data_2240399 _cell_angle_alpha 99.296 _cell_angle_beta 94.469 _cell_angle_gamma 99.283 _cell_length_a 10.4588 _cell_length_b 10.8553 _cell_length_c 12.6287 _exptl_crystal_F_000 1186.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file br2242Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KCRMO6 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.21 _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' 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 0 0 18925.75 20854.03 462.69 o 2 0 0 4832.81 5482.22 93.43 o 3 0 0 83442.45 88250.98 989.57 o 4 0 0 5996.46 5024.28 58.64 o 5 0 0 2806.85 3183.97 39.11 o 6 0 0 1614.85 2862.30 128.13 o 7 0 0 58403.69 65711.72 729.27 o 8 0 0 6231.48 6639.37 83.35 o 9 0 0 3087.84 3476.28 53.53 o 10 0 0 1989.76 2260.88 46.79 o 11 0 0 8341.02 8959.02 170.22 o 12 0 0 1462.96 1793.16 51.11 o 13 0 0 2100.77 2444.52 64.68 o -13 1 0 16.21 24.22 9.41 o -12 1 0 354.47 386.99 18.90 o -11 1 0 18622.46 18306.70 279.26 o -10 1 0 1310.78 1293.66 29.20 o -9 1 0 146.03 180.01 8.89 o -8 1 0 10008.79 9891.39 119.10 o -7 1 0 14214.86 13772.05 159.84 o -6 1 0 2509.57 2468.79 32.55 o -5 1 0 2186.26 2464.86 31.34 o -4 1 0 2406.72 2006.29 25.40 o -3 1 0 11355.93 11591.74 123.65 o -2 1 0 793.80 759.02 10.05 o -1 1 0 534.59 591.02 8.07 o 0 1 0 110.13 205.03 9.90 o 1 1 0 746.40 704.28 10.50 o 2 1 0 2618.39 2626.87 30.05 o 3 1 0 3796.38 3283.38 40.93 o 4 1 0 3188.46 3101.15 40.08 o 5 1 0 381.09 442.86 10.35 o 6 1 0 6798.24 6402.51 85.10 o 7 1 0 13596.22 13421.38 169.97 o 8 1 0 2114.52 2096.44 39.63 o 9 1 0 69.14 77.33 7.45 o 10 1 0 10175.09 9949.00 160.69 o 11 1 0 13517.58 13259.52 240.47 o 12 1 0 402.17 450.29 23.07 o -13 2 0 2081.90 1996.86 46.51 o -12 2 0 44.94 66.72 8.32 o -11 2 0 453.89 442.12 30.08 o -10 2 0 2733.84 2718.06 49.03 o -9 2 0 778.59 795.09 18.85 o -8 2 0 7651.11 7528.84 92.88 o -7 2 0 5.79 19.33 4.05 o -6 2 0 45.12 38.28 3.29 o -5 2 0 281.92 366.09 8.14 o -4 2 0 15774.14 15087.42 160.99 o -3 2 0 27.39 62.00 3.04 o -2 2 0 551.20 691.65 9.34 o -1 2 0 20235.51 20498.42 873.55 o 0 2 0 13122.87 13345.79 341.65 o 1 2 0 3292.48 3146.79 53.71 o 2 2 0 3798.33 3751.59 45.37 o 3 2 0 10848.53 10582.51 131.76 o 4 2 0 3341.93 2874.14 35.45 o 5 2 0 1109.33 1021.70 17.93 o 6 2 0 117.65 141.48 6.93 o 7 2 0 1885.18 1779.13 31.11 o 8 2 0 1023.56 1066.14 25.20 o 9 2 0 5650.40 5610.47 96.86 o 10 2 0 81.82 108.58 10.47 o 11 2 0 774.24 772.66 29.54 o 12 2 0 1158.70 1126.56 38.93 o -13 3 0 2432.28 