data_1a _shelx_title ' aalborg_pgj_5 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 350.71 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7502 loop_ _space_group_symop_operation_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 7.6852 _cell_length_b 14.3992 _cell_length_c 8.7963 _cell_angle_alpha 90.000 _cell_angle_beta 95.860 _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 2 37016.58 37871.41 303.41 o 0 0 4 45454.11 46582.97 615.91 o 0 0 6 58944.02 44577.84 1289.72 o 0 0 -8 2673.17 2626.29 318.13 o 0 0 10 3992.01 3608.83 428.25 o 0 -1 2 23696.68 25726.65 178.59 o 0 1 3 1402.11 1479.69 71.04 o 0 -1 4 25846.00 21729.80 412.16 o 0 1 5 38340.13 32352.92 596.70 o 0 1 6 2.87 22.56 97.85 o 0 1 7 7090.32 6467.16 258.62 o 0 1 -8 12986.01 16549.79 551.82 o 0 -1 -9 340.29 323.86 134.67 o 0 -1 10 4723.97 2949.63 407.73 o 0 1 -11 6384.79 7905.26 372.01 o 0 -2 1 32447.58 35905.61 231.63 o 0 -2 -2 501.67 654.13 54.33 o 0 2 -3 111883.03 116122.06 449.14 o 0 2 4 106.52 165.82 53.73 o 0 -2 -5 19596.80 16197.08 375.18 o 0 -2 6 3483.31 3045.98 178.09 o 0 2 7 11241.62 9399.87 362.23 o 0 -2 -8 471.62 467.46 138.35 o 0 2 9 24841.74 32825.40 729.27 o 0 2 -10 540.97 542.45 154.25 o 0 2 11 1347.46 1545.51 199.11 o 0 3 -1 36757.67 40975.96 249.28 o 0 3 2 92792.92 99146.30 447.56 o 0 -3 -3 1615.90 1746.10 68.81 o 0 -3 -4 38912.59 38597.95 343.51 o 0 3 5 9991.72 9633.48 185.43 o 0 -3 6 2711.41 2744.67 145.63 o 0 -3 -7 3891.46 3022.23 242.63 o 0 3 -8 18423.48 15307.94 588.82 o 0 -3 9 61.30 53.68 163.20 o 0 -3 10 5227.57 6228.08 307.76 o 0 -3 11 576.65 622.42 213.10 o 0 4 0 122994.88 137538.77 642.53 o 0 -4 -1 12293.82 13447.83 128.99 o 0 -4 2 26429.31 27751.35 191.95 o 0 4 -3 19305.38 19699.43 205.78 o 0 -4 4 27102.44 27549.07 269.41 o 0 -4 -5 33.44 54.18 69.44 o 0 4 6 40586.99 36541.86 528.25 o 0 4 7 2648.34 2388.39 199.70 o 0 4 8 3027.56 3065.50 212.34 o 0 -4 9 811.77 881.17 187.41 o 0 -4 -10 5251.66 4403.19 391.23 o 0 4 11 9.27 52.72 193.90 o 0 5 -1 61587.88 66463.33 238.40 o 0 5 -2 5109.73 5618.40 100.82 o 0 -5 3 63.63 111.58 55.96 o 0 5 -4 5877.65 5631.89 138.32 o 0 -5 -5 35765.28 34275.55 423.05 o 0 -5 -6 338.60 302.92 90.01 o 0 5 7 25406.87 23749.91 462.84 o 0 5 8 2455.57 2009.60 202.94 o 0 -5 9 303.23 379.13 161.70 o 0 -5 -10 1377.83 1495.81 206.79 o 0 -5 -11 9500.30 7987.83 595.34 o 0 -6 0 25294.82 27926.68 284.46 o 0 6 -1 21141.09 23122.21 153.40 o 0 -6 2 5067.04 5241.87 91.65 o 0 6 3 56463.20 55281.75 401.49 o 0 6 4 4840.63 4654.25 135.07 o 0 6 5 4433.09 4261.90 132.82 o 0 6 -6 13177.87 13197.73 268.66 o 0 6 -7 7285.82 6497.71 