data_2240344 _cell_angle_alpha 92.736 _cell_angle_beta 92.763 _cell_angle_gamma 90.209 _cell_length_a 7.6870 _cell_length_b 13.8530 _cell_length_c 14.5600 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.7186 _cod_data_source_file sj5433Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S96 in P-1 (needle red)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 0 198.24 148.13 2.06 o 2 0 0 857.68 675.60 19.06 o 3 0 0 100.44 106.51 9.92 o 4 0 0 3498.20 3290.44 52.17 o 5 0 0 996.32 1004.76 12.04 o 6 0 0 2852.80 2887.20 50.24 o 7 0 0 778.58 783.77 13.64 o 8 0 0 3569.64 3616.60 59.05 o 9 0 0 785.04 824.30 15.47 o 10 0 0 170.76 166.85 4.18 o -10 1 0 103.15 107.40 6.72 o -9 1 0 187.14 174.83 4.03 o -8 1 0 6444.64 6280.69 135.09 o -7 1 0 122.83 126.81 2.87 o -6 1 0 84.86 91.25 3.44 o -5 1 0 1361.52 1459.00 27.80 o -4 1 0 1290.24 1252.82 67.04 o -3 1 0 556.81 608.23 39.85 o 3 1 0 420.05 417.08 15.00 o 4 1 0 311.27 270.16 5.47 o 5 1 0 3485.40 3486.21 41.96 o 6 1 0 2702.38 2703.58 67.19 o 7 1 0 8.29 9.29 0.78 o 8 1 0 1189.23 1275.92 24.30 o 9 1 0 886.69 839.80 55.24 o 10 1 0 253.83 250.91 6.57 o -10 2 0 2479.46 2375.67 55.71 o -9 2 0 2223.48 2369.27 175.79 o -8 2 0 0.76 2.30 1.18 o -7 2 0 87.98 92.53 2.42 o -6 2 0 340.22 354.72 7.80 o -5 2 0 1759.65 1706.68 28.45 o -4 2 0 14.70 30.25 0.71 o -3 2 0 2257.27 2393.34 42.89 o -1 2 0 174.39 152.44 5.00 o 0 2 0 853.85 648.50 9.76 o 1 2 0 21.49 14.48 1.25 o 2 2 0 18.31 42.83 0.78 o 3 2 0 25.98 23.42 0.86 o 4 2 0 3272.38 3142.20 35.02 o 5 2 0 33.15 50.16 2.03 o 7 2 0 3805.40 3872.37 118.91 o 8 2 0 1540.35 1565.68 19.97 o 9 2 0 207.39 215.64 15.24 o 10 2 0 2166.17 2175.53 37.23 o -10 3 0 478.39 434.48 11.56 o -9 3 0 1701.48 1641.73 27.84 o -8 3 0 1048.38 1086.60 19.16 o -7 3 0 105.74 109.78 3.11 o -6 3 0 1433.02 1449.53 24.31 o -5 3 0 951.06 972.22 24.14 o -4 3 0 17.55 36.42 0.77 o -3 3 0 248.85 215.78 3.67 o -2 3 0 340.14 375.43 4.75 o 0 3 0 32.71 22.71 1.09 o 2 3 0 259.76 266.93 4.69 o 3 3 0 1377.01 1269.94 14.69 o 4 3 0 1893.41 1935.44 22.48 o 5 3 0 1048.20 1039.36 12.43 o 6 3 0 3451.87 3557.66 67.27 o 7 3 0 27.01 20.24 0.66 o 8 3 0 1162.93 1165.56 14.36 o 9 3 0 93.63 91.63 2.66 o 10 3 0 339.57 338.57 7.67 o -10 4 0 119.25 117.68 4.19 o -9 4 0 2894.25 2892.37 48.86 o -8 4 0 2087.24 2087.93 37.89 o -7 4 