# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' absx in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 963.80 _exptl_crystal_F_000 3136.00 _reflns_d_resolution_high 0.7570 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' _cell_length_a 11.3876 _cell_length_b 24.2828 _cell_length_c 23.1023 _cell_angle_alpha 90.000 _cell_angle_beta 97.669 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 0 0 -30 4790.48 4587.24 1081.54 o 0 2 -30 792.99 242.42 745.89 o 1 3 -30 1352.12 1603.67 839.13 o 0 4 -30 6690.10 8083.62 1361.25 o 1 5 -30 10684.77 10405.21 1473.14 o 3 5 -30 9313.05 9388.93 1594.35 o -1 1 -29 10031.51 10533.43 1044.57 o 1 1 -29 1221.97 1622.32 801.84 o -2 2 -29 16086.96 15244.99 1319.78 o 0 2 -29 4556.50 4685.60 717.80 o -1 3 -29 6408.93 6408.41 847.00 o 1 3 -29 4514.94 5258.55 1062.90 o -2 4 -29 1423.83 1626.98 632.91 o 0 4 -29 709.15 680.63 783.19 o 2 4 -29 209.36 270.39 661.98 o -1 5 -29 1743.67 1595.06 594.64 o 1 5 -29 3474.42 2980.77 707.13 o 3 5 -29 1778.42 1538.40 932.37 o 0 6 -29 4334.61 5123.30 845.58 o 2 6 -29 9537.84 9007.96 1023.36 o -1 7 -29 6204.34 6244.95 983.65 o 1 7 -29 6820.24 6668.09 939.87 o 3 7 -29 13090.51 14005.10 1249.11 o 0 8 -29 4935.04 4875.11 868.17 o 2 8 -29 6706.84 7635.79 972.47 o 1 9 -29 885.23 1295.71 655.73 o 3 9 -29 175.49 -460.95 536.28 o -4 0 -28 4579.16 5398.40 1202.75 o -2 0 -28 36651.02 37397.21 3020.87 o 0 0 -28 5100.98 5398.40 1053.57 o -3 1 -28 10092.60 9522.99 1027.47 o -1 1 -28 10131.91 9692.60 981.73 o 1 1 -28 1302.51 966.85 481.14 o -4 2 -28 1094.61 1230.19 635.57 o -2 2 -28 1734.97 1811.12 619.62 o 0 2 -28 359.42 159.83 460.93 o 2 2 -28 627.40 839.13 661.98 o -3 3 -28 5931.59 4850.93 811.07 o -1 3 -28 7058.91 8028.14 882.77 o 1 3 -28 1099.33 1398.55 745.89 o -2 4 -28 15674.49 15662.62 1298.33 o 0 4 -28 5092.27 5312.70 760.42 o 2 4 -28 5486.57 6668.66 841.24 o -3 5 -28 10729.18 10441.81 1087.28 o -1 5 -28 9526.55 11233.20 1038.35 o 1 5 -28 7596.99 7968.41 946.18 o 3 5 -28 6867.91 7096.63 874.54 o -2 6 -28 1063.27 1450.88 613.03 o 0 6 -28 2204.65 2390.17 693.65 o 2 6 -28 1997.91 2028.09 633.98 o -3 7 -28 79.73 -130.53 792.51 o -1 7 -28 1359.57 555.77 468.00 o 1 7 -28 1594.55 1800.45 653.98 o 3 7 -28 1511.40 1767.24 630.46 o -2 8 -28 5166.14 5650.91 895.85 o 0 8 -28 9283.93 10355.75 1091.49 o 2 8 -28 6687.30 6060.87 869.43 o -1 9 -28 6603.20 6574.12 968.68 o 1 9 -28 18961.56 19513.73 1512.95 o 3 9 -28 8996.80 9387.68 1040.46 o 0 10 -28 2353.63 2243.98 707.55 o 2 10 -28 6977.76 7354.23 1118.84 o 4 10 -28 8799.78 8037.00 1342.61 o -1 11 -28 1023.34 1108.03 548.39 o 1 11 -28 541.16 327.54 494.58 o 3 11 -28 2457.47 1887.52 703.95 o 0 12 -28 3466.91 3034.33 656.12 o 2 12 -28 5155.40 5052.27 888.20 o -5 1 -27 4052.95 3466.97 794.41 o -3 1 -27 