data_2240001 _cell_angle_alpha 90.000 _cell_angle_beta 102.133 _cell_angle_gamma 90.000 _cell_length_a 23.7638 _cell_length_b 8.7046 _cell_length_c 14.6559 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8112 _[local]_cod_data_source_file sj5426Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' JKt500 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.63 _shelx_f_squared_multiplier 1.000 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 4 0 0 97628.52 92854.18 1848.65 o 6 0 0 64815.34 59981.70 1197.68 o 8 0 0 8780.87 8495.48 214.97 o 10 0 0 139.57 206.31 27.13 o 12 0 0 2579.03 2346.27 71.33 o 14 0 0 4934.10 5276.89 164.28 o 16 0 0 2853.45 2631.58 142.68 o 18 0 0 750.96 964.46 112.53 o 20 0 0 39.63 195.68 85.70 o 22 0 0 1086.66 1172.65 207.11 o 24 0 0 796.39 964.03 137.64 o 26 0 0 207.97 195.16 83.28 o 28 0 0 19.15 49.99 101.41 o 1 1 0 124.44 160.03 11.05 o 3 1 0 7288.72 6994.20 138.89 o 5 1 0 95.46 278.63 24.47 o 7 1 0 758.72 702.59 28.52 o 9 1 0 2256.27 2529.76 54.68 o 11 1 0 2010.63 2220.61 93.84 o 13 1 0 15.07 315.05 20.07 o 15 1 0 584.86 509.42 27.26 o 17 1 0 222.06 436.18 62.47 o 19 1 0 1319.96 1460.23 110.30 o 21 1 0 1422.58 1265.27 112.81 o 23 1 0 661.30 706.82 96.15 o 25 1 0 59.13 101.33 61.44 o 27 1 0 79.60 58.06 57.94 o 0 2 0 86471.90 81576.11 2034.62 o 2 2 0 8884.76 7324.46 170.30 o 4 2 0 4882.10 5235.07 124.22 o 6 2 0 15966.55 15497.96 322.93 o 8 2 0 47008.64 45291.09 909.67 o 10 2 0 8.39 116.50 17.18 o 12 2 0 16347.40 15946.21 370.87 o 14 2 0 1420.21 1378.83 47.53 o 16 2 0 577.91 485.94 31.05 o 18 2 0 25.95 105.81 43.18 o 20 2 0 0.49 48.77 23.70 o 22 2 0 33.48 47.13 46.14 o 24 2 0 62.37 49.81 66.70 o 26 2 0 473.13 416.68 110.10 o 28 2 0 19.16 23.97 57.08 o 1 3 0 2089.00 1856.10 47.30 o 3 3 0 103.68 301.87 32.27 o 5 3 0 1286.32 1433.34 84.86 o 7 3 0 4528.84 4745.56 130.19 o 9 3 0 945.96 644.18 44.40 o 11 3 0 875.74 655.08 40.67 o 13 3 0 3987.27 4073.88 118.26 o 15 3 0 4529.47 4069.29 128.10 o 17 3 0 2127.05 2036.89 112.67 o 19 3 0 1061.00 928.58 56.30 o 21 3 0 7693.47 7551.55 283.32 o 23 3 0 1053.78 1053.77 124.33 o 25 3 0 45.20 145.96 78.48 o 27 3 0 954.68 904.24 147.09 o 0 4 0 352.54 386.40 30.50 o 2 4 0 3345.80 3627.68 103.84 o 4 4 0 1176.06 1043.57 72.75 o 6 4 0 2251.27 2280.33 78.87 o 8 4 0 3968.70 4954.04 141.33 o 10 4 