0 2.12 2.68 0.86 o -6 4 0 3778.29 4040.39 65.22 o -5 4 0 1552.85 1566.27 43.36 o -3 4 0 172.81 229.16 3.20 o -2 4 0 196.14 169.64 4.30 o 0 4 0 435.55 462.00 13.44 o 1 4 0 402.25 387.60 14.61 o 2 4 0 1050.95 908.53 10.99 o 3 4 0 238.07 215.26 3.04 o 5 4 0 96.76 104.20 2.58 o 6 4 0 133.35 140.81 2.21 o 7 4 0 1440.86 1418.95 17.07 o 8 4 0 1035.13 1090.72 19.85 o 9 4 0 77.21 80.01 1.80 o 10 4 0 1322.93 1280.12 19.55 o -10 5 0 26.61 27.68 2.57 o -9 5 0 1164.65 1181.75 21.40 o -8 5 0 275.32 264.92 5.41 o -7 5 0 10.64 13.32 1.56 o -6 5 0 441.44 394.28 13.05 o -5 5 0 1525.06 1529.54 32.03 o -4 5 0 5721.95 6014.77 123.76 o -3 5 0 1509.85 1492.26 53.83 o -2 5 0 1606.23 1687.07 25.01 o -1 5 0 45.27 38.37 0.77 o 0 5 0 2.34 4.14 0.33 o 3 5 0 4320.32 4228.43 91.65 o 4 5 0 0.99 3.60 0.33 o 5 5 0 137.25 166.27 2.48 o 6 5 0 791.11 806.23 10.22 o 7 5 0 63.31 67.75 1.33 o 8 5 0 51.29 48.44 1.16 o 9 5 0 2.93 3.70 0.88 o 10 5 0 2242.80 2124.37 26.98 o -10 6 0 1237.12 1191.66 87.51 o -9 6 0 806.67 744.13 20.70 o -8 6 0 1121.52 1213.22 50.55 o -7 6 0 1507.98 1529.20 44.77 o -6 6 0 11707.26 12620.89 484.56 o -5 6 0 1104.50 1120.48 47.43 o -4 6 0 1146.44 1072.32 12.82 o -3 6 0 465.62 469.57 6.52 o -2 6 0 8286.63 7397.85 227.98 o -1 6 0 1162.51 1138.06 38.52 o 0 6 0 7198.87 6296.10 105.24 o 1 6 0 11.07 11.53 0.70 o 3 6 0 286.07 243.25 3.83 o 4 6 0 128.99 161.32 2.58 o 5 6 0 476.50 479.07 10.47 o 6 6 0 182.89 227.32 4.06 o 7 6 0 726.01 771.38 15.16 o 8 6 0 629.96 651.95 9.14 o 9 6 0 404.52 380.42 6.45 o 10 6 0 7.28 6.62 1.30 o -9 7 0 141.77 132.40 3.81 o -8 7 0 1150.42 1149.64 19.77 o -7 7 0 96.03 104.25 3.20 o -6 7 0 1642.84 1660.02 19.94 o -5 7 0 134.46 132.74 2.36 o -4 7 0 1542.22 1623.00 19.39 o -3 7 0 939.48 1003.91 31.02 o -2 7 0 647.45 631.88 8.01 o -1 7 0 34.12 29.70 1.64 o 0 7 0 8.73 13.91 0.55 o 1 7 0 3933.67 3855.73 74.38 o 2 7 0 7250.14 6782.88 131.57 o 3 7 0 5650.54 5558.65 66.90 o 4 7 0 2770.94 2878.95 35.73 o 5 7 0 37.88 46.87 1.17 o 6 7 0 187.32 200.64 3.29 o 7 7 0 1293.44 1325.58 17.29 o 8 7 0 1768.40 1801.60 26.96 o 9 7 0 145.01 135.84 7.03 o -9 8 0 374.44 377.57 11.41 o -8 8 0 2424.64 2387.53 39.94 o -7 8 0 381.83 415.30 6.74 o -6 8 0 1710.09 1778.33 21.49 o -5 8 0 405.10 408.46 7.73 o -4 8 0 99.29 120.32 2.10 o -3 8 0 1976.17 2252.34 52.66 o -2 8 0 