324.72 o -3 9 1 5190.70 5270.67 193.18 o -1 9 1 10.77 5.99 51.00 o 1 9 1 4957.72 4557.45 144.97 o 3 9 1 609.66 675.37 65.47 o 5 9 1 9220.73 8809.70 224.81 o 7 9 1 0.06 59.25 71.80 o 9 9 1 744.54 753.82 50.92 o 11 9 1 549.41 412.34 64.28 o -12 10 1 914.96 870.00 54.97 o -10 10 1 12939.53 12174.13 317.34 o -8 10 1 3223.20 3049.46 164.66 o -6 10 1 12148.36 12362.96 269.46 o -4 10 1 8484.34 7944.18 483.72 o -2 10 1 18660.59 18238.79 532.57 o 0 10 1 639.16 686.21 37.83 o 2 10 1 13057.66 12487.64 249.16 o 4 10 1 0.34 4.63 153.95 o 6 10 1 1010.26 1021.17 59.41 o 8 10 1 6346.09 6053.93 222.85 o 10 10 1 2.93 67.98 67.71 o -11 11 1 235.95 179.66 96.12 o -9 11 1 10359.63 10562.41 281.03 o -7 11 1 2784.28 2725.74 144.10 o -5 11 1 2439.64 2467.92 135.26 o -3 11 1 21650.48 21956.32 743.47 o -1 11 1 815.29 894.02 46.02 o 1 11 1 54299.81 52785.84 1156.94 o 3 11 1 14185.34 14237.51 334.74 o 5 11 1 51637.30 51614.79 1260.30 o 7 11 1 8893.59 8768.07 258.99 o 9 11 1 20804.77 20734.69 418.40 o -10 12 1 3423.95 3213.71 270.22 o -8 12 1 14772.83 15100.42 857.40 o -6 12 1 15189.94 15065.00 908.36 o -4 12 1 18522.32 18797.43 469.61 o -2 12 1 13841.94 13444.55 286.28 o 0 12 1 20765.61 19949.54 348.35 o 2 12 1 4373.25 4160.15 171.63 o 4 12 1 3141.20 3199.59 189.36 o 6 12 1 0.88 115.35 81.55 o 8 12 1 158.05 134.39 89.81 o 10 12 1 1804.40 1825.83 83.35 o -9 13 1 4929.20 4724.38 212.12 o -7 13 1 3014.93 2808.29 142.80 o -5 13 1 4495.20 4605.50 289.99 o -3 13 1 1701.29 1844.82 102.11 o -1 13 1 12779.64 12428.77 286.38 o 1 13 1 3701.74 3608.86 166.51 o 3 13 1 2838.25 2740.77 137.91 o 5 13 1 403.66 404.49 52.89 o 7 13 1 5368.27 5060.01 361.44 o 9 13 1 180.43 319.00 88.51 o -8 14 1 371.95 372.14 59.56 o -6 14 1 4361.04 4927.19 454.37 o -4 14 1 4826.01 4405.84 198.05 o -2 14 1 10175.06 10158.29 348.90 o 0 14 1 1075.22 1053.08 67.25 o 2 14 1 3201.90 3500.41 167.16 o 4 14 1 49.12 -10.25 75.99 o 6 14 1 110.30 153.33 80.99 o 8 14 1 2940.99 3485.11 163.58 o -7 15 1 4925.92 5454.40 331.38 o -5 15 1 4317.23 4496.80 210.45 o -3 15 1 535.24 445.58 58.29 o -1 15 1 14210.92 14338.80 418.58 o 1 15 1 1877.48 1982.55 268.35 o 3 15 1 23354.64 23832.20 1037.34 o 5 15 1 2697.86 2688.28 140.53 o -6 16 1 2880.62 3044.09 150.14 o -4 16 1 11032.79 11192.03 457.36 o -2 16 1 2039.66 2219.46 157.79 o 0 