# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ak179dm in C2/c (yellow block)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 509.43 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7715 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 18.0119 _cell_length_b 6.8727 _cell_length_c 16.4295 _cell_angle_alpha 90.000 _cell_angle_beta 105.059 _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 27160.33 26490.64 745.07 o 6 0 0 1413.95 1503.30 69.39 o 8 0 0 8047.46 8149.78 201.48 o 10 0 0 48703.05 49985.77 876.79 o 12 0 0 73483.34 77031.09 1317.48 o 14 0 0 58118.95 65490.33 1239.54 o 16 0 0 6304.91 6680.36 178.12 o 18 0 0 2054.64 2178.06 103.74 o 20 0 0 3425.79 3146.88 248.63 o 22 0 0 5104.81 4310.45 395.04 o 1 1 0 277.59 951.62 78.52 o 3 1 0 13720.30 13995.81 192.88 o 5 1 0 91.79 45.82 30.98 o 7 1 0 3474.57 3855.37 85.64 o 9 1 0 100.17 21.87 39.89 o 11 1 0 0.36 -15.46 41.78 o 13 1 0 1147.75 1204.00 57.80 o 15 1 0 55.33 22.63 44.28 o 17 1 0 113.21 -2.10 45.36 o 19 1 0 696.94 725.13 72.45 o 21 1 0 163.90 99.59 107.04 o 0 2 0 34039.29 31020.03 522.69 o 2 2 0 33287.39 30829.27 678.46 o 4 2 0 111318.13 102365.16 1841.06 o 6 2 0 131198.45 127947.40 3072.95 o 8 2 0 69913.28 70825.32 1003.07 o 10 2 0 13404.97 12580.93 238.30 o 12 2 0 5667.07 5459.49 116.29 o 14 2 0 8092.07 8237.54 188.54 o 16 2 0 16263.05 17774.93 364.79 o 18 2 0 20060.26 22685.11 364.19 o 20 2 0 11192.62 13114.33 456.63 o 1 3 0 602.81 989.15 56.46 o 3 3 0 5558.68 6407.78 162.38 o 5 3 0 2169.70 2316.05 75.13 o 7 3 0 357.63 329.53 48.34 o 9 3 0 10.06 8.96 36.85 o 11 3 0 610.44 634.09 44.95 o 13 3 0 147.92 147.90 42.82 o 15 3 0 150.35 3.24 42.26 o 17 3 0 252.55 126.89 55.99 o 19 3 0 12.67 -90.22 90.22 o 21 3 0 182.91 4.26 163.08 o 0 4 0 42507.74 39028.37 761.43 o 2 4 0 65289.18 62720.66 1036.67 o 4 4 0 39683.89 38746.28 631.49 o 6 4 0 6407.26 6125.22 156.03 o 8 4 0 11832.57 11454.57 234.09 o 10 4 0 19381.09 18898.04 371.94 o 12 4 0 26473.10 28440.36 737.99 o 14 4 0 18094.41 19474.40 433.62 o 16 4 0 12720.63 13103.74 520.06 o 18 4 0 4797.53 4874.55 343.15 o 20 4 0 935.68 908.24 121.18 o 1 5 0 60.27 -1.27 52.97 o 3 5 0 4869.68 4743.10 120.37 o 5 5 0 4.73 5.94 73.22 o 7 5 0 1088.76 977.06 81.94 o 9 5 0 1553.84 1505.08 72.21 o 11 5 0 968.42 908.15 91.01 o 13 5 0 461.76 438.81 58.07 o 15 5 0 573.81 582.69 93.13 o 17 5 0 201.81 268.63 90.91 o 0 6 0 13263.80 14388.34 555.37 o 2 6 0 12192.88 12568.74 507.81 o 4 6 0 19727.54 20395.36 348.70 o 6 