# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P 21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 603.98 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_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' _cell_length_a 8.6132 _cell_length_b 11.0320 _cell_length_c 17.0082 _cell_angle_alpha 90.000 _cell_angle_beta 98.393 _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 15434.24 15229.11 767.14 o 4 0 0 105141.71 113812.32 5312.10 o 6 0 0 1115.24 1469.15 228.14 o 8 0 0 57.41 116.49 359.16 o 10 0 0 4466.15 7937.28 1628.52 o 1 1 0 412.35 523.34 59.02 o 2 1 0 65663.41 68163.22 2431.05 o 3 1 0 38871.97 39745.58 1378.23 o 4 1 0 23597.06 25366.18 912.47 o 5 1 0 4768.42 5238.29 328.89 o 6 1 0 326.20 361.58 171.90 o 8 1 0 263.41 964.57 306.01 o 9 1 0 540.63 1129.34 437.91 o 10 1 0 462.29 2499.33 766.74 o 0 2 0 66458.15 61234.43 2800.18 o 1 2 0 5978.18 6061.12 242.52 o 2 2 0 43960.24 45992.54 1672.23 o 3 2 0 39875.11 40482.57 1507.87 o 4 2 0 44487.05 45046.10 1698.57 o 5 2 0 54274.22 55238.93 2087.94 o 6 2 0 1647.47 1746.63 231.14 o 7 2 0 1829.42 2095.61 287.91 o 8 2 0 625.19 387.33 471.90 o 9 2 0 22723.88 35781.44 4802.55 o 10 2 0 4006.38 6152.39 1435.55 o 1 3 0 11620.74 11545.82 402.89 o 3 3 0 17467.68 17699.33 702.25 o 4 3 0 5668.89 5742.17 315.49 o 5 3 0 3874.40 4264.81 295.55 o 6 3 0 6364.45 6420.97 407.21 o 7 3 0 2046.55 1686.12 276.29 o 8 3 0 1084.53 1106.28 639.81 o 9 3 0 1015.99 1524.31 488.23 o 0 4 0 5452.27 5791.12 383.97 o 1 4 0 16893.66 17181.42 593.05 o 2 4 0 8553.67 8422.25 356.77 o 3 4 0 9434.41 9960.37 495.42 o 4 4 0 4140.76 5216.98 392.89 o 6 4 0 34925.04 33434.41 1522.13 o 7 4 0 705.39 147.00 258.90 o 8 4 0 8744.42 8629.97 644.40 o 9 4 0 14640.22 16379.44 2522.23 o 1 5 0 50305.88 49992.71 1652.52 o 2 5 0 53284.82 53994.96 1949.80 o 3 5 0 3449.67 3429.29 206.83 o 4 5 0 4186.07 4233.04 324.01 o 5 5 0 14534.13 13981.79 713.86 o 6 5 0 8221.17 7698.83 687.80 o 7 5 0 11149.66 10086.72 670.37 o 8 5 0 4947.31 4273.00 462.28 o 9 5 0 1368.72 1264.87 730.90 o 0 6 0 42821.52 43237.15 2047.00 o 1 6 0 68040.41 67944.95 2241.15 o 2 6 0 11385.41 12210.78 511.09 o 3 6 0 40573.98 40299.65 1500.72 o 4 6 0 987.77 979.76 178.42 o 5 6 0 6953.65 6411.07 453.36 o 6 6 0 6179.77 6197.64 483.54 o 7 6 0 5.77 221.67 232.26 o 8 6 0 1428.93 1444.82 351.41 o 9 6 0 1687.40 1293.23 376.94 o 1 7 0 0.02 -23.21 70.65 o 2 7 0 36.21 83.97 99.17 o 3 7 0 3306.42 3419.51 297.03 o 4 7 0 44518.46 45776.02 1996.68 o 5 7 0 4255.54 4027.05 371.04 o 6 7 0 11559.49 10793.32 680.60 o 7 7 0 7304.21 6167.94 543.10 o 8 7 0 14067.60 14174.29 1166.76 o 0 8 0 1105.89 1141.17 186.37 o 1 8 0 36415.60 36211.19 1363.59 o 2 8 0 4431.02 5170.45 312.09 o 3 8 0 44312.61 43719.63 1873.17 o 4 8 0 5343.04 5035.76 401.36 o 5 8 0 1246.10 