# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_b _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 195.48 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8367 loop_ _symmetry_equiv_pos_as_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 7.8462 _cell_length_b 12.6448 _cell_length_c 14.0134 _cell_angle_alpha 90.000 _cell_angle_beta 97.755 _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 23695.41 23752.83 596.92 o 4 0 0 31338.18 29859.03 752.63 o 6 0 0 5803.35 5580.51 233.41 o 8 0 0 3891.53 4416.79 126.68 o 1 1 0 657.72 676.83 13.04 o 2 1 0 1861.70 2116.79 39.63 o 3 1 0 1610.69 1389.08 27.85 o 4 1 0 47.73 62.26 9.30 o 5 1 0 847.92 689.87 23.77 o 6 1 0 798.79 831.93 19.00 o 7 1 0 66.19 79.68 25.08 o 8 1 0 7.63 -19.65 19.65 o 0 2 0 21080.94 20334.58 509.69 o 1 2 0 877.42 952.26 18.73 o 2 2 0 21017.33 20768.83 369.28 o 3 2 0 13.23 7.10 3.96 o 4 2 0 19253.16 18878.01 337.98 o 5 2 0 29.31 20.26 7.54 o 6 2 0 6001.21 5986.55 92.50 o 7 2 0 501.35 544.53 32.45 o 8 2 0 2961.69 3173.52 98.69 o 9 2 0 6.17 9.68 29.03 o 1 3 0 75.99 88.15 5.05 o 2 3 0 49.32 46.27 2.86 o 3 3 0 1887.44 2013.96 66.47 o 4 3 0 572.43 598.60 15.73 o 5 3 0 181.79 176.54 16.37 o 6 3 0 11.35 74.73 47.78 o 7 3 0 1316.05 1466.71 55.67 o 8 3 0 25.31 -23.52 23.52 o 9 3 0 476.70 390.16 39.89 o 0 4 0 4532.88 4696.75 278.66 o 1 4 0 451.25 470.10 10.21 o 2 4 0 17131.86 16672.92 298.55 o 3 4 0 2489.12 2503.28 79.04 o 4 4 0 5682.00 5322.65 98.54 o 5 4 0 0.71 14.74 10.57 o 6 4 0 7027.44 7141.17 136.22 o 7 4 0 71.64 200.07 28.73 o 8 4 0 3505.32 3929.13 120.43 o 1 5 0 1441.33 1517.04 35.27 o 2 5 0 947.70 1158.47 38.48 o 3 5 0 557.90 570.58 23.82 o 4 5 0 601.29 682.67 28.88 o 5 5 0 115.19 93.78 18.61 o 6 5 0 18.37 -28.73 28.73 o 7 5 0 662.64 727.77 41.09 o 8 5 0 38.07 -22.33 22.33 o 0 6 0 10876.35 10091.77 182.14 o 1 6 0 732.75 740.41 13.83 o 2 6 0 9750.14 10043.23 339.85 o 3 6 0 291.14 285.21 19.05 o 4 6 0 7609.28 7444.44 196.79 o 5 6 0 47.74 -15.52 24.04 o 6 6 0 3979.54 4268.83 124.89 o 7 6 0 28.73 53.74 27.39 o 8 6 0 1294.87 1294.33 60.59 o 1 7 0 9.24 12.61 7.05 o 2 7 0 35.50 31.15 10.57 o 3 7 0 60.89 49.74 10.34 o 4 7 0 80.87 41.19 21.21 o 5 7 0 131.82 131.93 15.51 o 6 7 0 13.80 48.08 25.31 o 7 7 0 233.47 202.00 34.09 o 8 7 0 13.64 -26.50 26.50 o 0 8 0 9882.27 9724.14 176.93 o 1 8 0 