2623.71 65.81 o -12 3 0 578.03 750.17 47.02 o -11 3 0 243.49 300.74 14.23 o -10 3 0 9658.33 10026.16 145.38 o -9 3 0 19.88 32.76 4.84 o -8 3 0 2573.06 2511.64 36.99 o -7 3 0 15957.68 16728.14 181.97 o -6 3 0 7810.19 9500.08 184.96 o -5 3 0 1157.41 1648.53 59.63 o -4 3 0 4804.94 5159.08 58.10 o -3 3 0 37730.96 39022.01 838.24 o -2 3 0 3396.75 3482.79 61.23 o -1 3 0 3771.22 4637.16 133.15 o 0 3 0 8753.37 9190.66 133.57 o 1 3 0 4768.21 5092.59 71.45 o 2 3 0 27737.50 30985.44 660.14 o 3 3 0 758.38 1085.87 36.26 o 4 3 0 7015.15 7045.17 79.22 o 5 3 0 16728.73 17557.17 199.86 o 6 3 0 8068.49 9364.80 148.43 o 7 3 0 127.29 405.22 28.82 o 8 3 0 33.64 50.33 6.31 o 9 3 0 4390.70 5195.22 174.01 o 10 3 0 536.32 558.00 21.16 o 11 3 0 1750.86 1880.85 62.87 o 12 3 0 1633.84 1736.66 62.06 o -13 4 0 3634.34 3413.85 79.07 o -12 4 0 828.77 866.85 37.62 o -11 4 0 5425.33 5316.67 89.46 o -10 4 0 882.13 873.69 20.88 o -9 4 0 9684.01 9584.53 126.03 o -8 4 0 2328.63 2293.87 36.81 o -7 4 0 1277.00 1328.82 23.25 o -6 4 0 35355.58 34877.12 531.90 o -5 4 0 158.04 149.76 5.21 o -4 4 0 3334.74 3093.93 38.66 o -3 4 0 11502.26 10899.71 111.14 o -2 4 0 534.56 276.35 8.23 o -1 4 0 4813.38 4689.91 68.46 o 0 4 0 3591.82 3875.91 54.28 o 1 4 0 7405.40 6774.83 105.47 o 2 4 0 6949.62 7020.91 99.19 o 3 4 0 6212.52 6135.92 69.11 o 4 4 0 7273.20 6922.52 84.25 o 5 4 0 26013.28 25614.55 287.99 o 6 4 0 2326.19 2279.68 36.61 o 7 4 0 311.40 350.55 19.11 o 8 4 0 10786.78 10420.77 219.35 o 9 4 0 348.69 343.60 19.94 o 10 4 0 3477.69 3300.40 76.54 o 11 4 0 4988.90 4754.86 124.10 o -13 5 0 688.71 642.53 44.81 o -12 5 0 2107.17 2137.36 54.26 o -11 5 0 3056.43 2941.64 67.30 o -10 5 0 136.86 168.67 19.72 o -9 5 0 682.15 705.94 17.19 o -8 5 0 12187.09 11893.44 151.63 o -7 5 0 4313.72 4157.76 58.01 o -6 5 0 2048.45 2059.08 29.26 o -5 5 0 2820.39 2765.24 33.93 o -4 5 0 187.98 225.87 5.19 o -3 5 0 864.86 843.79 19.10 o -2 5 0 29.30 30.40 4.48 o -1 5 0 697.50 639.48 11.91 o 0 5 0 4985.06 5087.77 97.28 o 1 5 0 1759.10 1756.40 28.96 o 2 5 0 31.09 48.84 5.79 o 3 5 0 4305.61 4117.09 63.06 o 4 5 0 508.96 488.78 12.52 o 5 5 0 117.23 108.10 5.60 o 6 5 0 841.42 777.93 20.21 o 7 5 0 3327.42 3167.49 64.54 o 8 5 0 1505.10 1384.17 39.65 o 9 5 0 1937.65 1811.57 49.52 o 10 5 0 7191.54 6745.20 179.83 o 11 5 0 216.53 176.57 19.94 o -12 6 0 2571.42 2814.50 82.93 o -11 6 0 11.29 30.69 7.03 o -10 6 0 329.30 300.65 13.69 o -9 6 0 7021.19 7331.39 122.55 o -8 6 0 9224.55 9840.03 157.54 o -7 6 