# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 307.46 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7693 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 9.6737 _cell_length_b 11.7614 _cell_length_c 12.3148 _cell_angle_alpha 90.000 _cell_angle_beta 99.285 _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 51889.14 54983.99 1979.09 o 4 0 0 5295.74 4761.80 152.86 o 6 0 0 148.41 139.90 65.02 o 8 0 0 2761.66 2425.36 149.22 o 10 0 0 3824.74 4331.28 214.24 o 12 0 0 3181.36 3064.34 206.85 o 1 1 0 4828.10 5082.79 67.14 o 2 1 0 37.37 64.93 25.80 o 3 1 0 4931.11 4907.97 93.84 o 4 1 0 67.94 -0.92 46.24 o 5 1 0 23719.01 23572.85 271.35 o 6 1 0 2.01 48.94 47.25 o 7 1 0 17029.59 16726.60 375.41 o 8 1 0 0.99 -42.33 53.48 o 9 1 0 4502.56 4407.42 144.66 o 10 1 0 16.49 17.11 93.84 o 11 1 0 3109.99 2963.28 135.82 o 12 1 0 0.53 -7.26 81.31 o 0 2 0 56366.53 59651.73 733.34 o 1 2 0 23.00 15.96 16.35 o 2 2 0 14522.51 14407.01 138.76 o 3 2 0 40.36 41.71 20.12 o 4 2 0 22954.99 23247.68 265.43 o 5 2 0 1173.90 1216.22 44.47 o 6 2 0 349.74 301.97 33.87 o 7 2 0 38.51 68.37 58.86 o 8 2 0 1488.09 1589.96 93.57 o 9 2 0 436.99 330.73 100.75 o 10 2 0 1908.64 1815.30 148.69 o 11 2 0 38.36 -8.06 65.29 o 12 2 0 1949.79 2016.21 124.14 o 1 3 0 12142.16 13209.40 133.10 o 2 3 0 5953.32 6214.31 84.14 o 3 3 0 9481.98 9725.38 107.41 o 4 3 0 2087.08 2045.80 42.66 o 5 3 0 26885.30 27734.35 322.01 o 6 3 0 1748.74 1705.98 57.13 o 7 3 0 21706.99 22322.22 367.83 o 8 3 0 861.77 976.98 88.22 o 9 3 0 3670.11 3585.78 134.56 o 10 3 0 228.35 282.59 101.23 o 11 3 0 710.57 811.79 87.08 o 12 3 0 0.92 -46.81 95.02 o 0 4 0 50751.90 53195.11 795.33 o 1 4 0 3215.45 3184.78 52.90 o 2 4 0 19120.20 19491.42 256.90 o 3 4 0 5472.17 5639.08 93.17 o 4 4 0 12812.16 13426.34 227.66 o 5 4 0 411.15 378.24 33.02 o 6 4 0 6.90 -44.91 44.91 o 7 4 0 8.70 10.57 52.37 o 8 4 0 1398.89 1395.08 87.30 o 9 4 0 211.86 120.61 59.52 o 10 4 0 1332.61 1441.68 100.67 o 11 4 0 374.19 402.02 75.62 o 1 5 0 17799.81 19946.74 201.13 o 2 5 0 1926.85 2238.66 48.94 o 3 5 0 12207.40 13269.39 147.16 o 4 5 0 5308.61 5169.12 78.22 o 5 5 0 10865.32 10569.26 186.01 o 6 5 0 3337.83 3448.48 95.96 o 7 5 0 8732.58 8743.41 186.02 o 8 5 0 1662.40 1551.33 72.43 o 9 5 0 3391.81 3218.34 103.87 o 10 5 0 779.78 838.13 78.85 o 11 5 0 