# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' _m081009a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 665.92 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.8302 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 20.2411 _cell_length_b 7.3847 _cell_length_c 17.3481 _cell_angle_alpha 90.000 _cell_angle_beta 97.375 _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 4 0 0 261236.42 240527.69 3954.09 o 6 0 0 184850.77 177278.28 2014.18 o 8 0 0 1682.09 1241.41 109.17 o 10 0 0 1600.33 1759.82 147.13 o 12 0 0 17654.33 17575.63 421.00 o 14 0 0 5979.56 6291.05 273.07 o 16 0 0 855.75 575.05 113.03 o 18 0 0 5796.77 4356.79 283.48 o 20 0 0 4638.14 4919.14 384.91 o 22 0 0 9808.20 13538.92 814.18 o 24 0 0 256.37 698.93 342.82 o 3 1 0 4421.25 4565.55 89.96 o 5 1 0 25000.67 25320.19 275.58 o 7 1 0 15448.34 13768.54 205.80 o 9 1 0 77041.86 74440.85 685.99 o 11 1 0 217041.95 222533.89 2248.89 o 13 1 0 5812.44 5939.13 188.44 o 15 1 0 38957.91 41165.41 846.99 o 17 1 0 25251.84 27848.24 610.00 o 19 1 0 1147.52 836.32 99.14 o 21 1 0 209.22 138.19 75.46 o 23 1 0 2407.28 2464.57 356.36 o 0 2 0 357054.41 312774.41 8882.66 o 2 2 0 564.04 587.89 76.70 o 4 2 0 33911.77 34471.55 395.06 o 6 2 0 8317.71 7366.21 159.85 o 8 2 0 8.85 210.11 38.41 o 10 2 0 569.44 624.15 71.58 o 12 2 0 5249.29 5267.18 171.04 o 14 2 0 886.11 687.14 80.14 o 16 2 0 240.37 270.18 62.62 o 18 2 0 1845.04 1784.89 169.37 o 20 2 0 367.42 391.73 76.38 o 22 2 0 2024.41 2211.75 322.40 o 1 3 0 3118.82 3099.45 118.98 o 3 3 0 9.87 105.93 58.32 o 5 3 0 1495.96 1660.09 95.84 o 7 3 0 513.44 673.60 63.41 o 9 3 0 837.89 781.26 73.72 o 11 3 0 130.73 228.09 54.81 o 13 3 0 627.98 613.93 71.88 o 15 3 0 1484.26 1419.97 128.07 o 17 3 0 3.65 88.83 64.65 o 19 3 0 1514.99 1410.56 158.14 o 21 3 0 341.51 338.81 131.63 o 0 4 0 106985.45 109452.20 2600.90 o 2 4 0 21322.17 21276.67 563.35 o 4 4 0 5869.73 5327.35 169.38 o 6 4 0 18265.44 18717.09 338.50 o 8 4 0 1943.06 2015.92 118.69 o 10 4 0 4389.64 4159.87 152.50 o 12 4 0 2743.10 2612.56 127.91 o 14 4 0 21.28 147.50 43.70 o 16 4 0 381.90 224.59 44.54 o 18 4 0 29.84 168.38 91.57 o 20 4 0 1542.04 1339.39 310.52 o 1 5 0 6999.29 7048.91 217.10 o 3 5 0 4958.33 5193.97 199.80 o 5 5 0 8427.00 8063.67 244.57 o 7 5 0 724.81 720.38 103.52 o 9 5 0 26898.20 28094.56 603.06 o 11 5 0 72067.38 81392.98 1081.25 o 13 5 0 1255.91 1321.91 117.54 o 15 5 0 12907.33 10959.69 583.47 o 17 5 0 6997.26 7667.75 621.22 o 19 5 0 25.04 152.95 