11781.54 11332.10 1128.93 o -1 1 -27 2680.05 2443.41 606.11 o 1 1 -27 199.84 90.13 415.19 o -4 2 -27 21851.41 22656.84 1626.47 o -2 2 -27 19612.28 19657.44 1449.70 o 0 2 -27 1902.35 1880.39 533.90 o 2 2 -27 21913.69 22050.46 1967.29 o 8 2 -27 6332.23 6992.75 1333.28 o -5 3 -27 8794.90 7722.16 991.42 o -3 3 -27 13680.29 12853.97 1186.65 o -1 3 -27 11094.76 12220.73 1077.19 o 1 3 -27 6070.58 5933.04 711.93 o 3 3 -27 10652.87 11120.96 1045.21 o -4 4 -27 3145.73 2631.28 705.34 o -2 4 -27 1531.21 1757.14 577.36 o 0 4 -27 1013.95 653.20 414.53 o 2 4 -27 1004.76 1454.55 561.37 o 4 4 -27 3739.29 4829.66 1137.49 o 8 4 -27 3063.64 3822.70 1137.49 o -3 5 -27 3143.80 3289.38 715.12 o -1 5 -27 389.92 358.18 417.12 o 1 5 -27 2677.82 2562.83 646.32 o 3 5 -27 3147.33 2831.90 638.40 o -4 6 -27 8383.37 7332.30 953.51 o -2 6 -27 5595.96 5461.76 680.90 o 0 6 -27 5806.76 6268.41 663.01 o 2 6 -27 16538.83 18147.63 1352.71 o 4 6 -27 12116.26 12208.21 1100.49 o 8 6 -27 14317.06 13398.10 1780.82 o -3 7 -27 13982.65 13836.72 1365.92 o -1 7 -27 7130.68 7450.49 742.01 o 1 7 -27 25531.19 25155.05 1710.33 o 3 7 -27 21653.15 21876.93 1565.92 o -4 8 -27 9154.94 8475.21 1473.14 o -2 8 -27 3549.25 3767.56 761.70 o 0 8 -27 9562.43 7319.03 942.20 o 2 8 -27 10974.29 10740.56 1086.80 o 4 8 -27 3546.27 3671.69 720.82 o -3 9 -27 525.57 37.52 476.82 o -1 9 -27 785.96 718.71 582.73 o 1 9 -27 44.29 74.06 517.49 o 3 9 -27 3947.30 4935.09 800.36 o -2 10 -27 4757.65 4345.23 695.67 o 0 10 -27 1588.15 1826.76 674.58 o 2 10 -27 8062.13 7679.94 948.82 o 4 10 -27 5784.48 5411.69 826.54 o -1 11 -27 13550.97 12570.54 1036.54 o 1 11 -27 8971.88 9141.45 854.29 o 3 11 -27 9134.11 9555.22 1052.63 o 5 11 -27 13507.06 12829.36 1668.94 o -2 12 -27 11070.98 10474.08 957.82 o 0 12 -27 19528.01 19183.69 1279.71 o 2 12 -27 8094.18 7613.73 824.86 o 4 12 -27 12345.30 13202.35 1272.85 o -1 13 -27 2065.02 2138.86 605.51 o 1 13 -27 1997.17 2124.20 595.98 o 3 13 -27 6781.90 7194.57 964.85 o 5 13 -27 1110.97 1305.31 895.07 o 0 14 -27 2345.65 2152.10 601.05 o 2 14 -27 2652.63 2593.10 736.19 o 4 14 -27 1376.06 1375.85 668.82 o -6 0 -26 9563.72 11952.94 1687.58 o -4 0 -26 10988.26 12092.79 1557.05 o -2 0 -26 21028.91 22022.49 1995.26 o 0 0 -26 3783.08 3626.91 857.78 o 2 0 -26 17097.72 16176.56 1724.88 o 8 0 -26 7183.55 6806.27 1268.02 o -5 1 -26 11557.93 12807.77 1221.89 o -3 1 -26 6653.53 6583.58 824.02 o -1 1 -26 13472.00 13666.97 1715.55 o 1 1 -26 11539.01 10764.55 931.47 o 3 1 -26 15914.55 15346.75 1603.67 o 7 1 -26 4128.63 4394.56 780.73 o 9 1 -26 2369.96 1719.84 684.96 o -6 2 -26 111.75 -41.96 580.17 o -4 2 -26 2721.50 3000.06 681.19 o -2 2 -26 687.14 777.70 504.06 o 0 2 -26 1276.80 1011.62 474.68 o 2 2 -26 1965.95 2237.49 497.46 o 4 2 -26 2056.07 1939.32 857.78 o 8 2 -26 994.28 