data_1542464 _cell_angle_alpha 90.000 _cell_angle_beta 101.613 _cell_angle_gamma 90.000 _cell_length_a 8.9361 _cell_length_b 14.8320 _cell_length_c 18.9680 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file sj4002Isup2.hkl _cod_data_source_block I _shelx_title ' 6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.28 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 13614.62 14319.04 163.91 o 4 0 0 9086.96 10257.07 124.11 o 6 0 0 9694.46 9886.87 152.10 o 8 0 0 6525.31 6689.78 132.21 o 10 0 0 507.53 469.58 43.32 o 1 1 0 67.48 67.39 4.67 o 2 1 0 37730.04 39319.99 312.65 o 3 1 0 3259.92 3634.61 34.48 o 4 1 0 2951.65 3204.25 34.85 o 5 1 0 2397.99 2585.73 34.77 o 6 1 0 618.18 655.49 19.68 o 7 1 0 357.91 359.64 19.41 o 8 1 0 4464.18 4343.93 68.71 o 9 1 0 454.14 411.72 21.83 o 10 1 0 5864.47 5793.94 91.52 o 11 1 0 15.85 18.98 14.76 o 0 2 0 15436.11 15309.99 309.50 o 1 2 0 3122.30 3237.31 38.82 o 2 2 0 20871.75 21323.56 169.35 o 3 2 0 5558.91 5726.18 54.77 o 4 2 0 2561.78 2654.01 31.51 o 5 2 0 948.68 1096.23 31.19 o 6 2 0 3818.63 4053.89 48.08 o 7 2 0 783.41 748.28 32.53 o 8 2 0 1997.29 2052.40 39.35 o 9 2 0 665.63 648.09 27.85 o 10 2 0 126.55 125.63 17.06 o 11 2 0 50.64 85.12 17.95 o 1 3 0 4851.35 4952.95 63.19 o 2 3 0 2393.40 2472.85 26.55 o 3 3 0 59.40 104.54 5.75 o 4 3 0 3584.12 3709.75 45.93 o 5 3 0 3339.78 3499.45 49.70 o 6 3 0 4833.24 4900.14 57.26 o 7 3 0 66.21 59.68 10.00 o 8 3 0 5424.49 5330.54 83.49 o 9 3 0 1315.55 1269.76 36.79 o 10 3 0 4554.16 4524.14 78.64 o 11 3 0 1193.33 1209.11 45.00 o 0 4 0 11180.80 11228.28 153.80 o 1 4 0 1364.20 1350.36 23.30 o 2 4 0 19317.04 19876.67 159.91 o 3 4 0 148.88 167.37 7.53 o 4 4 0 16029.45 16591.61 138.32 o 5 4 0 2.14 11.22 9.41 o 6 4 0 8209.43 8543.23 87.34 o 7 4 0 952.24 1010.37 27.60 o 8 4 0 2123.14 2073.79 53.68 o 9 4 0 8.84 2.63 11.95 o 10 4 0 1049.73 1155.65 37.66 o 11 4 0 518.11 628.37 33.60 o 1 5 0 2133.98 2076.47 35.82 o 2 5 0 701.01 687.72 14.95 o 3 5 0 22.71 61.04 10.70 o 4 5 0 1920.39 1788.14 23.63 o 5 5 0 13.65 13.88 9.66 o 6 5 0 1714.60 1808.70 29.67 o 7 5 0 279.61 267.15 15.84 o 8 5 0 4252.85 4347.53 70.76 o 9 5 0 1966.66 1953.12 46.52 o 10 5 0 672.81 696.57 31.43 o 0 6 0 19762.01 19241.51 337.68 o 1 6 0 20169.46 20033.78 244.63 o 2 6 0 4551.29 4203.17 43.62 o 3 6 0 12836.15 12963.16 110.47 