320.07 o 0 -6 8 507.13 548.40 145.72 o 0 6 -9 8603.29 9614.19 362.92 o 0 -6 10 3263.10 3395.44 274.07 o 0 -6 -11 1426.95 1386.87 244.32 o 0 -7 1 1167.48 1262.60 56.31 o 0 7 -2 84646.44 89463.37 395.43 o 0 7 3 628.70 556.27 62.95 o 0 -7 -4 33011.60 31828.10 318.12 o 0 -7 5 88.75 67.42 67.58 o 0 -7 -6 2138.07 2210.63 141.85 o 0 -7 -7 1730.65 1584.21 146.41 o 0 -7 8 17914.00 19360.54 481.07 o 0 7 -9 126.40 129.64 155.15 o 0 -7 10 5397.88 6371.91 348.64 o 0 8 0 16397.90 17516.44 255.38 o 0 8 -1 9136.39 9610.22 111.98 o 0 8 2 9303.29 9825.29 143.63 o 0 -8 -3 30955.37 31400.36 277.57 o 0 -8 4 3936.97 3863.11 138.67 o 0 -8 -5 2300.36 2187.22 109.35 o 0 -8 6 17781.62 17589.50 338.15 o 0 8 7 5026.33 5009.41 205.64 o 0 8 8 3631.38 3859.85 216.87 o 0 8 9 5393.29 6266.77 296.63 o 0 8 10 3139.90 3343.91 316.83 o 0 9 -1 42754.82 44484.26 372.70 o 0 -9 -2 274.67 301.28 76.89 o 0 9 3 5.71 19.43 71.53 o 0 -9 4 133.36 110.07 75.93 o 0 -9 5 25263.70 24646.93 348.74 o 0 9 6 65.55 72.64 97.40 o 0 -9 7 19363.01 19102.24 413.79 o 0 9 8 831.14 860.71 163.72 o 0 9 9 313.59 222.44 160.77 o 0 9 -10 10.03 -31.80 201.12 o 0 10 0 41360.55 42472.70 465.91 o 0 10 -1 5457.89 5629.34 143.97 o 0 -10 2 8033.96 8239.63 171.37 o 0 10 -3 9211.52 8938.81 202.66 o 0 10 -4 16220.65 15348.16 291.32 o 0 -10 5 731.49 775.13 106.07 o 0 10 6 14460.08 14422.62 312.31 o 0 -10 7 2015.32 1830.28 188.26 o 0 10 -8 343.84 274.88 145.89 o 0 10 9 3064.03 3061.89 232.07 o 0 11 -1 2786.51 2723.71 130.16 o 0 -11 2 29586.60 29955.95 352.11 o 0 -11 3 2021.75 1801.35 118.95 o 0 -11 -4 27407.11 26649.94 392.85 o 0 -11 5 1764.51 1683.35 144.40 o 0 -11 6 5.83 31.98 112.78 o 0 11 7 32.91 39.25 129.69 o 0 11 8 10652.83 11567.95 395.96 o 0 -11 -9 752.27 830.88 197.18 o 0 12 0 5106.25 5070.17 250.39 o 0 12 1 5486.16 5815.24 173.37 o 0 -12 2 613.24 510.80 94.29 o 0 -12 3 17166.38 16895.44 317.70 o 0 -12 4 360.93 313.98 115.04 o 0 -12 5 4387.35 4371.64 189.72 o 0 12 -6 3456.67 3314.09 182.67 o 0 12 -7 5512.96 5653.30 247.00 o 0 -12 8 691.74 672.72 158.21 o 0 12 -9 10432.77 10882.99 436.93 o 0 13 -1 20606.89 21230.43 322.03 o 0 13 2 4309.37 4325.93 176.56 o 0 13 3 68.93 137.43 115.85 o 0 -13 4 3359.37 3401.90 191.41 o 0 13 -5 14169.26 14461.68 325.28 o 0 13 -6 328.19 269.96 123.13 o 0 -13 7 5248.33 5236.79 264.43 o 0 -13 -8 2168.30 2444.11 214.40 o 0 14 0 30440.62 28977.54 727.79 o 0 -14 -1 14.37 37.23 120.78 o 0 14 2 3457.45 3403.07 200.26 o 0 -14 -3 679.50 545.99 139.46 o 0 -14 -4 8438.55 8321.51 281.83 o 0 14 5 1207.94 1343.56 169.96 o 0 14 -6 12795.74 13438.86 340.53 o 0 14 -7 44.08 195.22 153.53 o 0 -15 -1 4969.70 4977.21 235.91 o 0 -15 2 6220.34 5811.58 268.61 o 0 15 -3 9.79 40.07 155.47 o 0 -15 -4 8170.06 8223.96 309.63 o 0 15 5 4679.82 5036.60 277.35 o 0 15 6 84.31 178.03 167.19 o 0 15 7 1946.09 2177.85 227.34 o 0 -16 0 308.08 331.78 190.77 o 0 -16 1 3850.85 3931.37 238.90 o 0 -16 -2 48.21 82.39 175.16 o 0 -16 3 13933.52 13923.25 455.73 o 0 16 4 24.06 5.84 183.62 o 0 -16 -5 2260.45 2163.57 240.96 o 0 16 -6 0.31 91.80 167.19 o 0 17 -1 4177.72 4300.39 250.07 o 0 17 -2 9728.67 10162.26 372.83 o 0 17 3 5.58 43.04 201.66 o 0 -17 4 4519.18 4921.49 279.14 o 0 17 -5 2737.89 2422.85 242.19 o 0 -18 0 9519.41 10057.74 521.65 o 0 -18 1 418.39 478.78 182.69 o 0 18 -2 2260.54 2406.88 254.68 o 0 -18 3 248.58 246.70 209.25 o 0 -18 4 2071.76 2040.03 244.57 o 0 -19 -1 5058.61 5326.91 310.86 o -1 0 11 2370.65 2694.65 473.43 o -1 0 9 7328.35 8102.41 319.52 o -1 0 7 5634.03 5359.34 234.56 o 1 0 -5 550.06 687.12 99.47 o -1 0 3 8325.99 8128.74 138.67 o -1 0 1 38511.38 40534.95 342.99 o 1 0 1 549.53 454.54 75.97 o 1 0 3 34763.98 33634.79 288.11 o 1 0 5 24719.80 23100.39 322.93 o 1 0 7 3974.10 4238.83 215.49 o 1 0 9 18410.39 18644.05 452.62 o 1 1 -11 2103.27 2321.20 375.28 o 1 1 -10 1255.79 1515.31 152.22 o 1 -1 -9 1341.86 1263.10 128.60 o 1 -1 -8 2224.86 2354.75 136.69 o 1 -1 -7 359.25 435.10 92.54 o -1 -1 6 761.68 722.05 86.17 o 1 -1 -5 9175.71 8728.12 151.39 o -1 -1 4 3783.70 3757.42 97.04 o -1 1 3 2468.92 2501.88 64.75 o 1 1 -2 9567.88 9458.50 85.65 o -1 1 1 9127.48 9762.84 89.81 o -1 -1 -1 14412.60 14446.56 105.61 o -1 1 -2 4715.90 4823.79 71.08 o 1 1 3 229.85 241.30 47.47 o 1 -1 4 26997.69 25728.91 203.77 o -1 -1 -5 3835.77 3868.01 108.52 o -1 1 -6 1745.38 1733.23 96.01 o 1 -1 7 4934.46 4819.97 158.26 o 1 1 8 3392.42 3282.50 150.40 o 1 -1 9 506.05 554.27 117.20 o -1 -1 -10 5966.45 6289.46 217.67 o 1 2 -11 234.92 424.25 286.78 o 1 -2 -10 3457.29 3438.04 447.59 o -1 2 9 120.73 42.17 117.69 o -1 -2 8 38.86 221.89 92.82 o -1 2 7 1460.74 1380.27 101.93 o 1 2 -6 10828.22 10092.28 185.35 o 1 2 -5 136.75 98.75 49.51 o -1 2 4 14584.48 13891.65 133.12 o 1 -2 -3 316.00 293.33 43.05 o -1 2 2 2196.53 2276.35 48.33 o -1 -2 1 4076.33 4276.86 54.04 o 1 -2 0 37298.99 40692.96 163.61 o -1 2 -1 854.93 987.41 41.03 o -1 2 -2 16454.36 16557.31 125.21 o 1 2 3 36.26 54.02 38.64 o -1 -2 -4 1893.35 1863.89 67.75 o 1 2 5 231.66 232.76 52.92 o -1 -2 -6 18304.09 17250.06 239.29 o -1 2 -7 7.63 53.44 87.49 o 1 2 8 8353.19 8229.30 211.62 o 1 2 9 287.42 279.96 112.37 o 1 3 -11 6104.65 6760.91 465.88 o 1 -3 -10 1745.86 2162.21 412.68 o 1 -3 -9 797.49 776.76 129.64 o 1 3 -8 1949.82 