1330.30 648.16 o -5 3 -26 1822.67 1344.18 625.38 o -3 3 -26 2587.57 3174.01 668.56 o -1 3 -26 4733.95 4359.93 659.18 o 1 3 -26 4584.84 4614.70 558.07 o 3 3 -26 1371.13 1768.31 535.01 o 7 3 -26 1558.17 1426.52 923.04 o 9 3 -26 4724.73 4457.36 842.86 o -4 4 -26 15598.01 15231.71 1311.92 o -2 4 -26 3926.77 4062.19 659.61 o 0 4 -26 12827.17 12993.96 901.13 o 2 4 -26 22792.65 22282.45 1524.38 o 4 4 -26 19623.08 21267.28 2284.30 o 8 4 -26 7026.06 6915.70 916.12 o -5 5 -26 18983.87 19222.40 1522.56 o -3 5 -26 7940.03 7734.39 886.28 o -1 5 -26 5417.96 5263.73 608.18 o 1 5 -26 24185.46 24543.22 1292.46 o 3 5 -26 14677.27 15374.15 1241.21 o 7 5 -26 17078.19 15868.88 1799.47 o 9 5 -26 1942.57 2030.63 730.38 o -4 6 -26 5693.65 5381.07 885.75 o -2 6 -26 3795.71 3977.58 579.75 o 0 6 -26 4547.47 4505.03 578.14 o 2 6 -26 1361.93 1478.50 764.54 o 4 6 -26 6348.46 5859.39 772.87 o 8 6 -26 2753.45 2517.39 1006.96 o -5 7 -26 2554.54 2517.39 1053.57 o -3 7 -26 1626.84 1418.18 494.82 o -1 7 -26 2071.29 1764.45 479.62 o 1 7 -26 4379.58 3929.21 705.06 o 3 7 -26 908.81 1317.84 548.69 o 7 7 -26 1290.18 960.34 876.42 o -4 8 -26 3989.26 3914.17 817.43 o -2 8 -26 3510.88 3153.73 727.45 o 0 8 -26 15632.32 16830.97 1350.49 o 2 8 -26 12860.33 13348.81 1487.12 o 4 8 -26 3960.38 4588.75 731.27 o 8 8 -26 7353.38 7654.73 1370.58 o -3 9 -26 7373.93 7105.80 798.11 o -1 9 -26 14982.76 14384.57 1283.33 o 1 9 -26 19272.34 18923.99 1473.22 o 3 9 -26 7813.27 8649.08 953.51 o 5 9 -26 14620.45 14638.15 1678.26 o -4 10 -26 10748.61 9454.55 915.87 o -2 10 -26 1126.52 745.89 495.74 o 0 10 -26 11540.46 11745.85 1155.90 o 2 10 -26 18649.53 19906.51 1522.39 o 4 10 -26 9686.92 8472.44 971.71 o -3 11 -26 1203.65 909.24 523.82 o -1 11 -26 690.61 773.05 488.06 o 1 11 -26 25.40 -97.97 428.50 o 3 11 -26 1976.94 2279.77 664.31 o 5 11 -26 827.88 1062.90 792.51 o -2 12 -26 3069.38 3202.91 641.62 o 0 12 -26 10297.58 10053.13 909.12 o 2 12 -26 7700.34 7656.31 784.31 o 4 12 -26 2435.59 1972.05 659.18 o 6 12 -26 10205.05 11579.99 1547.73 o -3 13 -26 7617.55 5537.77 769.66 o -1 13 -26 13137.82 12307.68 1019.69 o 1 13 -26 10050.05 11000.19 945.39 o 3 13 -26 18798.73 19062.20 1485.61 o 5 13 -26 14179.40 16185.88 1920.67 o -2 14 -26 24322.55 23990.35 1488.42 o 0 14 -26 8251.67 7436.86 841.33 o 2 14 -26 4498.67 4340.29 686.71 o 4 14 -26 19627.96 18587.90 1537.61 o 6 14 -26 17858.85 18600.71 2023.23 o -1 15 -26 5064.75 5144.89 738.25 o 1 15 -26 3262.32 3370.13 646.11 o 3 15 -26 6623.67 6934.01 978.88 o 5 15 -26 3473.21 2619.95 1025.60 o 0 16 -26 1868.36 1581.79 577.66 o 2 16 -26 14.48 -259.47 579.16 o 4 16 -26 100.28 38.54 616.40 o -5 1 -25 6898.56 7416.85 1114.18 o -3 1 -25 8999.79 7967.45 869.95 o -1 1 -25 7376.51 7477.99 955.68 o 1 1 -25 6220.93 6481.96 698.84 o 3 1 -25 12480.45 