689.65 639.75 8.23 o -1 8 0 687.61 710.98 10.94 o 0 8 0 9749.86 9150.01 166.42 o 1 8 0 3663.97 3522.88 49.22 o 2 8 0 564.39 581.63 11.72 o 3 8 0 268.11 316.98 4.42 o 4 8 0 3097.30 3175.47 36.85 o 5 8 0 130.35 129.77 2.66 o 6 8 0 3801.07 3885.63 123.84 o 7 8 0 1113.76 1073.82 14.37 o 8 8 0 3507.78 3445.08 55.55 o 9 8 0 460.22 445.98 15.47 o -9 9 0 172.78 169.29 4.08 o -8 9 0 111.14 105.20 7.27 o -7 9 0 5431.59 5279.90 72.11 o -6 9 0 894.47 901.97 17.11 o -5 9 0 1392.38 1465.39 28.52 o -4 9 0 6.60 7.23 0.71 o -3 9 0 2312.26 2451.84 30.25 o -2 9 0 132.18 129.85 2.15 o -1 9 0 2153.36 2251.79 39.14 o 0 9 0 2635.02 2714.92 39.22 o 1 9 0 3.94 7.84 0.66 o 2 9 0 220.81 245.26 4.69 o 3 9 0 5092.01 5101.23 57.51 o 4 9 0 1005.32 1024.79 13.28 o 5 9 0 142.96 132.04 5.86 o 6 9 0 61.27 72.00 2.50 o 7 9 0 1510.58 1572.14 20.02 o 8 9 0 3819.01 3851.64 62.04 o 9 9 0 171.28 166.36 4.36 o -9 10 0 15.24 10.70 2.81 o -8 10 0 91.23 92.63 2.09 o -7 10 0 394.81 387.10 5.47 o -6 10 0 3960.52 4073.14 122.51 o -5 10 0 680.52 689.49 9.34 o -4 10 0 2894.60 3063.51 38.42 o -3 10 0 543.77 546.21 12.34 o -2 10 0 14921.86 15437.94 343.30 o -1 10 0 403.99 392.98 5.25 o 0 10 0 43.03 48.38 1.05 o 1 10 0 4555.41 4662.80 112.98 o 2 10 0 2769.51 2827.48 32.98 o 3 10 0 0.97 2.32 0.55 o 4 10 0 277.77 301.69 5.16 o 5 10 0 1189.06 1221.47 27.42 o 6 10 0 2211.63 2261.98 26.72 o 7 10 0 610.97 606.18 11.56 o 8 10 0 790.53 718.45 13.54 o 9 10 0 113.53 108.17 4.14 o -8 11 0 237.62 223.60 4.61 o -7 11 0 4292.48 4282.30 57.89 o -6 11 0 715.57 756.21 19.45 o -5 11 0 33.90 31.34 0.99 o -4 11 0 20.01 26.50 1.10 o -3 11 0 30.27 34.09 1.10 o -2 11 0 1258.68 1251.08 14.96 o -1 11 0 2110.51 2163.37 59.30 o 0 11 0 294.57 295.60 4.25 o 1 11 0 79.93 95.10 1.95 o 2 11 0 87.83 93.22 1.66 o 3 11 0 4789.81 4951.47 55.80 o 4 11 0 3598.26 3716.51 42.54 o 5 11 0 461.85 502.10 22.50 o 6 11 0 2605.42 2782.83 40.00 o 7 11 0 90.90 87.55 1.82 o 8 11 0 76.22 69.55 2.42 o -8 12 0 1112.60 1117.00 15.39 o -7 12 0 34.27 32.01 1.20 o -6 12 0 379.95 400.81 5.95 o -5 12 0 5742.96 5651.52 68.79 o -4 12 0 7726.89 7834.38 102.13 o -3 12 0 20.43 22.37 1.48 o -2 12 0 418.13 421.71 5.52 o -1 12 0 4.64 6.74 0.78 o 0 12 0 1561.91 1662.34 19.72 o 1 12 0 1060.85 1074.86 26.02 o 2 12 0 310.11 341.08 5.47 o 3 12 0 663.73 718.43 38.05 