data_2239548 _cell_angle_alpha 90.000 _cell_angle_beta 102.907 _cell_angle_gamma 90.000 _cell_length_a 7.4869 _cell_length_b 19.5052 _cell_length_c 16.8538 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8310 _[local]_cod_data_source_file pj2010Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 116MMD14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4185.87 4200.49 217.23 o 2 0 0 2333.33 1998.56 29.85 o 3 0 0 1699.64 1514.95 58.26 o 4 0 0 5389.15 5379.68 83.25 o 5 0 0 2774.23 2573.51 174.00 o 6 0 0 658.72 745.87 70.43 o 7 0 0 1894.14 1698.08 112.18 o 8 0 0 400.02 448.11 65.68 o 1 1 0 7983.85 9635.91 199.69 o 2 1 0 3.88 7.24 2.35 o 3 1 0 2676.68 3117.39 44.29 o 4 1 0 16.19 22.97 5.29 o 5 1 0 3030.59 2999.21 50.14 o 6 1 0 2106.47 2033.45 58.61 o 7 1 0 790.82 737.63 54.49 o 8 1 0 365.03 313.72 41.19 o 0 2 0 14357.19 13785.84 82.70 o 2 2 0 1358.01 1408.63 21.40 o 3 2 0 1462.15 1423.80 24.18 o 4 2 0 687.67 693.77 21.06 o 5 2 0 108.09 134.39 12.41 o 6 2 0 464.79 417.33 28.60 o 7 2 0 74.40 45.60 22.16 o 8 2 0 9.67 -1.37 16.99 o 1 3 0 1274.98 1516.54 65.31 o 2 3 0 5.58 9.34 2.85 o 3 3 0 17094.47 18028.02 158.00 o 4 3 0 1622.18 1563.86 37.61 o 5 3 0 3918.19 3848.84 55.29 o 6 3 0 720.70 679.07 35.39 o 7 3 0 748.77 698.18 52.34 o 8 3 0 739.07 815.43 60.98 o 0 4 0 32369.61 36518.80 658.91 o 1 4 0 6734.36 6056.13 52.60 o 2 4 0 32532.21 32100.87 339.73 o 3 4 0 4001.31 3862.19 124.30 o 4 4 0 4148.15 4408.21 76.32 o 5 4 0 1726.52 1661.28 35.95 o 6 4 0 1659.44 1605.14 53.62 o 7 4 0 789.47 768.95 54.28 o 8 4 0 575.09 620.07 54.70 o 1 5 0 6808.57 7033.02 114.85 o 2 5 0 279.01 270.93 11.64 o 3 5 0 7614.87 7996.75 77.47 o 4 5 0 857.76 851.93 24.25 o 5 5 0 1517.06 1525.69 48.54 o 6 5 0 407.82 380.15 28.18 o 7 5 0 21.71 38.58 17.68 o 8 5 0 156.66 190.94 66.77 o 0 6 0 945.98 867.84 50.65 o 1 6 0 3979.12 3563.10 42.39 o 2 6 0 2845.75 2809.53 38.27 o 3 6 0 2354.02 2356.10 37.90 o 4 6 0 496.14 443.92 22.46 o 5 6 0 132.68 89.84 13.95 o 6 6 0 409.02 358.98 28.20 o 7 6 0 115.47 102.32 20.02 o 8 6 0 26.20 38.18 20.78 o 1 7 0 5695.90 5340.67 97.46 o 2 7 0 936.31 1003.03 26.01 o 3 7 0 35907.29 37448.69 522.80 o 4 7 0 2322.94 2353.83 44.55 o 5 7 0 4453.62 4407.25 74.69 o 6 7 0 1394.19 1385.02 52.45 o 7 7 0 716.91 777.58 47.49 o 8 7 0 832.87 1043.42 103.67 o 0 8 0 5791.32 