12325.88 1268.02 o 5 1 -25 13373.24 12055.50 1585.02 o 7 1 -25 4482.89 3468.34 702.11 o 9 1 -25 710.71 267.37 580.06 o -6 2 -25 10840.55 11733.82 1180.06 o -4 2 -25 7914.24 8394.08 925.85 o -2 2 -25 11729.96 11410.00 1005.26 o 0 2 -25 4240.11 4430.36 642.57 o 2 2 -25 30358.66 29162.66 1427.09 o 4 2 -25 27000.65 27924.37 2582.65 o 6 2 -25 14538.34 12941.38 1612.99 o 8 2 -25 3575.96 4210.94 773.86 o 10 2 -25 4144.02 4260.60 789.08 o -5 3 -25 9217.11 10243.40 1104.85 o -3 3 -25 8225.80 7879.77 879.98 o -1 3 -25 10172.01 9760.21 962.28 o 1 3 -25 4586.79 4156.50 522.19 o 3 3 -25 26072.61 26327.75 1592.92 o 5 3 -25 30243.25 29574.66 2582.65 o 7 3 -25 7752.06 7317.23 932.87 o 9 3 -25 4155.82 3930.64 761.70 o -6 4 -25 5454.67 5990.85 899.90 o -4 4 -25 2207.66 2620.34 623.00 o -2 4 -25 512.27 624.49 464.48 o 0 4 -25 3909.70 4237.78 542.92 o 2 4 -25 5963.68 6380.04 761.95 o 4 4 -25 2642.29 2396.43 546.30 o 6 4 -25 3155.34 3953.23 1016.28 o 8 4 -25 300.75 -61.81 556.21 o -5 5 -25 1768.85 1743.19 645.19 o -3 5 -25 2183.43 2104.56 590.61 o -1 5 -25 5221.39 5218.17 586.46 o 1 5 -25 242.00 421.52 351.50 o 3 5 -25 4885.10 5870.13 752.69 o 5 5 -25 1734.44 1930.00 885.75 o 7 5 -25 1052.87 1466.92 620.91 o 9 5 -25 3913.08 4744.46 992.97 o -6 6 -25 10131.12 11592.10 1206.00 o -4 6 -25 8772.70 8341.03 977.02 o -2 6 -25 7786.73 7583.24 714.23 o 0 6 -25 15435.25 14840.00 978.08 o 2 6 -25 12565.99 13258.40 1117.70 o 4 6 -25 21937.20 23829.32 1547.71 o 6 6 -25 14670.51 12531.00 1575.70 o 8 6 -25 10487.62 9917.06 1053.70 o -5 7 -25 14072.62 13631.20 1818.11 o -3 7 -25 3097.52 2918.93 535.75 o -1 7 -25 9818.79 10129.32 803.62 o 1 7 -25 48321.55 47521.90 2126.18 o 3 7 -25 17165.12 16776.97 1302.10 o 5 7 -25 9641.08 8251.44 1184.11 o 7 7 -25 20606.46 21817.37 2041.88 o 9 7 -25 5872.85 6254.09 894.52 o -6 8 -25 9501.39 8450.42 1065.84 o -4 8 -25 4583.46 4522.58 803.03 o -2 8 -25 565.45 610.50 537.04 o 0 8 -25 13613.81 13320.75 1173.71 o 2 8 -25 13325.38 13639.87 1173.45 o 4 8 -25 4290.54 5348.57 753.97 o 6 8 -25 6733.43 5920.53 1202.75 o 8 8 -25 14772.52 13612.55 1668.94 o -5 9 -25 845.59 1006.14 513.93 o -3 9 -25 193.51 527.83 560.27 o -1 9 -25 927.62 651.96 624.69 o 1 9 -25 3798.31 3552.83 699.27 o 3 9 -25 1543.26 778.20 510.49 o 5 9 -25 2315.69 2964.92 829.81 o 7 9 -25 2484.64 2461.45 997.63 o 9 9 -25 1074.94 1156.13 904.40 o -4 10 -25 6371.53 6661.28 771.24 o -2 10 -25 1896.05 1905.89 523.82 o 0 10 -25 7577.81 7798.22 929.94 o 2 10 -25 14966.74 14210.48 1215.29 o 4 10 -25 6466.34 6018.31 1002.29 o 6 10 -25 7733.64 9724.58 1389.23 o 8 10 -25 6313.57 6666.42 1258.69 o -5 11 -25 9094.91 8491.04 891.25 o -3 11 -25 8116.19 8852.01 853.25 o -1 11 -25 12030.33 12647.61 990.21 o 1 11 -25 7815.04 7639.64 774.12 o 3 11 -25 26789.47 24894.79 