o 4 12 0 6606.44 6815.44 161.73 o 5 12 0 984.74 1009.49 23.44 o 6 12 0 16.66 14.88 0.82 o 7 12 0 44.82 44.19 1.64 o 8 12 0 285.20 264.83 5.63 o -7 13 0 13.16 16.20 1.80 o -6 13 0 665.50 686.24 14.06 o -5 13 0 154.38 162.49 4.53 o -4 13 0 882.97 857.92 10.94 o -3 13 0 30.88 34.85 1.25 o -2 13 0 684.03 680.06 15.94 o -1 13 0 1212.46 1272.68 15.57 o 0 13 0 13.15 13.45 0.82 o 1 13 0 85.42 84.12 1.69 o 2 13 0 505.54 492.21 6.46 o 3 13 0 215.77 244.18 3.65 o 4 13 0 1935.58 2108.41 40.63 o 5 13 0 1288.79 1313.41 16.07 o 6 13 0 100.03 104.49 4.77 o 7 13 0 17.11 16.61 1.01 o -7 14 0 23.31 20.22 2.19 o -6 14 0 2264.44 2204.90 25.73 o -5 14 0 122.59 115.84 2.15 o -4 14 0 426.83 447.54 8.44 o -3 14 0 626.12 661.11 8.79 o -2 14 0 1616.09 1706.19 18.99 o -1 14 0 153.58 153.90 2.76 o 0 14 0 2874.48 2869.73 33.47 o 1 14 0 217.69 205.24 3.31 o 2 14 0 1815.03 1828.43 21.71 o 3 14 0 1276.95 1299.51 18.36 o 4 14 0 52.63 46.18 1.56 o 5 14 0 935.70 964.14 33.05 o 6 14 0 2565.93 2527.80 29.93 o 7 14 0 234.22 227.64 3.70 o -6 15 0 188.43 174.59 3.15 o -5 15 0 2703.74 2680.68 42.89 o -4 15 0 5.61 2.30 0.86 o -3 15 0 1091.34 1120.13 14.35 o -2 15 0 96.08 105.95 2.11 o -1 15 0 86.41 91.36 1.71 o 0 15 0 50.74 51.60 2.73 o 1 15 0 1742.69 1787.58 30.78 o 2 15 0 1794.22 1785.88 21.32 o 3 15 0 532.45 564.38 7.78 o 4 15 0 261.92 259.65 3.81 o 5 15 0 1482.66 1424.24 17.29 o 6 15 0 2.66 2.33 1.17 o -5 16 0 768.64 744.14 10.26 o -4 16 0 3108.21 3214.79 119.07 o -3 16 0 365.25 384.80 5.52 o -2 16 0 2465.59 2536.72 33.75 o -1 16 0 129.24 131.91 2.62 o 0 16 0 6414.14 6671.76 74.58 o 1 16 0 129.89 119.82 2.15 o 2 16 0 126.52 129.80 2.53 o 3 16 0 452.62 455.76 15.86 o 4 16 0 1687.91 1742.79 20.76 o 5 16 0 253.81 253.02 4.61 o -5 17 0 1265.92 1228.36 16.25 o -4 17 0 1239.88 1245.40 22.27 o -3 17 0 4484.68 4402.07 104.85 o -2 17 0 69.40 63.15 1.60 o -1 17 0 112.67 111.03 2.15 o 0 17 0 167.77 162.17 2.71 o 1 17 0 1670.07 1607.05 19.04 o 2 17 0 350.45 338.16 5.07 o 3 17 0 295.87 294.99 4.29 o 4 17 0 153.09 156.40 2.76 o -3 18 0 2234.35 2203.73 25.86 o -2 18 0 1431.53 1440.70 17.07 o -1 18 0 42.08 38.69 1.49 o 0 18 0 23.80 26.15 1.35 o 1 18 0 190.61 186.75 6.02 o 2 18 0 882.96 829.15 10.48 o 3 18 0 96.39 94.07 3.98 o -1 19 0 5.09 6.74 1.13 o 0 19 0 384.20 374.88 7.97 o 1 19 0 341.95 329.63 