# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' j8 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 806.82 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.7861 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' _cell_length_a 24.2542 _cell_length_b 6.7855 _cell_length_c 20.2586 _cell_angle_alpha 90.000 _cell_angle_beta 116.549 _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 2 0 0 102020.14 101130.56 2538.98 o 4 0 0 407400.22 392968.09 9597.21 o 6 0 0 433813.63 425191.28 10397.28 o 8 0 0 40164.92 40576.18 1140.04 o 10 0 0 230642.91 228950.80 5704.44 o 12 0 0 179424.41 184563.05 4680.23 o 14 0 0 732.76 215.64 270.67 o 16 0 0 85234.85 84673.14 2347.57 o 18 0 0 24583.06 25367.25 995.81 o 20 0 0 20883.55 21488.65 1617.79 o 22 0 0 51093.55 53481.41 2874.71 o 24 0 0 3581.07 4088.41 1186.33 o 26 0 0 10235.24 12200.41 1601.94 o 1 1 0 185173.56 215607.09 2943.24 o 3 1 0 1134.01 1285.18 74.96 o 5 1 0 254645.03 267490.16 3904.87 o 7 1 0 61611.62 60277.98 2409.73 o 9 1 0 26946.04 26195.10 566.71 o 11 1 0 184711.28 177989.05 2873.18 o 13 1 0 22342.81 22171.43 657.57 o 15 1 0 36861.64 36717.94 1201.33 o 17 1 0 79887.32 78909.55 1914.86 o 19 1 0 72.68 48.48 273.46 o 21 1 0 36107.63 37442.40 1625.27 o 23 1 0 24753.20 25676.29 1369.20 o 25 1 0 739.35 2003.50 795.16 o 27 1 0 17429.77 18145.39 1315.14 o 0 2 0 81855.20 88585.41 1656.98 o 2 2 0 2069.91 2305.38 97.80 o 4 2 0 8120.18 7597.33 236.51 o 6 2 0 121953.98 128284.49 2139.61 o 8 2 0 5205.19 5220.75 196.04 o 10 2 0 81603.71 80056.70 1951.89 o 12 2 0 45023.72 42627.25 923.68 o 14 2 0 2829.57 2790.33 263.00 o 16 2 0 56212.13 55441.68 1242.76 o 18 2 0 22323.95 22401.90 872.26 o 20 2 0 7116.23 7098.74 595.40 o 22 2 0 30351.09 29992.96 1123.06 o 24 2 0 817.48 335.38 689.90 o 26 2 0 5487.41 6279.65 981.55 o 1 3 0 14096.67 14470.92 314.17 o 3 3 0 7694.19 8814.89 265.07 o 5 3 0 81978.77 88717.48 1526.88 o 7 3 0 3267.16 3277.68 192.91 o 9 3 0 9590.55 6816.13 4329.71 o 11 3 0 35070.07 34662.39 781.61 o 13 3 0 590.26 1037.70 236.00 o 15 3 0 18183.56 16591.76 641.68 o 17 3 0 21238.74 20034.60 628.80 o 19 3 0 191.94 33.93 518.65 o 21 3 0 4436.34 4124.21 564.09 o 23 3 0 6195.47 6777.55 937.47 o 25 3 0 34.12 647.88 741.26 o 0 4 0 2036.45 2104.70 277.25 o 2 4 0 150.88 89.13 143.90 o 4 4 0 305.56 371.19 159.09 o 6 4 0 12696.07 13659.16 464.69 o 8 4 0 189.71 268.30 230.16 o 10 4 0 975.09 1165.30 378.90 o 12 4 0 72.63 166.36 315.16 o 14 4 0 4.77 -107.87 248.50 o 16 