# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' D-8 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.53 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8175 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.5137 _cell_length_b 4.8991 _cell_length_c 20.2491 _cell_angle_alpha 90.000 _cell_angle_beta 94.165 _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 1 0 0 256.78 190.21 96.55 o 2 0 0 6748.22 8050.14 603.24 o 3 0 0 1368.29 1842.82 349.62 o 4 0 0 12579.94 12337.55 1036.22 o 5 0 0 167.12 148.80 138.49 o 6 0 0 6368.87 6650.93 496.35 o 7 0 0 4832.13 4480.91 401.89 o 8 0 0 148.01 113.74 136.81 o 9 0 0 1091.69 1187.23 247.37 o 10 0 0 205.22 148.13 112.02 o 11 0 0 161.44 201.84 222.92 o 1 1 0 1144.88 1144.10 182.72 o 2 1 0 13563.80 13854.00 685.47 o 3 1 0 815.21 767.30 163.40 o 4 1 0 2593.76 1831.84 571.68 o 5 1 0 3618.91 3481.29 569.37 o 6 1 0 1391.43 1109.49 328.97 o 7 1 0 366.24 411.18 116.49 o 8 1 0 900.34 1045.34 189.09 o 9 1 0 345.60 324.63 85.27 o 10 1 0 0.51 -30.84 83.83 o 11 1 0 184.16 111.94 50.36 o 0 2 0 64.87 351.76 241.95 o 1 2 0 263.51 181.96 133.10 o 2 2 0 1211.34 1361.95 295.45 o 3 2 0 1605.18 1814.82 490.34 o 4 2 0 192.51 263.18 112.48 o 5 2 0 426.94 340.03 71.40 o 6 2 0 134.16 138.51 79.70 o 7 2 0 13.66 63.55 46.66 o 8 2 0 79.61 62.68 39.90 o 9 2 0 26.60 67.55 55.70 o 10 2 0 14.77 -13.27 30.93 o 1 3 0 25.57 137.45 107.37 o 2 3 0 405.99 404.81 76.01 o 3 3 0 787.25 680.63 173.23 o 4 3 0 58.99 64.02 63.38 o 5 3 0 435.55 393.94 96.97 o 6 3 0 6.59 61.31 55.86 o 7 3 0 28.68 50.25 51.06 o 8 3 0 97.84 124.98 43.55 o 9 3 0 58.35 86.27 42.11 o 10 3 0 20.62 159.22 81.63 o 0 4 0 2349.61 2571.67 287.13 o 1 4 0 164.37 114.20 64.42 o 2 4 0 309.03 284.45 67.62 o 3 4 0 144.83 190.07 64.19 o 4 4 0 384.76 437.73 178.71 o 5 4 0 6.28 171.44 113.33 o 6 4 0 323.10 369.48 117.90 o 7 4 0 518.55 680.58 105.89 o 8 4 0 11.83 -5.95 86.63 o 1 5 0 8.10 13.08 31.18 o 2 5 0 761.43 713.36 156.13 o 3 5 0 17.77 1.20 39.87 o 4 5 0 110.47 28.77 71.04 o 5 5 0 22.31 -13.82 33.61 o 6 5 0 33.79 116.71 54.45 o -11 1 1 192.56 54.20 64.02 o -10 1 1 0.51 -22.46 68.19 o -9 1 1 496.09 733.18 154.65 o -8 1 1 86.15 40.02 55.45 o -7 1 1 345.89 163.71 63.03 o -6 1 1 74.79 -52.35 81.91 o -5 1 1 5473.70 4270.32 643.54 o -4 1 1 764.18 752.08 206.25 o -3 1 1 112.65 142.60 