1626.05 405.09 o 6 8 0 2635.63 2922.07 490.02 o 7 8 0 1078.66 699.42 283.19 o 8 8 0 2415.72 2914.19 481.29 o 1 9 0 39399.31 40301.69 1525.51 o 2 9 0 46.86 -168.29 140.39 o 3 9 0 13825.91 12943.76 694.32 o 4 9 0 14055.43 13127.58 924.91 o 5 9 0 11020.69 9450.58 626.34 o 6 9 0 3868.82 3920.13 430.72 o 7 9 0 311.26 -57.26 277.81 o 0 10 0 160.46 806.80 378.64 o 1 10 0 525.19 739.06 203.75 o 2 10 0 7997.08 8222.47 639.22 o 3 10 0 61.06 -354.31 252.87 o 4 10 0 1925.06 1891.80 306.30 o 5 10 0 1696.69 1632.49 331.81 o 6 10 0 21422.60 19859.19 1181.46 o 1 11 0 35028.99 35566.13 1834.00 o 2 11 0 3146.98 4154.05 481.69 o 3 11 0 9371.24 8897.00 723.18 o 4 11 0 5100.01 5136.96 485.01 o 5 11 0 5929.45 5486.40 520.10 o 0 12 0 5039.82 6065.48 720.18 o 1 12 0 4396.44 4436.58 619.65 o 2 12 0 1910.03 1963.37 496.00 o 3 12 0 9723.66 11151.26 1072.76 o 4 12 0 5403.93 4817.73 603.14 o 1 13 0 77.20 627.96 336.50 o -9 0 1 53.67 309.11 435.37 o -7 0 1 2408.76 2388.72 447.04 o -5 0 1 30137.78 32730.92 1885.93 o -3 0 1 35129.64 35564.76 1708.47 o -1 0 1 364788.84 278365.75 22792.94 o 1 0 1 394.64 561.88 75.27 o 3 0 1 200709.06 202432.84 9298.78 o 5 0 1 398.15 398.59 155.75 o 7 0 1 447.77 470.10 358.00 o 9 0 1 2811.84 4108.30 763.94 o -10 1 1 1454.19 2593.26 560.29 o -9 1 1 28.61 377.50 869.74 o -8 1 1 53106.18 69801.41 7980.66 o -7 1 1 59.13 -54.19 203.84 o -6 1 1 15.52 -112.47 125.83 o -5 1 1 11349.44 11439.46 586.51 o -4 1 1 48620.66 48715.32 1651.72 o -3 1 1 17545.06 17506.88 620.26 o -2 1 1 7532.91 8221.78 324.63 o -1 1 1 1229.46 1417.27 77.73 o 0 1 1 2916.83 3032.46 110.88 o 1 1 1 92201.93 90469.75 2923.73 o 2 1 1 26181.88 26152.38 979.50 o 3 1 1 17983.01 19102.83 680.48 o 4 1 1 35204.05 37106.35 1290.68 o 5 1 1 2028.05 2206.26 291.61 o 7 1 1 2138.46 2441.57 537.84 o 8 1 1 1596.62 2192.53 477.92 o 9 1 1 2484.14 4390.11 1274.92 o 10 1 1 12042.05 16349.64 2419.51 o -10 2 1 12986.41 17286.38 2415.37 o -9 2 1 1088.73 1779.14 637.89 o -8 2 1 354.18 795.50 361.45 o -7 2 1 54.73 83.36 167.82 o -6 2 1 56110.52 54795.92 2916.66 o -5 2 1 21962.98 22393.18 1217.87 o -4 2 1 11419.77 11708.01 642.15 o -3 2 1 205.22 372.03 78.69 o -2 2 1 23649.92 24324.74 816.59 o -1 2 1 96228.18 91782.24 3574.69 o 0 2 1 3724.94 4048.96 153.47 o 1 2 1 728.77 864.94 57.89 o 2 2 1 11842.91 11706.65 470.17 o 3 2 1 70217.58 72396.96 2637.65 o 4 2 1 45677.32 45397.13 1710.42 o 5 2 1 6527.11 6605.56 381.78 o 6 2 1 11915.90 12568.82 1103.73 o 7 2 1 682.32 470.80 197.19 o 8 2 1 28997.42 33753.54 4299.49 o 9 2 1 4772.83 6680.12 1476.41 o -9 3 1 64.37 435.55 500.40 o -8 3 1 1264.83 1167.81 580.17 o -7 3 1 3034.60 2769.28 333.89 o -6 3 1 10432.70 10146.59 601.24 o -5 3 1 34326.37 33255.96 1299.43 o -4 3 1 5365.73 5642.10 442.58 o -3 3 1 124885.49 121578.24 4369.76 o -2 