0 41.05 54.17 20.94 o 12 4 0 100.78 99.75 23.77 o 14 4 0 86.93 113.37 31.39 o 16 4 0 1064.37 978.16 85.10 o 18 4 0 214.54 122.86 51.60 o 20 4 0 164.08 108.13 52.53 o 22 4 0 24.18 78.69 43.99 o 24 4 0 79.67 72.46 50.10 o 26 4 0 415.82 481.86 102.13 o 1 5 0 82.84 66.64 14.18 o 3 5 0 111.50 99.32 17.10 o 5 5 0 1802.50 2018.09 76.31 o 7 5 0 10818.68 10770.84 256.68 o 9 5 0 4159.95 3749.63 116.23 o 11 5 0 1987.46 1992.95 82.06 o 13 5 0 10307.97 10292.70 294.11 o 15 5 0 1654.80 1639.80 118.50 o 17 5 0 257.65 259.13 59.75 o 19 5 0 160.29 153.71 58.28 o 21 5 0 2389.05 2731.16 234.24 o 23 5 0 333.69 345.90 67.27 o 25 5 0 14.99 0.00 47.37 o 0 6 0 2379.13 2551.09 109.66 o 2 6 0 2563.87 2273.69 86.90 o 4 6 0 1971.24 2460.84 102.99 o 6 6 0 12042.19 11239.04 285.31 o 8 6 0 4.46 60.58 26.48 o 10 6 0 127.68 123.98 28.60 o 12 6 0 2597.45 2524.62 125.06 o 14 6 0 1962.25 2130.99 156.68 o 16 6 0 171.98 188.07 58.28 o 18 6 0 269.16 226.59 71.77 o 20 6 0 0.69 0.00 77.13 o 22 6 0 225.90 281.38 131.41 o 1 7 0 2870.92 3671.67 253.07 o 3 7 0 144.30 188.59 56.78 o 5 7 0 428.91 665.43 103.90 o 7 7 0 252.78 244.54 58.82 o 9 7 0 106.52 386.89 60.95 o 11 7 0 713.41 908.74 97.63 o 13 7 0 3507.88 3814.36 364.29 o 15 7 0 215.57 174.52 60.96 o 17 7 0 407.72 395.66 88.60 o 19 7 0 448.00 693.85 143.46 o 21 7 0 902.26 1145.52 232.82 o 0 8 0 6149.89 5660.44 532.76 o 2 8 0 1009.32 903.65 326.11 o 4 8 0 664.95 1103.19 129.28 o 6 8 0 5286.86 5440.66 246.84 o 8 8 0 1923.96 1647.33 176.68 o 10 8 0 3.25 0.00 43.16 o 12 8 0 216.16 308.25 88.94 o 14 8 0 891.42 1206.93 161.40 o 16 8 0 11.05 26.86 47.47 o 18 8 0 47.94 42.85 121.41 o 1 9 0 74.13 136.71 92.24 o 3 9 0 750.33 755.09 151.80 o 5 9 0 284.85 243.41 90.70 o 7 9 0 26.46 60.04 58.36 o 9 9 0 23.17 19.98 57.68 o 11 9 0 467.91 632.23 221.74 o 13 9 0 144.06 130.48 83.38 o 15 9 0 31.44 78.08 73.45 o 0 10 0 901.57 637.03 218.53 o 2 10 0 1799.74 1913.66 248.88 o 4 10 0 3.48 168.52 88.65 o 6 10 0 1432.17 1395.56 176.77 o 8 10 0 1016.41 1126.84 180.56 o 10 10 0 21.24 45.05 79.85 o -27 1 1 6.36 0.00 55.09 o -25 1 1 56.26 8.86 52.93 o -23 1 1 0.82 0.00 42.31 o -21 1 1 2261.50 2210.84 163.28 o -19 1 1 33.90 27.06 21.77 o -17 1 1 5204.93 5452.13 238.39 o -15 1 1 9.98 0.00 10.81 o -13 1 1 570.75 569.20 32.12 o -11 1 1 4460.04 4475.08 131.74 o -9 1 1 31098.84 