5.13 o -1 -19 1 1840.98 1763.17 23.52 o 0 -19 1 117.65 125.26 3.44 o 1 -19 1 17.40 17.77 1.24 o -3 -18 1 19.07 16.84 1.46 o -2 -18 1 1435.77 1404.08 18.58 o -1 -18 1 2286.59 2269.85 26.44 o 0 -18 1 690.72 700.36 8.84 o 1 -18 1 317.56 316.04 4.64 o 2 -18 1 15.73 18.50 1.27 o 3 -18 1 213.51 224.23 4.22 o -5 -17 1 2110.27 2060.38 24.97 o -4 -17 1 270.61 275.99 8.67 o -3 -17 1 667.00 655.72 17.03 o -2 -17 1 186.20 179.47 4.06 o -1 -17 1 33.49 34.40 3.13 o 0 -17 1 1634.35 1645.18 19.71 o 1 -17 1 7748.99 7921.33 87.67 o 2 -17 1 5.20 6.50 0.86 o 3 -17 1 245.80 253.75 4.53 o 4 -17 1 352.41 366.15 5.12 o 5 -17 1 503.63 472.90 6.41 o -5 -16 1 1.72 2.41 1.09 o -4 -16 1 1.96 1.93 0.82 o -3 -16 1 147.36 155.74 2.82 o -2 -16 1 48.29 50.69 1.80 o -1 -16 1 1243.89 1213.99 17.66 o 0 -16 1 101.03 101.65 3.59 o 1 -16 1 168.02 165.08 5.00 o 2 -16 1 61.93 58.21 1.88 o 3 -16 1 293.92 287.58 4.08 o 4 -16 1 0.39 1.06 1.01 o 5 -16 1 2764.93 2651.45 33.44 o -6 -15 1 37.00 43.17 1.54 o -5 -15 1 1361.70 1373.01 24.69 o -4 -15 1 0.57 1.08 0.82 o -3 -15 1 153.75 153.62 2.89 o -2 -15 1 83.68 86.77 2.19 o -1 -15 1 4161.30 4203.10 62.97 o 0 -15 1 6406.88 6373.19 71.65 o 1 -15 1 2665.64 2717.20 33.72 o 2 -15 1 123.19 128.35 2.66 o 3 -15 1 896.16 947.55 11.71 o 4 -15 1 2793.75 2882.48 33.86 o 5 -15 1 1425.98 1389.69 17.68 o 6 -15 1 12.19 14.18 1.31 o -7 -14 1 27.43 21.88 1.88 o -6 -14 1 118.48 116.45 2.48 o -5 -14 1 570.98 614.92 11.95 o -4 -14 1 2597.08 2807.85 184.62 o -3 -14 1 2117.97 2133.06 39.92 o -2 -14 1 1214.98 1194.23 14.70 o -1 -14 1 64.71 77.58 1.88 o 0 -14 1 72.83 69.89 1.49 o 1 -14 1 885.31 918.46 15.78 o 2 -14 1 1386.30 1454.60 17.73 o 3 -14 1 562.09 543.89 9.77 o 4 -14 1 202.06 204.87 5.08 o 5 -14 1 3139.05 3136.84 57.99 o 6 -14 1 0.13 0.79 1.16 o 7 -14 1 246.68 237.46 3.70 o -7 -13 1 214.02 220.01 3.98 o -6 -13 1 185.56 178.63 5.94 o -5 -13 1 48.48 57.38 1.44 o -4 -13 1 744.66 766.25 12.81 o -3 -13 1 2819.34 2860.51 33.37 o -2 -13 1 0.93 3.35 0.71 o -1 -13 1 1990.74 1990.62 50.24 o 0 -13 1 3531.35 3492.44 40.11 o 1 -13 1 2701.78 2856.17 125.40 o 2 -13 1 5.60 5.06 0.82 o 3 -13 1 807.35 823.04 15.08 o 4 -13 1 807.92 807.66 10.38 o 5 -13 1 1835.02 1805.60 23.13 o 6 -13 1 320.51 295.60 7.19 o 7 -13 1 1969.34 1939.25 24.53 o -8 -12 1 392.62 377.63 5.79 o -7 -12 1 