6 0 11187.95 11761.60 220.55 o 8 6 0 13757.96 14318.31 461.57 o 10 6 0 13349.64 12973.86 302.11 o 12 6 0 5470.50 5409.37 171.00 o 14 6 0 4479.12 4560.34 167.39 o 16 6 0 4088.95 3800.97 193.24 o 1 7 0 561.49 531.77 73.59 o 3 7 0 1597.90 1654.52 124.62 o 5 7 0 810.41 719.48 87.79 o 7 7 0 50.71 69.90 65.88 o 9 7 0 1161.76 1307.74 190.06 o 11 7 0 390.42 308.79 75.79 o 13 7 0 151.76 189.47 99.51 o 2 8 0 6123.65 6482.58 499.83 o 4 8 0 4462.76 3836.00 406.01 o 6 8 0 4446.56 4355.39 359.94 o 8 8 0 3409.10 3449.54 309.59 o -21 1 1 8380.59 9603.58 431.48 o -19 1 1 9241.89 10219.87 222.80 o -17 1 1 11957.75 13327.07 215.59 o -15 1 1 22521.50 25369.05 354.56 o -13 1 1 23303.38 23993.00 346.90 o -11 1 1 28681.25 28493.90 381.53 o -9 1 1 41208.48 40174.28 611.25 o -7 1 1 45351.98 44979.31 662.76 o -5 1 1 18649.90 17485.11 275.42 o -3 1 1 83299.83 80651.17 1113.00 o -1 1 1 173187.80 155732.56 3452.17 o 1 1 1 52150.28 50826.49 741.20 o 3 1 1 87656.52 80768.63 1112.96 o 5 1 1 72593.44 68387.79 1021.98 o 7 1 1 44387.77 44813.05 650.14 o 9 1 1 31368.12 30758.56 487.95 o 11 1 1 49674.40 50103.52 631.38 o 13 1 1 29505.77 31025.25 418.45 o 15 1 1 16396.88 17580.83 258.86 o 17 1 1 10785.14 11658.47 197.07 o 19 1 1 8302.43 8914.38 222.58 o 21 1 1 2999.00 2954.49 249.00 o -22 2 1 157.23 293.02 122.81 o -20 2 1 132.17 415.90 198.57 o -18 2 1 123.89 121.54 55.84 o -16 2 1 453.77 393.96 49.97 o -14 2 1 31.68 159.88 48.44 o -12 2 1 628.40 577.55 53.28 o -10 2 1 1221.37 1030.68 47.25 o -8 2 1 5737.20 5998.72 223.87 o -6 2 1 53.85 359.67 51.03 o -4 2 1 3374.91 3092.52 79.87 o -2 2 1 9883.61 9620.37 145.93 o 0 2 1 668.98 743.48 28.35 o 2 2 1 60.98 -13.83 24.33 o 4 2 1 2309.94 2371.93 51.21 o 6 2 1 172.54 387.91 38.01 o 8 2 1 253.70 244.09 43.54 o 10 2 1 2409.13 2236.21 91.11 o 12 2 1 118.28 126.82 34.45 o 14 2 1 359.80 408.32 44.94 o 16 2 1 445.51 438.38 48.38 o 18 2 1 110.53 76.67 74.58 o 20 2 1 42.15 134.95 223.97 o -21 3 1 2561.76 2590.33 227.69 o -19 3 1 11094.65 12666.36 674.75 o -17 3 1 14343.42 15610.76 501.01 o -15 3 1 22282.60 23701.19 498.86 o -13 3 1 12800.60 12440.42 306.31 o -11 3 1 15253.85 15191.70 411.13 o -9 3 1 12714.15 12114.60 221.57 o -7 3 1 36130.09 34452.26 1036.02 o -5 3 1 78886.69 74735.79 1423.83 o -3 3 1 57187.25 56086.65 696.93 o -1 3 1 47589.95 44309.96 735.34 o 1 3 1 40349.63 38969.80 472.06 o 3 3 1 55834.77 53392.56 1246.42 o 5 3 1 27771.72 25216.05 510.52 o 7 3 1 51573.00 49500.89 998.26 o 9 3 1 28104.20 