4 0 544.41 -11.84 392.11 o 18 4 0 123.27 94.28 423.89 o 20 4 0 71.13 385.91 469.68 o 22 4 0 699.58 1532.10 841.67 o 24 4 0 33.48 347.18 1241.79 o 1 5 0 4966.20 5395.53 310.62 o 3 5 0 1446.78 2043.16 260.30 o 5 5 0 1230.95 1279.87 269.06 o 7 5 0 2463.47 2553.21 304.64 o 9 5 0 873.93 1315.59 304.77 o 11 5 0 1443.86 628.94 627.69 o 13 5 0 431.40 309.27 381.01 o 15 5 0 994.13 839.13 413.91 o 17 5 0 1096.93 1211.96 589.72 o 19 5 0 1.92 53.44 603.38 o 21 5 0 709.70 -473.96 1124.39 o 0 6 0 6694.77 7493.91 732.90 o 2 6 0 2343.33 2466.59 286.13 o 4 6 0 6839.44 7513.08 403.42 o 6 6 0 11950.83 11449.53 511.07 o 8 6 0 6.60 70.61 456.35 o 10 6 0 10191.88 10583.49 788.15 o 12 6 0 2225.64 1434.32 1331.11 o 14 6 0 782.38 380.03 564.66 o 16 6 0 3832.12 4104.08 702.98 o 18 6 0 3411.09 3041.82 1223.79 o 1 7 0 14600.02 15300.69 1054.36 o 3 7 0 1282.46 1142.72 429.06 o 5 7 0 14482.17 14825.96 1090.12 o 7 7 0 8389.94 8459.83 655.28 o 9 7 0 3495.06 3740.48 579.00 o 11 7 0 12401.39 12011.91 1063.52 o 13 7 0 987.32 565.34 573.72 o 15 7 0 4683.66 3208.53 875.16 o 0 8 0 10761.34 11901.48 1473.73 o 2 8 0 3757.21 3680.04 816.47 o 4 8 0 5628.14 5718.51 1194.97 o 6 8 0 13437.02 12766.37 1134.73 o 8 8 0 403.81 474.80 775.47 o -27 1 1 10.14 -543.27 755.31 o -25 1 1 2941.93 4042.29 1044.79 o -23 1 1 833.34 805.21 755.59 o -21 1 1 451.33 643.70 619.79 o -19 1 1 4667.15 4784.62 356.20 o -17 1 1 3137.44 3342.53 298.54 o -15 1 1 3745.25 4108.18 286.74 o -13 1 1 11299.97 10236.26 557.66 o -11 1 1 6607.08 6736.13 239.77 o -9 1 1 480.59 547.34 104.52 o -7 1 1 50941.28 50908.17 1319.84 o -5 1 1 19468.05 20257.30 415.76 o -3 1 1 16786.01 18024.62 299.57 o -1 1 1 95531.73 112150.57 1671.81 o 1 1 1 4921.21 5506.00 121.49 o 3 1 1 65131.80 69739.13 1076.68 o 5 1 1 428.25 440.34 82.93 o 7 1 1 16226.17 16419.32 463.41 o 9 1 1 9314.81 9269.88 347.64 o 11 1 1 1653.19 1908.92 499.17 o 13 1 1 6060.80 5817.21 367.65 o 15 1 1 4396.25 4376.08 341.94 o 17 1 1 398.59 590.46 253.04 o 19 1 1 3985.47 4794.00 474.62 o 21 1 1 3092.53 1943.21 726.03 o 23 1 1 70.15 1054.96 719.85 o 25 1 1 1413.06 2203.83 840.32 o -26 2 1 1655.07 2125.91 813.90 o -24 2 1 13684.30 15096.56 1127.88 o -22 2 1 1603.19 2126.59 488.06 o -20 2 1 8511.85 8788.10 619.95 o -18 2 1 36606.77 34425.16 1088.87 o -16 2 1 5433.10 5809.36 310.44 o -14 2 1 66845.97 63632.81 1470.94 o -12 2 1 49055.75 46707.31 1209.13 o -10 2 1 1121.25 1096.32 163.02 o -8 2 1 45626.79 41931.28 1542.21 o -6 2 1 80534.40 87404.02 