o 4 6 0 12458.19 12974.43 112.20 o 5 6 0 5729.83 6056.65 60.25 o 6 6 0 755.16 827.64 30.31 o 7 6 0 886.55 835.75 28.07 o 8 6 0 1876.21 1888.07 43.64 o 9 6 0 396.23 417.52 25.68 o 10 6 0 35.34 35.16 14.51 o 1 7 0 3336.62 3319.63 47.07 o 2 7 0 406.03 299.76 16.67 o 3 7 0 352.96 347.77 12.46 o 4 7 0 334.44 390.43 27.86 o 5 7 0 4156.06 4274.49 46.82 o 6 7 0 100.89 123.05 10.29 o 7 7 0 2481.17 2456.43 42.59 o 8 7 0 5082.73 4986.63 78.78 o 9 7 0 511.25 455.83 30.88 o 10 7 0 2457.46 2416.48 64.69 o 0 8 0 5613.95 5598.90 91.44 o 1 8 0 56.28 54.13 5.90 o 2 8 0 259.89 291.68 11.47 o 3 8 0 20038.88 20027.04 177.09 o 4 8 0 38.44 50.81 6.38 o 5 8 0 5858.57 5737.28 59.32 o 6 8 0 1685.83 1971.60 91.47 o 7 8 0 129.78 137.62 15.53 o 8 8 0 43.18 21.35 13.52 o 9 8 0 84.60 76.72 17.17 o 10 8 0 47.52 55.93 17.58 o 1 9 0 3703.18 3822.82 44.75 o 2 9 0 1111.98 1142.72 21.72 o 3 9 0 146.27 148.47 16.42 o 4 9 0 127.86 160.50 13.81 o 5 9 0 12885.24 12896.17 126.24 o 6 9 0 1233.39 1298.48 34.55 o 7 9 0 5783.20 5838.90 86.91 o 8 9 0 729.71 697.72 33.06 o 9 9 0 921.56 887.41 38.69 o 10 9 0 124.56 133.77 22.16 o 0 10 0 199.53 177.56 16.61 o 1 10 0 288.50 257.08 11.62 o 2 10 0 2105.39 1959.77 34.36 o 3 10 0 20569.72 20685.21 189.39 o 4 10 0 2317.44 2368.25 36.39 o 5 10 0 4330.57 4280.63 60.24 o 6 10 0 78.59 129.36 25.14 o 7 10 0 546.34 486.26 25.76 o 8 10 0 1409.04 1449.77 47.05 o 9 10 0 117.01 88.16 19.37 o 1 11 0 9.34 5.72 7.53 o 2 11 0 194.47 250.12 14.94 o 3 11 0 12.56 8.02 7.41 o 4 11 0 1486.60 1528.91 29.83 o 5 11 0 4090.87 4092.69 59.52 o 6 11 0 97.97 178.96 22.21 o 7 11 0 3107.25 3133.03 64.89 o 8 11 0 102.24 162.37 23.43 o 9 11 0 1608.69 1727.96 55.28 o 0 12 0 205.43 213.56 21.00 o 1 12 0 17876.04 17633.05 182.10 o 2 12 0 1424.11 1494.37 35.07 o 3 12 0 7583.48 7349.19 89.62 o 4 12 0 720.06 733.92 32.00 o 5 12 0 3937.97 4003.26 68.30 o 6 12 0 486.94 553.15 57.42 o 7 12 0 690.11 722.46 30.45 o 8 12 0 206.26 264.70 25.75 o 1 13 0 1051.99 1030.44 27.52 o 2 13 0 82.62 108.22 12.44 o 3 13 0 1832.95 1844.53 37.46 o 4 13 0 630.34 586.08 30.34 o 5 13 0 842.96 869.91 30.86 o 6 13 0 1050.03 1113.09 35.44 o 7 13 0 2668.20 2626.26 56.89 o 8 13 0 106.83 120.42 20.62 o 0 14 0 85.54 65.04 15.93 o 1 14 0 788.25 785.19 25.05 o 2 14 0 383.27 392.97 20.86 o 3 14 0 1386.84 1388.97 37.53 o 4 14 0 