26604.85 601.28 o 11 3 1 23028.22 23127.83 343.07 o 13 3 1 14122.69 14206.96 346.72 o 15 3 1 15037.84 15519.18 343.97 o 17 3 1 10877.63 11638.55 248.98 o 19 3 1 4959.10 4920.10 322.30 o -20 4 1 417.80 361.44 137.43 o -18 4 1 15.30 118.97 79.09 o -16 4 1 1310.47 1185.24 90.94 o -14 4 1 1805.97 1805.46 66.60 o -12 4 1 149.96 176.79 47.44 o -10 4 1 1235.63 1215.20 50.72 o -8 4 1 2274.82 2254.66 101.37 o -6 4 1 298.31 303.76 62.06 o -4 4 1 2371.09 2464.04 77.36 o -2 4 1 4584.11 4669.03 108.68 o 0 4 1 48.47 46.23 38.21 o 2 4 1 3296.98 3001.95 63.23 o 4 4 1 5817.21 6178.12 155.01 o 6 4 1 631.06 692.40 50.69 o 8 4 1 1403.63 1417.13 70.47 o 10 4 1 2247.75 2194.19 89.20 o 12 4 1 296.00 216.03 48.50 o 14 4 1 247.11 184.88 50.66 o 16 4 1 205.94 116.73 60.94 o 18 4 1 267.62 326.68 93.13 o -17 5 1 3987.22 3966.40 211.57 o -15 5 1 5379.61 5482.02 218.08 o -13 5 1 12828.86 13418.15 338.73 o -11 5 1 20426.72 20617.30 424.56 o -9 5 1 14217.57 14392.60 335.92 o -7 5 1 11876.27 11951.56 244.78 o -5 5 1 24616.44 23281.05 760.67 o -3 5 1 22296.83 22288.11 500.71 o -1 5 1 26998.65 27067.14 455.78 o 1 5 1 49214.17 47258.20 650.16 o 3 5 1 25310.19 24941.09 424.05 o 5 5 1 7522.86 7240.67 151.30 o 7 5 1 12624.19 12602.00 410.39 o 9 5 1 16198.67 16154.73 382.82 o 11 5 1 15438.09 16152.82 477.00 o 13 5 1 12249.08 12834.22 415.19 o 15 5 1 10311.93 11164.66 519.18 o 17 5 1 3030.32 2910.04 268.24 o -16 6 1 409.49 509.94 112.23 o -14 6 1 293.19 251.49 94.59 o -12 6 1 131.63 202.27 65.90 o -10 6 1 2546.34 2693.70 100.70 o -8 6 1 676.28 778.40 70.33 o -6 6 1 0.22 45.75 68.98 o -4 6 1 1902.92 1891.02 79.15 o -2 6 1 3270.30 3397.78 112.68 o 0 6 1 84.68 292.50 89.81 o 2 6 1 817.78 999.48 161.45 o 4 6 1 4156.62 4570.72 135.10 o 6 6 1 16.44 -56.49 56.49 o 8 6 1 1359.93 1356.08 78.65 o 10 6 1 1565.80 1466.59 91.63 o 12 6 1 114.07 69.18 76.93 o 14 6 1 341.73 120.82 78.22 o 16 6 1 932.09 1042.80 150.53 o -13 7 1 4138.03 4571.57 470.77 o -11 7 1 4728.62 4892.28 292.56 o -9 7 1 5381.59 5853.18 267.31 o -7 7 1 8970.73 9596.52 322.38 o -5 7 1 12146.03 12750.42 573.29 o -3 7 1 13308.45 13298.95 766.63 o -1 7 1 11597.82 12980.25 1947.81 o 1 7 1 8583.69 10910.50 923.69 o 3 7 1 8485.48 8026.48 371.65 o 5 7 1 7885.35 7767.03 330.22 o 7 7 1 8125.60 8594.21 306.88 o 9 7 1 6015.50 6723.36 309.88 o 11 7 1 3947.73 4290.04 181.76 o 13 7 1 3964.84 4196.02 301.89 o -10 8 1 180.20 179.09 111.65 o -8 8 1 490.11 459.95 153.61 o -6 8 1 1.96 -42.41 144.49 o -4 8 1 328.35 