121.74 o 0 6 0 137671.80 153908.83 3147.63 o 2 6 0 15221.39 16415.23 486.91 o 4 6 0 18529.92 19451.59 493.90 o 6 6 0 16922.39 17780.28 480.61 o 8 6 0 3.76 121.06 46.80 o 10 6 0 991.18 818.87 108.64 o 12 6 0 5871.41 5443.80 323.98 o 14 6 0 602.09 453.43 99.76 o 16 6 0 355.82 554.53 256.60 o 1 7 0 443.98 368.78 98.98 o 3 7 0 976.54 1140.69 126.68 o 5 7 0 2268.41 2255.16 190.03 o 7 7 0 501.43 342.61 93.00 o 9 7 0 6007.77 6092.58 370.24 o 11 7 0 19061.36 19588.23 971.29 o 13 7 0 193.73 348.24 140.20 o 0 8 0 10317.64 10056.35 1670.24 o 2 8 0 312.54 345.90 127.07 o 4 8 0 3735.43 4083.56 345.45 o 6 8 0 1791.48 1898.19 246.70 o 8 8 0 727.62 622.79 155.51 o 10 8 0 626.18 502.61 170.99 o -23 1 1 0.64 236.08 115.07 o -21 1 1 243.20 263.69 74.66 o -19 1 1 2206.66 2037.97 155.73 o -17 1 1 4851.78 5302.98 207.65 o -15 1 1 5530.97 5632.74 210.48 o -13 1 1 67.29 181.50 69.41 o -11 1 1 178.11 263.53 63.46 o -9 1 1 44123.93 44252.09 723.92 o -7 1 1 71406.20 71020.80 717.12 o -5 1 1 171.69 254.69 68.26 o -3 1 1 30292.74 30167.39 292.60 o -1 1 1 10878.30 11129.72 137.41 o 1 1 1 13156.98 12949.44 162.32 o 3 1 1 17423.70 17817.29 197.67 o 5 1 1 78603.28 76886.91 883.18 o 7 1 1 11608.80 11110.64 182.51 o 9 1 1 32887.83 33892.14 462.50 o 11 1 1 25378.27 24716.91 413.14 o 13 1 1 8136.11 7891.24 212.17 o 15 1 1 361.60 440.42 70.96 o 17 1 1 171.44 219.11 59.69 o 19 1 1 4522.48 4848.37 244.26 o 21 1 1 2395.50 2772.31 216.51 o 23 1 1 0.52 -19.03 140.15 o -22 2 1 2135.49 1619.10 382.44 o -20 2 1 4109.96 4642.15 345.87 o -18 2 1 42648.79 44866.06 1249.45 o -16 2 1 10430.73 9882.93 292.01 o -14 2 1 14031.57 14707.23 287.20 o -12 2 1 16622.25 17420.88 301.53 o -10 2 1 5179.58 4937.03 126.32 o -8 2 1 6919.59 6923.21 135.40 o -6 2 1 92094.51 89877.67 769.40 o -4 2 1 77104.97 75589.41 688.78 o -2 2 1 8438.86 7890.19 160.18 o 0 2 1 19785.95 20618.82 350.97 o 2 2 1 421594.25 376933.28 3996.25 o 4 2 1 124197.88 117706.44 996.15 o 6 2 1 6512.82 7260.84 141.20 o 8 2 1 146820.03 144059.17 1596.25 o 10 2 1 47109.91 46317.48 499.66 o 12 2 1 5539.40 5301.99 179.50 o 14 2 1 915.18 1261.55 117.10 o 16 2 1 13055.78 13257.34 318.28 o 18 2 1 3015.35 3197.85 177.22 o 20 2 1 11345.28 9822.38 562.74 o 22 2 1 7050.84 7262.77 604.89 o -21 3 1 612.79 713.98 206.77 o -19 3 1 5390.84 5477.51 640.55 o -17 3 1 6822.37 7125.13 549.35 o -15 3 1 9458.46 10215.70 402.69 o -13 3 1 3933.01 3465.47 139.17 o -11 3 1 1901.96 2054.61 91.12 o -9 3 1 111519.62 116208.66 1016.83 o -7 