5608.58 140.37 o 1 8 0 279.30 270.05 13.07 o 2 8 0 12873.50 12862.47 237.56 o 3 8 0 4718.25 4523.22 57.54 o 4 8 0 6137.97 6290.55 107.75 o 5 8 0 866.38 869.61 34.76 o 6 8 0 230.86 204.47 23.04 o 7 8 0 190.48 203.46 25.20 o 8 8 0 449.57 397.66 71.22 o 1 9 0 11.67 20.90 5.02 o 2 9 0 143.51 140.18 10.99 o 3 9 0 581.09 501.01 20.96 o 4 9 0 374.98 350.63 18.45 o 5 9 0 1.31 -2.66 6.86 o 6 9 0 192.89 183.72 23.52 o 7 9 0 18.20 4.82 14.44 o 8 9 0 66.75 38.58 35.41 o 0 10 0 18388.57 18344.19 162.84 o 1 10 0 985.77 1010.99 31.70 o 2 10 0 288.39 323.74 23.94 o 3 10 0 17.99 16.02 5.59 o 4 10 0 257.45 266.93 16.89 o 5 10 0 944.31 949.55 42.63 o 6 10 0 1579.74 1723.92 54.57 o 7 10 0 857.88 788.50 60.43 o 1 11 0 15207.50 15229.01 212.66 o 2 11 0 4.52 9.96 4.90 o 3 11 0 1310.57 1175.08 33.53 o 4 11 0 268.58 248.35 16.74 o 5 11 0 3519.31 3448.83 80.84 o 6 11 0 3026.00 3003.97 88.69 o 7 11 0 940.11 890.68 65.57 o 0 12 0 19163.09 19906.39 324.96 o 1 12 0 2328.07 2435.30 47.01 o 2 12 0 2813.86 2968.44 52.90 o 3 12 0 394.98 424.30 21.39 o 4 12 0 811.80 870.02 33.44 o 5 12 0 382.15 367.92 39.80 o 6 12 0 735.51 753.09 93.80 o 7 12 0 508.21 487.17 51.39 o 1 13 0 139.68 128.00 13.15 o 2 13 0 24.10 19.87 7.14 o 3 13 0 188.50 198.19 16.02 o 4 13 0 44.95 34.15 12.00 o 5 13 0 72.12 73.68 26.91 o 6 13 0 5.92 1.97 13.31 o 7 13 0 23.71 13.01 19.78 o 0 14 0 7735.27 7918.84 140.86 o 1 14 0 24.64 54.12 19.45 o 2 14 0 6862.45 7255.56 89.14 o 3 14 0 670.07 704.49 29.36 o 4 14 0 903.07 903.47 76.76 o 5 14 0 644.77 568.27 50.48 o 6 14 0 549.86 576.57 43.69 o 7 14 0 274.56 321.50 42.41 o 1 15 0 8482.03 8537.03 111.00 o 2 15 0 0.39 0.47 5.68 o 3 15 0 1675.41 1590.92 74.08 o 4 15 0 1048.15 939.73 60.20 o 5 15 0 1934.37 1950.95 97.93 o 6 15 0 1433.74 1394.13 66.51 o 0 16 0 373.03 409.65 33.70 o 1 16 0 1253.31 1280.79 40.29 o 2 16 0 418.02 420.45 23.98 o 3 16 0 30.70 25.84 20.16 o 4 16 0 298.26 238.91 35.55 o 5 16 0 1027.51 1027.12 69.14 o 6 16 0 598.67 638.56 46.75 o 1 17 0 183.97 176.45 18.76 o 2 17 0 642.77 648.80 37.78 o 3 17 0 1251.35 1319.61 54.29 o 4 17 0 35.66 35.58 20.69 o 5 17 0 155.99 140.28 32.51 o 6 17 0 2.13 7.07 12.27 o 0 18 0 20.53 4.31 18.30 o 1 18 0 131.57 103.04 18.40 o 2 18 0 4061.26 4151.27 96.08 o 3 18 0 969.97 972.53 48.74 o 4 18 0 2703.13 2636.52 132.85 o 5 18 0 269.18 