247.15 242.23 3.89 o -6 -12 1 8.28 6.69 0.88 o -5 -12 1 233.97 227.58 6.80 o -4 -12 1 4404.25 4503.38 51.16 o -3 -12 1 681.85 631.47 9.69 o -2 -12 1 323.45 320.40 16.09 o -1 -12 1 90.71 98.37 1.88 o 0 -12 1 1013.24 1013.33 12.65 o 1 -12 1 3983.44 4013.95 53.37 o 2 -12 1 1354.21 1372.57 16.45 o 3 -12 1 3992.14 4070.71 46.88 o 4 -12 1 243.90 256.13 3.69 o 5 -12 1 82.01 76.99 1.55 o 6 -12 1 353.24 349.95 5.02 o 7 -12 1 10.75 9.92 0.98 o 8 -12 1 415.73 404.50 8.98 o -8 -11 1 37.14 36.33 3.59 o -7 -11 1 473.07 458.31 7.68 o -6 -11 1 63.40 70.36 1.58 o -5 -11 1 11101.11 11707.88 327.44 o -4 -11 1 705.89 721.05 9.50 o -3 -11 1 1713.83 1683.91 21.14 o -2 -11 1 993.60 1012.07 43.21 o -1 -11 1 142.31 135.37 2.66 o 0 -11 1 1582.72 1555.81 18.45 o 1 -11 1 473.74 479.33 6.30 o 2 -11 1 4485.74 4446.31 50.88 o 3 -11 1 2237.72 2252.12 26.63 o 4 -11 1 74.13 87.66 1.91 o 5 -11 1 57.26 61.98 2.50 o 6 -11 1 162.20 168.19 2.89 o 7 -11 1 68.35 71.58 3.52 o 8 -11 1 32.58 28.69 1.16 o -9 -10 1 157.37 150.39 12.58 o -8 -10 1 1138.30 1123.45 38.83 o -7 -10 1 0.55 1.18 1.02 o -6 -10 1 117.82 128.17 4.61 o -5 -10 1 74.90 85.31 1.91 o -4 -10 1 733.79 801.84 13.05 o -3 -10 1 2243.27 2193.22 25.24 o -2 -10 1 13.53 13.27 0.63 o -1 -10 1 4072.59 3874.83 55.09 o 0 -10 1 264.11 263.27 3.64 o 1 -10 1 7752.39 7603.50 97.39 o 2 -10 1 86.59 81.80 1.49 o 3 -10 1 617.28 647.46 11.64 o 4 -10 1 0.63 2.95 0.75 o 5 -10 1 153.11 137.38 3.52 o 6 -10 1 0.86 0.60 0.71 o 7 -10 1 760.60 791.25 23.99 o 8 -10 1 15.29 21.62 1.17 o 9 -10 1 313.36 278.95 6.02 o -9 -9 1 222.57 232.40 4.06 o -8 -9 1 202.34 186.81 3.83 o -7 -9 1 7446.80 7653.00 90.19 o -6 -9 1 1745.20 1764.49 22.47 o -5 -9 1 0.98 5.10 0.78 o -4 -9 1 250.45 242.37 3.37 o -3 -9 1 7319.62 7554.03 170.32 o -2 -9 1 527.65 499.64 7.34 o -1 -9 1 5578.84 5779.46 129.85 o 0 -9 1 817.42 838.57 10.22 o 1 -9 1 11068.88 10778.07 431.05 o 2 -9 1 4968.85 4985.04 56.02 o 3 -9 1 2819.18 2874.03 41.76 o 4 -9 1 21.74 15.78 0.71 o 5 -9 1 2934.14 3047.23 38.67 o 6 -9 1 1456.75 1438.84 17.18 o 7 -9 1 6224.54 6240.80 74.67 o 8 -9 1 811.64 807.46 14.55 o 9 -9 1 809.83 779.90 14.63 o -9 -8 1 51.69 48.42 2.11 o -8 -8 1 2432.70 2445.67 56.57 o -7 -8 1 12.67 12.06 0.71 o -6 -8 1 1013.48 1062.86 13.09 o -5 -8 1 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