3 1 262587.88 269663.44 2178.31 o -5 3 1 3075.40 3764.95 127.59 o -3 3 1 151346.25 148315.42 1220.87 o -1 3 1 122259.44 121899.45 1033.04 o 1 3 1 25035.38 24790.62 350.24 o 3 3 1 174.03 255.35 38.19 o 5 3 1 100126.02 99474.89 933.55 o 7 3 1 39070.07 39197.53 470.20 o 9 3 1 42930.94 44656.18 496.04 o 11 3 1 62234.13 63773.63 696.94 o 13 3 1 25440.33 26814.58 646.56 o 15 3 1 1291.83 1706.31 117.37 o 17 3 1 2154.71 2105.08 144.54 o 19 3 1 11338.24 12207.18 645.35 o 21 3 1 4187.57 5510.53 508.62 o -20 4 1 3234.65 3615.81 404.71 o -18 4 1 21499.28 21967.20 1464.37 o -16 4 1 4004.95 3645.34 268.90 o -14 4 1 11965.72 11575.70 332.92 o -12 4 1 6064.40 5763.47 198.45 o -10 4 1 4964.92 4973.58 166.10 o -8 4 1 553.02 532.12 68.88 o -6 4 1 43016.60 43123.66 522.16 o -4 4 1 31569.85 32228.17 665.19 o -2 4 1 2332.16 2268.03 129.36 o 0 4 1 11353.20 11388.91 287.73 o 2 4 1 116433.74 121219.80 1247.39 o 4 4 1 34764.00 34542.63 444.32 o 6 4 1 2931.00 3091.01 140.04 o 8 4 1 45768.02 46109.73 584.27 o 10 4 1 14113.40 13682.06 308.95 o 12 4 1 1945.28 1674.46 105.99 o 14 4 1 26.42 52.09 42.91 o 16 4 1 5388.86 5007.47 430.14 o 18 4 1 744.96 818.42 112.05 o 20 4 1 8922.39 8786.11 947.59 o -19 5 1 301.41 443.95 142.90 o -17 5 1 91.84 103.14 122.05 o -15 5 1 464.31 264.27 73.75 o -13 5 1 3926.37 3628.90 221.34 o -11 5 1 2019.57 2095.25 143.69 o -9 5 1 13460.18 13407.71 341.62 o -7 5 1 26371.90 27021.07 619.74 o -5 5 1 10.06 268.17 62.52 o -3 5 1 16850.14 17572.12 339.55 o -1 5 1 13164.28 12995.07 315.44 o 1 5 1 8163.87 8834.77 234.55 o 3 5 1 1530.05 1527.48 120.19 o 5 5 1 8042.28 8297.56 236.74 o 7 5 1 4504.58 4320.94 200.75 o 9 5 1 2943.31 3402.37 292.81 o 11 5 1 5542.37 5541.62 430.51 o 13 5 1 1036.85 657.91 152.80 o 15 5 1 2.79 67.92 63.16 o 17 5 1 1033.82 657.14 303.02 o 19 5 1 355.76 478.21 161.66 o -16 6 1 37.23 193.92 207.45 o -14 6 1 39.80 190.23 92.69 o -12 6 1 0.71 68.80 76.94 o -10 6 1 178.04 187.49 109.80 o -8 6 1 1404.46 1445.78 129.54 o -6 6 1 3047.76 2902.23 190.87 o -4 6 1 274.32 433.74 111.47 o -2 6 1 1787.28 2161.89 161.57 o 0 6 1 1884.37 2037.85 156.13 o 2 6 1 8.47 226.89 77.25 o 4 6 1 870.96 905.88 122.29 o 6 6 1 879.70 1007.70 110.17 o 8 6 1 66.54 220.64 62.63 o 10 6 1 1447.02 1243.78 167.55 o 12 6 1 639.38 354.24 86.49 o 14 6 1 3.01 191.20 84.83 o 16 6 1 23.33 119.05 234.48 o -15 7 1 1686.01 1471.66 347.19 o -13 7 1 5.81 228.97 131.02 o -11 7 1 340.59 403.57 107.61 o -9 7 1 5228.18 5277.61 343.15 o -7 7 1 14018.55 