232.94 39.04 o 1 19 0 884.72 915.75 45.65 o 2 19 0 38.70 47.99 14.91 o 3 19 0 4487.02 4536.31 106.13 o 4 19 0 756.22 644.80 57.28 o 5 19 0 599.89 526.23 55.93 o 0 20 0 10.73 11.87 18.80 o 1 20 0 53.49 48.24 15.31 o 2 20 0 634.18 656.08 41.90 o 3 20 0 482.42 509.57 51.32 o 4 20 0 146.86 142.89 32.91 o 1 21 0 1642.34 1692.08 133.15 o 2 21 0 85.78 85.71 20.25 o 3 21 0 337.22 332.32 42.18 o 0 22 0 3708.97 3584.31 180.04 o 1 22 0 150.35 187.13 33.17 o 2 22 0 1770.75 1796.44 79.41 o 3 22 0 250.67 227.33 38.19 o 1 23 0 826.87 871.79 66.24 o -8 1 1 2.04 0.50 14.50 o -7 1 1 1495.04 1461.74 77.36 o -6 1 1 704.78 731.51 28.82 o -5 1 1 804.34 770.75 22.68 o -4 1 1 1133.40 1021.75 26.50 o -3 1 1 4.93 2.49 2.43 o -2 1 1 21585.02 24629.51 301.57 o -1 1 1 91.34 102.87 3.91 o 1 1 1 975.58 1120.52 33.65 o 2 1 1 326.33 351.75 10.05 o 3 1 1 0.39 2.14 2.51 o 4 1 1 7190.95 7358.89 66.30 o 5 1 1 1629.78 1394.95 33.20 o 6 1 1 262.07 190.55 29.99 o 7 1 1 773.39 803.12 57.55 o 8 1 1 445.85 428.20 48.47 o -8 2 1 728.32 692.87 56.07 o -7 2 1 2247.50 2302.08 89.50 o -6 2 1 1886.71 1909.49 56.52 o -5 2 1 1098.28 1156.89 33.33 o -4 2 1 1346.17 1201.05 26.45 o -3 2 1 7830.69 7163.66 129.81 o -2 2 1 4792.61 5108.48 57.28 o -1 2 1 21880.61 9737.22 6857.96 o 0 2 1 459.51 375.45 40.02 o 1 2 1 91918.25 87469.55 3350.67 o 2 2 1 1062.92 1020.92 27.31 o 3 2 1 6541.82 5902.92 111.05 o 4 2 1 2305.43 2202.87 35.58 o 5 2 1 8668.87 8810.46 150.35 o 6 2 1 1904.74 1798.95 55.05 o 7 2 1 1545.65 1617.39 78.87 o 8 2 1 949.32 985.89 67.77 o -8 3 1 147.24 121.15 32.74 o -7 3 1 2201.37 2191.59 87.50 o -6 3 1 1789.30 1989.80 63.58 o -5 3 1 368.99 362.67 18.45 o -4 3 1 117.47 101.28 10.19 o -3 3 1 138.68 119.50 8.60 o -2 3 1 3447.80 3504.76 65.51 o -1 3 1 380.97 336.74 23.04 o 0 3 1 6118.27 6224.46 144.52 o 1 3 1 1581.22 1482.31 49.03 o 2 3 1 208.03 150.28 9.60 o 3 3 1 515.73 529.87 14.31 o 4 3 1 6606.48 6536.41 58.90 o 5 3 1 3222.04 3217.53 67.50 o 6 3 1 2750.20 2915.39 84.96 o 7 3 1 453.07 440.17 43.99 o 8 3 1 127.37 87.43 42.54 o -8 4 1 13.74 35.78 18.14 o -7 4 1 32.11 28.65 12.86 o -6 4 1 29.54 14.78 10.67 o -5 4 1 530.57 490.28 19.64 o -4 4 1 2043.94 2157.89 39.20 o -3 4 1 4691.71 4786.09 51.49 o -2 4 1 1369.61 1328.05 23.51 o -1 4 1 3.87 8.01 3.51 o 0 4 1 7.11 9.61 2.70 o 1 4 1 283.09 315.67 