1078.54 1076.61 34.16 o 5 14 0 1007.63 988.96 34.01 o 6 14 0 5.39 32.97 17.40 o 7 14 0 93.88 105.07 20.23 o 1 15 0 296.43 277.97 18.70 o 2 15 0 201.87 277.94 18.47 o 3 15 0 249.08 245.98 31.89 o 4 15 0 49.77 112.91 16.60 o 5 15 0 3102.60 2974.88 60.72 o 6 15 0 700.40 828.62 39.92 o 7 15 0 1453.66 1536.59 52.17 o 0 16 0 1478.51 1376.30 49.92 o 1 16 0 4204.39 4140.11 65.54 o 2 16 0 466.04 437.89 26.36 o 3 16 0 4727.60 4852.54 94.13 o 4 16 0 71.43 75.93 16.33 o 5 16 0 2116.49 2103.94 58.49 o 6 16 0 300.44 355.19 30.31 o 1 17 0 34.70 158.69 20.68 o 2 17 0 1663.92 1699.49 46.26 o 3 17 0 123.62 117.09 18.65 o 4 17 0 18.10 52.44 15.24 o 5 17 0 2326.54 2377.54 111.39 o 0 18 0 8603.87 8217.10 155.41 o 1 18 0 597.71 633.48 32.83 o 2 18 0 1883.17 1929.45 60.41 o 3 18 0 920.91 995.37 42.17 o 4 18 0 148.63 127.88 19.95 o 1 19 0 142.57 223.52 23.11 o -11 0 1 5200.05 5310.58 178.24 o -9 0 1 10913.54 10623.45 175.70 o -7 0 1 761.01 775.81 42.48 o -5 0 1 940.97 1106.23 24.28 o -3 0 1 24872.02 26638.55 302.36 o -1 0 1 12051.96 12958.42 256.22 o 1 0 1 198.33 190.12 12.28 o 3 0 1 29012.62 30601.40 400.68 o 5 0 1 78.50 93.54 11.78 o 7 0 1 12210.72 12337.37 189.14 o 9 0 1 5076.32 5067.14 103.15 o 11 0 1 2718.74 2812.70 119.73 o -11 1 1 29.91 47.69 16.63 o -10 1 1 628.23 662.98 31.44 o -9 1 1 5670.86 5428.57 83.05 o -8 1 1 216.40 165.64 13.85 o -7 1 1 12955.53 12756.42 150.25 o -6 1 1 2105.32 2042.80 28.30 o -5 1 1 3503.07 3687.33 41.12 o -4 1 1 33.36 112.62 22.10 o -3 1 1 2905.19 2779.06 28.03 o -2 1 1 2675.61 2700.71 25.67 o -1 1 1 37092.00 38138.16 351.04 o 0 1 1 1137.46 1121.74 33.93 o 1 1 1 33735.21 34892.29 330.23 o 2 1 1 27699.98 29027.10 245.44 o 3 1 1 5752.27 5674.27 59.32 o 4 1 1 2733.16 2827.08 35.52 o 5 1 1 3697.28 3710.82 49.39 o 6 1 1 192.01 233.67 14.73 o 7 1 1 9533.89 9728.48 121.32 o 8 1 1 501.60 551.41 21.98 o 9 1 1 1168.37 1105.17 36.95 o 10 1 1 838.56 880.09 44.32 o 11 1 1 350.29 375.02 30.34 o -11 2 1 4644.81 4643.38 99.45 o -10 2 1 504.83 522.80 28.25 o -9 2 1 5600.52 5651.36 86.63 o -8 2 1 159.04 140.27 15.20 o -7 2 1 1893.56 1922.69 35.46 o -6 2 1 455.03 444.62 13.65 o -5 2 1 2174.82 2186.28 26.70 o -4 2 1 169.29 213.11 8.35 o -3 2 1 12044.92 12429.61 102.88 o -2 2 1 3658.70 3800.59 34.88 o -1 2 1 15778.83 16232.90 147.78 o 0 2 1 1021.33 1036.91 12.21 o 1 