24.88 52.84 21.12 o 2 8 0 5207.96 5412.44 88.51 o 3 8 0 107.57 96.29 23.96 o 4 8 0 6453.26 7026.44 134.15 o 5 8 0 17.98 37.21 21.29 o 6 8 0 3129.40 3300.05 104.20 o 7 8 0 17.82 49.27 27.24 o 1 9 0 15.61 9.61 7.35 o 2 9 0 91.13 78.30 26.35 o 3 9 0 83.27 97.20 24.79 o 4 9 0 211.49 202.00 28.13 o 5 9 0 150.53 65.65 24.56 o 6 9 0 9.83 73.39 32.15 o 7 9 0 286.93 195.15 38.41 o 0 10 0 6929.70 6506.18 174.46 o 1 10 0 29.54 31.83 17.51 o 2 10 0 1727.52 1623.45 42.13 o 3 10 0 1.97 -9.69 16.45 o 4 10 0 4543.28 4703.20 135.31 o 5 10 0 680.31 844.18 48.83 o 6 10 0 973.82 1104.98 60.14 o 1 11 0 246.89 204.89 15.60 o 2 11 0 7.31 41.28 62.67 o 3 11 0 381.58 352.38 22.08 o 4 11 0 247.74 376.61 39.30 o 5 11 0 272.94 224.63 34.24 o 6 11 0 34.40 170.29 41.23 o 0 12 0 3712.98 3418.40 100.93 o 1 12 0 34.80 43.94 15.39 o 2 12 0 4242.19 4402.29 124.45 o 3 12 0 34.00 -25.63 84.11 o 4 12 0 1430.90 1444.68 61.18 o 5 12 0 0.18 83.66 31.56 o 1 13 0 1.01 6.42 13.46 o 2 13 0 16.71 4.03 14.26 o 3 13 0 5.10 -10.87 26.79 o 4 13 0 95.63 84.85 30.52 o 0 14 0 947.97 822.30 46.59 o 1 14 0 23.27 34.16 17.52 o 2 14 0 2418.79 2465.81 58.97 o 3 14 0 4.01 41.46 25.16 o -7 0 1 3108.92 2993.26 87.23 o -5 0 1 7340.18 6670.82 174.46 o -3 0 1 17121.93 15416.58 389.71 o -1 0 1 3384.06 4028.12 102.41 o 1 0 1 32105.90 28068.25 703.66 o 3 0 1 7161.43 6625.42 170.59 o 5 0 1 7183.69 7553.10 197.09 o 7 0 1 1578.04 1506.90 52.40 o -9 1 1 2.39 1.94 26.94 o -8 1 1 1785.61 1953.92 69.07 o -7 1 1 131.55 130.47 24.19 o -6 1 1 7454.97 7049.04 131.25 o -5 1 1 40.19 38.60 6.71 o -4 1 1 7765.04 6870.29 125.73 o -3 1 1 635.07 629.06 14.71 o -2 1 1 13049.99 12709.84 226.91 o -1 1 1 1386.80 1541.49 28.58 o 0 1 1 16707.26 1000.04 2735.72 o 1 1 1 4273.09 3906.71 87.75 o 2 1 1 2806.75 2735.58 50.73 o 3 1 1 285.72 283.97 18.31 o 4 1 1 4624.90 4718.08 88.15 o 5 1 1 166.39 188.20 11.84 o 6 1 1 16.57 27.76 10.36 o 7 1 1 731.58 808.94 25.57 o 8 1 1 359.19 372.30 29.92 o -9 2 1 476.80 378.85 39.45 o -8 2 1 17.29 -9.08 23.22 o -7 2 1 2474.04 2131.66 66.24 o -6 2 1 70.91 45.10 8.84 o -5 2 1 5672.65 5469.37 102.00 o -4 2 1 14.43 1.91 9.15 o -3 2 1 17074.22 15803.40 440.32 o -2 2 1 916.58 854.68 27.76 o -1 2 1 24089.17 23652.88 342.62 o 0 2 1 1045.61 1131.21 17.52 o 1 2 1 15924.80 16381.47 237.78 o 2 2 1 4202.94 3993.68 72.89 o 3 2 1 25127.21 