1954.76 138.23 o 1 -3 -7 1710.60 1941.97 119.03 o -1 -3 6 25.13 44.24 77.84 o -1 3 5 8936.64 8201.53 135.70 o 1 -3 -4 110.39 106.30 45.12 o -1 -3 3 2849.03 2826.12 63.88 o 1 -3 -2 1304.63 1287.16 46.03 o 1 -3 -1 4445.74 4449.28 60.11 o -1 -3 0 2589.06 2819.39 52.45 o 1 -3 1 34048.20 34615.12 144.72 o 1 3 2 1081.06 1071.74 58.12 o 1 3 3 7230.93 7327.43 98.76 o -1 -3 -4 6246.40 6033.19 101.50 o 1 -3 5 9527.11 9137.26 130.26 o -1 -3 -6 426.27 477.71 76.49 o -1 -3 -7 16085.01 15637.86 251.08 o -1 3 -8 4140.75 4074.25 163.21 o -1 3 -9 440.42 550.25 123.28 o 1 -4 -11 2508.85 2826.23 341.33 o 1 4 -10 1102.43 1057.16 314.79 o 1 4 -9 13175.76 13550.02 605.33 o 1 -4 -8 434.10 414.33 106.05 o 1 4 -7 6017.95 5793.80 350.47 o -1 4 6 5071.24 5315.46 404.91 o 1 4 -5 11440.47 11050.38 368.67 o 1 -4 -4 897.81 884.63 53.67 o 1 4 -3 20378.57 19894.25 142.43 o 1 -4 -2 2238.76 2417.91 56.88 o 1 -4 -1 15967.44 16089.75 106.10 o -1 -4 0 290.90 292.34 35.95 o 1 -4 1 700.95 759.79 37.15 o 1 -4 2 9463.60 9151.01 111.61 o 1 4 3 33310.37 32471.46 201.94 o 1 -4 4 310.49 287.81 49.13 o -1 -4 -8 1777.21 1759.29 136.56 o 1 -5 -11 533.35 725.27 265.99 o 1 5 -10 7151.27 7261.96 348.05 o 1 5 -9 227.96 172.84 321.47 o 1 5 -8 10035.42 9898.76 403.69 o -1 5 7 1067.94 761.05 199.95 o -1 5 6 4968.85 4969.10 308.57 o 1 5 -5 3226.41 3126.05 261.08 o 1 -5 -4 4761.43 4337.49 92.01 o -1 -5 3 314.63 371.94 48.28 o -1 5 2 25566.80 25757.57 156.39 o 1 5 -1 4752.15 4948.29 67.48 o 1 -5 0 2043.77 2097.27 51.27 o 1 -5 1 2422.85 2538.33 50.60 o 1 -5 2 12304.96 12051.17 105.75 o 1 -5 3 360.18 372.87 57.64 o -1 -5 -4 16984.71 16119.37 164.45 o 1 -5 11 548.57 524.00 362.29 o -1 -6 11 0.34 1586.68 365.19 o -1 6 10 2771.76 2937.20 327.68 o 1 6 -9 3378.77 3229.45 260.83 o 1 6 -8 3480.50 3236.47 371.61 o 1 6 -7 3616.98 3966.76 269.40 o 1 6 -6 17292.12 15733.08 519.68 o 1 6 -5 3882.60 3803.32 233.98 o -1 6 4 4127.18 3625.06 346.39 o -1 -6 3 6341.31 5958.96 91.59 o -1 -6 2 49.41 60.61 39.14 o 1 -6 -1 9812.61 9935.29 94.96 o 1 6 0 9057.07 9275.44 86.38 o 1 -6 1 14.96 36.56 32.04 o -1 6 -2 12985.98 12539.80 107.06 o 1 6 3 5644.70 5441.39 104.93 o -1 6 -6 18281.92 17417.59 741.07 o -1 6 -7 3221.24 3318.85 323.45 o -1 6 -8 3884.15 4148.46 371.29 o -1 6 -9 3551.78 4693.55 582.34 o 1 -6 10 2666.79 2531.22 424.84 o 1 -7 -10 19.45 54.54 250.06 o 1 7 -9 883.56 844.81 341.01 o -1 7 8 459.56 284.57 219.36 o 1 7 -7 21056.85 19375.04 633.74 o -1 7 6 254.65 215.62 196.73 o 1 7 -5 18024.75 17559.26 412.14 o -1 7 4 946.93 993.97 287.12 o -1 7 3 3342.58 3099.04 70.93 o 1 -7 -2 677.47 679.83 49.55 o 1 -7 -1 