27051.02 500.73 o -7 1 1 590.79 786.62 29.62 o -5 1 1 11110.32 9574.17 197.06 o -3 1 1 40420.33 39481.81 776.29 o -1 1 1 24917.54 24080.47 370.69 o 1 1 1 10744.73 10571.40 173.10 o 3 1 1 133683.42 133839.30 2509.89 o 5 1 1 1400.51 1470.60 39.18 o 7 1 1 17416.40 17108.03 295.86 o 9 1 1 850.36 933.35 29.05 o 11 1 1 3964.17 4189.53 88.07 o 13 1 1 110.61 188.55 16.31 o 15 1 1 1056.93 1061.54 55.79 o 17 1 1 1887.64 1733.61 76.84 o 19 1 1 72.65 55.83 43.43 o 21 1 1 246.37 296.96 64.98 o 23 1 1 3208.11 3477.80 200.22 o 25 1 1 873.80 1005.38 144.11 o 27 1 1 270.49 196.12 83.69 o -28 2 1 66.97 43.05 80.92 o -26 2 1 614.81 622.32 127.40 o -24 2 1 1597.54 1571.92 117.03 o -22 2 1 313.91 340.90 92.89 o -20 2 1 348.58 500.42 97.87 o -18 2 1 4335.25 4580.33 141.43 o -16 2 1 3299.00 3167.51 105.11 o -14 2 1 751.33 871.57 38.10 o -12 2 1 4210.86 4614.42 119.86 o -10 2 1 2487.44 2058.64 62.07 o -8 2 1 12142.17 12314.15 275.89 o -6 2 1 49.39 567.92 35.75 o -4 2 1 27432.01 27781.29 561.03 o -2 2 1 3325.73 2947.82 59.75 o 0 2 1 2898.78 3054.61 70.97 o 2 2 1 4898.53 5910.50 128.03 o 4 2 1 857.06 1137.48 39.63 o 6 2 1 327.90 522.37 31.61 o 8 2 1 1063.95 1251.33 46.96 o 10 2 1 370.09 586.15 34.68 o 12 2 1 0.37 31.76 11.38 o 14 2 1 56.48 83.07 14.93 o 16 2 1 2885.54 2773.59 92.60 o 18 2 1 124.88 401.06 52.16 o 20 2 1 5.41 79.57 41.98 o 22 2 1 222.54 382.04 188.54 o 24 2 1 13.30 62.25 49.05 o 26 2 1 277.79 153.98 79.26 o -27 3 1 88.61 243.60 88.54 o -25 3 1 310.23 259.88 85.41 o -23 3 1 0.63 3.29 33.53 o -21 3 1 225.38 286.31 43.00 o -19 3 1 2824.94 2622.69 91.35 o -17 3 1 9.44 0.00 28.16 o -15 3 1 11.68 30.12 22.03 o -13 3 1 157.70 466.06 40.97 o -11 3 1 1582.21 1389.89 54.72 o -9 3 1 25385.94 25773.89 559.92 o -7 3 1 0.58 433.61 54.05 o -5 3 1 25786.03 26782.12 574.05 o -3 3 1 123.06 363.69 25.91 o -1 3 1 6744.53 6405.88 121.73 o 1 3 1 2231.39 1834.80 74.70 o 3 3 1 4212.19 4221.22 99.71 o 5 3 1 379.48 493.12 32.53 o 7 3 1 6079.80 6983.16 171.17 o 9 3 1 4928.05 4610.83 124.28 o 11 3 1 4046.05 4251.55 119.11 o 13 3 1 6871.52 6713.20 183.90 o 15 3 1 992.49 947.81 71.02 o 17 3 1 2268.25 2243.00 83.12 o 19 3 1 2463.68 2377.33 121.19 o 21 3 1 0.52 0.00 39.92 o 23 3 1 185.65 216.05 61.02 o 25 3 1 128.80 150.65 71.80 o 27 3 1 66.41 45.65 63.63 o -26 4 1 929.74 1470.66 122.96 o -24 