25885.57 376.76 o 4 2 1 298.44 334.34 31.48 o 5 2 1 6127.38 6164.17 114.96 o 6 2 1 18.53 -22.44 61.33 o 7 2 1 7315.08 7914.09 212.42 o 8 2 1 26.98 -13.40 13.40 o 9 2 1 1927.56 2036.99 75.62 o -9 3 1 3.08 107.03 37.51 o -8 3 1 3271.06 3561.75 110.45 o -7 3 1 79.25 19.35 14.29 o -6 3 1 3227.33 2990.13 86.78 o -5 3 1 158.42 123.61 16.45 o -4 3 1 5699.15 5054.75 188.90 o -3 3 1 263.86 258.16 22.11 o -2 3 1 5975.65 5443.71 98.42 o -1 3 1 33.70 38.70 3.40 o 0 3 1 6261.15 6435.66 94.48 o 1 3 1 362.58 306.36 12.95 o 2 3 1 1885.63 1813.58 34.44 o 3 3 1 521.12 593.69 12.15 o 4 3 1 5286.17 5480.29 170.22 o 5 3 1 15.66 15.09 7.54 o 6 3 1 973.18 934.54 38.85 o 7 3 1 163.03 294.29 28.73 o 8 3 1 204.41 116.71 27.69 o 9 3 1 3.96 -17.86 17.86 o -9 4 1 440.80 479.47 47.78 o -8 4 1 78.12 203.34 36.62 o -7 4 1 1090.19 1035.61 42.87 o -6 4 1 254.85 208.40 20.84 o -5 4 1 2451.57 2226.19 66.84 o -4 4 1 84.88 57.76 7.82 o -3 4 1 4227.50 3822.67 185.26 o -2 4 1 242.76 237.91 18.32 o -1 4 1 9354.03 9197.36 134.76 o 0 4 1 453.43 425.55 16.15 o 1 4 1 4342.76 4019.66 60.12 o 2 4 1 96.03 127.41 12.58 o 3 4 1 27984.54 30246.89 538.12 o 4 4 1 297.66 347.89 59.25 o 5 4 1 6355.90 6605.62 177.59 o 6 4 1 257.28 286.40 25.75 o 7 4 1 4861.78 5196.37 148.11 o 8 4 1 0.70 104.95 28.58 o -8 5 1 1219.88 1271.85 58.95 o -7 5 1 0.27 -25.68 25.68 o -6 5 1 2524.55 2491.45 77.41 o -5 5 1 207.54 169.55 17.86 o -4 5 1 3779.34 3735.17 103.46 o -3 5 1 1258.64 1306.68 41.23 o -2 5 1 6829.71 6656.82 98.60 o -1 5 1 1904.23 1901.84 52.21 o 0 5 1 2461.70 2305.67 35.85 o 1 5 1 46.98 61.97 5.15 o 2 5 1 4925.64 5074.23 128.02 o 3 5 1 13.26 -9.82 9.82 o 4 5 1 1025.22 1000.18 38.26 o 5 5 1 401.71 478.58 29.33 o 6 5 1 963.47 958.21 43.47 o 7 5 1 16.28 113.88 26.05 o 8 5 1 114.71 142.16 30.22 o -8 6 1 7.81 147.07 36.92 o -7 6 1 1842.08 1973.51 59.47 o -6 6 1 6.97 33.20 17.71 o -5 6 1 2845.48 2713.10 80.83 o -4 6 1 363.00 388.82 23.37 o -3 6 1 3435.85 3558.79 118.57 o -2 6 1 273.83 309.26 14.86 o -1 6 1 18123.03 17335.21 253.06 o 0 6 1 117.24 97.68 8.24 o 1 6 1 10064.98 10407.14 190.91 o 2 6 1 15.55 17.67 8.04 o 3 6 1 6106.49 6230.05 165.83 o 4 6 1 62.41 103.16 19.80 o 5 6 1 4552.91 4801.89 134.72 o 6 6 1 0.83 -15.18 15.18 o 7 6 1 3941.97 4546.60 134.57 o 8 6 1 11.13 40.94 27.54 o -8 7 1 1131.97 1418.77 68.48 o -7 7 1 