2 1 6681.63 6983.40 79.04 o 2 2 1 263.45 273.90 7.09 o 3 2 1 4630.96 4784.72 43.86 o 4 2 1 3176.21 3382.13 105.50 o 5 2 1 5016.42 5222.42 56.07 o 6 2 1 477.72 486.66 14.63 o 7 2 1 7068.99 7124.85 86.21 o 8 2 1 786.67 727.21 26.92 o 9 2 1 8131.94 8220.92 103.14 o 10 2 1 70.37 65.21 16.38 o 11 2 1 3509.82 3581.36 80.25 o -11 3 1 19.24 7.93 14.07 o -10 3 1 64.64 61.94 14.45 o -9 3 1 2645.51 2554.28 52.68 o -8 3 1 34.00 24.66 9.42 o -7 3 1 70.56 52.49 10.71 o -6 3 1 1620.17 1616.09 25.75 o -5 3 1 1807.08 1766.47 34.43 o -4 3 1 2873.09 3218.22 36.66 o -3 3 1 19768.35 20114.11 174.43 o -2 3 1 106.18 125.53 6.33 o -1 3 1 4092.23 4045.56 36.26 o 0 3 1 1512.87 1574.97 17.05 o 1 3 1 10905.83 10664.10 109.05 o 2 3 1 10511.46 10868.24 90.06 o 3 3 1 2831.71 2732.87 28.58 o 4 3 1 501.37 629.80 24.21 o 5 3 1 4666.54 4740.27 52.52 o 6 3 1 47.94 54.35 7.34 o 7 3 1 119.88 132.45 12.14 o 8 3 1 882.30 785.49 25.12 o 9 3 1 16.20 29.17 11.76 o 10 3 1 143.74 151.96 17.66 o 11 3 1 315.29 358.23 26.38 o -11 4 1 3296.28 3316.45 70.75 o -10 4 1 2762.83 2752.57 59.74 o -9 4 1 431.02 485.39 26.45 o -8 4 1 5621.68 5687.00 84.35 o -7 4 1 3479.13 3550.68 46.71 o -6 4 1 1707.36 1716.71 29.21 o -5 4 1 10095.98 10487.33 93.20 o -4 4 1 142.64 177.47 14.56 o -3 4 1 802.00 831.62 14.65 o -2 4 1 10448.34 10858.02 118.62 o -1 4 1 382.79 427.19 9.55 o 0 4 1 702.77 654.43 13.55 o 1 4 1 3148.67 3220.34 37.54 o 2 4 1 5313.64 5308.85 56.85 o 3 4 1 4950.96 5387.98 55.90 o 4 4 1 6298.07 6664.82 74.56 o 5 4 1 3592.71 3667.74 39.77 o 6 4 1 131.54 146.38 10.15 o 7 4 1 3694.30 3730.41 54.78 o 8 4 1 1403.99 1365.71 42.70 o 9 4 1 2492.29 2511.76 53.10 o 10 4 1 1324.43 1171.15 38.10 o 11 4 1 804.47 787.28 35.32 o -11 5 1 617.44 589.90 32.67 o -10 5 1 45.12 59.88 14.87 o -9 5 1 2807.99 2850.60 57.32 o -8 5 1 1712.89 1685.90 40.46 o -7 5 1 921.07 920.08 22.20 o -6 5 1 5685.37 5949.30 60.37 o -5 5 1 6246.33 6321.99 61.53 o -4 5 1 1415.03 1343.26 19.83 o -3 5 1 37106.74 38205.05 303.22 o -2 5 1 3821.40 3779.21 48.41 o -1 5 1 41063.62 41674.46 355.47 o 0 5 1 22473.61 22341.68 212.45 o 1 5 1 15311.94 15478.87 185.87 o 2 5 1 6003.22 5952.52 53.99 o 3 5 1 13442.07 13154.37 111.06 o 4 5 1 22.02 35.65 5.48 o 5 5 1 16270.24 16280.14 138.69 o 6 5 1 585.71 612.44 19.04 o 7 5 1 2268.93 2360.14 46.73 o 8 5 1 877.66 867.02 