3 1 101134.25 100443.03 3536.38 o -1 3 1 2970.53 3064.76 152.24 o 0 3 1 6567.73 6334.84 235.56 o 1 3 1 231418.34 214126.61 6894.35 o 2 3 1 79261.57 82692.98 2693.44 o 3 3 1 3143.68 3542.75 232.27 o 4 3 1 466.86 568.81 128.64 o 5 3 1 11993.24 12648.96 601.90 o 6 3 1 2940.14 3614.18 320.75 o 7 3 1 266.43 40.03 201.60 o 8 3 1 1989.16 2157.87 485.22 o 9 3 1 3995.49 4513.20 791.04 o -9 4 1 9426.58 9315.83 1629.05 o -8 4 1 154.24 350.62 240.02 o -7 4 1 12156.04 12290.10 821.35 o -6 4 1 40488.66 38126.87 1695.15 o -5 4 1 764.16 959.00 182.53 o -4 4 1 2857.33 3207.68 222.63 o -3 4 1 24976.64 25535.08 1100.92 o -2 4 1 7477.92 7887.07 338.03 o -1 4 1 9574.78 9640.13 352.81 o 0 4 1 5272.52 5379.43 216.27 o 1 4 1 6357.44 6303.42 246.73 o 2 4 1 5087.04 5287.79 222.00 o 3 4 1 141.41 148.75 87.77 o 4 4 1 70721.47 69195.56 2554.99 o 5 4 1 38076.75 35447.87 1547.28 o 6 4 1 5768.85 5639.14 547.13 o 7 4 1 7807.57 8798.10 669.27 o 8 4 1 24827.01 24711.09 1456.79 o 9 4 1 4161.71 4435.90 761.25 o -9 5 1 2912.37 2410.98 867.41 o -8 5 1 10194.76 9104.13 1051.95 o -7 5 1 16266.02 14901.55 850.65 o -6 5 1 7357.48 7223.81 511.06 o -5 5 1 1063.56 1175.68 202.19 o -4 5 1 526.75 557.50 150.76 o -3 5 1 23452.08 23563.87 896.69 o -2 5 1 82846.71 82516.46 2946.54 o -1 5 1 6463.99 7014.57 281.00 o 0 5 1 34941.84 34913.52 1171.00 o 1 5 1 49544.67 48886.64 1617.30 o 2 5 1 3461.40 3477.24 172.72 o 3 5 1 35360.29 35240.62 1192.24 o 4 5 1 16678.32 15914.11 765.94 o 5 5 1 10823.22 11549.50 668.94 o 6 5 1 13190.33 13215.83 738.40 o 7 5 1 13169.35 12451.07 895.87 o 8 5 1 437.55 409.42 277.34 o 9 5 1 427.25 580.80 506.81 o -9 6 1 2368.02 3364.93 477.24 o -8 6 1 769.74 654.97 284.98 o -7 6 1 7903.95 7483.34 618.59 o -6 6 1 1007.01 1117.51 260.52 o -5 6 1 1888.50 1982.70 259.57 o -4 6 1 42978.31 41681.23 1773.30 o -3 6 1 22494.57 23062.19 897.57 o -2 6 1 18934.63 19066.84 747.11 o -1 6 1 32661.60 32272.33 1100.05 o 0 6 1 77153.14 75703.47 2486.79 o 1 6 1 243.75 255.58 82.01 o 2 6 1 20908.16 19983.55 779.29 o 3 6 1 14948.29 15000.86 721.42 o 4 6 1 16423.25 16338.40 792.09 o 5 6 1 10075.51 9479.66 606.56 o 6 6 1 185.12 28.81 183.70 o 7 6 1 1624.24 1781.97 311.24 o 8 6 1 1337.01 1306.59 335.75 o -8 7 1 3619.72 3500.37 452.22 o -7 7 1 16807.90 17062.35 1075.18 o -6 7 1 581.68 430.03 214.65 o -5 7 1 27516.13 27567.77 1278.37 o -4 7 1 2897.02 2511.64 277.60 o -3 7 1 3247.34 3633.77 302.11 o -2 7 1 28.96 108.23 99.62 o -1 7 1 2251.92 2475.91 194.19 o 0 7 1 958.88 1231.29 150.45 o 1 7 1 504.15 611.47 104.50 o 2 7 1 3127.56 3236.62 250.22 o 3 7 1 52600.55 50971.85 2138.55 o 4 7 1 1807.40 1815.88 243.66 o 5 7 1 1134.65 1318.64 240.77 o 6 7 1 8628.29 8895.55 601.95 o 7 7 1 28103.00 26841.39 1483.18 o 8 7 1 473.93 -180.04 271.64 o -8 8 1 128.76 5.87 427.08 o -7 8 