14414.26 700.07 o -5 7 1 1040.74 988.48 131.73 o -3 7 1 10586.01 10889.97 490.65 o -1 7 1 4232.00 4408.75 331.28 o 1 7 1 22.14 167.92 82.82 o 3 7 1 139.85 245.45 59.85 o 5 7 1 4257.29 4395.07 250.98 o 7 7 1 1841.25 1652.03 207.38 o 9 7 1 1628.73 1769.36 171.12 o 11 7 1 3598.91 3331.64 292.84 o 13 7 1 2312.27 2222.94 358.41 o -10 8 1 1063.25 1350.37 294.29 o -8 8 1 464.00 447.46 182.12 o -6 8 1 8192.49 9088.23 514.05 o -4 8 1 4848.31 5250.10 443.06 o -2 8 1 457.35 716.08 166.35 o 0 8 1 4719.02 5336.20 508.79 o 2 8 1 10509.42 11155.47 552.88 o 4 8 1 8420.65 8663.43 497.11 o 6 8 1 110.02 245.92 105.46 o 8 8 1 8541.46 8626.29 598.24 o 10 8 1 3844.63 3073.29 410.75 o -24 0 2 8324.77 9552.32 1335.05 o -22 0 2 5690.81 4961.92 552.17 o -20 0 2 6163.85 7350.26 735.76 o -18 0 2 7301.11 7899.70 383.68 o -16 0 2 20904.04 21698.55 602.49 o -14 0 2 41003.57 42254.13 671.36 o -12 0 2 7224.25 8094.61 393.61 o -10 0 2 136962.44 134230.38 3227.20 o -8 0 2 50898.22 51285.45 998.73 o -6 0 2 1330.46 1344.61 122.51 o -4 0 2 7240.46 7240.39 171.88 o 2 0 2 181136.13 156906.89 5168.37 o 6 0 2 4680.77 3994.85 150.63 o 8 0 2 77528.77 78006.94 986.55 o 10 0 2 4794.22 4316.89 195.60 o 12 0 2 12812.05 12585.83 374.73 o 14 0 2 22563.48 24182.91 573.01 o 16 0 2 750.32 633.46 224.85 o 18 0 2 1432.76 1339.11 198.53 o 20 0 2 93.71 298.63 115.73 o 22 0 2 174.39 182.52 201.59 o -23 1 2 1917.30 1496.28 292.04 o -21 1 2 5731.56 5394.03 396.98 o -19 1 2 1819.86 1651.86 141.73 o -17 1 2 731.48 655.59 83.80 o -15 1 2 805.16 993.58 92.47 o -13 1 2 102375.82 105607.53 1170.05 o -11 1 2 15166.20 14296.90 244.17 o -9 1 2 61064.02 56305.16 690.68 o -7 1 2 203839.63 194559.77 1760.23 o -5 1 2 109603.24 110244.37 1165.21 o -3 1 2 23527.10 22849.64 272.65 o -1 1 2 350.63 275.79 32.77 o 1 1 2 80184.80 75114.20 619.59 o 3 1 2 45664.07 45851.43 459.11 o 5 1 2 9290.80 10349.15 171.33 o 7 1 2 0.84 34.51 45.55 o 9 1 2 47786.30 46254.26 576.95 o 11 1 2 1857.81 1922.42 103.82 o 13 1 2 89441.56 90065.96 785.11 o 15 1 2 42918.48 47355.20 957.72 o 17 1 2 2038.39 1655.07 120.72 o 19 1 2 16532.77 17798.16 513.52 o 21 1 2 292.78 405.98 109.15 o 23 1 2 39.08 97.47 162.53 o -22 2 2 1126.36 1070.04 191.56 o -20 2 2 974.13 1036.04 180.84 o -18 2 2 1166.15 1175.38 118.51 o -16 2 2 2732.08 2557.78 136.54 o -14 2 2 7220.81 6788.64 331.67 o -12 2 2 211.50 363.29 82.90 o -10 2 2 25020.75 25447.55 436.13 o -8 2 2 1682.02 1789.37 118.64 o -6 2 2 4819.50 4735.53 109.78 o -4 2 2 9652.39 