29.96 o 9 5 1 7.82 0.33 11.10 o 10 5 1 516.50 493.20 29.06 o -10 6 1 258.90 245.59 21.66 o -9 6 1 800.28 797.41 30.74 o -8 6 1 5751.39 5569.17 84.20 o -7 6 1 126.13 145.20 13.30 o -6 6 1 470.52 511.21 14.93 o -5 6 1 3549.06 3874.13 56.76 o -4 6 1 379.30 441.02 27.51 o -3 6 1 1310.60 1184.83 32.71 o -2 6 1 2170.01 2205.69 28.28 o -1 6 1 1993.40 2099.28 47.89 o 0 6 1 16.50 31.97 4.23 o 1 6 1 1281.75 1206.00 30.39 o 2 6 1 4220.94 4251.40 44.30 o 3 6 1 1770.60 1831.17 23.65 o 4 6 1 3659.89 3777.77 49.74 o 5 6 1 68.31 99.75 7.44 o 6 6 1 8245.05 8489.85 88.61 o 7 6 1 10523.60 10538.78 143.86 o 8 6 1 1898.47 1937.87 44.34 o 9 6 1 2705.09 2707.84 56.14 o 10 6 1 1920.50 1939.28 49.67 o -10 7 1 920.48 998.59 42.02 o -9 7 1 187.52 212.12 22.76 o -8 7 1 2.50 14.72 10.59 o -7 7 1 431.17 427.69 19.76 o -6 7 1 11048.28 10857.25 107.85 o -5 7 1 1406.41 1472.55 23.39 o -4 7 1 11124.00 10778.18 96.00 o -3 7 1 833.17 788.65 14.61 o -2 7 1 14977.66 14759.21 134.32 o -1 7 1 14021.28 14180.34 137.83 o 0 7 1 10968.63 10926.59 92.67 o 1 7 1 255.15 254.45 10.24 o 2 7 1 18253.93 18584.14 163.87 o 3 7 1 2076.93 2218.59 27.46 o 4 7 1 22601.47 22983.95 190.41 o 5 7 1 1256.82 1241.18 29.65 o 6 7 1 4181.15 4231.58 53.13 o 7 7 1 972.12 980.14 29.88 o 8 7 1 75.04 78.66 13.46 o 9 7 1 241.45 241.76 24.46 o 10 7 1 219.16 210.22 24.90 o -10 8 1 1347.03 1392.98 49.83 o -9 8 1 815.25 784.35 36.18 o -8 8 1 2432.77 2341.64 57.89 o -7 8 1 1837.29 1861.55 41.95 o -6 8 1 21074.33 20969.19 207.80 o -5 8 1 24.26 23.37 9.11 o -4 8 1 112.04 85.96 6.96 o -3 8 1 1838.86 1799.60 32.90 o -2 8 1 332.20 218.92 10.22 o -1 8 1 133.46 127.48 8.45 o 0 8 1 19.58 37.96 5.70 o 1 8 1 1345.65 1248.80 20.61 o 2 8 1 42.69 97.51 7.68 o 3 8 1 180.18 190.79 9.21 o 4 8 1 3144.53 3168.92 37.30 o 5 8 1 426.41 455.97 14.58 o 6 8 1 9836.00 9880.44 101.91 o 7 8 1 2222.78 2211.54 53.79 o 8 8 1 1558.77 1597.71 47.82 o 9 8 1 1744.40 1717.81 52.24 o 10 8 1 1017.47 1064.62 44.26 o -10 9 1 32.01 19.80 16.02 o -9 9 1 128.41 153.05 20.93 o -8 9 1 488.09 451.46 29.54 o -7 9 1 1189.99 1209.11 34.76 o -6 9 1 1171.44 1223.88 33.44 o -5 9 1 2442.05 2613.76 89.29 o -4 9 1 13893.53 13353.85 128.37 o -3 9 1 2297.85 2254.15 45.38 o -2 9 1 3321.91 3267.12 40.95 o -1 9 1 3979.84 3910.87 48.67 o 0 9 1 439.35 499.67 15.96 o 1 9 1 2407.60 2408.56 34.80 