48.13 o -2 1 1 7740.97 7670.69 520.31 o -1 1 1 291.77 228.36 87.16 o 0 1 1 137.36 166.59 89.91 o 1 1 1 2233.54 2013.16 174.61 o 2 1 1 31673.47 31029.63 898.27 o 3 1 1 0.52 38.79 53.58 o 4 1 1 5339.37 5149.76 811.59 o 5 1 1 456.34 412.27 162.19 o 6 1 1 643.86 217.05 194.98 o 7 1 1 195.20 319.53 93.81 o 8 1 1 1604.19 1929.12 245.38 o 9 1 1 131.63 185.16 75.29 o 10 1 1 0.20 50.30 56.63 o 11 1 1 31.69 29.65 26.93 o -10 2 1 211.97 374.64 161.31 o -9 2 1 427.31 548.33 129.03 o -8 2 1 43.46 39.43 96.90 o -7 2 1 2535.84 2585.21 267.58 o -6 2 1 1.30 -60.50 52.27 o -5 2 1 353.44 314.20 82.76 o -4 2 1 5.84 120.26 64.11 o -3 2 1 19667.04 20165.90 1268.33 o -2 2 1 120.57 57.39 87.16 o -1 2 1 8651.42 8332.67 827.03 o 0 2 1 6011.00 6751.14 761.56 o 1 2 1 3347.59 3394.67 568.87 o 2 2 1 15.67 37.25 122.30 o 3 2 1 7781.89 8070.50 737.30 o 4 2 1 6765.22 6536.11 860.48 o 5 2 1 85.23 -23.28 69.39 o 6 2 1 3551.75 3856.30 270.62 o 7 2 1 0.03 110.88 41.41 o 8 2 1 136.89 188.73 63.72 o 9 2 1 2.02 -11.86 44.13 o 10 2 1 697.68 573.01 117.22 o -10 3 1 4.47 -25.37 37.07 o -9 3 1 328.96 460.60 105.50 o -8 3 1 22.78 56.38 39.05 o -7 3 1 123.10 186.70 66.72 o -6 3 1 81.08 13.33 68.19 o -5 3 1 4648.14 5010.20 380.82 o -4 3 1 17.19 90.68 53.78 o -3 3 1 174.88 81.98 62.36 o -2 3 1 1249.61 1176.48 147.66 o -1 3 1 3606.32 3658.45 675.99 o 0 3 1 136.49 468.42 328.84 o 1 3 1 2825.02 3187.22 533.12 o 2 3 1 2900.68 2995.12 276.12 o 3 3 1 549.37 523.17 101.07 o 4 3 1 473.75 404.42 104.07 o 5 3 1 233.54 188.18 66.73 o 6 3 1 135.81 167.71 68.06 o 7 3 1 25.85 -55.55 68.32 o 8 3 1 789.38 999.78 206.38 o 9 3 1 0.53 -41.80 22.67 o 10 3 1 1.96 9.20 42.70 o -8 4 1 75.32 164.67 126.22 o -7 4 1 131.66 54.09 97.04 o -6 4 1 11.87 -13.77 62.73 o -5 4 1 41.00 178.41 130.04 o -4 4 1 78.14 256.67 143.89 o -3 4 1 82.17 87.35 64.14 o -2 4 1 87.53 171.34 47.91 o -1 4 1 56.94 197.22 66.10 o 0 4 1 954.26 1077.06 133.43 o 1 4 1 580.82 678.77 120.39 o 2 4 1 556.72 612.48 111.55 o 3 4 1 161.86 220.77 60.49 o 4 4 1 100.48 192.42 113.84 o 5 4 1 232.23 380.31 115.96 o 6 4 1 196.99 214.07 66.15 o 7 4 1 11.79 35.48 39.67 o 8 4 1 26.51 55.59 19.59 o -6 5 1 71.50 72.55 56.50 o -5 5 1 16.59 -2.46 76.13 o -4 5 1 50.08 21.09 53.54 o -3 5 1 71.63 85.26 63.06 o -2 5 1 9.71 40.04 56.93 o -1 5 1 0.50 18.34 43.71 o 0 5 1 130.11 47.20 