1003.97 935.66 95.99 o 0 6 0 32601.36 32684.02 638.82 o 1 6 0 12949.29 12746.83 151.82 o 2 6 0 12269.00 11948.21 139.83 o 3 6 0 3830.37 3869.28 74.32 o 4 6 0 5080.34 5196.21 82.74 o 5 6 0 597.23 554.00 42.53 o 6 6 0 299.70 316.58 36.61 o 7 6 0 12.08 39.69 33.77 o 8 6 0 844.11 846.07 73.72 o 9 6 0 168.96 154.12 105.68 o 10 6 0 599.13 537.97 78.98 o 11 6 0 466.05 510.42 84.55 o 1 7 0 3399.39 3513.28 81.23 o 2 7 0 1745.95 1665.17 48.48 o 3 7 0 1520.07 1427.56 46.54 o 4 7 0 3901.59 3719.15 72.28 o 5 7 0 9513.22 9380.66 286.51 o 6 7 0 7651.47 7755.47 206.76 o 7 7 0 8196.25 7856.88 152.06 o 8 7 0 3607.35 3628.06 175.95 o 9 7 0 2590.03 2775.59 127.63 o 10 7 0 578.51 634.26 82.22 o 0 8 0 28472.47 28942.41 428.84 o 1 8 0 13433.24 13946.36 199.29 o 2 8 0 10887.09 10890.91 140.71 o 3 8 0 6811.64 7070.24 152.87 o 4 8 0 3000.52 2733.45 81.08 o 5 8 0 1403.97 1399.47 79.72 o 6 8 0 494.36 456.96 58.59 o 7 8 0 134.63 165.30 42.77 o 8 8 0 1474.32 1296.83 92.30 o 9 8 0 1380.59 1096.77 92.55 o 10 8 0 999.26 823.19 89.61 o 1 9 0 42.29 31.88 38.95 o 2 9 0 1210.35 1290.34 61.50 o 3 9 0 725.79 751.16 79.64 o 4 9 0 2614.48 2618.55 81.28 o 5 9 0 5623.42 5196.44 147.14 o 6 9 0 3036.42 2826.53 111.20 o 7 9 0 1967.59 1997.54 97.78 o 8 9 0 2198.08 2382.92 118.42 o 9 9 0 947.59 903.47 88.24 o 10 9 0 1030.25 920.50 132.51 o 0 10 0 8346.49 8311.84 265.66 o 1 10 0 11443.89 10908.45 182.23 o 2 10 0 2802.13 2714.14 86.47 o 3 10 0 3284.08 3256.76 94.01 o 4 10 0 469.18 488.67 49.54 o 5 10 0 617.35 680.51 69.91 o 6 10 0 156.79 71.48 52.98 o 7 10 0 5.31 -0.51 50.65 o 8 10 0 191.97 235.29 66.68 o 9 10 0 512.37 410.44 136.47 o 1 11 0 602.49 531.29 54.49 o 2 11 0 3134.78 3068.26 96.49 o 3 11 0 1014.79 965.52 62.60 o 4 11 0 8256.32 8347.17 162.52 o 5 11 0 1567.92 1655.74 111.51 o 6 11 0 5129.72 5295.86 166.42 o 7 11 0 1498.18 1632.79 98.04 o 8 11 0 3012.19 2952.16 135.27 o 0 12 0 1379.63 1367.95 126.40 o 1 12 0 4360.97 4481.21 200.21 o 2 12 0 818.14 734.54 70.90 o 3 12 0 4872.54 5072.64 128.34 o 4 12 0 565.64 642.20 116.44 o 5 12 0 1474.86 1616.40 100.18 o 6 12 0 6.64 53.93 61.05 o 7 12 0 4.51 -24.04 82.16 o 1 13 0 290.38 400.63 69.78 o 2 13 0 1204.19 1160.89 73.35 o 3 13 0 269.55 271.95 53.32 o 4 13 0 2955.24 2848.14 130.21 o 5 13 0 104.04 38.67 63.79 o 6 13 0 4080.50 4361.45 164.01 o 0 