4 1 2380.84 2689.73 158.43 o -22 4 1 1418.06 1254.11 148.12 o -20 4 1 936.20 806.27 97.07 o -18 4 1 8796.42 8596.74 331.40 o -16 4 1 23.33 62.86 32.53 o -14 4 1 6.28 29.67 23.75 o -12 4 1 1358.77 1302.07 66.28 o -10 4 1 6279.39 6162.97 163.10 o -8 4 1 1411.23 1368.44 62.37 o -6 4 1 866.74 2133.64 70.75 o -4 4 1 4663.38 5058.97 105.66 o -2 4 1 1126.63 1028.51 37.79 o 0 4 1 3613.83 3645.34 69.53 o 2 4 1 6135.40 6157.20 143.79 o 4 4 1 33.02 128.00 22.84 o 6 4 1 5186.51 5321.09 139.62 o 8 4 1 261.53 389.42 33.93 o 10 4 1 6118.02 5452.58 158.95 o 12 4 1 1056.88 994.48 60.19 o 14 4 1 65.63 69.91 30.17 o 16 4 1 2497.25 2410.04 126.35 o 18 4 1 3214.98 3332.37 185.78 o 20 4 1 12.46 54.28 41.03 o 22 4 1 111.94 240.07 59.54 o 24 4 1 442.80 368.69 82.72 o 26 4 1 2.97 13.98 46.57 o -25 5 1 277.12 383.59 92.77 o -23 5 1 252.12 250.24 92.13 o -21 5 1 4.65 21.25 64.65 o -19 5 1 305.45 315.05 72.99 o -17 5 1 699.78 1037.53 106.71 o -15 5 1 3279.59 3077.63 145.35 o -13 5 1 374.85 376.29 44.33 o -11 5 1 9.16 8.79 21.90 o -9 5 1 719.05 571.60 47.46 o -7 5 1 6545.21 6085.88 149.65 o -5 5 1 49.81 418.62 28.62 o -3 5 1 2991.37 2446.12 66.43 o -1 5 1 1662.21 1651.96 45.82 o 1 5 1 518.20 925.21 53.93 o 3 5 1 2263.13 2169.60 109.85 o 5 5 1 2083.15 2455.54 94.38 o 7 5 1 708.62 643.47 40.92 o 9 5 1 126.63 89.82 25.89 o 11 5 1 10.66 53.79 24.12 o 13 5 1 201.47 181.41 38.43 o 15 5 1 1161.47 1063.24 94.37 o 17 5 1 458.48 420.60 69.52 o 19 5 1 6.17 18.14 48.30 o 21 5 1 378.82 428.53 109.99 o 23 5 1 77.60 102.91 45.13 o -24 6 1 652.16 876.99 191.40 o -22 6 1 400.52 445.64 144.26 o -20 6 1 1.72 0.00 92.84 o -18 6 1 1385.43 1426.16 146.53 o -16 6 1 808.76 734.52 94.43 o -14 6 1 1016.56 917.07 98.95 o -12 6 1 626.02 657.10 71.94 o -10 6 1 257.73 287.24 43.52 o -8 6 1 9.95 0.40 23.03 o -6 6 1 1739.91 1520.51 64.18 o -4 6 1 695.53 720.97 51.29 o -2 6 1 1060.01 1031.24 51.60 o 0 6 1 30.21 80.34 19.80 o 2 6 1 2052.09 1814.60 80.07 o 4 6 1 1980.06 1818.09 104.69 o 6 6 1 1118.19 991.46 48.25 o 8 6 1 6069.35 6388.54 214.32 o 10 6 1 6613.58 6810.65 209.05 o 12 6 1 1205.09 1043.97 88.14 o 14 6 1 832.39 947.21 100.45 o 16 6 1 2025.29 2154.44 147.87 o 18 6 1 674.19 826.94 112.59 o 20 6 1 160.75 127.12 104.27 o 22 6 1 323.50 301.38 131.41 o -21 7 1 3.30 2.86 105.70 o -19 7 1 26.10 0.00 74.24 o -17 7 