59.13 o 1 5 1 55.83 5.10 33.86 o 2 5 1 45.80 -15.71 65.74 o 3 5 1 46.35 94.91 67.45 o 4 5 1 8.64 29.96 41.66 o 5 5 1 0.41 4.56 21.21 o 6 5 1 0.10 59.02 64.46 o -11 0 2 11.53 82.72 79.71 o -10 0 2 542.36 776.50 199.22 o -9 0 2 171.48 186.69 112.44 o -8 0 2 103.85 150.82 101.10 o -7 0 2 1936.49 1854.32 228.73 o -6 0 2 6096.45 6615.23 858.60 o -5 0 2 157.92 -28.71 198.50 o -4 0 2 9786.57 10750.80 957.09 o -3 0 2 12776.90 14328.28 943.86 o -2 0 2 341.75 366.93 121.11 o -1 0 2 209.74 184.72 48.14 o 0 0 2 441.08 419.41 53.44 o 1 0 2 1865.06 1943.09 321.05 o 2 0 2 521.12 533.25 203.60 o 3 0 2 35160.07 32439.26 1462.18 o 4 0 2 166.41 41.22 118.59 o 5 0 2 11.43 138.45 133.68 o 6 0 2 2331.69 2139.06 347.53 o 7 0 2 2740.40 2773.30 307.70 o 8 0 2 73.93 59.08 64.05 o 9 0 2 580.75 338.64 128.17 o 10 0 2 992.64 1013.72 247.85 o 11 0 2 10.16 400.26 194.96 o -11 1 2 6.24 -11.59 33.26 o -10 1 2 8.22 -55.30 106.43 o -9 1 2 173.45 95.21 139.66 o -8 1 2 2451.85 2697.30 270.67 o -7 1 2 193.87 83.30 93.34 o -6 1 2 665.40 507.90 170.78 o -5 1 2 5992.39 5328.83 571.41 o -4 1 2 2456.29 2191.59 338.94 o -3 1 2 733.20 685.66 145.93 o -2 1 2 6530.55 7361.97 471.29 o -1 1 2 26469.26 29646.51 904.08 o 0 1 2 3219.25 3118.95 286.69 o 1 1 2 29887.27 29357.25 852.82 o 2 1 2 1628.23 1673.50 164.24 o 3 1 2 2973.28 2351.70 333.31 o 4 1 2 46.53 59.61 113.51 o 5 1 2 7961.36 6468.91 844.54 o 6 1 2 242.44 112.88 63.91 o 7 1 2 325.44 280.39 144.01 o 8 1 2 993.20 1105.35 200.84 o 9 1 2 300.25 301.05 101.99 o 10 1 2 6.57 41.37 57.72 o 11 1 2 87.30 59.84 54.87 o -10 2 2 47.06 70.61 100.30 o -9 2 2 0.71 64.69 56.24 o -8 2 2 11.51 7.43 67.30 o -7 2 2 56.46 19.60 57.58 o -6 2 2 156.16 141.99 67.56 o -5 2 2 254.57 324.99 96.16 o -4 2 2 99.72 57.90 49.96 o -3 2 2 2463.86 2264.05 370.10 o -2 2 2 1467.45 1249.97 307.79 o -1 2 2 1961.22 1812.72 393.36 o 0 2 2 549.63 641.88 213.70 o 1 2 2 6.09 58.65 90.71 o 2 2 2 2.52 127.59 134.26 o 3 2 2 2867.70 2950.25 437.61 o 4 2 2 604.25 510.33 250.02 o 5 2 2 257.30 195.01 83.68 o 6 2 2 29.59 63.55 53.37 o 7 2 2 470.90 406.79 101.70 o 8 2 2 34.74 6.84 72.41 o 9 2 2 0.01 17.59 51.29 o 10 2 2 0.18 -45.29 23.88 o -10 3 2 2.31 -35.36 141.98 o -9 3 2 45.43 -6.15 50.62 o -8 3 2 183.37 287.00 83.54 o -7 3 2 167.82 207.59 81.69 o -6 3 2 494.61 599.10 103.71 o -5 3 2 423.81 519.29 