28.81 -26.81 38.78 o -6 7 1 1881.90 1661.71 58.20 o -5 7 1 74.80 66.84 18.01 o -4 7 1 3276.14 3076.47 89.17 o -3 7 1 13.42 -9.99 18.01 o -2 7 1 2733.95 2818.92 55.97 o -1 7 1 1712.45 1732.65 28.70 o 0 7 1 6907.61 6825.82 88.44 o 1 7 1 383.28 349.58 25.63 o 2 7 1 1268.60 1176.17 28.09 o 3 7 1 257.02 154.52 18.76 o 4 7 1 1068.86 1060.17 42.72 o 5 7 1 36.82 43.62 20.84 o 6 7 1 131.47 200.36 29.18 o 7 7 1 9.62 61.03 27.69 o 8 7 1 147.87 160.32 37.07 o -7 8 1 794.01 742.66 51.06 o -6 8 1 20.39 -30.43 67.58 o -5 8 1 1213.28 1071.78 42.42 o -4 8 1 3.96 10.72 16.52 o -3 8 1 5294.17 5442.92 104.05 o -2 8 1 27.45 21.30 10.20 o -1 8 1 4088.52 3914.97 52.66 o 0 8 1 0.57 -3.39 8.58 o 1 8 1 5108.62 4876.54 290.36 o 2 8 1 0.46 22.51 35.28 o 3 8 1 4732.61 4972.33 96.63 o 4 8 1 10.50 -12.50 12.50 o 5 8 1 2775.35 3074.24 95.72 o 6 8 1 95.52 91.99 32.30 o 7 8 1 2482.06 2914.21 97.95 o -7 9 1 20.33 -24.12 24.12 o -6 9 1 2699.71 2928.41 151.09 o -5 9 1 538.12 578.37 25.24 o -4 9 1 2849.85 2612.48 79.49 o -3 9 1 12.07 -6.99 46.07 o -2 9 1 2508.31 2574.33 93.11 o -1 9 1 725.88 693.40 16.78 o 0 9 1 1773.31 1607.41 26.78 o 1 9 1 7.71 -6.78 19.87 o 2 9 1 360.61 287.08 21.51 o 3 9 1 252.76 253.75 17.63 o 4 9 1 1340.81 1409.40 53.89 o 5 9 1 4.64 -19.20 19.20 o 6 9 1 122.52 57.46 29.62 o 7 9 1 0.22 97.65 38.11 o -7 10 1 739.81 896.28 60.73 o -6 10 1 24.29 -25.45 25.45 o -5 10 1 1179.03 1203.23 55.38 o -4 10 1 12.77 42.97 48.90 o -3 10 1 2678.15 2600.13 70.77 o -2 10 1 0.01 -7.67 7.67 o -1 10 1 3297.54 3288.86 95.67 o 0 10 1 5.69 14.53 23.74 o 1 10 1 6543.32 6820.91 105.26 o 2 10 1 346.30 374.85 17.44 o 3 10 1 3130.02 3133.38 66.37 o 4 10 1 125.32 28.58 20.10 o 5 10 1 3179.83 3601.94 111.20 o 6 10 1 3.51 -22.92 22.92 o -6 11 1 1120.88 1191.62 62.97 o -5 11 1 24.44 67.58 27.99 o -4 11 1 805.85 705.29 41.23 o -3 11 1 5.66 -75.40 75.40 o -2 11 1 1759.58 1646.60 32.93 o -1 11 1 0.24 8.90 12.80 o 0 11 1 2448.06 2297.71 97.06 o 1 11 1 168.57 158.45 36.25 o 2 11 1 1463.91 1437.76 36.82 o 3 11 1 148.92 111.78 38.26 o 4 11 1 395.64 276.13 30.96 o 5 11 1 2.92 1.79 21.88 o 6 11 1 137.66 59.25 29.03 o -5 12 1 1181.70 1220.35 61.33 o -4 12 1 49.94 182.16 58.72 o -3 12 1 1374.12 1337.63 39.37 o -2 12 1 58.55 87.60 32.60 o -1 12 1 2823.10 2663.24 85.97 o 0 12 1 6.77 22.85 14.96 o 1 12 1 1156.01 1047.34 31.58 