1 1243.41 1326.49 445.46 o -6 8 1 1054.51 843.15 272.32 o -5 8 1 8888.59 8246.43 552.67 o -4 8 1 35343.34 33533.98 1494.65 o -3 8 1 145.17 130.09 150.71 o -2 8 1 12681.40 12901.20 568.88 o -1 8 1 4708.24 5326.36 310.48 o 0 8 1 60164.16 59133.59 1978.05 o 1 8 1 4062.43 4222.59 272.65 o 2 8 1 37181.52 37310.65 1412.75 o 3 8 1 2650.41 2602.32 279.97 o 4 8 1 1871.34 2595.43 293.26 o 5 8 1 11320.20 11312.94 670.38 o 6 8 1 2587.50 2686.86 357.98 o 7 8 1 1882.51 1496.58 347.38 o -7 9 1 6433.88 5513.24 540.03 o -6 9 1 4811.45 4333.16 456.52 o -5 9 1 10006.63 9850.04 635.83 o -4 9 1 1624.24 1514.10 263.87 o -3 9 1 1311.29 1232.26 230.12 o -2 9 1 44871.67 45985.98 1963.18 o -1 9 1 4.01 -166.91 111.27 o 0 9 1 25550.71 24297.07 1476.12 o 1 9 1 68.27 165.85 129.33 o 2 9 1 26283.83 24807.18 1132.90 o 3 9 1 16201.99 16064.74 814.08 o 4 9 1 8156.29 7693.55 536.16 o 5 9 1 440.42 440.86 229.66 o 6 9 1 114.53 -43.09 231.88 o 7 9 1 7898.32 8620.59 677.72 o -6 10 1 1452.31 1798.41 327.60 o -5 10 1 7621.28 6904.18 547.26 o -4 10 1 19.72 167.63 221.22 o -3 10 1 14603.51 15032.04 972.08 o -2 10 1 2857.28 2900.74 322.92 o -1 10 1 475.84 529.65 194.99 o 0 10 1 970.34 1609.66 245.26 o 1 10 1 8743.24 8053.77 504.12 o 2 10 1 81.83 187.54 242.37 o 3 10 1 98.63 102.43 197.32 o 4 10 1 1081.93 1084.88 273.01 o 5 10 1 33011.24 31772.50 1694.20 o 6 10 1 182.57 402.13 273.29 o -5 11 1 3426.50 3367.67 423.95 o -4 11 1 4647.03 4452.48 453.76 o -3 11 1 1890.76 2494.75 409.47 o -2 11 1 34940.45 35755.18 1854.47 o -1 11 1 610.89 312.80 250.10 o 0 11 1 18204.14 19486.28 955.40 o 1 11 1 5292.81 5603.10 546.64 o 2 11 1 23064.68 22331.50 1430.13 o 3 11 1 1694.23 1996.78 405.30 o 4 11 1 5784.94 4936.39 492.91 o 5 11 1 15.11 357.70 291.30 o -4 12 1 10452.29 11490.39 901.22 o -3 12 1 612.53 461.01 312.54 o -2 12 1 826.62 1202.49 335.48 o -1 12 1 6828.23 7176.02 771.22 o 0 12 1 8193.88 9088.54 1027.70 o 1 12 1 3949.58 4497.15 765.36 o 2 12 1 11972.64 12379.89 1075.77 o 3 12 1 2952.38 3413.47 513.18 o -1 13 1 127.31 388.17 330.07 o 0 13 1 565.02 1003.24 601.26 o 1 13 1 1099.11 1337.21 1203.06 o -10 0 2 1966.96 1881.23 1365.23 o -8 0 2 6176.40 5997.51 770.36 o -6 0 2 28637.84 29991.65 1573.82 o -4 0 2 79127.80 78447.27 3691.40 o -2 0 2 184296.81 168224.25 13796.63 o 0 0 2 34860.01 28971.88 2217.25 o 2 0 2 149536.22 138824.11 6375.74 o 4 0 2 417.86 443.30 137.35 o 6 0 2 202.67 479.73 344.60 o 8 0 2 2173.44 2471.34 586.03 o -10 1 2 140.05 504.76 493.48 o -9 1 2 28578.20 33012.97 3088.83 o -8 1 2 1400.54 1464.20 336.92 o -7 1 2 1812.02 1865.11 355.61 o -6 1 2 9354.23 10063.37 559.93 o -5 1 2 66070.20 68465.63 2472.17 o -4 1 2 10577.03 11272.50 448.21 o -3 1 2 10.62 -44.17 54.45 o -2 1 2 3837.53 3949.21 167.90 o -1 1 2 2488.60 2760.41 146.16 o 0 1 2 18828.38 