1434.23 o 5 11 -25 12915.39 11757.14 1603.67 o 7 11 -25 8937.45 8139.56 1389.23 o -4 12 -25 10790.74 9856.44 927.54 o -2 12 -25 8803.35 8126.36 825.19 o 0 12 -25 6225.82 6731.24 732.23 o 2 12 -25 13355.25 13492.16 1036.68 o 4 12 -25 15279.11 15139.97 1275.75 o 6 12 -25 12033.92 14684.77 1687.58 o 8 12 -25 5701.11 5389.08 1295.99 o -3 13 -25 2109.22 1768.76 566.69 o -1 13 -25 1455.34 1584.12 542.83 o 1 13 -25 1908.11 1759.09 534.20 o 3 13 -25 2282.75 2819.95 712.03 o 5 13 -25 3132.42 1985.94 904.40 o -2 14 -25 2324.13 2315.84 599.81 o 0 14 -25 2642.43 2509.55 769.51 o 2 14 -25 4642.99 3934.18 640.35 o 4 14 -25 2182.79 1983.69 673.78 o 6 14 -25 3760.35 3785.41 1072.22 o -3 15 -25 11996.88 12558.97 1044.72 o -1 15 -25 14826.90 15053.85 1140.06 o 1 15 -25 9369.88 8999.08 874.96 o 3 15 -25 7739.05 7490.16 991.64 o 5 15 -25 10717.71 11067.19 1640.96 o -2 16 -25 15126.53 15255.92 1159.09 o 0 16 -25 14421.20 15213.09 1128.91 o 2 16 -25 8530.34 8786.47 873.17 o 4 16 -25 11263.87 10685.73 1181.75 o -1 17 -25 6135.41 6032.62 805.08 o 1 17 -25 251.34 181.99 490.34 o 3 17 -25 4471.37 5910.88 927.85 o 0 18 -25 2580.11 2646.55 657.69 o 2 18 -25 266.81 424.82 642.78 o -6 0 -24 4641.20 4531.30 1118.84 o -4 0 -24 24142.21 21994.52 2237.68 o -2 0 -24 31346.98 30497.70 2526.71 o 0 0 -24 3821.95 3813.38 792.51 o 2 0 -24 58244.06 59289.17 4214.30 o 4 0 -24 48568.19 48883.97 3673.52 o 6 0 -24 5668.25 5799.32 1109.52 o 8 0 -24 2685.03 2554.68 932.37 o 10 0 -24 18950.62 17873.46 1864.73 o -7 1 -24 6095.28 6383.12 949.09 o -5 1 -24 4368.12 3380.65 698.47 o -3 1 -24 5592.32 5389.15 737.60 o -1 1 -24 7452.48 8127.70 794.41 o 1 1 -24 17886.59 18202.25 1175.14 o 3 1 -24 14794.33 14210.48 873.58 o 5 1 -24 4649.32 4605.59 718.26 o 7 1 -24 2397.01 1868.11 599.51 o 9 1 -24 5047.98 5085.83 778.73 o -6 2 -24 227.11 10.02 527.30 o -4 2 -24 2265.11 2107.25 579.72 o -2 2 -24 2229.72 2332.95 550.23 o 0 2 -24 5409.13 5520.29 565.09 o 2 2 -24 2074.99 2279.13 405.30 o 4 2 -24 3305.95 3424.05 481.62 o 6 2 -24 4556.27 4547.91 755.22 o 8 2 -24 1719.43 1437.63 603.22 o 10 2 -24 833.55 461.62 606.11 o -7 3 -24 2734.82 2070.94 707.60 o -5 3 -24 4566.19 4555.70 777.62 o -3 3 -24 5327.99 5518.12 751.58 o -1 3 -24 1273.90 1462.89 403.89 o 1 3 -24 1824.50 2050.42 408.70 o 3 3 -24 10204.24 10315.05 944.49 o 5 3 -24 5794.85 5777.12 634.88 o 7 3 -24 971.99 944.08 566.52 o 9 3 -24 2588.69 2298.60 665.48 o -6 4 -24 19787.31 19404.30 1552.10 o -4 4 -24 5783.27 5334.90 768.32 o -2 4 -24 4689.37 4692.33 568.22 o 0 4 -24 29982.31 31809.76 1507.55 o 2 4 -24 32405.88 32259.28 1528.99 o 4 4 -24 11147.03 9824.04 773.75 o 6 4 -24 5266.66 5304.35 783.22 o 8 4 -24 3552.45 3696.76 721.89 o 10 4 -24 10591.81 10541.27 1059.91 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