16 1 8637.33 8511.36 295.12 o 2 16 1 91.18 -25.06 95.72 o 4 16 1 3524.82 3555.39 180.41 o -3 17 1 4230.15 3991.65 193.43 o -1 17 1 5.00 -17.58 90.22 o 1 17 1 1817.62 1873.31 97.71 o -16 0 2 10693.96 10427.92 619.87 o -14 0 2 722.60 673.10 65.08 o -12 0 2 40135.56 39852.88 1570.79 o -10 0 2 152.02 206.37 62.22 o -8 0 2 138865.55 142826.03 6047.79 o -6 0 2 14271.13 15079.30 198.43 o -4 0 2 80037.23 84529.73 675.05 o -2 0 2 4417.50 4716.06 85.93 o 0 0 2 44562.54 45767.65 482.44 o 2 0 2 24469.31 22223.18 223.54 o 4 0 2 4861.83 4753.62 124.55 o 6 0 2 56566.54 54197.19 1198.94 o 8 0 2 860.52 976.40 63.61 o 10 0 2 43335.66 42312.57 1599.00 o 12 0 2 1302.21 1351.16 124.50 o -15 1 2 10.64 -1.11 59.51 o -13 1 2 63.51 95.91 52.36 o -11 1 2 378.35 342.64 33.36 o -9 1 2 5571.65 5562.16 113.36 o -7 1 2 12918.85 12715.37 311.99 o -5 1 2 7426.33 7152.75 90.59 o -3 1 2 76310.80 83035.13 1526.74 o -1 1 2 115460.70 119458.05 1236.70 o 1 1 2 66566.76 62764.91 505.98 o 3 1 2 21051.93 20369.48 161.82 o 5 1 2 27869.04 26185.64 215.29 o 7 1 2 9479.15 9764.34 233.96 o 9 1 2 2459.33 2682.97 143.97 o 11 1 2 450.12 423.01 35.87 o 13 1 2 138.29 287.51 46.91 o -16 2 2 50.56 88.35 68.52 o -14 2 2 6824.06 6450.11 255.30 o -12 2 2 4131.41 3995.51 115.46 o -10 2 2 5768.69 5782.82 197.73 o -8 2 2 19792.34 20440.77 270.89 o -6 2 2 19787.99 21764.77 303.98 o -4 2 2 11436.25 11773.06 137.80 o -2 2 2 21668.48 22318.46 565.24 o 0 2 2 16007.88 16040.44 324.53 o 2 2 2 3612.90 3152.99 74.94 o 4 2 2 20418.25 19608.65 221.23 o 6 2 2 7268.68 7104.04 148.53 o 8 2 2 3592.83 3712.70 105.82 o 10 2 2 6589.80 6355.56 151.14 o 12 2 2 3879.68 3913.00 136.93 o -15 3 2 3791.48 3577.74 194.13 o -13 3 2 130.92 72.63 78.40 o -11 3 2 8932.67 8568.46 651.07 o -9 3 2 9646.96 9828.91 655.56 o -7 3 2 172.00 238.97 23.98 o -5 3 2 63136.89 66911.23 2743.51 o -3 3 2 1080.08 1191.85 57.44 o -1 3 2 112862.04 104636.35 6386.88 o 1 3 2 2525.24 3044.34 86.28 o 3 3 2 84209.91 81976.02 4100.97 o 5 3 2 3838.72 4022.13 169.53 o 7 3 2 30187.37 29072.92 1435.40 o 9 3 2 1741.14 1796.51 94.66 o 11 3 2 1024.71 1045.14 64.63 o 13 3 2 2651.06 2927.03 146.97 o -14 4 2 16923.50 17128.75 916.62 o -12 4 2 2505.20 2342.15 118.94 o -10 4 2 42117.05 42713.75 1601.62 o -8 4 2 14067.93 15170.17 893.94 o -6 4 2 78867.84 84645.80 4862.57 