1256.69 o -4 2 1 9933.46 10071.02 233.34 o -2 2 1 91217.14 102494.20 1348.88 o 0 2 1 14287.31 16092.99 354.81 o 2 2 1 17101.90 18144.40 294.97 o 4 2 1 52367.57 55527.36 889.76 o 6 2 1 6670.32 7497.09 399.23 o 8 2 1 49584.30 46422.34 1435.50 o 10 2 1 29266.69 28974.79 774.20 o 12 2 1 224.16 192.03 170.21 o 14 2 1 61146.61 53353.45 4578.46 o 16 2 1 11810.41 12344.31 942.56 o 18 2 1 16767.70 16488.98 1028.65 o 20 2 1 23150.31 23356.62 981.13 o 22 2 1 2577.33 2828.86 725.51 o 24 2 1 5558.31 6072.70 692.72 o -25 3 1 17784.55 21647.85 1706.39 o -23 3 1 13401.34 13506.12 1068.37 o -21 3 1 2229.34 1721.65 491.42 o -19 3 1 45713.99 41795.11 1259.89 o -17 3 1 22050.60 21204.82 687.23 o -15 3 1 21721.63 20624.89 598.80 o -13 3 1 75260.72 71058.17 1424.82 o -11 3 1 3557.30 3503.96 248.24 o -9 3 1 59782.62 61584.25 1580.02 o -7 3 1 59127.78 58069.50 1190.20 o -5 3 1 9484.24 10411.76 448.98 o -3 3 1 64906.48 67980.16 1087.49 o -1 3 1 32323.68 34853.68 603.28 o 1 3 1 11103.70 11838.48 277.06 o 3 3 1 161035.45 176929.94 2920.20 o 5 3 1 13907.24 14264.62 354.90 o 7 3 1 57624.55 61202.42 2302.75 o 9 3 1 94269.70 91803.07 3643.14 o 11 3 1 9452.55 8838.16 386.32 o 13 3 1 49660.36 41772.11 7293.09 o 15 3 1 46925.59 45390.56 1156.62 o 17 3 1 569.36 493.31 410.85 o 19 3 1 30469.00 29472.34 1064.29 o 21 3 1 13233.98 13614.40 799.06 o 23 3 1 3839.34 4881.56 656.61 o -24 4 1 19956.88 20820.15 1318.38 o -22 4 1 2630.67 3012.82 1025.70 o -20 4 1 19272.66 18376.04 859.11 o -18 4 1 32863.73 30754.59 1556.34 o -16 4 1 22.81 -132.15 263.07 o -14 4 1 53974.96 49929.77 1742.37 o -12 4 1 38981.92 36765.68 1200.09 o -10 4 1 6565.83 6742.14 379.19 o -8 4 1 110361.78 109091.65 5101.51 o -6 4 1 54320.47 56484.63 1376.35 o -4 4 1 49259.08 50896.59 1083.57 o -2 4 1 156436.09 165441.11 3100.76 o 0 4 1 10926.79 11761.78 342.40 o 2 4 1 67090.24 69671.27 1244.34 o 4 4 1 135139.88 142954.95 2415.67 o 6 4 1 1192.48 1440.95 179.97 o 8 4 1 89343.25 92863.52 2135.33 o 10 4 1 49989.14 47157.71 1322.85 o 12 4 1 5045.63 5394.80 365.04 o 14 4 1 54165.09 50837.91 1909.23 o 16 4 1 11032.65 10727.66 642.89 o 18 4 1 8825.93 8992.17 641.34 o 20 4 1 24376.86 23126.52 1252.08 o 22 4 1 1425.23 1444.92 1220.91 o -21 5 1 856.51 78.51 1115.02 o -19 5 1 21699.88 24397.94 1959.21 o -17 5 1 8532.95 8245.84 1112.06 o -15 5 1 8642.18 8025.68 573.74 o -13 5 1 38775.99 38610.32 2363.58 o -11 5 1 5811.27 6812.43 616.93 o -9 5 1 35901.52 27669.07 6483.51 o -7 5 1 79810.93 80765.83 