6188.23 6292.78 81.37 o 1 -7 0 941.72 954.37 44.75 o 1 7 1 32636.74 32725.73 168.51 o -1 7 -2 1990.07 2007.48 53.59 o -1 7 -3 6689.01 6243.61 114.20 o -1 7 -5 18260.84 17782.61 495.33 o -1 7 -6 285.31 413.12 231.29 o -1 7 -7 22757.70 22464.28 632.34 o -1 7 -8 454.88 387.40 288.12 o -1 7 -9 848.74 860.02 273.23 o -1 7 -10 21.47 50.53 323.66 o 1 8 -10 1871.90 2299.76 260.18 o -1 -8 9 3616.67 3841.16 306.50 o 1 8 -8 2834.34 2818.11 223.59 o 1 -8 -7 4314.66 4252.29 239.76 o 1 8 -6 9179.60 9031.85 351.44 o -1 8 5 1412.00 1256.21 176.37 o -1 8 4 6060.75 5227.48 430.17 o -1 8 3 12372.41 12166.98 140.99 o -1 -8 2 249.55 270.88 47.32 o 1 8 -1 4301.51 4364.74 78.06 o 1 8 0 4828.97 4749.15 81.01 o 1 8 1 2049.88 2016.08 54.49 o 1 -8 2 10353.43 10066.90 110.45 o 1 -8 3 10056.18 9742.31 127.10 o -1 8 -4 5396.23 5094.98 338.70 o -1 8 -5 1582.48 1402.59 241.29 o -1 8 -6 9506.17 9864.28 632.77 o -1 8 -7 3900.19 4201.79 365.33 o -1 8 -8 3182.77 3377.76 375.21 o -1 8 -9 3792.37 4276.82 375.93 o 1 8 10 1708.88 1967.32 304.36 o 1 -9 -10 6086.40 6553.85 335.70 o 1 -9 -9 537.12 509.30 221.61 o 1 9 -8 11184.04 11655.58 349.90 o -1 9 7 129.83 306.86 181.96 o -1 9 6 3154.12 3126.84 191.67 o -1 9 5 628.57 682.87 201.45 o 1 9 -4 17710.28 17114.69 528.30 o 1 -9 -3 872.11 757.68 66.70 o -1 -9 2 19124.93 18884.02 180.38 o 1 9 -1 21.52 28.86 47.14 o -1 -9 0 2285.60 2333.13 67.12 o -1 -9 -1 420.61 397.26 46.77 o 1 9 2 9465.15 9136.51 128.44 o 1 9 3 376.22 345.87 58.99 o -1 9 -4 18826.31 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1 11 -3 3221.55 2987.06 437.66 o 1 -11 -2 408.05 338.53 73.74 o -1 -11 1 6259.84 6194.94 134.20 o -1 11 0 3291.66 3201.75 108.85 o -1 -11 -1 14533.82 14040.36 212.86 o -1 -11 -2 164.04 157.98 77.15 o -1 11 -4 2459.14 2374.45 255.11 o -1 11 -5 17577.89 17286.18 427.90 o -1 11 -6 1568.42 1499.33 197.20 o -1 -11 -7 8281.03 8288.06 278.23 o -1 11 -8 923.47 787.71 217.65 o 1 -11 9 1554.05 1519.31 253.47 o 1 12 -9 301.36 713.37 264.74 o 1 12 -8 3558.67 3363.49 254.85 o -1 12 7 972.16 981.75 184.79 o 1 -12 -6 10500.43 10509.77 249.33 o 1 12 -5 450.24 407.20 150.97 o 1 12 -4 7236.60 7245.27 274.05 o 1 12 -3 2745.63 2695.63 321.47 o 1 12 -2 5855.52 5509.74 524.90 o 1 -12 -1 877.83 857.97 93.23 o -1 12 0 13202.09 12786.47 230.90 o -1 -12 -1 1293.74 1320.31 109.03 o -1 12 -3 2754.39 2628.35 300.70 o 1 12 4 6449.49 6612.90 271.02 o -1 12 -5 472.88 392.56 216.87 o -1 12 -6 10504.54 10405.11 290.01 o -1 12 -7 933.83 969.94 180.34 o -1 12 -8 3982.27 4634.48 290.76 o 1 13 -8 6683.24 6717.23 271.16 o 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