1 152.92 136.47 65.23 o -15 7 1 989.68 1084.47 119.12 o -13 7 1 8.60 19.58 38.03 o -11 7 1 1512.00 1515.19 119.90 o -9 7 1 330.67 519.71 77.51 o -7 7 1 2803.23 2522.13 165.05 o -5 7 1 192.41 889.48 115.00 o -3 7 1 8788.70 8017.59 438.42 o -1 7 1 4118.92 3978.76 398.06 o 1 7 1 85.94 324.48 73.67 o 3 7 1 4550.30 4854.98 216.77 o 5 7 1 36.92 174.77 50.49 o 7 7 1 3101.33 2827.90 143.53 o 9 7 1 591.26 657.05 87.52 o 11 7 1 383.86 392.20 58.46 o 13 7 1 198.34 108.29 43.08 o 15 7 1 0.40 0.00 44.15 o 17 7 1 39.87 122.74 64.09 o 19 7 1 297.28 217.11 124.26 o 21 7 1 247.35 285.66 148.55 o -18 8 1 246.12 222.28 108.39 o -16 8 1 144.72 108.52 57.62 o -14 8 1 226.59 183.44 79.27 o -12 8 1 51.62 62.08 60.85 o -10 8 1 45.43 110.08 54.48 o -8 8 1 199.56 178.19 59.51 o -6 8 1 1.59 0.00 40.00 o -4 8 1 1087.83 1128.88 239.50 o -2 8 1 859.90 945.05 121.27 o 0 8 1 167.36 639.43 419.93 o 2 8 1 2439.91 2511.27 173.94 o 4 8 1 1077.69 1085.05 99.95 o 6 8 1 1.16 0.00 40.42 o 8 8 1 933.38 1312.37 136.72 o 10 8 1 529.36 507.10 76.80 o 12 8 1 176.79 378.37 292.81 o 14 8 1 227.37 184.73 77.37 o 16 8 1 636.72 691.32 123.89 o 18 8 1 366.58 428.75 128.11 o -15 9 1 360.49 404.52 105.07 o -13 9 1 2.01 106.15 76.52 o -11 9 1 2483.67 2620.19 244.57 o -9 9 1 834.88 919.45 127.46 o -7 9 1 267.76 359.47 149.03 o -5 9 1 3159.92 3476.04 219.35 o -3 9 1 2031.83 2214.15 254.14 o -1 9 1 0.14 20.69 84.06 o 1 9 1 355.42 294.82 105.75 o 3 9 1 1174.90 1179.81 184.15 o 5 9 1 1691.60 1610.36 203.05 o 7 9 1 158.16 259.95 71.71 o 9 9 1 747.39 590.77 99.15 o 11 9 1 44.92 88.42 86.15 o 13 9 1 60.65 0.00 77.22 o 15 9 1 8.47 0.00 68.63 o -10 10 1 3.68 0.08 78.30 o -8 10 1 34.21 194.02 82.00 o -6 10 1 198.10 183.95 110.35 o -4 10 1 205.98 177.06 112.12 o -2 10 1 127.61 94.19 139.98 o 0 10 1 112.83 215.55 87.86 o 2 10 1 196.18 170.08 85.05 o 4 10 1 133.58 145.81 93.56 o 6 10 1 137.74 153.03 73.42 o 8 10 1 5.29 0.00 64.42 o -28 0 2 292.94 222.82 134.26 o -26 0 2 649.38 1058.68 153.36 o -24 0 2 178.79 130.10 70.06 o -22 0 2 2.95 0.00 47.90 o -20 0 2 2786.59 2709.12 227.82 o -18 0 2 2148.53 1999.64 149.47 o -16 0 2 9398.22 9953.61 414.79 o -14 0 2 972.21 846.86 61.23 o -12 0 2 11581.30 11431.86 313.04 o -10 0 2 3570.82 3841.04 135.21 o -8 0 2 4313.72 4117.68 109.43 o -6 0 2 14666.40 14988.81 317.91 o -4 0 2 1232.91 