o 2 9 1 6751.18 6677.34 87.38 o 3 9 1 435.18 435.72 21.29 o 4 9 1 10688.94 10676.99 106.35 o 5 9 1 3486.13 3789.33 86.07 o 6 9 1 93.26 105.51 13.47 o 7 9 1 443.10 383.04 22.69 o 8 9 1 237.12 245.05 23.79 o 9 9 1 82.73 85.54 18.38 o -9 10 1 0.84 16.89 14.61 o -8 10 1 2565.28 2649.33 64.28 o -7 10 1 193.99 199.24 18.56 o -6 10 1 8246.46 8137.59 109.36 o -5 10 1 272.19 293.51 28.58 o -4 10 1 599.44 636.77 18.95 o -3 10 1 13.68 29.04 11.88 o -2 10 1 1410.42 1333.63 24.45 o -1 10 1 484.95 555.14 15.71 o 0 10 1 1859.12 1967.85 33.64 o 1 10 1 34.37 31.09 7.63 o 2 10 1 1142.51 1164.78 24.37 o 3 10 1 4.33 18.34 5.62 o 4 10 1 5672.29 5496.30 64.07 o 5 10 1 431.35 492.37 18.45 o 6 10 1 6139.09 6313.37 90.63 o 7 10 1 61.11 51.83 13.00 o 8 10 1 1467.01 1391.67 46.15 o 9 10 1 0.21 1.55 14.43 o -9 11 1 169.68 178.27 23.68 o -8 11 1 1743.63 1724.11 52.02 o -7 11 1 185.05 229.80 19.60 o -6 11 1 7680.50 7496.02 108.62 o -5 11 1 30.84 68.06 12.07 o -4 11 1 12632.30 12125.44 164.89 o -3 11 1 63.09 60.10 9.07 o -2 11 1 15162.35 15040.54 142.99 o -1 11 1 795.07 810.75 22.69 o 0 11 1 8933.46 8682.68 98.65 o 1 11 1 2041.62 2025.88 36.07 o 2 11 1 17659.36 17407.91 174.62 o 3 11 1 2529.13 2535.98 38.16 o 4 11 1 7233.40 7444.51 82.11 o 5 11 1 63.82 141.48 30.72 o 6 11 1 3905.39 4058.58 75.40 o 7 11 1 49.71 69.19 13.83 o 8 11 1 1290.28 1325.55 46.43 o 9 11 1 41.31 51.48 17.57 o -8 12 1 2942.23 3140.61 73.55 o -7 12 1 1.97 57.79 13.68 o -6 12 1 366.47 425.58 24.95 o -5 12 1 11.63 49.73 17.44 o -4 12 1 202.85 184.29 21.42 o -3 12 1 29.83 51.36 10.34 o -2 12 1 621.43 600.07 23.58 o -1 12 1 1283.47 1410.63 51.22 o 0 12 1 3658.77 3606.04 53.44 o 1 12 1 41.32 107.81 31.55 o 2 12 1 3158.95 3187.04 49.82 o 3 12 1 1985.88 2045.48 38.71 o 4 12 1 2638.38 2822.39 42.82 o 5 12 1 308.56 352.15 19.46 o 6 12 1 1939.07 2011.34 63.55 o 7 12 1 228.91 206.89 19.56 o 8 12 1 1837.71 1890.92 83.79 o -8 13 1 1059.72 1041.84 42.59 o -7 13 1 21.41 85.59 20.03 o -6 13 1 5148.31 5260.94 89.57 o -5 13 1 306.50 319.68 21.83 o -4 13 1 602.96 586.54 26.11 o -3 13 1 1044.10 1079.05 31.93 o -2 13 1 3465.99 3296.52 56.60 o -1 13 1 7.69 11.32 9.02 o 0 13 1 5395.37 5269.52 71.03 o 1 13 1 69.75 79.71 11.67 o 2 13 1 6993.54 6965.91 88.09 o 3 13 1 1711.44 1715.85 36.29 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