13.11 o 2 4 1 1229.64 1196.89 45.46 o 3 4 1 5594.99 5405.45 63.15 o 4 4 1 535.69 514.59 25.83 o 5 4 1 44.98 45.60 11.76 o 6 4 1 113.25 106.60 17.91 o 7 4 1 210.96 203.83 33.22 o 8 4 1 335.82 418.43 48.67 o -8 5 1 237.85 189.24 33.58 o -7 5 1 660.74 712.01 40.13 o -6 5 1 1687.45 1791.54 56.79 o -5 5 1 2993.48 2997.30 47.47 o -4 5 1 11059.31 10812.37 152.98 o -3 5 1 2487.88 2594.20 39.10 o -2 5 1 14152.73 14498.71 191.13 o -1 5 1 2344.64 2139.19 27.32 o 1 5 1 3027.91 2518.79 38.47 o 2 5 1 36355.89 37752.14 726.72 o 3 5 1 2444.11 2442.14 41.44 o 4 5 1 8981.66 8635.36 126.62 o 5 5 1 1190.87 1160.24 42.86 o 6 5 1 897.35 867.95 40.79 o 7 5 1 635.18 627.53 50.15 o 8 5 1 703.02 746.15 59.87 o -8 6 1 722.07 720.58 56.24 o -7 6 1 572.69 506.18 34.85 o -6 6 1 117.48 89.01 17.30 o -5 6 1 2568.08 2636.23 105.46 o -4 6 1 7536.45 7567.71 135.34 o -3 6 1 15073.07 15023.40 253.89 o -2 6 1 2434.13 2284.66 41.30 o -1 6 1 1054.61 958.50 20.10 o 0 6 1 129.26 183.88 21.87 o 1 6 1 16351.40 16538.57 308.12 o 2 6 1 2277.94 2316.50 52.67 o 3 6 1 27696.85 28527.88 362.98 o 4 6 1 1045.07 973.92 32.47 o 5 6 1 1510.58 1504.09 49.76 o 6 6 1 435.93 464.50 31.43 o 7 6 1 554.23 572.23 67.17 o 8 6 1 561.03 644.53 56.72 o -8 7 1 141.72 113.36 43.92 o -7 7 1 12.10 2.46 10.00 o -6 7 1 53.10 57.57 12.34 o -5 7 1 418.01 389.60 25.19 o -4 7 1 5155.38 5375.06 89.56 o -3 7 1 100.10 101.40 10.74 o -2 7 1 496.99 437.27 16.12 o -1 7 1 2.04 12.94 3.87 o 0 7 1 4411.96 4764.56 48.91 o 1 7 1 7.34 32.66 6.11 o 2 7 1 17201.45 17779.09 223.91 o 3 7 1 1381.37 1329.07 32.38 o 4 7 1 949.00 965.80 26.33 o 5 7 1 90.28 36.48 11.61 o 6 7 1 222.63 201.42 23.20 o 7 7 1 39.87 48.60 21.15 o 8 7 1 7.01 22.51 19.98 o -8 8 1 416.32 341.48 65.49 o -7 8 1 226.27 244.97 49.66 o -6 8 1 359.27 337.47 24.85 o -5 8 1 1884.61 1923.22 56.44 o -4 8 1 356.85 339.04 18.06 o -3 8 1 3567.31 3815.32 60.74 o -2 8 1 2296.74 2213.09 37.23 o -1 8 1 2398.66 2329.27 36.16 o 0 8 1 418.78 512.22 17.51 o 1 8 1 2574.96 2834.45 75.65 o 2 8 1 760.36 882.93 28.40 o 3 8 1 2755.36 3254.12 71.62 o 4 8 1 11.57 10.95 4.43 o 5 8 1 594.23 514.92 31.47 o 6 8 1 774.56 676.87 38.76 o 7 8 1 433.41 454.64 35.86 o 8 8 1 22.88 -7.12 25.32 o -8 9 1 290.31 326.64 66.87 o -7 9 1 1137.33 1224.08 71.33 o -6 9 1 2342.04 2306.25 60.55 o -5 9 1 1921.98 1810.27 61.23 