1128.17 32.68 o -2 0 2 2858.21 3106.03 67.14 o 0 0 2 7600.98 8065.92 157.51 o 2 0 2 15881.63 16365.01 340.43 o 4 0 2 4646.68 4238.93 102.82 o 6 0 2 4.79 0.68 6.78 o 8 0 2 17200.42 16670.56 384.11 o 10 0 2 4330.80 4521.03 117.94 o 12 0 2 4540.59 4041.96 127.93 o 14 0 2 13839.86 12482.74 432.64 o 16 0 2 9618.63 9266.94 493.35 o 18 0 2 3125.83 2435.29 254.24 o 20 0 2 13709.88 13199.13 976.97 o 22 0 2 1956.38 2475.28 281.38 o 24 0 2 184.04 69.99 88.56 o 26 0 2 2865.69 3475.11 379.93 o -29 1 2 22.25 47.59 67.49 o -27 1 2 389.81 579.70 123.27 o -25 1 2 10.83 36.53 53.84 o -23 1 2 71.81 203.49 82.88 o -21 1 2 48.61 147.85 48.65 o -19 1 2 31.21 52.99 22.33 o -17 1 2 50.05 67.92 24.97 o -15 1 2 14.15 139.42 20.03 o -13 1 2 915.36 931.37 47.17 o -11 1 2 2082.12 2135.31 55.05 o -9 1 2 27332.86 25820.00 516.39 o -7 1 2 9999.04 10625.90 200.26 o -5 1 2 2064.25 2363.04 48.54 o -3 1 2 17156.45 17563.40 265.97 o -1 1 2 248.13 379.53 10.92 o 1 1 2 10051.23 10161.45 149.88 o 3 1 2 2711.62 2928.74 51.91 o 5 1 2 1652.30 1457.42 31.46 o 7 1 2 598.28 493.55 44.92 o 9 1 2 2384.92 2280.76 76.07 o 11 1 2 91.14 68.00 15.07 o 13 1 2 2255.32 2671.20 115.19 o 15 1 2 514.70 717.82 54.28 o 17 1 2 2204.38 2123.91 127.98 o 19 1 2 235.59 328.17 53.54 o 21 1 2 25.88 345.08 83.10 o 23 1 2 30.23 100.11 67.50 o 25 1 2 242.97 303.64 95.34 o 27 1 2 50.16 4.31 89.98 o -28 2 2 0.20 0.00 60.04 o -26 2 2 442.18 473.47 92.36 o -24 2 2 512.03 501.97 99.64 o -22 2 2 164.58 166.70 39.69 o -20 2 2 622.60 668.28 50.56 o -18 2 2 2502.20 2415.03 147.71 o -16 2 2 4185.23 4130.55 106.26 o -14 2 2 2413.60 2290.33 63.45 o -12 2 2 62.12 75.91 16.16 o -10 2 2 2242.72 1864.35 61.29 o -8 2 2 8079.16 7353.14 173.84 o -6 2 2 11882.82 11334.27 241.73 o -4 2 2 8587.93 7613.17 139.77 o -2 2 2 24.31 152.70 12.47 o 0 2 2 3159.51 3399.27 89.73 o 2 2 2 533.85 496.52 22.64 o 4 2 2 1273.15 1067.47 29.76 o 6 2 2 13055.49 12132.66 246.61 o 8 2 2 4233.32 4071.99 91.01 o 10 2 2 96.59 81.26 11.65 o 12 2 2 321.03 456.95 31.82 o 14 2 2 2989.64 2844.96 78.78 o 16 2 2 7922.72 7579.10 197.07 o 18 2 2 3060.56 2720.28 238.88 o 20 2 2 3869.01 3887.36 225.95 o 22 2 2 389.74 497.25 142.12 o 24 2 2 13.74 104.09 68.69 o 26 2 2 1960.01 2079.50 239.24 o -27 3 2 667.11 1234.41 185.75 o 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