0 324.35 330.74 10.06 o -6 6 0 190.02 170.83 5.71 o -5 6 0 14088.71 15285.52 173.87 o -4 6 0 17506.46 18079.79 272.74 o -3 6 0 285.83 304.25 10.87 o -2 6 0 8271.23 8472.31 153.41 o -1 6 0 20905.88 21917.79 289.86 o 0 6 0 4423.48 4946.14 70.17 o 1 6 0 76.39 100.87 9.53 o 2 6 0 10679.05 11983.84 233.94 o 3 6 0 23660.11 25252.89 363.70 o 4 6 0 38.23 73.15 12.00 o 5 6 0 156.28 175.64 10.28 o 6 6 0 8219.39 8797.13 143.43 o 7 6 0 5371.96 5631.44 99.32 o 8 6 0 2.56 42.00 15.27 o 9 6 0 95.68 129.15 16.51 o 10 6 0 3960.12 4041.27 122.81 o -12 7 0 1657.90 1674.27 50.62 o -11 7 0 14089.35 13681.60 218.04 o -10 7 0 133.16 142.24 8.82 o -9 7 0 557.68 585.86 17.73 o -8 7 0 11361.44 10852.16 154.50 o -7 7 0 27627.35 26984.41 407.31 o -6 7 0 1312.75 1255.03 38.02 o -5 7 0 20.37 38.08 5.16 o -4 7 0 26815.23 26520.45 396.40 o -3 7 0 384.85 374.50 17.82 o -2 7 0 27052.88 27621.12 474.33 o -1 7 0 2989.19 2972.85 43.87 o 0 7 0 30851.85 31500.27 463.53 o 1 7 0 17239.49 16790.35 252.11 o 2 7 0 13396.38 13330.76 203.96 o 3 7 0 1410.64 1431.99 37.74 o 4 7 0 1600.20 1486.16 53.53 o 5 7 0 20962.70 20828.87 366.86 o 6 7 0 6805.92 6615.28 132.32 o 7 7 0 5165.62 5154.44 275.23 o 8 7 0 6388.55 6062.32 147.61 o 9 7 0 12937.19 12108.28 269.21 o 10 7 0 98.15 128.05 17.29 o -12 8 0 79.73 88.98 20.17 o -11 8 0 8136.64 8187.71 184.27 o -10 8 0 2638.06 2568.27 60.45 o -9 8 0 3186.92 3056.76 63.22 o -8 8 0 324.29 312.30 15.10 o -7 8 0 158.91 176.68 18.90 o -6 8 0 9441.05 9098.35 156.35 o -5 8 0 6101.98 5881.80 99.79 o -4 8 0 374.83 347.26 16.84 o -3 8 0 9668.26 9309.73 171.69 o -2 8 0 23.96 48.54 9.68 o -1 8 0 221.79 231.52 23.34 o 0 8 0 6708.94 6687.65 122.44 o 1 8 0 464.48 516.53 17.94 o 2 8 0 3611.80 3631.69 102.36 o 3 8 0 9610.33 9528.07 176.08 o 4 8 0 2377.60 2272.84 55.37 o 5 8 0 2335.90 2268.59 57.08 o 6 8 0 2592.97 2532.30 63.55 o 7 8 0 5835.03 5361.60 207.21 o 8 8 0 1731.59 1609.72 57.61 o 9 8 0 2210.66 2061.04 95.81 o -11 9 0 9639.74 9878.73 170.57 o -10 9 0 62.04 85.23 10.27 o -9 9 0 716.28 683.20 48.34 o -8 9 0 14808.46 14814.18 236.72 o -7 9 0 3828.55 3844.41 88.18 o -6 9 0 839.57 964.54 50.89 o -5 9 0 2293.42 2306.01 57.47 o -4 9 0 13090.96 13433.96 244.43 o -3 9 0 93.87 149.62 12.99 o -2 9 0 5530.91 5537.96 199.42 o -1 9 0 8775.57 8336.09 280.75 o 0 9 0 1332.93 1428.70 74.11 o 1 9 0 16690.76 17109.95 536.25 o 2 9 0 3328.99 3500.81 88.41 o 3 9 0 2451.01 2500.02 69.63 o 4 9 0 2211.71 2365.44 68.06 o 5 9 0 12265.36 12513.79 231.77 o 6 9 