14 0 388.79 400.10 100.80 o 1 14 0 5753.09 6159.54 220.67 o 2 14 0 149.27 -26.47 61.27 o 3 14 0 3058.38 2945.17 108.60 o 4 14 0 207.95 98.21 66.09 o 1 15 0 3.07 -10.28 91.27 o 2 15 0 1426.25 1297.36 144.19 o -11 0 1 7254.67 7194.55 289.77 o -9 0 1 6030.52 6326.54 245.31 o -7 0 1 4505.02 4355.81 177.29 o -5 0 1 6865.06 7322.99 209.42 o -3 0 1 228.06 277.40 36.39 o -1 0 1 54508.82 59198.57 920.29 o 1 0 1 83510.13 92132.69 1446.95 o 3 0 1 66378.34 68498.16 847.44 o 5 0 1 18972.44 19200.56 271.13 o 7 0 1 1591.27 1662.75 122.12 o 9 0 1 787.54 734.65 106.91 o 11 0 1 860.01 823.24 125.55 o -12 1 1 29.41 62.03 71.14 o -11 1 1 25.11 137.68 64.81 o -10 1 1 681.32 635.21 157.20 o -9 1 1 47.26 79.09 56.92 o -8 1 1 5006.71 4794.61 141.87 o -7 1 1 65.21 49.44 53.56 o -6 1 1 12996.69 12865.57 229.32 o -5 1 1 207.13 304.86 34.57 o -4 1 1 26463.33 26337.65 289.92 o -3 1 1 5441.22 5349.61 65.89 o -2 1 1 13844.21 14391.33 205.42 o -1 1 1 114.04 118.14 14.55 o 0 1 1 23772.84 26623.69 236.74 o 1 1 1 24.88 14.36 15.67 o 2 1 1 154.39 114.46 21.81 o 3 1 1 1665.72 1629.55 35.15 o 4 1 1 3364.36 3405.74 68.43 o 5 1 1 653.98 618.82 48.71 o 6 1 1 6933.06 6662.85 153.39 o 7 1 1 336.01 379.50 80.61 o 8 1 1 8798.53 8480.97 198.38 o 9 1 1 104.36 -53.30 53.30 o 10 1 1 7162.84 7108.85 200.20 o 11 1 1 12.08 -8.95 61.98 o -12 2 1 43.03 169.09 73.64 o -11 2 1 3322.33 3538.67 145.50 o -10 2 1 214.37 274.97 66.13 o -9 2 1 4623.51 4368.99 144.62 o -8 2 1 296.03 240.67 114.94 o -7 2 1 4680.68 4891.14 135.85 o -6 2 1 0.49 8.13 28.59 o -5 2 1 263.63 278.61 31.60 o -4 2 1 30.05 3.54 45.35 o -3 2 1 1652.25 1850.35 77.64 o -2 2 1 3043.66 3039.23 40.91 o -1 2 1 17091.83 17976.01 167.97 o 0 2 1 5992.48 5769.58 58.43 o 1 2 1 30161.04 31533.56 423.42 o 2 2 1 1620.39 1623.95 41.32 o 3 2 1 46618.70 47677.25 427.63 o 4 2 1 4611.60 4754.09 65.98 o 5 2 1 26651.18 26689.46 309.36 o 6 2 1 297.77 244.25 63.28 o 7 2 1 5061.41 5118.19 143.23 o 8 2 1 22.90 -23.53 54.88 o 9 2 1 187.77 265.29 122.01 o 10 2 1 23.04 -23.28 61.20 o 11 2 1 499.73 505.68 80.20 o -12 3 1 86.54 76.84 72.25 o -11 3 1 50.55 31.05 83.13 o -10 3 1 272.52 167.33 80.18 o -9 3 1 90.39 171.18 96.04 o -8 3 1 5804.28 6064.74 176.54 o -7 3 1 1549.47 1512.19 82.91 o -6 3 1 24705.96 24380.67 294.06 o -5 3 1 3558.54 3370.95 73.02 o -4 3 1 