1673.63 o -5 5 1 100.73 621.37 241.36 o -3 5 1 101755.90 106120.35 2092.29 o -1 5 1 53842.78 55725.89 1193.94 o 1 5 1 12633.21 12647.99 442.70 o 3 5 1 100779.93 100888.84 2003.13 o 5 5 1 27496.22 27644.76 735.56 o 7 5 1 16803.40 17997.06 594.54 o 9 5 1 65761.69 64625.19 1611.19 o 11 5 1 3811.66 4056.61 437.41 o 13 5 1 26283.20 27166.04 1807.23 o 15 5 1 25403.42 22329.55 1103.56 o 17 5 1 6.46 424.15 611.65 o 19 5 1 15829.39 14294.67 1640.84 o 21 5 1 8399.49 8477.19 1494.62 o -18 6 1 11029.74 11876.27 1489.58 o -16 6 1 20.04 -53.08 587.66 o -14 6 1 18135.12 17116.61 2968.35 o -12 6 1 21167.79 21905.99 2010.71 o -10 6 1 2864.40 3396.05 498.19 o -8 6 1 41550.63 41602.77 1038.05 o -6 6 1 10305.56 10090.65 589.80 o -4 6 1 7697.87 8684.61 429.02 o -2 6 1 40087.63 39659.45 954.71 o 0 6 1 6931.57 7272.47 427.82 o 2 6 1 19969.69 19557.47 618.10 o 4 6 1 34023.15 32623.02 850.63 o 6 6 1 7.72 -83.71 397.74 o 8 6 1 28077.05 27130.04 1281.98 o 10 6 1 11683.96 10532.59 843.11 o 12 6 1 4426.38 4839.84 677.32 o 14 6 1 20680.41 8960.87 9305.89 o 16 6 1 4334.59 3344.74 720.55 o 18 6 1 4877.21 5876.19 1326.79 o -15 7 1 2661.71 3896.81 1134.47 o -13 7 1 8283.45 9179.93 2118.40 o -11 7 1 303.09 202.22 577.79 o -9 7 1 6092.49 5186.41 603.42 o -7 7 1 6386.64 6356.89 605.31 o -5 7 1 131.53 419.06 432.54 o -3 7 1 9816.23 10634.74 922.29 o -1 7 1 3896.00 4578.13 1633.28 o 1 7 1 1857.11 1985.59 458.15 o 3 7 1 7553.94 8561.06 608.63 o 5 7 1 2336.31 2339.34 504.45 o 7 7 1 1927.00 2442.90 530.92 o 9 7 1 10398.97 9512.73 849.78 o 11 7 1 362.63 862.94 847.07 o 13 7 1 4637.45 3565.39 777.56 o 15 7 1 4400.01 308.29 587.04 o -10 8 1 115.41 -150.93 762.01 o -8 8 1 1811.09 2011.23 857.77 o -6 8 1 753.77 -416.87 706.65 o -4 8 1 264.26 34.46 720.99 o -2 8 1 3103.94 2153.39 810.70 o 0 8 1 87.57 -463.32 730.82 o 2 8 1 1190.24 -93.37 750.75 o 4 8 1 611.89 1557.83 807.45 o 6 8 1 0.43 475.03 779.37 o 8 8 1 990.78 1384.41 1114.30 o -28 0 2 8191.41 8447.66 1515.51 o -26 0 2 22833.57 23696.37 1979.38 o -24 0 2 124.51 788.01 980.33 o -22 0 2 46218.53 49674.64 2689.59 o -20 0 2 39467.13 40175.05 1362.48 o -18 0 2 1502.66 1172.03 388.79 o -16 0 2 91310.02 91576.39 2512.91 o -14 0 2 18873.86 16559.91 689.17 o -12 0 2 33013.26 34094.55 1054.67 o -10 0 2 215408.59 193405.16 4838.26 o -8 0 2 56730.16 52610.94 1380.36 o -6 0 2 107662.26 106832.48 2120.60 o -4 0 2 148217.03 141702.69 2226.69 o -2 0 2 1900.31 1700.18 55.88 o 0 0 2 218167.25 220238.13 5648.44 o 2 0 