# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_060213e _shelx_title ' 060213e in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 626.00 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8406 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 25.6443 _cell_length_b 9.7014 _cell_length_c 14.0512 _cell_angle_alpha 90.000 _cell_angle_beta 120.594 _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 116287.86 128161.29 4980.77 o 4 0 0 57.89 114.54 40.40 o 6 0 0 4222.58 4521.45 215.90 o 10 0 0 112535.55 108264.07 4238.57 o 12 0 0 50712.13 48910.57 1971.00 o 14 0 0 6133.91 5783.18 214.42 o 16 0 0 687.43 671.81 75.55 o 18 0 0 3268.42 3402.06 252.46 o 20 0 0 11731.37 12026.06 416.54 o 22 0 0 4598.97 5366.52 251.98 o 24 0 0 1101.49 1109.02 136.16 o 26 0 0 41.78 -44.74 75.96 o 1 1 0 7237.15 6834.85 199.80 o 3 1 0 8093.47 7703.39 222.57 o 5 1 0 120.82 151.82 16.85 o 7 1 0 4341.74 4452.44 446.48 o 9 1 0 4080.79 3971.86 184.01 o 11 1 0 209.14 191.41 32.82 o 13 1 0 826.35 821.63 53.76 o 15 1 0 242.98 111.30 41.12 o 17 1 0 27.22 -11.41 30.76 o 19 1 0 21.36 -10.84 43.10 o 21 1 0 2447.64 2439.47 109.84 o 23 1 0 720.74 761.89 82.91 o 25 1 0 38.53 -9.66 64.62 o 0 2 0 208261.94 122549.60 4738.73 o 2 2 0 20002.11 19089.81 1158.85 o 4 2 0 12256.45 12456.34 385.58 o 6 2 0 653.53 680.80 28.52 o 8 2 0 41562.34 42292.23 1386.43 o 10 2 0 70494.95 67284.53 1292.42 o 12 2 0 15471.33 14682.96 670.50 o 14 2 0 3342.18 3590.13 118.84 o 16 2 0 6.91 -18.25 29.00 o 18 2 0 1641.66 1578.88 74.14 o 20 2 0 12470.17 13714.23 622.03 o 22 2 0 6803.99 7393.18 254.58 o 24 2 0 1328.16 1370.84 124.08 o 1 3 0 63544.46 52273.30 1519.79 o 3 3 0 35526.78 32501.06 2112.57 o 5 3 0 1019.30 1037.35 40.16 o 7 3 0 24750.29 24789.62 624.30 o 9 3 0 17869.37 17847.48 439.47 o 11 3 0 22064.27 21625.21 580.94 o 13 3 0 11004.83 11069.70 286.55 o 15 3 0 961.71 1025.57 78.78 o 17 3 0 1356.76 1383.80 97.19 o 19 3 0 2711.30 2670.86 114.82 o 21 3 0 2672.09 2852.41 124.00 o 23 3 0 915.77 934.24 101.11 o 25 3 0 5.66 -3.19 69.48 o 0 4 0 25752.83 22470.93 959.50 o 2 4 0 15980.53 15465.43 320.77 o 4 4 0 4888.15 5033.73 206.47 o 6 4 0 4360.91 4909.71 124.04 o 8 4 0 28781.92 30556.67 1093.50 o 10 4 0 33210.12 32146.12 1445.53 o 12 4 0 5046.51 5037.99 165.30 o 14 4 0 503.49 463.75 57.35 o 16 4 0 205.79 192.45 48.99 o 18 4 0 5853.94 5828.48 178.25 o 20 4 0 8196.83 8729.23 243.61 o 22 4 0 1288.95 1345.67 100.84 o 24 4 0 22.05 -60.77 60.77 o 1 5 0 41835.15 42348.81 842.36 o 3 5 0 26370.71 26655.15 542.45 o 5 5 0 5004.34 5093.62 251.02 o 7 5 0 9920.49 9659.41 372.47 o 9 5 0 9054.60 9143.34 426.87 o 11 5 0 22507.65 22126.54 645.40 o 13 5 0 11237.05 11524.93 277.91 o 15 5 0 726.69 738.53 62.29 o 17 5 0 616.94 677.65 100.51 o 19 5 0 1829.97 1739.25 116.17 o 