44843.31 46976.46 425.55 o -3 3 1 1343.45 1324.74 35.36 o -2 3 1 21973.75 22814.46 194.45 o -1 3 1 1673.88 1735.52 34.44 o 0 3 1 18619.48 20262.76 146.48 o 1 3 1 461.36 492.15 25.10 o 2 3 1 1.00 30.00 22.11 o 3 3 1 57.89 103.18 26.48 o 4 3 1 2749.92 2661.55 50.71 o 5 3 1 868.43 879.04 40.40 o 6 3 1 16680.71 17079.03 226.40 o 7 3 1 1301.29 1220.22 82.75 o 8 3 1 16418.43 16065.68 353.61 o 9 3 1 1052.01 1051.08 89.98 o 10 3 1 4283.41 4382.66 173.97 o 11 3 1 148.76 148.42 69.38 o -12 4 1 510.46 559.02 83.24 o -11 4 1 2728.58 2606.56 130.44 o -10 4 1 602.28 480.23 97.43 o -9 4 1 3429.40 3467.25 141.03 o -8 4 1 730.26 690.92 70.60 o -7 4 1 3588.12 3670.06 158.70 o -6 4 1 11.03 -24.99 27.99 o -5 4 1 98.14 135.87 24.07 o -4 4 1 50.01 39.59 23.81 o -3 4 1 2600.40 2694.56 50.69 o -2 4 1 382.58 317.70 25.18 o -1 4 1 1503.66 1103.51 31.72 o 0 4 1 7208.54 7426.98 86.76 o 1 4 1 69020.11 70351.45 555.60 o 2 4 1 2824.84 2784.99 44.02 o 3 4 1 40765.60 40950.04 390.03 o 4 4 1 3673.59 3612.84 58.99 o 5 4 1 8338.76 8064.10 91.54 o 6 4 1 952.30 952.94 61.15 o 7 4 1 4743.17 4561.87 138.84 o 8 4 1 251.00 154.63 64.54 o 9 4 1 59.03 24.43 55.82 o 10 4 1 6.69 -57.98 57.98 o 11 4 1 786.35 704.16 89.13 o -11 5 1 43.54 28.04 55.05 o -10 5 1 1125.77 1122.04 74.96 o -9 5 1 212.85 194.42 49.38 o -8 5 1 3639.64 3809.04 105.65 o -7 5 1 1592.98 1652.49 105.56 o -6 5 1 5272.81 5379.17 94.07 o -5 5 1 2129.82 1965.39 48.21 o -4 5 1 24037.31 24328.05 244.34 o -3 5 1 8803.32 8641.40 107.83 o -2 5 1 39968.40 42457.21 393.07 o -1 5 1 14449.61 15546.26 204.59 o 0 5 1 4161.47 4081.47 60.41 o 1 5 1 3.25 28.94 21.48 o 2 5 1 53.99 59.70 21.86 o 3 5 1 534.04 521.86 26.69 o 4 5 1 2502.18 2351.81 45.20 o 5 5 1 3242.09 3179.92 57.01 o 6 5 1 7768.17 7554.57 115.64 o 7 5 1 1480.21 1289.62 114.51 o 8 5 1 7394.65 6820.93 184.29 o 9 5 1 1168.83 1059.53 100.70 o 10 5 1 2585.39 2420.52 180.88 o 11 5 1 691.16 785.27 90.25 o -11 6 1 1856.78 1992.19 121.21 o -10 6 1 614.02 664.93 65.82 o -9 6 1 2337.25 2355.78 92.21 o -8 6 1 1256.01 1263.96 67.92 o -7 6 1 1217.19 1268.32 53.15 o -6 6 1 424.98 427.57 42.25 o -5 6 1 898.31 911.54 68.91 o -4 6 1 91.79 46.30 27.58 o -3 6 1 1489.47 1434.13 44.76 o -2 6 1 96.57 124.01 27.95 o -1 6 1 5328.10 5076.58 79.07 o 0 6 1 5763.25 6046.77 90.37 o 1 6 1 24807.82 25195.17 256.56 