2 212689.48 220375.72 5662.45 o 4 0 2 942.62 1639.52 351.87 o 6 0 2 277906.59 278683.06 7241.85 o 8 0 2 42101.80 37334.97 1348.40 o 10 0 2 38820.60 37162.95 1115.24 o 12 0 2 113547.43 115941.58 3501.01 o 14 0 2 13724.45 13590.06 623.48 o 16 0 2 35972.23 35552.36 1181.14 o 18 0 2 45907.91 51861.46 2717.68 o 20 0 2 149.10 203.84 882.37 o 22 0 2 29773.03 33364.93 2294.87 o 24 0 2 11354.95 13584.82 1657.41 o 26 0 2 1621.35 1134.47 1191.37 o -27 1 2 23367.18 28479.69 1587.22 o -25 1 2 10599.58 10652.86 1019.57 o -23 1 2 4779.48 5377.82 813.22 o -21 1 2 63637.63 63654.63 2222.42 o -19 1 2 10833.63 10015.50 448.77 o -17 1 2 33243.02 33451.55 816.92 o -15 1 2 97290.47 95583.15 1615.95 o -13 1 2 6044.55 6409.76 254.58 o -11 1 2 297387.66 292122.47 4749.20 o -9 1 2 114243.41 106664.77 1580.62 o -7 1 2 21175.21 21511.33 637.84 o -5 1 2 284797.03 283080.38 5451.98 o -3 1 2 240681.70 239263.44 3051.66 o -1 1 2 132737.95 147477.89 2036.60 o 1 1 2 650953.75 678847.25 11093.54 o 3 1 2 19376.66 19508.12 395.93 o 5 1 2 103093.98 100565.56 2208.48 o 7 1 2 191975.98 185469.03 4001.47 o 9 1 2 1017.21 1705.86 176.19 o 11 1 2 124445.56 119804.78 2599.99 o 13 1 2 55728.49 55228.71 1349.24 o 15 1 2 690.25 736.13 223.67 o 17 1 2 90983.29 91963.41 2854.76 o 19 1 2 16714.58 18492.99 1131.37 o 21 1 2 16968.44 18040.68 1171.30 o 23 1 2 27464.77 32459.57 1600.54 o 25 1 2 3420.33 4253.01 926.67 o -26 2 2 19692.61 19719.03 3192.00 o -24 2 2 2265.85 2807.89 723.54 o -22 2 2 21748.37 20295.61 865.62 o -20 2 2 35490.41 32479.61 1084.17 o -18 2 2 722.67 301.72 271.48 o -16 2 2 85201.75 80855.98 1596.65 o -14 2 2 44956.29 43584.13 845.92 o -12 2 2 12086.04 11014.08 362.86 o -10 2 2 110370.16 107594.19 2435.82 o -8 2 2 18715.67 18453.21 475.25 o -6 2 2 60389.95 63851.43 1428.34 o -4 2 2 119247.01 130145.23 1822.67 o -2 2 2 4818.84 5596.59 160.81 o 0 2 2 139794.28 156681.20 2033.11 o 2 2 2 68040.17 74509.39 1003.83 o 4 2 2 4512.44 5246.85 247.30 o 6 2 2 173034.13 177657.03 3286.27 o 8 2 2 44591.46 45524.01 832.03 o 10 2 2 13504.37 13578.80 399.09 o 12 2 2 105274.52 102013.83 2388.79 o 14 2 2 13536.42 13266.96 721.16 o 16 2 2 33727.07 33477.15 1649.12 o 18 2 2 37982.25 39797.14 1633.88 o 20 2 2 1840.18 1325.01 574.60 o 22 2 2 15217.31 16595.25 887.75 o 24 2 2 12378.75 11710.98 1137.24 o -25 3 2 2736.98 4556.92 858.82 o -23 3 2 316.81 719.70 689.98 o -21 3 2 13924.24 13080.47 719.88 o -19 3 2 399.51 673.25 353.80 o -17 3 2 20025.62 18829.25 590.53 o -15 3 2 10899.69 10501.89 417.36 o -13 3 2 1341.19 1684.04 234.35 o -11 3 2 13064.33 12850.99 517.51 o -9 3 2 26764.86 25198.57 984.35 o -7 3 2 486.09 600.28 156.55 o -5 3 2 85120.77 87525.05 1688.58 o -3 3 2 9199.33 9246.98 240.55 o -1 3 2 350.44 392.19 113.52 o 1 3 2 16583.84 16294.09 360.99 o 3 3 2 13472.68 13671.85 326.55 o 5 3 2 5670.73 5559.63 255.65 o 7 3 2 38745.72 40038.43 869.66 o 9 3 2 1856.52 1413.15 286.11 o 11 3 2 24564.05 25038.87 818.11 o 13 3 2 2964.76 2906.62 251.19 o 15 3 2 1342.89 601.25 408.02 o 17 3 2 8532.93 8431.59 810.39 o 19 3 2 2932.42 3029.49 557.15 o 21 3 2 1534.31 1838.29 553.47 o 23 3 2 6658.61 5457.32 694.81 o -24 4 2 7.71 -393.98 717.07 o -22 4 2 862.38 1579.16 679.37 o -20 4 2 40.40 190.52 420.41 o -18 4 2 787.46 1507.32 418.57 o -16 4 2 2189.50 2309.72 315.53 o -14 4 2 3537.46 3298.39 308.72 o -12 4 2 2018.33 2013.14 344.10 o -10 4 2 1177.90 845.64 262.12 o -8 4 2 11654.26 12338.02 461.26 o -6 4 2 269.43 286.07 182.17 o -4 4 2 10031.10 10616.44 336.57 o -2 4 2 1056.76 1303.53 169.05 o 0 4 2 1842.37 2013.08 167.42 o 2 4 2 504.41 663.28 141.50 o 4 4 2 133.18 445.35 150.72 o 6 4 2 6334.37 6993.01 377.71 o 8 4 2 45.18 -100.95 186.68 o 10 4 2 29.76 -184.58 294.12 o 12 4 2 2110.90 1705.43 249.60 o 14 4 2 941.79 387.59 439.57 o 16 4 2 497.09 401.69 318.92 o 18 4 2 389.12 60.14 458.10 o 20 4 2 519.89 521.57 668.96 o 22 4 2 151.13 806.73 1116.46 o -21 5 2 827.58 1183.45 1146.71 o -19 5 2 209.02 327.16 619.90 o -17 5 2 756.05 1367.27 468.79 o -15 5 2 1002.48 733.33 323.48 o -13 5 2 86.83 524.74 372.14 o -11 5 2 3644.44 3754.47 425.43 o -9 5 2 2735.50 2767.09 317.29 o -7 5 2 2049.14 2209.00 297.69 o -5 5 2 3005.02 3345.59 322.61 o -3 5 2 2832.77 3539.33 282.24 o -1 5 2 3083.91 3031.80 384.80 o 1 5 2 1690.18 1989.52 197.13 o 3 5 2 85.04 406.41 178.80 o 5 5 2 959.75 1216.25 251.89 o 7 5 2 2983.49 3144.65 359.12 o 9 5 2 1269.22 522.46 333.06 o 11 5 2 734.75 1230.29 511.07 o 13 5 2 49.94 567.18 539.67 o 15 5 2 463.77 615.68 625.22 o 17 5 2 1366.22 894.71 592.44 o 19 5 2 381.69 683.15 658.33 o -20 6 2 3039.53 1801.47 1151.76 o -18 6 2 192.86 -555.35 1028.59 o -16 6 2 3754.75 2309.24 649.66 o -14 6 2 5643.52 5814.55 729.54 o -12 6 2 751.74 551.62 364.80 o -10 6 2 11856.40 13322.19 912.14 o -8 6 2 3264.33 3669.28 371.99 o -6 6 2 3564.33 3300.42 350.23 o -4 6 2 21516.91 20901.12 646.30 o -2 6 2 2315.84 2453.97 296.13 o 0 6 2 12556.67 12801.72 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