131.78 o -4 3 2 66.45 174.57 110.76 o -3 3 2 131.10 88.17 58.12 o -2 3 2 376.42 295.88 67.95 o -1 3 2 2933.66 3388.40 648.61 o 0 3 2 729.59 1114.85 297.90 o 1 3 2 2454.13 2537.12 304.49 o 2 3 2 0.60 -23.49 50.57 o 3 3 2 2.77 -41.31 51.29 o 4 3 2 286.13 208.01 81.17 o 5 3 2 1019.84 1222.35 157.17 o 6 3 2 437.55 422.65 102.70 o 7 3 2 73.82 157.95 61.86 o 8 3 2 119.17 203.34 79.81 o 9 3 2 0.17 14.95 45.78 o -8 4 2 2.49 29.04 64.15 o -7 4 2 105.66 151.29 105.86 o -6 4 2 210.16 291.90 105.30 o -5 4 2 31.10 37.52 49.78 o -4 4 2 376.54 491.67 174.17 o -3 4 2 939.05 937.06 152.91 o -2 4 2 14.67 69.44 52.19 o -1 4 2 702.31 675.36 90.86 o 0 4 2 120.02 53.19 32.00 o 1 4 2 745.26 899.58 148.67 o 2 4 2 52.70 54.54 105.05 o 3 4 2 1675.16 2017.88 224.04 o 4 4 2 137.03 81.74 57.79 o 5 4 2 10.55 -1.01 51.17 o 6 4 2 4.76 131.40 46.74 o 7 4 2 261.96 280.27 74.62 o 8 4 2 1.20 -34.23 28.94 o -6 5 2 38.56 83.44 65.40 o -5 5 2 154.11 5.51 64.85 o -4 5 2 97.63 80.88 50.78 o -3 5 2 29.10 87.45 67.76 o -2 5 2 62.34 131.36 53.99 o -1 5 2 211.49 160.31 56.14 o 0 5 2 1.15 34.60 64.99 o 1 5 2 155.11 266.15 82.61 o 2 5 2 40.75 51.95 44.84 o 3 5 2 55.78 39.56 74.82 o 4 5 2 20.89 62.54 56.69 o 5 5 2 230.69 98.89 50.97 o 6 5 2 4.47 65.38 42.96 o -11 1 3 212.85 144.76 50.54 o -10 1 3 28.74 -16.61 87.98 o -9 1 3 155.24 113.00 59.94 o -8 1 3 565.67 531.42 120.41 o -7 1 3 87.19 147.42 60.23 o -6 1 3 642.10 481.59 94.20 o -5 1 3 392.31 413.89 188.60 o -4 1 3 3971.00 3823.22 442.38 o -3 1 3 13.52 5.31 49.64 o -2 1 3 21528.50 22016.38 527.32 o -1 1 3 7.55 44.13 28.49 o 0 1 3 3.81 39.93 55.22 o 1 1 3 6.72 -46.77 51.05 o 2 1 3 7783.46 6766.68 468.19 o 3 1 3 1520.16 1713.41 368.43 o 4 1 3 1356.64 655.40 368.02 o 5 1 3 3416.86 3318.81 620.88 o 6 1 3 202.40 143.20 74.49 o 7 1 3 87.05 22.34 61.13 o 8 1 3 43.49 209.80 84.24 o 9 1 3 144.20 148.30 72.73 o 10 1 3 14.59 27.26 43.62 o 11 1 3 167.69 21.87 96.28 o -10 2 3 442.37 488.21 156.22 o -9 2 3 170.81 162.20 71.98 o -8 2 3 143.99 71.31 75.94 o -7 2 3 250.02 265.41 207.99 o -6 2 3 3968.32 3924.72 268.78 o -5 2 3 137.55 80.95 91.07 o -4 2 3 5809.49 5562.08 496.74 o -3 2 3 1220.08 1069.88 286.01 o -2 2 3 2265.34 2289.24 410.20 o -1 2 3 529.89 357.86 151.47 o 0 2 3 15208.43 16216.97 963.89 o 1 2 3 2040.54 1917.90 277.18 o 2 2 3 1460.96 1246.26 323.87 o 3 2 