o 2 12 1 653.15 695.32 40.79 o 3 12 1 2091.49 2127.05 78.45 o 4 12 1 0.46 -23.07 23.07 o 5 12 1 1073.53 1134.75 56.57 o -4 13 1 893.78 824.20 37.26 o -3 13 1 1.19 28.41 33.79 o -2 13 1 457.69 457.78 24.70 o -1 13 1 8.33 17.96 15.20 o 0 13 1 665.09 658.16 27.01 o 1 13 1 1.27 -13.16 13.16 o 2 13 1 718.71 741.41 29.03 o 3 13 1 12.35 34.98 28.13 o 4 13 1 184.11 136.35 30.52 o -3 14 1 522.11 562.21 29.28 o -2 14 1 36.31 91.04 27.17 o -1 14 1 673.08 618.12 90.80 o 0 14 1 38.16 30.62 24.26 o 1 14 1 553.80 532.37 45.10 o 2 14 1 12.06 13.64 22.48 o 3 14 1 788.69 782.42 35.37 o 0 15 1 213.12 226.38 64.46 o -8 0 2 170.73 150.35 20.69 o -6 0 2 17.92 29.92 11.76 o -4 0 2 3813.84 3775.51 100.78 o -2 0 2 28.06 31.26 4.76 o 0 0 2 7708.17 8143.63 205.43 o 2 0 2 423.29 412.79 14.59 o 4 0 2 734.75 747.27 26.65 o 6 0 2 4948.53 5140.70 139.18 o 8 0 2 869.00 955.97 43.47 o -9 1 2 2352.72 2656.69 90.95 o -8 1 2 100.80 66.24 19.95 o -7 1 2 5607.50 4883.01 113.50 o -6 1 2 186.67 160.79 11.59 o -5 1 2 13401.06 12745.89 318.34 o -4 1 2 250.79 279.75 10.19 o -3 1 2 25400.48 24443.41 485.80 o -2 1 2 771.47 691.89 15.05 o -1 1 2 35187.13 34762.88 619.11 o 0 1 2 570.74 677.22 10.94 o 1 1 2 22798.76 24731.80 1016.33 o 2 1 2 88.76 163.79 26.42 o 3 1 2 12697.20 12250.20 220.08 o 4 1 2 30.16 7.25 5.93 o 5 1 2 4673.81 4517.12 85.94 o 6 1 2 102.00 77.96 10.68 o 7 1 2 4879.94 5169.34 100.47 o 8 1 2 80.74 106.43 26.79 o -9 2 2 4.46 -22.48 22.48 o -8 2 2 15.94 5.51 16.82 o -7 2 2 14.07 32.00 14.74 o -6 2 2 906.58 766.25 21.32 o -5 2 2 23.98 17.41 6.76 o -4 2 2 773.16 653.19 27.54 o -3 2 2 11683.24 11956.21 214.83 o -2 2 2 1539.24 1382.40 27.17 o -1 2 2 161.62 165.55 12.78 o 0 2 2 2882.42 3313.80 101.87 o 1 2 2 14738.10 14843.58 264.30 o 2 2 2 1485.07 1501.02 125.56 o 3 2 2 201.91 279.02 9.51 o 4 2 2 1770.55 1687.69 35.08 o 5 2 2 21.08 13.40 45.03 o 6 2 2 1657.26 1685.61 38.03 o 7 2 2 101.03 19.20 16.08 o 8 2 2 1087.90 1084.59 49.57 o -9 3 2 2290.45 2940.26 101.08 o -8 3 2 25.20 19.20 20.99 o -7 3 2 8413.63 7791.43 208.25 o -6 3 2 50.60 65.80 15.18 o -5 3 2 6479.29 5983.09 124.15 o -4 3 2 499.18 497.46 19.13 o -3 3 2 23566.01 22971.99 409.57 o -2 3 2 7.81 30.37 3.03 o -1 3 2 14037.16 13688.18 199.32 o 0 3 2 9189.52 9071.49 132.73 o 1 3 2 16423.46 16068.74 233.87 o 2 3 2 291.59 312.54 8.56 o 3 3 2 