299.13 161.98 o -2 8 1 386.66 511.21 236.60 o 2 8 1 553.07 654.52 249.13 o 4 8 1 368.98 259.20 148.67 o 6 8 1 206.02 457.07 151.25 o 8 8 1 152.91 -67.50 238.19 o -22 0 2 7695.37 8661.22 579.86 o -20 0 2 2333.47 2256.96 132.62 o -18 0 2 4706.28 5112.66 159.62 o -16 0 2 15079.82 16137.63 355.61 o -14 0 2 33586.63 36276.11 680.56 o -12 0 2 75985.83 80971.52 1388.17 o -10 0 2 65273.34 65370.25 1717.07 o -8 0 2 38183.95 38134.85 957.11 o -6 0 2 2633.08 3794.48 114.69 o -4 0 2 164720.94 161441.89 3789.02 o -2 0 2 152800.17 135373.66 3145.27 o 2 0 2 153866.67 155705.42 3599.31 o 4 0 2 20251.29 19557.40 540.14 o 6 0 2 7118.96 6927.92 280.93 o 8 0 2 5491.60 6130.04 202.65 o 10 0 2 64326.27 67240.02 1148.05 o 12 0 2 53796.91 58319.38 1031.30 o 14 0 2 38275.70 40683.15 766.51 o 16 0 2 21526.96 24567.19 560.86 o 18 0 2 4685.88 4659.15 194.52 o 20 0 2 996.52 1255.28 146.49 o -21 1 2 6.02 -79.42 79.42 o -19 1 2 384.75 410.25 65.50 o -17 1 2 217.43 214.33 51.37 o -15 1 2 78.23 7.96 55.42 o -13 1 2 887.82 764.82 47.30 o -11 1 2 876.90 733.27 45.41 o -9 1 2 308.75 453.40 46.56 o -7 1 2 866.22 1171.07 68.98 o -5 1 2 3413.46 3489.68 100.88 o -3 1 2 1479.71 1704.21 51.87 o -1 1 2 2088.39 2570.97 68.45 o 1 1 2 644.41 943.68 34.82 o 3 1 2 12254.34 11976.46 173.27 o 5 1 2 141.17 142.71 26.00 o 7 1 2 17.42 165.21 39.53 o 9 1 2 189.72 221.98 31.18 o 11 1 2 247.77 334.99 34.24 o 13 1 2 0.77 -10.16 41.75 o 15 1 2 25.50 -37.89 37.89 o 17 1 2 401.38 391.41 44.73 o 19 1 2 38.77 -7.78 72.59 o 21 1 2 25.81 -26.97 75.05 o -22 2 2 3538.51 3588.17 247.76 o -20 2 2 12553.55 13996.56 484.22 o -18 2 2 22787.78 24980.32 479.34 o -16 2 2 24631.58 26707.03 390.84 o -14 2 2 9123.83 9295.34 158.23 o -12 2 2 5541.29 5364.42 111.25 o -10 2 2 17473.85 16728.10 243.75 o -8 2 2 69561.70 68943.33 1012.49 o -6 2 2 130136.65 129609.52 1796.74 o -4 2 2 166112.56 157559.94 1876.92 o -2 2 2 46761.74 43961.35 571.09 o 0 2 2 5726.47 5146.50 91.42 o 2 2 2 5494.66 5249.16 90.38 o 4 2 2 49119.47 44726.77 502.39 o 6 2 2 81752.88 75547.61 1464.75 o 8 2 2 78828.08 75918.35 1132.30 o 10 2 2 41871.10 41218.46 733.37 o 12 2 2 9299.64 9030.58 234.35 o 14 2 2 6806.02 6867.48 147.10 o 16 2 2 8742.54 9091.95 266.05 o 18 2 2 14973.12 16504.52 526.69 o 20 2 2 9956.05 10822.88 591.92 o -21 3 2 2.88 24.17 117.83 o -19 3 2 316.74 283.21 81.68 o -17 3 2 750.07 789.73 78.02 o -15 3 2 13.50 39.82 55.54 o -13 3 2 2.34 -48.26 48.26 o -11 3 2 2208.02 2137.16 78.96 o -9 3 2 1225.27 1222.00 