9048.86 169.90 o -2 2 2 49133.48 47623.03 476.55 o 0 2 2 10202.19 10322.81 190.43 o 2 2 2 66173.20 65241.06 600.24 o 4 2 2 166615.30 160653.59 1314.61 o 6 2 2 933.39 1064.79 63.65 o 8 2 2 32101.27 33547.80 559.13 o 10 2 2 147.16 168.12 51.11 o 12 2 2 72.87 135.93 52.03 o 14 2 2 3569.27 3719.66 167.44 o 16 2 2 840.32 816.04 82.77 o 18 2 2 292.30 230.47 63.99 o 20 2 2 139.27 93.00 46.07 o 22 2 2 175.66 230.09 176.72 o -21 3 2 3.91 255.52 115.23 o -19 3 2 0.31 196.50 116.60 o -17 3 2 7.80 187.18 91.16 o -15 3 2 769.87 588.59 133.77 o -13 3 2 384.29 361.18 93.69 o -11 3 2 42.25 285.89 89.28 o -9 3 2 2784.69 3014.98 181.49 o -7 3 2 960.01 1130.59 85.43 o -5 3 2 11.13 159.61 41.27 o -3 3 2 1058.18 1477.40 90.57 o -1 3 2 555.66 608.07 62.76 o 1 3 2 212.55 318.81 49.41 o 3 3 2 160.82 188.51 64.44 o 5 3 2 1405.87 1465.43 92.41 o 7 3 2 5960.26 6072.89 151.16 o 9 3 2 63.02 190.84 37.68 o 11 3 2 1163.18 1206.55 89.84 o 13 3 2 1039.38 923.17 77.97 o 15 3 2 742.68 635.49 127.31 o 17 3 2 660.92 481.37 102.54 o 19 3 2 29.21 253.48 82.58 o 21 3 2 3.78 -5.65 138.67 o -20 4 2 882.33 658.44 175.92 o -18 4 2 2821.22 2876.99 225.86 o -16 4 2 7074.74 7124.63 589.00 o -14 4 2 2903.38 2611.96 225.16 o -12 4 2 15.83 99.06 62.40 o -10 4 2 12601.81 13066.44 328.12 o -8 4 2 4178.81 4157.00 185.59 o -6 4 2 131.93 189.08 52.09 o -4 4 2 2482.50 2770.29 128.05 o -2 4 2 57500.14 59562.02 635.43 o 0 4 2 20.23 167.09 51.00 o 2 4 2 53214.49 53594.73 582.67 o 4 4 2 63160.41 63223.18 661.94 o 6 4 2 3422.31 3260.77 204.75 o 8 4 2 6306.88 6370.50 190.71 o 10 4 2 3441.11 3248.22 155.86 o 12 4 2 3979.04 3770.44 181.06 o 14 4 2 2513.83 2392.14 150.82 o 16 4 2 19.84 41.36 42.51 o 18 4 2 90.80 174.68 65.81 o 20 4 2 181.09 109.42 196.02 o -19 5 2 238.07 -20.60 187.88 o -17 5 2 380.13 381.52 146.29 o -15 5 2 2896.60 2922.02 279.12 o -13 5 2 34713.35 36897.86 956.43 o -11 5 2 6589.23 6944.87 247.53 o -9 5 2 31251.82 32839.42 882.72 o -7 5 2 66738.83 72689.20 1415.40 o -5 5 2 21854.84 23245.21 646.81 o -3 5 2 18.94 199.96 62.28 o -1 5 2 6087.50 6175.58 215.58 o 1 5 2 37686.34 39862.67 839.46 o 3 5 2 9122.58 8707.30 234.71 o 5 5 2 364.78 413.11 69.43 o 7 5 2 391.45 398.04 102.49 o 9 5 2 15596.34 15417.93 452.68 o 11 5 2 97.05 136.96 108.55 o 13 5 2 30115.87 30281.00 1044.32 o 15 5 2 26101.22 26900.56 1736.15 o 17 5 2 525.52 233.26 167.89 o 19 5 2 5003.52 5046.22 743.08 o -18 6 2 2033.82 2400.90 333.84 o -16 6 2 5050.12 4928.50 535.96 o -14 6 2 4362.68 4188.79 