o -4 4 2 1740.48 1980.99 81.49 o -2 4 2 7094.99 6202.42 119.94 o 0 4 2 5.76 83.14 33.54 o 2 4 2 1962.86 2258.56 88.87 o 4 4 2 30250.38 28908.91 324.54 o 6 4 2 3609.28 3945.66 166.04 o 8 4 2 29503.81 28696.27 1306.84 o 10 4 2 4855.42 4616.28 196.80 o 12 4 2 16050.54 16289.29 436.07 o -15 5 2 3144.32 3382.06 179.64 o -13 5 2 37.34 12.00 78.82 o -11 5 2 10258.25 10204.54 830.30 o -9 5 2 9380.41 9349.37 385.48 o -7 5 2 43953.59 44879.24 1964.18 o -5 5 2 6246.70 5903.87 201.71 o -3 5 2 78760.38 81383.06 3372.39 o -1 5 2 21546.10 20002.52 972.31 o 1 5 2 72033.60 71670.74 1269.77 o 3 5 2 3104.12 3126.68 150.90 o 5 5 2 49133.99 49730.66 1581.69 o 7 5 2 4405.58 4449.03 347.41 o 9 5 2 10266.21 10780.71 736.83 o 11 5 2 104.89 271.10 87.34 o -14 6 2 1813.10 1896.72 107.29 o -12 6 2 2776.27 2862.30 203.28 o -10 6 2 257.57 260.64 95.67 o -8 6 2 735.53 865.59 45.39 o -6 6 2 3220.36 3156.79 177.53 o -4 6 2 74.43 85.66 40.77 o -2 6 2 7780.74 7471.17 368.67 o 0 6 2 2624.88 2542.02 101.20 o 2 6 2 45.43 -55.00 55.00 o 4 6 2 1301.51 1226.33 69.00 o 6 6 2 1139.27 1286.15 137.12 o 8 6 2 949.66 991.18 47.54 o 10 6 2 395.22 461.75 41.14 o 12 6 2 175.57 138.70 94.59 o -13 7 2 6167.05 6276.12 304.12 o -11 7 2 1140.13 1126.30 66.65 o -9 7 2 7835.68 7484.08 379.20 o -7 7 2 10392.81 10962.67 419.65 o -5 7 2 6454.87 6715.19 167.73 o -3 7 2 68558.16 67051.60 1588.59 o -1 7 2 1632.24 1573.58 85.81 o 1 7 2 67266.96 64038.78 496.33 o 3 7 2 4975.43 4858.10 148.74 o 5 7 2 27770.19 27436.51 373.46 o 7 7 2 8824.18 8881.29 283.02 o 9 7 2 2584.43 2637.26 125.19 o 11 7 2 3664.68 4005.39 189.60 o -14 8 2 5985.62 5441.49 560.82 o -12 8 2 3507.21 3091.21 152.65 o -10 8 2 3553.58 3372.12 168.74 o -8 8 2 2799.19 2843.33 150.11 o -6 8 2 9151.99 9425.91 403.27 o -4 8 2 1932.52 1833.87 100.86 o -2 8 2 3631.90 3505.35 127.42 o 0 8 2 56.51 130.18 57.07 o 2 8 2 2981.58 2982.71 122.81 o 4 8 2 10367.61 10905.28 233.32 o 6 8 2 1345.39 1464.90 80.51 o 8 8 2 2721.80 2796.57 152.19 o 10 8 2 1792.42 1597.45 84.58 o -13 9 2 9865.07 10154.52 455.00 o -11 9 2 3461.39 3622.19 171.71 o -9 9 2 21708.71 21182.21 370.33 o -7 9 2 2346.05 2516.93 184.55 o -5 9 2 16925.34 17237.89 624.23 o -3 9 2 2520.34 2450.54 113.61 o -1 9 2 52594.22 51246.54 1015.54 o 1 9 2 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