3 9558.78 9227.70 807.86 o 4 2 3 1030.67 822.06 315.57 o 5 2 3 2.32 147.84 82.83 o 6 2 3 1037.15 1051.47 149.42 o 7 2 3 2748.87 2624.82 296.47 o 8 2 3 14.37 49.21 33.89 o 9 2 3 502.20 493.43 104.40 o 10 2 3 20.79 48.79 28.65 o -10 3 3 0.95 98.97 113.16 o -9 3 3 26.48 -67.19 50.75 o -8 3 3 612.68 857.47 185.21 o -7 3 3 58.71 222.17 100.36 o -6 3 3 630.69 675.32 102.24 o -5 3 3 57.86 83.47 117.94 o -4 3 3 2036.97 2271.95 259.66 o -3 3 3 270.08 195.71 75.54 o -2 3 3 5149.92 5417.05 315.25 o -1 3 3 306.71 273.63 106.89 o 0 3 3 517.02 297.04 145.91 o 1 3 3 2625.03 2437.91 274.74 o 2 3 3 3849.19 3862.86 302.99 o 3 3 3 55.88 68.34 43.03 o 4 3 3 520.48 451.24 121.78 o 5 3 3 3389.40 3889.90 288.21 o 6 3 3 229.90 217.24 86.19 o 7 3 3 8.84 -0.76 33.17 o 8 3 3 46.45 90.96 38.78 o 9 3 3 337.25 319.67 84.88 o -8 4 3 19.15 110.82 77.64 o -7 4 3 12.04 32.83 124.07 o -6 4 3 119.93 114.74 75.04 o -5 4 3 233.63 173.44 75.43 o -4 4 3 219.79 330.42 144.54 o -3 4 3 32.55 59.39 59.42 o -2 4 3 19.19 -21.24 51.96 o -1 4 3 120.50 151.19 35.23 o 0 4 3 361.82 266.06 64.15 o 1 4 3 121.84 94.43 68.83 o 2 4 3 33.24 93.86 57.25 o 3 4 3 51.21 -20.29 36.38 o 4 4 3 264.17 276.67 88.69 o 5 4 3 31.56 84.66 37.33 o 6 4 3 30.62 51.43 70.18 o 7 4 3 4.13 -1.61 27.15 o 8 4 3 91.41 76.10 40.67 o -6 5 3 14.30 -24.52 43.79 o -5 5 3 1.52 96.63 59.40 o -4 5 3 46.09 135.71 51.22 o -3 5 3 132.99 114.11 53.42 o -2 5 3 12.72 19.94 42.11 o -1 5 3 34.41 76.20 50.41 o 0 5 3 19.01 24.69 29.10 o 1 5 3 14.43 21.02 59.47 o 2 5 3 0.54 -22.79 72.85 o 3 5 3 103.66 38.02 57.46 o 4 5 3 74.51 40.23 49.49 o 5 5 3 22.05 59.03 36.64 o -11 0 4 273.84 283.12 166.93 o -10 0 4 67.92 198.33 199.09 o -9 0 4 2283.39 2703.43 565.95 o -8 0 4 7.05 164.42 252.63 o -7 0 4 4817.78 5427.64 386.32 o -6 0 4 2457.26 2386.23 331.57 o -5 0 4 682.22 595.38 237.93 o -4 0 4 5585.32 6209.18 669.45 o -3 0 4 23807.85 27068.38 1209.72 o -2 0 4 3418.67 3990.43 356.34 o -1 0 4 6796.69 7102.44 271.46 o 0 0 4 57852.89 60963.46 1577.46 o 1 0 4 1304.99 1288.27 290.27 o 2 0 4 1963.87 1378.27 218.08 o 3 0 4 100.31 100.74 83.06 o 4 0 4 16242.41 9579.46 2520.20 o 5 0 4 290.19 322.12 234.00 o 6 0 4 9990.40 9661.37 533.37 o 7 0 4 361.83 339.67 104.18 o 8 0 4 174.11 131.71 45.42 o 9 0 4 94.88 213.17 82.39 o 10 0 4 577.52 825.73 365.50 o 11 0 4 18.27 -75.39 95.77 