356.29 o -12 6 2 29.60 143.26 52.03 o -10 6 2 14954.64 15635.59 511.20 o -8 6 2 1895.31 2040.84 213.37 o -6 6 2 3464.63 3644.09 212.33 o -4 6 2 4179.71 4072.76 220.11 o -2 6 2 66947.79 73825.94 1493.05 o 0 6 2 3092.96 3241.35 223.60 o 2 6 2 71295.57 76127.05 2064.17 o 4 6 2 87388.46 97043.13 1926.62 o 6 6 2 723.74 721.33 101.56 o 8 6 2 19038.96 18773.93 563.44 o 10 6 2 3143.38 2749.73 177.95 o 12 6 2 1007.77 865.61 92.06 o 14 6 2 1729.05 1604.94 201.10 o 16 6 2 213.56 -0.65 479.87 o -15 7 2 4.22 66.18 224.97 o -13 7 2 9740.69 11046.12 881.21 o -11 7 2 4842.89 4623.25 348.51 o -9 7 2 5332.13 5127.28 368.02 o -7 7 2 21428.65 22910.88 983.14 o -5 7 2 5456.60 5239.84 329.91 o -3 7 2 837.61 922.41 242.13 o -1 7 2 2690.06 2703.19 242.28 o 1 7 2 6968.39 7138.27 340.42 o 3 7 2 41.83 55.60 98.53 o 5 7 2 705.01 547.46 121.40 o 7 7 2 537.72 356.67 88.77 o 9 7 2 5433.55 5327.28 410.05 o 11 7 2 1.80 113.68 102.45 o 13 7 2 10247.47 12311.18 1194.82 o -10 8 2 1761.07 1489.33 285.31 o -8 8 2 34.10 176.42 109.13 o -6 8 2 1919.97 2272.48 287.35 o -4 8 2 41.48 341.00 101.24 o -2 8 2 3230.14 3445.68 343.63 o 0 8 2 869.67 932.27 182.75 o 2 8 2 2488.97 2558.58 278.90 o 4 8 2 3842.97 3887.70 405.30 o 6 8 2 47.69 176.38 142.36 o 8 8 2 2812.38 2808.51 317.75 o 10 8 2 98.67 191.50 134.99 o -23 1 3 27.73 169.11 120.76 o -21 1 3 124.94 182.84 141.98 o -19 1 3 109.05 230.64 53.15 o -17 1 3 632.30 598.06 72.64 o -15 1 3 4514.11 4160.68 168.22 o -13 1 3 1396.42 1403.44 96.04 o -11 1 3 8165.87 8538.27 172.36 o -9 1 3 21793.88 22783.43 318.02 o -7 1 3 5080.68 4358.66 106.26 o -5 1 3 161084.28 160366.34 1665.31 o -3 1 3 186135.28 177680.42 1591.68 o -1 1 3 39376.06 38256.43 363.48 o 1 1 3 91621.83 87687.25 721.23 o 3 1 3 5422.20 5633.83 150.69 o 5 1 3 5755.04 5669.94 124.03 o 7 1 3 12421.41 12451.95 196.32 o 9 1 3 15598.95 15039.48 244.85 o 11 1 3 101.64 218.57 55.49 o 13 1 3 8063.09 7964.37 211.89 o 15 1 3 5103.30 4781.21 191.22 o 17 1 3 3746.91 4084.04 195.91 o 19 1 3 287.78 366.10 75.45 o 21 1 3 1713.31 1697.41 186.81 o 23 1 3 1392.80 1596.96 215.43 o -22 2 3 1147.32 1381.14 373.05 o -20 2 3 18042.56 18408.77 1045.40 o -18 2 3 145.78 284.31 104.58 o -16 2 3 48176.68 52420.83 1311.43 o -14 2 3 79434.26 83383.07 1172.49 o -12 2 3 1191.19 1401.58 122.44 o -10 2 3 12696.35 11771.36 296.43 o -8 2 3 5081.93 5328.36 193.67 o -6 2 3 1413.62 1523.96 76.83 o -4 2 3 41607.59 40335.48 431.49 o -2 2 3 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