18421.59 611.34 o 1 1 2 27555.94 28337.41 941.89 o 2 1 2 1864.44 2103.54 130.02 o 3 1 2 42934.23 41723.39 1560.46 o 4 1 2 7438.98 7859.78 355.23 o 5 1 2 75797.07 80527.05 2992.55 o 6 1 2 3441.69 4066.71 325.26 o 7 1 2 11548.58 13893.22 1923.26 o 8 1 2 3633.85 5856.26 1285.11 o 9 1 2 20511.35 27234.26 3271.37 o -10 2 2 1722.09 3088.00 694.52 o -9 2 2 1386.42 1685.00 481.10 o -8 2 2 639.74 1713.97 439.93 o -7 2 2 37637.93 39174.14 2775.69 o -6 2 2 11584.62 11981.15 591.52 o -5 2 2 3246.53 3667.88 214.69 o -4 2 2 17481.09 17270.79 626.23 o -3 2 2 5362.06 5351.71 227.88 o -2 2 2 68791.41 65172.74 2117.26 o -1 2 2 7150.52 7674.91 275.46 o 0 2 2 5099.11 4846.57 184.68 o 1 2 2 73548.99 73889.96 2402.32 o 2 2 2 48621.05 51153.79 1684.01 o 3 2 2 20468.96 21285.09 755.51 o 4 2 2 9139.81 9718.05 412.65 o 5 2 2 32759.54 34603.40 1375.62 o 6 2 2 1529.04 1937.86 309.68 o 7 2 2 33505.30 36230.68 2223.81 o 8 2 2 5532.31 5850.26 704.23 o 9 2 2 55.81 -49.95 401.60 o -9 3 2 2483.48 1502.10 477.07 o -8 3 2 16.31 -389.78 313.18 o -7 3 2 3508.61 3260.32 355.03 o -6 3 2 24882.76 22881.07 1103.52 o -5 3 2 1177.18 1392.52 167.30 o -4 3 2 37862.72 36052.55 1372.32 o -3 3 2 45785.00 45927.11 1526.86 o -2 3 2 85157.09 85611.95 3417.64 o -1 3 2 1010.37 1158.66 82.32 o 0 3 2 161596.98 146791.63 4738.35 o 1 3 2 86394.87 89053.37 2885.05 o 2 3 2 643.66 898.34 109.20 o 3 3 2 911.98 1229.93 171.51 o 4 3 2 16792.79 17503.12 735.59 o 5 3 2 6993.81 7496.18 552.84 o 6 3 2 397.31 717.65 197.89 o 7 3 2 4008.71 4417.02 498.83 o 8 3 2 5598.61 7019.10 909.38 o 9 3 2 8.35 368.18 429.13 o -9 4 2 2998.79 3350.32 654.72 o -8 4 2 3309.57 3778.03 427.49 o -7 4 2 42512.33 40498.14 2357.86 o -6 4 2 11790.97 11077.01 634.27 o -5 4 2 463.15 421.65 152.94 o -4 4 2 24974.70 24276.55 1079.55 o -3 4 2 12510.72 12212.26 504.73 o -2 4 2 25930.13 27882.35 1032.26 o -1 4 2 5193.95 5405.35 221.10 o 0 4 2 1887.73 2109.95 124.46 o 1 4 2 10871.26 11323.78 411.16 o 2 4 2 6324.48 6194.79 256.32 o 3 4 2 40541.46 39512.52 1482.34 o 4 4 2 43085.49 42633.39 1613.80 o 5 4 2 17010.77 15805.98 738.68 o 6 4 2 2072.13 1628.28 272.41 o 7 4 2 27498.35 28008.38 1588.46 o 8 4 2 9766.20 11509.84 908.38 o 9 4 2 2047.62 2865.38 597.78 o -9 5 2 8462.23 8486.31 931.52 o -8 5 2 13059.97 12619.88 998.78 o -7 5 2 3417.23 3308.53 374.76 o -6 5 2 33.01 -107.82 240.49 o -5 5 2 9221.94 9199.13 531.81 o -4 5 2 49999.64 48305.38 2028.90 o -3 5 2 63074.57 60321.00 2469.49 o -2 5 2 4431.32 4504.50 241.05 o -1 5 2 23106.01 23651.85 886.96 o 0 5 2 34155.13 33706.85 1134.99 o 1 5 2 38716.21 39949.34 1339.34 o 2 5 2 35302.15 36442.59 1232.46 o 3 5 2 23800.77 23488.24 823.15 o 4 5 2 12428.43 12528.88 901.14 o 5 5 2 8166.48 7686.18 493.81 o 6 5 2 20914.87 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