21 5 0 1716.03 1854.93 123.44 o 23 5 0 3000.29 2812.22 155.79 o 0 6 0 11455.38 10112.30 497.67 o 2 6 0 3099.12 2884.09 123.72 o 4 6 0 673.10 788.32 68.87 o 6 6 0 1123.82 1175.40 70.68 o 8 6 0 177.25 168.08 42.52 o 10 6 0 6791.35 6735.44 215.28 o 12 6 0 1979.61 2048.92 107.50 o 14 6 0 49.94 90.05 49.50 o 16 6 0 1119.27 1061.69 99.16 o 18 6 0 851.24 816.41 77.67 o 20 6 0 1009.76 980.50 88.85 o 22 6 0 237.37 178.84 63.43 o 1 7 0 24507.22 24400.81 2462.20 o 3 7 0 16484.60 15369.71 1199.06 o 5 7 0 3077.51 2826.48 161.08 o 7 7 0 21103.63 20948.18 1091.07 o 9 7 0 6771.95 6982.57 464.24 o 11 7 0 9910.67 10344.53 389.53 o 13 7 0 8942.50 9307.88 291.83 o 15 7 0 36.08 12.77 68.74 o 17 7 0 4209.48 4186.24 152.95 o 19 7 0 2428.75 2619.95 123.83 o 0 8 0 635.26 685.49 136.49 o 2 8 0 445.65 479.35 86.89 o 4 8 0 1736.90 1690.40 146.30 o 6 8 0 36.80 -22.66 61.04 o 8 8 0 735.61 847.44 115.59 o 10 8 0 729.26 1016.99 133.97 o 12 8 0 751.73 627.73 128.32 o 14 8 0 287.96 408.51 96.67 o 16 8 0 418.00 500.04 110.43 o 18 8 0 291.02 398.09 113.50 o 1 9 0 8924.85 8921.05 355.33 o 3 9 0 9963.99 9230.63 572.27 o 5 9 0 0.54 -59.75 59.75 o 7 9 0 9315.84 9834.02 391.54 o 9 9 0 5370.10 5584.02 287.43 o 11 9 0 5285.26 5644.80 281.68 o 13 9 0 3625.15 4091.18 236.31 o 15 9 0 239.27 221.06 98.60 o 0 10 0 4445.63 4243.50 323.43 o 2 10 0 626.83 549.61 107.90 o 4 10 0 165.63 69.36 73.93 o 6 10 0 53.18 32.66 75.31 o 8 10 0 390.08 355.42 109.70 o 10 10 0 267.59 265.81 103.30 o 12 10 0 172.02 109.08 109.26 o 1 11 0 6685.58 6190.75 433.52 o 3 11 0 4468.02 3909.64 232.95 o 5 11 0 297.16 316.47 100.62 o 7 11 0 2635.62 2521.13 207.28 o -27 1 1 2280.45 2946.49 210.29 o -25 1 1 3582.38 3902.68 183.90 o -23 1 1 4060.65 4565.07 189.72 o -21 1 1 63.61 71.44 49.07 o -19 1 1 4804.86 5250.65 155.34 o -17 1 1 15782.69 15926.48 347.55 o -15 1 1 52471.36 54283.12 1755.42 o -13 1 1 8515.16 7882.16 193.62 o -11 1 1 11494.33 12001.16 458.96 o -9 1 1 4543.96 4582.89 141.87 o -7 1 1 38916.05 37129.38 716.46 o -5 1 1 147718.50 140901.06 9378.90 o -3 1 1 32849.64 32983.47 569.01 o -1 1 1 11388.67 11584.91 269.74 o 1 1 1 4718.19 4692.66 319.86 o 3 1 1 175098.45 178271.66 6891.69 o 5 1 1 88862.05 82933.70 3478.23 o 7 1 1 52862.22 50343.48 1152.92 o 9 1 1 30.27 16.03 20.73 o 11 1 1 28.23 175.34 101.77 o 13 1 1 21554.82 20640.70 635.35 o 15 1 1 42139.43 39459.50 1646.91 o 17 1 1 1710.83 2099.98 294.07 o 19 1 1 34.52 -36.11 36.11 o 21 1 1 1.81 -40.51 40.51 o 23 1 1 2081.08 2249.80 113.72 o 25 1 1 3584.51 4139.64 169.52 o -26 2 1 659.80 691.72 101.35 o -24 2 1 92.30 24.70 61.93 o -22 2 1 492.05 517.69 80.51 o -20 2 1 22.18 -46.97 46.97 o -18 2 1 3910.77 3871.08 135.21 o -16 2 1 1420.49 1412.69 71.02 o -14 2 1 560.09 677.25 89.94 o -12 2 1 6724.45 7055.31 173.09 o -10 