60.60 o -7 3 2 693.18 839.81 100.17 o -5 3 2 1054.62 1033.49 58.90 o -3 3 2 75.17 372.41 44.09 o -1 3 2 1137.88 2125.05 241.09 o 1 3 2 4391.81 5372.72 107.81 o 3 3 2 49.04 230.39 46.38 o 5 3 2 12.87 37.43 54.41 o 7 3 2 192.96 211.80 65.06 o 9 3 2 1859.01 1827.49 65.10 o 11 3 2 74.71 67.32 49.31 o 13 3 2 0.28 27.58 37.83 o 15 3 2 151.97 186.25 42.84 o 17 3 2 19.39 -32.77 69.32 o 19 3 2 146.53 63.81 98.43 o -20 4 2 5031.62 5010.42 283.68 o -18 4 2 2822.73 2829.40 141.32 o -16 4 2 7010.06 6987.82 188.14 o -14 4 2 16380.55 16771.10 359.26 o -12 4 2 30717.44 32283.15 604.17 o -10 4 2 24145.60 23953.14 377.77 o -8 4 2 21230.77 22341.86 378.07 o -6 4 2 21954.45 21468.94 375.09 o -4 4 2 8761.85 7671.23 237.15 o -2 4 2 38282.50 34416.49 1075.37 o 0 4 2 112427.96 112746.36 1388.08 o 2 4 2 50363.92 48664.40 638.30 o 4 4 2 23399.01 22361.88 284.90 o 6 4 2 9210.82 8288.46 160.15 o 8 4 2 8669.51 8505.66 217.39 o 10 4 2 16070.96 16236.01 333.62 o 12 4 2 27776.56 28796.78 594.93 o 14 4 2 29932.68 32184.00 814.73 o 16 4 2 6033.58 6404.66 332.01 o 18 4 2 2469.61 2607.12 192.69 o -19 5 2 1.10 19.40 102.00 o -17 5 2 562.21 397.04 88.46 o -15 5 2 372.52 428.51 140.72 o -13 5 2 15.64 -3.68 48.45 o -11 5 2 322.58 264.29 61.77 o -9 5 2 2112.29 2006.07 74.22 o -7 5 2 536.20 495.50 59.23 o -5 5 2 922.11 1114.58 59.49 o -3 5 2 2989.42 3016.18 79.70 o -1 5 2 62.84 36.42 55.48 o 1 5 2 380.25 406.35 70.18 o 3 5 2 168.15 173.80 39.16 o 5 5 2 1427.04 1386.57 70.42 o 7 5 2 151.18 120.95 63.90 o 9 5 2 13.32 18.93 68.45 o 11 5 2 36.72 88.50 56.02 o 13 5 2 2.68 -63.49 70.70 o 15 5 2 62.05 1.91 70.59 o 17 5 2 68.06 50.94 160.04 o -16 6 2 4276.64 4333.84 346.49 o -14 6 2 4234.85 4194.80 162.00 o -12 6 2 5539.28 5572.20 181.14 o -10 6 2 4420.71 4588.15 127.05 o -8 6 2 17032.41 17018.14 369.11 o -6 6 2 22292.37 21934.51 604.27 o -4 6 2 21309.36 21223.14 494.27 o -2 6 2 13797.71 14613.40 482.54 o 0 6 2 13821.49 15920.96 365.95 o 2 6 2 9610.45 10329.17 256.12 o 4 6 2 10517.70 11281.16 266.18 o 6 6 2 24166.25 24910.79 525.92 o 8 6 2 14963.24 14970.48 386.32 o 10 6 2 9428.03 9942.16 255.04 o 12 6 2 4951.45 4750.90 222.63 o 14 6 2 4062.89 4216.71 424.74 o -13 7 2 45.50 27.47 121.50 o -11 7 2 95.08 58.93 112.27 o -9 7 2 631.63 762.56 92.13 o -7 7 2 732.47 812.02 110.02 o -5 7 2 82.01 11.53 72.24 o -3 7 2 802.43 789.40 268.27 o -1 7 2 593.22 360.64 172.43 o 1 7 2 152.31 262.55 82.28 o 3 7 2 1488.42 1404.14 128.59 o 5 7 2 509.95 451.44 101.39 o 7 7 2 168.94 