o 2 6 1 5947.06 5797.93 75.51 o 3 6 1 18838.23 18557.96 197.09 o 4 6 1 4299.17 4271.85 90.56 o 5 6 1 8124.17 7986.42 133.10 o 6 6 1 1228.38 1156.86 50.16 o 7 6 1 1921.43 1789.87 71.37 o 8 6 1 248.70 317.25 63.27 o 9 6 1 39.36 -38.85 55.62 o 10 6 1 80.68 31.55 86.77 o 11 6 1 436.87 282.37 106.48 o -11 7 1 7.55 15.00 84.31 o -10 7 1 230.81 185.82 64.25 o -9 7 1 411.67 472.25 72.51 o -8 7 1 1459.39 1512.73 74.52 o -7 7 1 4469.14 4463.95 93.89 o -6 7 1 8760.30 8729.87 161.10 o -5 7 1 5177.96 5147.07 184.25 o -4 7 1 10447.58 10619.61 137.35 o -3 7 1 4825.71 5083.18 85.51 o -2 7 1 4869.19 4933.22 82.97 o -1 7 1 3279.55 3310.41 66.43 o 0 7 1 3974.18 3966.87 95.11 o 1 7 1 417.79 381.34 40.63 o 2 7 1 420.90 415.15 32.56 o 3 7 1 376.81 375.26 32.67 o 4 7 1 1858.77 1937.09 84.89 o 5 7 1 3664.52 3602.17 114.73 o 6 7 1 2972.80 2811.34 270.16 o 7 7 1 3355.54 3231.60 96.63 o 8 7 1 6122.98 6122.86 180.61 o 9 7 1 2298.50 2288.43 118.24 o 10 7 1 1950.36 1894.54 117.07 o -10 8 1 1789.04 1696.22 204.82 o -9 8 1 2641.41 2733.59 209.26 o -8 8 1 3093.32 3025.20 127.89 o -7 8 1 1238.20 1318.40 78.68 o -6 8 1 1060.96 975.61 73.86 o -5 8 1 871.96 771.65 51.47 o -4 8 1 32.23 30.55 32.05 o -3 8 1 1828.71 1988.90 57.48 o -2 8 1 6948.01 6926.69 135.37 o -1 8 1 4667.77 4688.69 161.20 o 0 8 1 12735.78 12720.83 187.46 o 1 8 1 10287.89 10712.06 166.91 o 2 8 1 6117.62 6337.21 134.59 o 3 8 1 8198.21 8166.67 141.35 o 4 8 1 13376.90 12909.86 191.48 o 5 8 1 7847.02 7537.58 177.16 o 6 8 1 2395.81 2469.75 145.58 o 7 8 1 561.64 610.59 66.58 o 8 8 1 8.98 40.52 87.84 o 9 8 1 309.44 229.03 111.19 o 10 8 1 358.93 327.24 133.74 o -10 9 1 229.10 124.80 94.05 o -9 9 1 722.80 696.03 82.05 o -8 9 1 589.45 641.15 75.14 o -7 9 1 2946.90 3046.79 116.12 o -6 9 1 3844.91 3756.31 276.75 o -5 9 1 4073.70 4200.29 233.69 o -4 9 1 3004.19 2917.60 109.23 o -3 9 1 4557.95 4858.64 97.24 o -2 9 1 1658.60 1802.49 57.89 o -1 9 1 5147.23 5217.39 112.37 o 0 9 1 3545.90 3596.06 144.77 o 1 9 1 677.65 641.89 91.23 o 2 9 1 52.34 19.83 39.04 o 3 9 1 20.80 77.17 39.93 o 4 9 1 1322.02 1276.04 62.47 o 5 9 1 1830.70 1649.44 104.44 o 6 9 1 516.68 437.24 60.87 o 7 9 1 2012.74 2077.28 135.02 o 8 9 1 2447.21 2413.60 120.66 o 9 9 1 2484.60 2431.56 129.58 o -9 10 1 569.11 489.85 75.78 o -8 10 1 1414.54 1215.58 91.91 o -7 