o -4 9 1 8556.00 8606.05 88.04 o -3 9 1 554.40 572.66 21.75 o -2 9 1 10994.20 10821.64 144.39 o -1 9 1 43.57 57.26 7.18 o 0 9 1 11752.48 11744.72 207.83 o 1 9 1 82.53 86.73 8.94 o 2 9 1 17333.19 17322.50 179.73 o 3 9 1 523.72 542.12 21.14 o 4 9 1 6716.05 6660.78 73.77 o 5 9 1 1214.60 1258.61 50.09 o 6 9 1 1539.85 1564.18 58.86 o 7 9 1 1992.41 2037.13 80.71 o -8 10 1 491.81 452.07 75.58 o -7 10 1 625.34 595.08 60.54 o -6 10 1 235.09 257.57 30.04 o -5 10 1 205.00 234.67 42.26 o -4 10 1 1355.54 1421.26 37.19 o -3 10 1 3527.05 3311.77 53.08 o -2 10 1 2923.53 2777.87 45.73 o -1 10 1 7985.34 7831.97 100.58 o 0 10 1 18.11 14.25 5.25 o 1 10 1 9841.77 9740.79 86.19 o 2 10 1 1038.21 1029.08 29.33 o 3 10 1 1005.55 917.48 29.90 o 4 10 1 350.53 443.80 28.34 o 5 10 1 1711.68 1723.73 51.15 o 6 10 1 567.28 561.99 37.95 o 7 10 1 437.72 447.58 47.18 o -7 11 1 18.79 17.01 28.29 o -6 11 1 0.25 -14.67 15.83 o -5 11 1 152.67 133.46 19.20 o -4 11 1 49.89 38.90 8.07 o -3 11 1 320.12 298.92 18.68 o -2 11 1 5.44 -0.39 3.97 o -1 11 1 2.89 15.93 5.83 o 0 11 1 94.22 125.67 11.96 o 1 11 1 20.48 50.83 8.34 o 2 11 1 227.97 238.25 15.37 o 3 11 1 0.30 6.51 4.71 o 4 11 1 172.39 163.34 19.53 o 5 11 1 115.91 124.38 18.02 o 6 11 1 51.35 26.13 13.19 o 7 11 1 7.15 20.00 17.61 o -7 12 1 604.56 632.46 58.11 o -6 12 1 982.41 1040.85 66.45 o -5 12 1 683.41 711.88 66.08 o -4 12 1 271.60 300.65 18.94 o -3 12 1 833.83 835.98 28.86 o -2 12 1 441.55 481.68 21.55 o -1 12 1 15525.37 15851.64 117.40 o 0 12 1 133.34 135.37 13.44 o 1 12 1 3578.11 3524.46 58.62 o 2 12 1 85.64 78.02 10.09 o 3 12 1 65.19 78.83 10.70 o 4 12 1 445.79 457.10 30.32 o 5 12 1 1964.65 1985.81 81.47 o 6 12 1 690.65 672.33 84.97 o 7 12 1 503.72 551.11 52.74 o -7 13 1 1331.97 1332.10 66.53 o -6 13 1 1791.99 1817.97 119.50 o -5 13 1 833.12 889.51 58.31 o -4 13 1 1638.96 1564.84 69.27 o -3 13 1 6.40 2.24 5.15 o -2 13 1 8000.80 8083.70 144.22 o -1 13 1 406.04 410.52 21.01 o 0 13 1 18880.02 19082.31 239.67 o 1 13 1 274.01 254.78 17.34 o 2 13 1 2953.37 2822.28 54.59 o 3 13 1 49.65 49.51 9.90 o 4 13 1 3020.79 2944.90 74.43 o 5 13 1 1897.10 1842.42 68.84 o 6 13 1 1344.08 1489.48 80.92 o 7 13 1 834.99 846.71 65.88 o -7 14 1 62.11 41.60 16.84 o -6 14 1 478.73 538.96 52.56 o -5 14 1 599.64 618.84 52.43 o -4 14 1 103.80 120.58 17.64 o -3 14 