0 198.03 201.68 18.80 o 7 9 0 7.45 11.07 9.68 o 8 9 0 7487.51 8039.27 191.16 o -10 10 0 383.89 343.08 44.75 o -9 10 0 4091.12 3851.64 94.28 o -8 10 0 525.05 502.41 26.48 o -7 10 0 3350.27 3140.14 77.50 o -6 10 0 5451.77 5025.47 108.55 o -5 10 0 8169.19 7836.65 154.57 o -4 10 0 7794.93 7651.76 185.77 o -3 10 0 710.97 723.45 34.53 o -2 10 0 17881.05 16785.44 531.73 o -1 10 0 8320.17 7960.93 275.74 o 0 10 0 2603.47 2553.88 115.31 o 1 10 0 9700.70 9557.79 324.38 o 2 10 0 7290.48 7498.64 263.83 o 3 10 0 6758.77 6611.36 239.56 o 4 10 0 643.02 635.62 50.12 o 5 10 0 2494.25 2444.27 73.90 o 6 10 0 2248.26 2111.72 83.27 o 7 10 0 1264.87 1262.95 72.37 o -9 11 0 1857.14 1735.46 56.27 o -8 11 0 68.21 64.84 11.83 o -7 11 0 953.22 884.14 39.74 o -6 11 0 5470.41 5111.94 139.01 o -5 11 0 144.25 168.50 19.12 o -4 11 0 641.25 598.16 33.25 o -3 11 0 433.34 413.01 27.06 o -2 11 0 270.82 308.59 35.30 o -1 11 0 1356.75 1280.19 76.38 o 0 11 0 330.26 322.27 36.44 o 1 11 0 4442.87 4295.90 173.80 o 2 11 0 2079.28 1910.67 100.38 o 3 11 0 2712.72 2676.39 124.40 o 4 11 0 33.24 39.84 17.08 o 5 11 0 550.45 485.19 45.56 o -8 12 0 264.90 271.49 26.42 o -7 12 0 2086.85 2011.54 75.14 o -6 12 0 84.34 88.07 17.08 o -5 12 0 1015.84 936.48 45.09 o -4 12 0 251.83 261.86 23.18 o -3 12 0 28.41 39.43 11.76 o -2 12 0 916.53 804.40 61.53 o -1 12 0 184.57 209.50 31.88 o 0 12 0 961.77 828.36 62.67 o 1 12 0 635.69 616.23 53.54 o 2 12 0 1.36 9.11 12.52 o 3 12 0 2608.35 2693.99 130.08 o 4 12 0 285.34 228.87 35.30 o -6 13 0 622.90 582.26 41.57 o -5 13 0 5708.86 5417.78 150.97 o -4 13 0 112.30 147.53 23.91 o -3 13 0 5066.04 4947.62 140.36 o -2 13 0 1049.99 869.41 68.37 o -1 13 0 3653.83 3434.33 158.75 o 0 13 0 3423.78 3343.33 155.29 o 1 13 0 2949.36 2884.14 140.38 o -2 -13 1 243.85 244.80 37.57 o -1 -13 1 407.83 412.24 46.69 o 0 -13 1 18492.84 17999.09 586.66 o 1 -13 1 8004.69 7420.79 277.48 o 2 -13 1 121.42 102.47 26.19 o 3 -13 1 5864.83 5719.92 156.46 o 4 -13 1 19177.00 17791.92 406.36 o 5 -13 1 702.45 650.78 39.72 o 6 -13 1 6.55 7.42 9.85 o -4 -12 1 1088.82 1122.38 75.21 o -3 -12 1 829.50 863.54 63.80 o -2 -12 1 402.53 445.27 44.41 o -1 -12 1 15.58 12.52 13.66 o 0 -12 1 36.52 130.92 26.18 o 1 -12 1 3999.91 3947.12 166.84 o 2 -12 1 212.95 192.43 30.74 o 3 -12 1 1797.70 1940.15 69.93 o 4 -12 1 1592.93 1487.10 59.40 o 5 -12 1 23.22 38.08 11.49 o 6 -12 1 1168.52 1133.83 51.75 o 7 -12 1 2617.25 2439.38 120.38 o 8 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