10 1 318.46 352.62 58.81 o -6 10 1 221.21 292.79 58.40 o -5 10 1 435.38 330.12 59.04 o -4 10 1 1.89 -43.94 43.94 o -3 10 1 263.37 317.94 46.83 o -2 10 1 1716.60 1759.47 72.51 o -1 10 1 1708.65 1778.59 85.71 o 0 10 1 12591.27 12395.94 242.73 o 1 10 1 7615.44 7332.47 143.78 o 2 10 1 9903.31 9796.57 171.06 o 3 10 1 3421.60 3333.61 95.85 o 4 10 1 6818.32 6754.07 138.50 o 5 10 1 1977.39 1962.57 100.37 o 6 10 1 1334.91 1264.57 85.58 o 7 10 1 544.38 571.00 68.92 o 8 10 1 361.20 435.49 75.79 o 9 10 1 16.97 -89.55 89.55 o -8 11 1 487.49 614.13 102.41 o -7 11 1 3171.23 3257.75 241.03 o -6 11 1 1669.62 1744.71 98.30 o -5 11 1 6671.81 6737.42 183.57 o -4 11 1 2795.63 2667.40 90.30 o -3 11 1 8470.18 8328.87 160.47 o -2 11 1 1622.58 1628.02 73.98 o -1 11 1 7647.08 7474.48 185.02 o 0 11 1 1475.50 1597.82 90.63 o 1 11 1 360.04 353.01 50.48 o 2 11 1 12.90 -40.18 40.18 o 3 11 1 550.14 432.48 51.29 o 4 11 1 712.01 620.69 83.07 o 5 11 1 3431.90 3436.13 247.72 o 6 11 1 720.85 701.59 77.90 o 7 11 1 3514.63 3507.45 138.68 o 8 11 1 1409.28 1251.88 99.06 o -7 12 1 194.32 166.36 59.31 o -6 12 1 96.68 34.12 56.89 o -5 12 1 0.44 -55.10 55.10 o -4 12 1 387.02 305.85 80.29 o -3 12 1 311.82 256.41 54.95 o -2 12 1 1376.56 1535.37 74.69 o -1 12 1 215.27 195.06 57.56 o 0 12 1 3791.55 3900.74 136.76 o 1 12 1 1230.30 1266.17 71.44 o 2 12 1 3983.34 4075.12 115.23 o 3 12 1 1475.24 1518.83 76.15 o 4 12 1 6045.72 6308.42 184.97 o 5 12 1 444.12 405.03 132.51 o 6 12 1 2034.20 1979.07 126.14 o 7 12 1 393.08 415.02 72.45 o -6 13 1 77.61 31.62 60.34 o -5 13 1 4692.64 4581.55 211.67 o -4 13 1 974.48 881.78 84.89 o -3 13 1 4992.02 4956.58 132.83 o -2 13 1 366.19 319.18 55.04 o -1 13 1 2847.55 2804.92 123.27 o 0 13 1 56.38 130.39 99.52 o 1 13 1 322.87 325.30 66.05 o 2 13 1 0.75 -6.17 47.50 o 3 13 1 3.15 13.91 47.60 o 4 13 1 1.94 -49.24 60.68 o 5 13 1 1864.21 1825.59 259.66 o 6 13 1 323.85 459.06 82.60 o -5 14 1 4.88 22.07 79.48 o -4 14 1 56.32 193.22 65.43 o -3 14 1 52.48 -6.30 61.15 o -2 14 1 1408.69 1298.02 96.86 o -1 14 1 2.69 -63.21 119.98 o 0 14 1 4575.09 4548.11 196.57 o 1 14 1 455.84 452.45 75.56 o 2 14 1 4847.25 5005.04 141.85 o 3 14 1 538.63 577.10 66.15 o 4 14 1 4195.90 4363.68 168.53 o -2 15 1 1.05 -97.05 97.05 o -1 15 1 2844.64 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