2 1 2531.08 3189.57 122.43 o -8 2 1 6623.14 6854.51 185.27 o -6 2 1 9175.44 9013.11 193.79 o -4 2 1 679.71 737.84 21.87 o -2 2 1 4116.42 4356.86 259.91 o 0 2 1 5507.91 5532.01 340.06 o 2 2 1 8897.56 8415.84 238.09 o 4 2 1 21348.79 21592.59 831.92 o 6 2 1 8653.30 8406.61 445.14 o 8 2 1 2134.08 2109.33 81.71 o 10 2 1 5600.06 5920.66 423.37 o 12 2 1 3016.43 2926.93 98.32 o 14 2 1 396.80 385.14 57.38 o 16 2 1 4052.97 4432.32 139.84 o 18 2 1 4147.51 4351.35 164.26 o 20 2 1 0.25 -40.63 49.48 o 22 2 1 101.24 119.78 58.92 o 24 2 1 371.34 351.27 68.43 o -25 3 1 3493.05 3977.19 185.80 o -23 3 1 366.75 425.89 81.66 o -21 3 1 141.41 63.32 49.86 o -19 3 1 2688.71 2689.33 111.92 o -17 3 1 7883.22 7662.26 205.37 o -15 3 1 27177.74 27989.14 581.54 o -13 3 1 13613.53 13163.83 294.28 o -11 3 1 1430.19 1525.91 73.27 o -9 3 1 4021.14 3987.13 103.74 o -7 3 1 56491.23 54823.50 1679.98 o -5 3 1 71025.81 66320.18 1353.19 o -3 3 1 12081.12 11377.24 238.03 o -1 3 1 17702.46 16428.93 433.46 o 1 3 1 10066.26 10835.75 388.30 o 3 3 1 27892.43 26594.49 548.93 o 5 3 1 114254.73 98969.91 3072.18 o 7 3 1 68600.13 69011.59 2936.75 o 9 3 1 7.67 11.51 17.83 o 11 3 1 8265.89 9042.23 406.71 o 13 3 1 13672.23 13800.29 309.22 o 15 3 1 24469.30 25419.69 537.74 o 17 3 1 12543.37 13542.07 459.19 o 19 3 1 704.32 681.44 71.90 o 21 3 1 12.76 -44.04 44.04 o 23 3 1 1199.89 1348.63 217.91 o -24 4 1 375.12 415.22 71.74 o -22 4 1 873.67 964.35 89.46 o -20 4 1 637.88 592.98 69.68 o -18 4 1 3299.56 3239.26 121.55 o -16 4 1 11550.70 11475.78 276.54 o -14 4 1 4323.85 4189.38 125.81 o -12 4 1 4999.56 5041.87 191.44 o -10 4 1 2190.15 2265.17 73.37 o -8 4 1 26634.19 26441.00 485.72 o -6 4 1 26803.40 26705.45 914.27 o -4 4 1 24042.05 22828.06 536.84 o -2 4 1 7943.36 7392.68 196.58 o 0 4 1 285.90 309.48 29.40 o 2 4 1 12735.52 12773.51 319.64 o 4 4 1 20508.52 19729.07 1003.91 o 6 4 1 4583.96 4199.97 112.02 o 8 4 1 17352.20 16619.27 537.71 o 10 4 1 29.05 51.67 26.71 o 12 4 1 2025.27 1938.27 85.39 o 14 4 1 8782.57 8957.65 222.98 o 16 4 1 1641.74 1793.65 104.35 o 18 4 1 2189.61 2066.96 124.31 o 20 4 1 74.28 45.19 60.97 o 22 4 1 1008.79 1003.29 120.22 o -23 5 1 252.79 322.78 80.24 o -21 5 1 473.12 334.97 78.62 o -19 5 1 584.08 626.77 69.67 o -17 5 1 3173.72 3372.20 121.72 o -15 5 1 12665.14 12899.97 441.75 o -13 5 1 1740.86 1649.86 66.52 o -11 5 1 46.72 68.31 28.85 o -9 5 1 3421.25 3471.13 101.42 o -7 5 1 14294.68 13780.10 301.72 o -5 5 1 46639.55 43949.05 1587.47 o -3 5 1 13706.65 13216.12 333.92 o -1 5 1 3907.90 4272.34 131.59 o 1 5 1 457.21 476.05 42.58 o 3 5 1 14713.77 14933.47 376.24 o 5 5 1 33082.40 31030.39 1080.39 o 7 5 1 7911.53 7704.05 321.27 o 9 5 1 156.58 150.11 32.28 o 11 5 1 1.65 112.80 137.50 o 13 5 1 2431.13 2304.05 94.63 o 15 5 1 6121.51 6331.31 