o -11 1 4 246.94 209.85 64.47 o -10 1 4 0.10 35.56 82.08 o -9 1 4 326.88 481.87 181.89 o -8 1 4 5.94 -66.28 60.67 o -7 1 4 295.82 287.55 61.46 o -6 1 4 1031.62 1288.00 201.49 o -5 1 4 6780.85 7428.58 759.02 o -4 1 4 832.74 595.59 198.49 o -3 1 4 100.50 32.85 33.10 o -2 1 4 11155.90 11210.00 391.69 o -1 1 4 5880.70 5878.59 296.47 o 0 1 4 3.96 79.78 108.14 o 1 1 4 1632.40 1298.03 208.77 o 2 1 4 14388.64 12546.49 918.08 o 3 1 4 1465.80 1488.14 379.56 o 4 1 4 4867.10 4310.87 701.90 o 5 1 4 246.69 364.64 244.79 o 6 1 4 2129.88 2136.05 192.25 o 7 1 4 35.46 13.85 70.10 o 8 1 4 1259.19 1162.75 207.77 o 9 1 4 189.05 232.95 65.11 o 10 1 4 3.78 87.61 71.64 o 11 1 4 85.08 254.00 207.10 o -10 2 4 7.77 -65.49 63.21 o -9 2 4 21.75 -70.90 80.78 o -8 2 4 310.57 429.38 170.82 o -7 2 4 21.12 26.04 50.81 o -6 2 4 50.48 0.75 73.52 o -5 2 4 6.58 -17.45 93.36 o -4 2 4 193.08 173.14 221.07 o -3 2 4 51.06 45.53 43.33 o -2 2 4 6.35 110.92 80.38 o -1 2 4 141.92 60.38 63.46 o 0 2 4 1016.79 1025.18 260.13 o 1 2 4 973.95 962.91 219.59 o 2 2 4 0.44 -80.62 100.69 o 3 2 4 106.76 218.61 94.35 o 4 2 4 7.53 212.99 199.83 o 5 2 4 70.25 76.77 39.53 o 6 2 4 21.56 90.10 47.78 o 7 2 4 0.91 -25.42 87.75 o 8 2 4 10.68 24.94 38.44 o 9 2 4 31.87 -6.57 34.71 o 10 2 4 31.39 -46.71 39.85 o -10 3 4 5.25 36.16 44.83 o -9 3 4 17.53 65.11 73.15 o -8 3 4 12.69 4.08 56.91 o -7 3 4 52.04 -5.38 109.14 o -6 3 4 24.23 61.60 81.34 o -5 3 4 190.21 210.80 61.59 o -4 3 4 382.61 184.44 85.66 o -3 3 4 625.03 552.39 125.34 o -2 3 4 156.37 163.08 60.78 o -1 3 4 14.47 -16.35 33.56 o 0 3 4 258.46 264.36 101.56 o 1 3 4 117.16 75.47 111.18 o 2 3 4 1169.34 1106.61 123.90 o 3 3 4 399.35 478.30 94.62 o 4 3 4 110.59 121.17 66.09 o 5 3 4 142.07 72.31 51.72 o 6 3 4 5.01 -33.89 42.88 o 7 3 4 76.94 125.94 74.26 o 8 3 4 86.57 87.21 50.64 o 9 3 4 103.03 119.73 38.29 o -8 4 4 5.03 110.90 157.80 o -7 4 4 309.43 390.51 163.73 o -6 4 4 99.88 44.35 63.24 o -5 4 4 16.20 48.72 61.32 o -4 4 4 218.00 237.79 49.38 o -3 4 4 589.06 576.54 115.92 o -2 4 4 759.53 942.66 151.80 o -1 4 4 296.82 265.85 61.44 o 0 4 4 1575.81 1592.13 160.04 o 1 4 4 1.76 21.85 43.13 o 2 4 4 57.40 102.75 93.16 o 3 4 4 13.66 -8.60 29.86 o 4 4 4 550.18 679.97 139.96 o 5 4 4 35.78 39.60 72.40 o 6 4 4 478.08 468.34 130.72 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