40.05 69.39 o 9 7 2 673.20 747.32 85.31 o 11 7 2 628.11 643.93 99.48 o 13 7 2 31.80 163.08 85.49 o -10 8 2 2601.20 2563.72 162.59 o -8 8 2 2631.87 3085.90 194.17 o -6 8 2 4079.55 4556.81 401.21 o 0 8 2 6072.98 7068.35 577.70 o 2 8 2 5536.80 4938.48 424.52 o 4 8 2 4746.82 4974.51 759.53 o 6 8 2 4429.48 5175.70 249.17 o 8 8 2 4717.96 4855.92 458.50 o -23 1 3 5135.71 6234.61 445.54 o -21 1 3 7021.43 7951.61 275.58 o -19 1 3 10677.50 11524.98 246.09 o -17 1 3 10404.40 10918.57 192.65 o -15 1 3 11026.33 11496.09 185.89 o -13 1 3 21057.31 21025.20 383.48 o -11 1 3 44263.98 43501.57 935.80 o -9 1 3 43931.40 43812.02 682.52 o -7 1 3 62123.89 58804.64 844.11 o -5 1 3 164668.30 158825.16 3021.18 o -3 1 3 57331.53 55719.41 1157.96 o -1 1 3 78803.98 80593.07 2526.29 o 1 1 3 99490.02 103184.14 2631.20 o 3 1 3 82849.55 77165.30 1748.36 o 5 1 3 26033.34 23118.17 338.37 o 7 1 3 47015.75 44839.24 939.90 o 9 1 3 39067.63 38131.89 860.95 o 11 1 3 23043.47 23051.84 541.04 o 13 1 3 20569.92 21057.44 562.33 o 15 1 3 18068.63 19505.22 412.76 o 17 1 3 7463.11 8196.88 213.02 o 19 1 3 3854.38 4013.47 142.43 o 21 1 3 5371.73 5302.47 323.43 o -22 2 3 170.23 128.43 114.38 o -20 2 3 126.38 117.47 91.14 o -18 2 3 280.59 127.77 62.41 o -16 2 3 226.05 239.85 77.31 o -14 2 3 2114.27 2160.35 70.06 o -12 2 3 6.10 33.27 45.01 o -10 2 3 45.73 15.89 37.62 o -8 2 3 1203.75 1106.70 60.22 o -6 2 3 560.24 866.68 55.20 o -4 2 3 23.02 -35.83 35.83 o -2 2 3 5509.28 5630.91 153.01 o 0 2 3 388.75 271.43 23.91 o 2 2 3 46.95 -25.72 25.72 o 4 2 3 12888.62 13823.71 222.65 o 6 2 3 2402.18 2388.37 74.45 o 8 2 3 755.15 657.26 46.72 o 10 2 3 722.24 827.41 42.48 o 12 2 3 1310.26 1212.85 45.29 o 14 2 3 22.91 -34.95 34.95 o 16 2 3 142.03 66.03 45.80 o 18 2 3 948.43 990.80 90.40 o 20 2 3 51.90 153.60 99.25 o -21 3 3 3258.98 3060.40 191.04 o -19 3 3 8351.10 8682.76 230.66 o -17 3 3 13343.63 13630.97 305.73 o -15 3 3 18291.43 18705.97 465.94 o -13 3 3 16327.61 16842.47 376.29 o -11 3 3 10674.17 10451.01 196.88 o -9 3 3 29178.38 28969.62 616.67 o -7 3 3 40535.07 39507.98 580.18 o -5 3 3 72304.34 72869.73 1061.69 o -3 3 3 72166.04 69499.91 1074.43 o -1 3 3 80035.43 76769.98 1796.59 o 1 3 3 11897.62 11234.25 168.33 o 3 3 3 24998.39 23415.00 286.22 o 5 3 3 32681.69 29850.12 381.82 o 7 3 3 44074.33 42336.16 644.95 o 9 3 3 38110.89 37727.29 501.41 o 11 3 3 19509.38 19490.67 347.41 o 13 3 3 12994.34 13656.30 362.26 o 15 3 3 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