219.80 o 17 5 1 2918.30 2874.16 140.65 o 19 5 1 621.23 294.70 95.82 o 21 5 1 217.97 219.37 69.82 o -22 6 1 503.46 369.72 70.15 o -20 6 1 596.60 603.85 75.50 o -18 6 1 5985.60 5676.21 188.32 o -16 6 1 9919.52 10112.47 260.44 o -14 6 1 4828.94 4883.25 149.91 o -12 6 1 3047.08 2927.18 103.97 o -10 6 1 5679.38 5766.98 241.61 o -8 6 1 33709.34 35447.05 1416.12 o -6 6 1 24471.25 23991.31 733.22 o -4 6 1 23526.57 23859.71 478.43 o -2 6 1 19392.05 19936.48 488.70 o 0 6 1 2257.00 2049.02 85.26 o 2 6 1 30112.84 30962.80 739.68 o 4 6 1 32170.87 32525.71 777.51 o 6 6 1 22703.27 23343.01 848.79 o 8 6 1 27221.64 28042.05 690.88 o 10 6 1 55.29 58.65 42.60 o 12 6 1 10354.90 11226.28 681.64 o 14 6 1 12864.44 13377.75 385.95 o 16 6 1 4691.00 4754.47 192.45 o 18 6 1 3569.14 3375.24 164.26 o 20 6 1 1.13 -47.44 47.44 o -21 7 1 5.22 -28.44 54.94 o -19 7 1 10.82 -49.55 49.55 o -17 7 1 191.66 94.83 52.62 o -15 7 1 1233.41 1326.18 86.93 o -13 7 1 125.07 130.15 54.24 o -11 7 1 601.56 549.86 88.40 o -9 7 1 517.23 576.64 86.90 o -7 7 1 2378.63 2581.30 151.03 o -5 7 1 7567.30 7197.37 286.33 o -3 7 1 4364.17 4340.32 202.09 o -1 7 1 0.47 -17.17 54.76 o 1 7 1 8.41 -40.67 46.50 o 3 7 1 2985.63 2881.30 222.74 o 5 7 1 4662.83 4485.09 209.47 o 7 7 1 2.30 35.71 56.23 o 9 7 1 2.90 -3.92 41.84 o 11 7 1 519.31 492.34 70.67 o 13 7 1 547.74 636.91 83.94 o 15 7 1 611.71 713.67 90.11 o 17 7 1 45.41 24.85 62.89 o 19 7 1 0.02 -51.37 51.37 o -18 8 1 8676.03 9495.59 928.58 o -16 8 1 8538.33 8603.89 365.77 o -14 8 1 3359.77 3428.95 203.87 o -12 8 1 1327.95 1401.49 141.15 o -10 8 1 2248.37 2286.25 156.88 o -8 8 1 15732.45 17076.23 579.18 o -6 8 1 8175.63 8261.71 344.25 o -4 8 1 9749.79 10048.84 457.35 o -2 8 1 13087.01 11600.10 846.64 o 0 8 1 2057.73 1896.53 258.25 o 2 8 1 23317.62 23167.24 742.97 o 4 8 1 20127.16 20708.88 673.38 o 6 8 1 16194.23 16745.07 568.92 o 8 8 1 10304.84 11649.70 458.34 o 10 8 1 333.17 294.69 85.41 o 12 8 1 7520.26 7839.49 338.05 o 14 8 1 6672.80 7405.78 331.09 o 16 8 1 6444.93 6802.44 321.45 o -17 9 1 3.01 -13.26 84.71 o -15 9 1 17.43 7.40 139.20 o -13 9 1 18.87 -48.07 75.78 o -11 9 1 250.52 220.24 89.89 o -9 9 1 392.94 425.90 92.18 o -7 9 1 420.21 464.31 99.75 o -5 9 1 1364.00 1165.55 127.83 o -3 9 1 62.23 33.90 68.40 o -1 9 1 44.16 -54.20 54.20 o 1 9 1 307.64 27.71 67.35 o 3 9 1 567.78 586.90 98.50 o 5 9 1 551.90 636.37 105.44 o 7 9 1 1472.53 1364.21 145.17 o 9 9 1 1.97 9.08 78.53 o 11 9 1 74.12 1.80 78.83 o 13 9 1 9.03 -76.11 76.11 o 15 9 1 17.20 2.30 90.56 o -12 10 1 2786.21 3220.88 213.19 o -10 10 1 9.79 -11.64 83.16 o -8 10 1 8718.46 8492.06 367.39 o -6 10 1 8165.37 7990.50 345.23 o -4 10 1 6332.71 5959.88 284.28 o -2 10 1 2721.34 2500.96 210.18 o 0 10 1 342.70 223.09 87.04 o 2 10 1 3593.46 3398.19 203.63 o 4 10 1 