8086.27 7355.23 147.44 o 4 3 2 865.65 940.48 46.44 o 5 3 2 7261.98 7261.81 134.43 o 6 3 2 101.41 100.18 19.50 o 7 3 2 1767.33 1631.79 58.80 o 8 3 2 9.58 -19.35 19.35 o -9 4 2 0.11 100.93 36.32 o -8 4 2 0.46 -14.74 17.57 o -7 4 2 119.97 135.16 23.37 o -6 4 2 612.40 584.42 29.47 o -5 4 2 6.55 1.94 10.72 o -4 4 2 253.87 238.55 54.71 o -3 4 2 1.81 5.00 4.17 o -2 4 2 2456.36 2538.06 39.12 o -1 4 2 2454.61 2444.73 37.49 o 0 4 2 3456.94 3395.65 103.43 o 1 4 2 2283.85 2345.06 36.29 o 2 4 2 6159.74 5979.28 113.06 o 3 4 2 237.10 287.60 12.28 o 4 4 2 5847.98 6387.41 134.27 o 5 4 2 85.35 74.13 16.67 o 6 4 2 2172.07 2195.07 70.41 o 7 4 2 3.01 -13.10 13.10 o 8 4 2 1542.68 1703.84 66.39 o -8 5 2 16.68 31.11 20.84 o -7 5 2 3804.01 3524.53 104.35 o -5 5 2 4853.20 4446.86 122.51 o -4 5 2 58.12 26.05 11.76 o -3 5 2 8546.41 8092.21 277.25 o -2 5 2 96.79 75.54 4.30 o -1 5 2 20623.43 19716.75 248.80 o 0 5 2 1329.90 1373.75 28.37 o 1 5 2 19874.38 19545.78 284.89 o 2 5 2 24.03 24.04 6.33 o 3 5 2 13782.92 13814.50 247.77 o 4 5 2 9.55 -3.13 12.21 o 5 5 2 3985.37 4108.81 116.11 o 6 5 2 83.96 61.63 19.80 o 7 5 2 2456.36 2508.42 82.62 o 8 5 2 5.24 136.50 31.56 o -8 6 2 3.30 90.65 112.24 o -7 6 2 28.80 39.45 22.92 o -6 6 2 447.09 379.74 27.39 o -5 6 2 8.76 46.74 14.29 o -4 6 2 205.43 168.66 17.42 o -3 6 2 202.55 177.99 26.57 o -2 6 2 482.24 475.35 10.56 o -1 6 2 5.98 2.65 4.96 o 0 6 2 1074.77 1003.87 17.94 o 1 6 2 19.37 21.00 16.63 o 2 6 2 1619.51 1561.74 42.93 o 3 6 2 13.45 -9.23 9.23 o 4 6 2 3758.32 3971.26 111.64 o 5 6 2 7.96 64.60 21.29 o 6 6 2 2302.60 2360.90 77.26 o 7 6 2 11.61 -15.63 15.63 o 8 6 2 639.20 766.77 48.68 o -8 7 2 1.36 -16.68 16.68 o -7 7 2 2926.98 3083.91 97.20 o -6 7 2 1.33 -16.37 16.37 o -5 7 2 2989.54 2729.48 82.47 o -4 7 2 3.13 -9.38 9.38 o -3 7 2 7250.80 7264.93 135.24 o -2 7 2 174.65 168.62 8.11 o -1 7 2 5183.32 4920.56 64.92 o 0 7 2 13.50 13.58 4.50 o 1 7 2 15724.70 15627.26 229.21 o 2 7 2 231.40 225.94 38.26 o 3 7 2 6206.36 6467.03 172.68 o 4 7 2 26.78 39.45 16.67 o 5 7 2 2933.91 3177.54 95.87 o 6 7 2 308.48 339.25 32.45 o 7 7 2 1235.62 1246.40 55.52 o 8 7 2 31.88 -26.79 26.79 o -7 8 2 1.43 -3.27 22.03 o -6 8 2 2.35 7.74 17.42 o -5 8 2 12.11 -14.29 14.29 o -4 8 2 1268.48 1374.71 48.23 o -3 8 2 30.81 27.19 9.53 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