1 26.57 30.41 11.13 o -2 14 1 207.28 173.33 15.51 o -1 14 1 16372.60 16426.62 191.13 o 0 14 1 743.33 705.56 28.43 o 1 14 1 2344.31 2402.10 51.41 o 2 14 1 278.65 303.59 19.88 o 3 14 1 35.10 40.94 9.57 o 4 14 1 131.74 145.48 20.45 o 5 14 1 769.20 800.02 48.08 o 6 14 1 1007.36 949.51 66.92 o -6 15 1 47.29 28.34 20.02 o -5 15 1 293.42 308.71 41.11 o -4 15 1 681.56 668.08 52.28 o -3 15 1 34.74 18.60 10.90 o -2 15 1 807.41 849.78 31.71 o -1 15 1 192.89 219.26 17.95 o 0 15 1 28.33 40.91 9.93 o 1 15 1 756.51 798.84 31.50 o 2 15 1 1753.17 1647.99 56.23 o 3 15 1 925.19 912.14 34.94 o 4 15 1 59.53 32.07 17.33 o 5 15 1 120.47 72.93 24.64 o 6 15 1 28.81 25.08 21.86 o -6 16 1 494.74 511.66 53.60 o -5 16 1 1325.56 1311.65 76.66 o -4 16 1 1672.07 1634.29 176.28 o -3 16 1 3401.60 3627.61 86.98 o -2 16 1 879.17 885.35 42.83 o -1 16 1 8243.23 8603.39 102.19 o 0 16 1 411.19 411.11 23.58 o 1 16 1 2902.97 2884.35 65.83 o 2 16 1 492.14 550.43 28.05 o 3 16 1 5110.43 4991.67 101.78 o 4 16 1 917.39 912.13 61.32 o 5 16 1 186.09 208.00 36.46 o 6 16 1 47.31 18.91 17.78 o -6 17 1 735.73 729.57 62.97 o -5 17 1 1331.87 1291.44 78.63 o -4 17 1 4062.90 4038.56 129.11 o -3 17 1 444.76 417.37 32.35 o -2 17 1 1334.07 1228.87 51.52 o -1 17 1 38.54 60.52 10.97 o 0 17 1 58.17 39.60 10.39 o 1 17 1 16.28 12.93 7.38 o 2 17 1 7167.30 7068.96 99.89 o 3 17 1 373.51 420.53 32.20 o 4 17 1 2391.63 2316.54 97.84 o 5 17 1 715.11 723.86 60.42 o -5 18 1 64.92 87.22 29.99 o -4 18 1 368.40 346.55 44.06 o -3 18 1 659.06 676.52 41.14 o -2 18 1 327.90 365.85 30.08 o -1 18 1 32.53 33.47 10.43 o 0 18 1 920.80 918.89 36.44 o 1 18 1 347.23 362.58 23.94 o 2 18 1 0.70 3.53 9.53 o 3 18 1 492.32 465.90 47.14 o 4 18 1 109.67 81.18 26.76 o 5 18 1 120.56 116.50 43.03 o -5 19 1 24.13 1.93 17.30 o -4 19 1 664.46 671.88 58.69 o -3 19 1 157.52 152.10 23.66 o -2 19 1 87.68 131.79 21.02 o -1 19 1 128.70 168.13 21.41 o 0 19 1 70.81 127.19 24.10 o 1 19 1 205.79 225.60 28.62 o 2 19 1 869.73 934.11 47.52 o 3 19 1 25.61 3.60 15.59 o 4 19 1 753.92 714.89 92.89 o 5 19 1 42.13 3.55 18.25 o -4 20 1 670.49 709.98 68.85 o -3 20 1 2981.90 3083.57 103.71 o -2 20 1 431.99 431.23 34.71 o -1 20 1 1715.56 1756.30 111.76 o 0 20 1 80.95 69.37 16.88 o 1 20 1 3846.65 3913.60 110.08 o 2 20 1 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