7560.26 7828.54 341.38 o 6 10 1 7825.48 7712.63 342.41 o 8 10 1 4095.61 4128.09 238.60 o 10 10 1 186.51 234.17 103.16 o 12 10 1 2875.72 2991.71 226.25 o -7 11 1 1415.02 1507.80 167.08 o -5 11 1 1140.18 997.33 140.97 o -3 11 1 903.20 920.08 135.89 o -1 11 1 4.19 -8.53 74.46 o 1 11 1 923.17 845.85 131.57 o 3 11 1 2679.41 2349.22 178.75 o 5 11 1 1518.76 1627.96 169.96 o -26 0 2 1142.12 1513.66 219.86 o -24 0 2 208.74 203.12 107.48 o -22 0 2 122.48 41.15 83.98 o -20 0 2 19324.39 19169.94 881.34 o -18 0 2 6524.23 7078.77 386.77 o -16 0 2 10260.89 8944.38 444.23 o -14 0 2 12058.21 11448.41 527.48 o -12 0 2 55216.78 53362.48 2129.08 o -10 0 2 38421.48 38913.61 1559.64 o -8 0 2 23266.71 22349.96 910.44 o -4 0 2 41877.46 41973.91 1179.85 o 2 0 2 29002.78 32280.31 913.06 o 4 0 2 19976.72 18692.82 700.63 o 6 0 2 8737.34 9071.23 407.60 o 8 0 2 41788.98 42853.82 1726.81 o 10 0 2 105552.07 109210.23 4300.56 o 12 0 2 12166.34 12156.08 573.02 o 14 0 2 1728.56 1910.46 167.93 o 16 0 2 3129.52 3326.37 243.44 o 18 0 2 25743.50 25936.96 1162.99 o 20 0 2 9800.67 10356.59 384.51 o 22 0 2 4020.73 4143.00 306.90 o 24 0 2 59.04 -31.99 68.17 o -27 1 2 1.48 -80.25 80.25 o -25 1 2 106.20 61.81 90.67 o -23 1 2 3719.74 3668.44 205.70 o -21 1 2 632.52 589.86 68.85 o -19 1 2 23.10 -35.38 35.38 o -17 1 2 3.18 -33.33 33.33 o -15 1 2 709.89 594.05 130.09 o -13 1 2 3240.57 3362.56 158.62 o -11 1 2 3047.38 3283.06 236.92 o -9 1 2 755.52 926.00 46.72 o -7 1 2 8.54 14.69 12.28 o -5 1 2 8036.25 8546.15 239.48 o -3 1 2 16759.51 17091.16 309.21 o -1 1 2 1190.81 1338.97 41.21 o 1 1 2 4172.40 4597.21 142.13 o 3 1 2 1134.07 1069.95 36.60 o 5 1 2 2285.26 2223.70 83.69 o 7 1 2 18338.57 20378.50 423.75 o 9 1 2 1536.53 1523.76 70.89 o 11 1 2 286.36 307.71 30.81 o 13 1 2 93.05 70.08 42.74 o 15 1 2 229.44 166.04 58.46 o 17 1 2 603.90 420.66 92.87 o 19 1 2 116.30 40.45 51.26 o 21 1 2 355.86 278.14 62.90 o 23 1 2 88.81 57.53 55.24 o -26 2 2 731.94 648.15 121.46 o -24 2 2 2969.14 3273.82 199.41 o -22 2 2 7207.50 7674.91 251.84 o -20 2 2 11135.37 12210.45 340.65 o -18 2 2 4099.38 4140.62 134.06 o -16 2 2 3726.33 3546.94 114.71 o -14 2 2 3882.71 4070.04 182.40 o -12 2 2 68902.59 70260.70 1509.78 o -10 2 2 87317.79 88485.02 1685.47 o -8 2 2 15426.00 15138.72 292.17 o -6 2 2 29431.08 30579.17 613.13 o -4 2 2 83478.56 84066.20 1594.65 o -2 2 2 49732.86 50327.64 997.91 o 0 2 2 74350.41 69778.97 1358.06 o 2 2 2 12623.98 12957.11 379.22 o 4 2 2 7624.90 7838.75 409.38 o 6 2 2 1501.31 1383.62 61.45 o 8 2 2 24730.30 24705.82 895.62 o 10 2 2 63281.66 59976.79 1388.09 o 12 2 2 11054.68 10797.10 431.52 o 14 2 2 61.44 5.97 37.07 o 16 2 2 30.81 -22.70 34.05 o 18 2 2 5729.59 5880.45 206.31 o 20 2 2 7042.18 7350.77 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