# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' d in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 341.30 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8346 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3736 _cell_length_b 12.0349 _cell_length_c 17.8360 _cell_angle_alpha 91.310 _cell_angle_beta 103.187 _cell_angle_gamma 106.505 _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 9317.44 7476.59 193.25 o 2 0 0 3275.86 4525.32 74.90 o 3 0 0 34065.55 31306.67 461.89 o 4 0 0 13.30 6.49 7.83 o 5 0 0 2990.73 3151.10 67.92 o 6 0 0 3947.12 3843.58 136.10 o 7 0 0 4021.67 4077.08 111.33 o 8 0 0 6017.17 6135.04 155.45 o 9 0 0 492.44 619.44 78.15 o 10 0 0 1747.40 1449.12 115.10 o 11 0 0 11125.42 11164.92 406.69 o 12 0 0 2.27 36.72 45.33 o -12 1 0 6888.07 7066.92 308.57 o -11 1 0 3216.01 3316.17 186.71 o -10 1 0 695.68 652.15 82.62 o -9 1 0 14923.88 14353.25 451.56 o -8 1 0 7515.84 7439.13 175.61 o -7 1 0 0.56 18.60 20.89 o -6 1 0 16932.84 16469.36 319.32 o -5 1 0 46.76 32.57 13.02 o -4 1 0 10026.89 9626.04 156.29 o -3 1 0 7733.50 7320.86 118.97 o -2 1 0 7470.19 6973.05 110.24 o -1 1 0 74135.59 69785.83 1711.79 o 0 1 0 1792.57 3057.29 60.30 o 1 1 0 6695.55 5422.45 107.21 o 2 1 0 45532.27 49109.66 716.54 o 3 1 0 4690.32 4097.35 75.06 o 4 1 0 89.93 106.92 12.36 o 5 1 0 40262.04 39394.52 588.97 o 6 1 0 8.90 16.02 14.42 o 7 1 0 728.57 791.00 47.28 o 8 1 0 10474.78 10055.04 229.34 o 9 1 0 196.11 202.20 54.51 o 10 1 0 4926.22 4835.87 229.28 o 11 1 0 3.54 -30.52 31.56 o 12 1 0 1304.34 1322.89 137.36 o -13 2 0 1241.14 1153.51 128.30 o -12 2 0 77.80 85.95 49.34 o -11 2 0 946.78 732.94 91.00 o -10 2 0 15490.09 17131.00 530.62 o -9 2 0 4558.18 4182.68 184.30 o -8 2 0 276.35 246.26 46.71 o -7 2 0 24638.42 23974.87 493.10 o -6 2 0 10515.63 11575.95 322.57 o -5 2 0 1223.40 1132.57 42.34 o -4 2 0 33401.04 34800.11 618.42 o -3 2 0 6671.57 5762.97 115.68 o -2 2 0 17248.78 16768.14 429.30 o -1 2 0 668.17 1131.71 47.16 o 0 2 0 1669.71 1038.41 32.93 o 2 2 0 3634.22 3948.18 72.12 o 3 2 0 448.14 429.12 17.85 o 4 2 0 50259.62 49513.80 732.26 o 5 2 0 331.82 273.29 18.39 o 6 2 0 1387.24 1276.39 57.55 o 7 2 0 25062.94 24414.31 478.88 o 8 2 0 2064.85 2063.13 83.26 o 9 2 0 306.93 301.69 63.23 o 10 2 0 4463.61 4520.64 226.75 o 11 2 0 85.66 73.10 49.69 o -13 3 0 617.00 715.95 102.59 o -12 3 0 3422.91 3558.65 195.89 o -11 3 0 19.95 -9.75 35.11 o -10 3 0 1132.55 1123.90 94.44 o -9 3 0 1773.07 1678.05 106.38 o -8 3 0 11084.60 10600.33 335.89 o -7 3 0 7779.09 7367.46 217.57 o -6 3 0 2.62 13.71 19.85 o -5 3 0 33990.06 33623.84 604.40 o -4 3 0 16389.48 18357.76 338.29 o -3 3 0 2646.47 2602.17 94.90 o -2 3 0 34096.44 36918.21 922.97 o -1 3 0 48300.23 46772.64 1161.77 o 0 3 0 1076.81 960.38 51.18 o 1 3 0 458.10 464.98 26.37 o 2 3 0 1611.43 1588.32 71.84 o 3 3 0 39701.93 41113.07 1044.67 o 4 3 0 2192.91 1858.02 45.36 o 5 3 0 68.43 82.70 20.40 o 6 3 0 18909.53 18514.02 762.14 o 7 3 0 3684.25 3568.56 130.76 o 8 3 0 179.96 214.87 34.59 o 9 3 0 11571.73 11330.39 407.49 o 10 3 0 3798.18 4287.11 226.87 o 11 3 0 3.14 31.67 49.00 o -13 4 0 3162.72 3296.78 196.46 o -12 4 0 216.63 206.79 58.98 o -11 4 0 2439.09 2686.17 155.03 o -10 4 0 6731.76 7331.66 273.92 o -9 4 0 759.05 961.99 78.84 o -8 4 0 273.16 420.35 53.48 o -7 4 0 2251.50 2626.94 115.04 o -6 4 0 7976.09 8780.92 184.04 o -5 4 0 22201.44 21985.45 444.73 o -4 4 0 1916.26 1580.84 61.28 o -3 4 0 46514.81 44760.54 1123.45 o -2 4 0 65728.48 69768.84 1725.68 o -1 4 0 4148.01 3769.11 130.82 o 0 4 0 19705.48 20024.88 536.94 o 1 4 0 9720.46 8421.30 178.84 o 2 4 0 909.21 896.57 42.66 o 3 4 0 5131.03 5031.20 128.76 o 4 4 0 1026.67 811.35 46.88 o 5 4 0 7697.00 7787.86 342.89 o 6 4 0 507.50 528.34 46.30 o 7 4 0 208.14 200.95 41.20 o 8 4 0 8948.89 9295.41 232.33 o 9 4 0 4015.40 3859.54 207.82 o 10 4 0 97.49 26.16 39.82 o 11 4 0 4618.20 5001.69 266.00 o -13 5 0 47.67 19.51 41.20 o -12 5 0 1935.40 2217.17 147.23 o -11 5 0 9554.63 9053.21 329.92 o -10 5 0 449.60 437.67 65.07 o -9 5 0 887.03 989.99 81.71 o -8 5 0 12605.57 13021.76 396.94 o -7 5 0 134.29 281.26 25.85 o -6 5 0 1332.05 1441.98 51.64 o -5 5 0 2351.31 2291.99 88.93 o -3 5 0 38569.02 37358.53 954.07 o -2 5 0 6.67 140.92 26.62 o -1 5 0 11081.47 10646.23 311.90 o 0 5 0 23953.47 25501.42 683.59 o 1 5 0 256.17 241.48 29.55 o 2 5 0 5496.27 5367.77 136.24 o 3 5 0 12483.75 11722.30 255.06 o 4 5 0 331.59 279.14 32.69 o 5 5 0 1074.31 1105.86 225.95 o 6 5 0 9797.91 9742.83 234.61 o 7 5 0 309.91 327.44 61.16 o 8 5 0 789.02 681.01 57.25 o 9 5 0 25.05 23.75 36.49 o 10 5 0 3163.69 3246.63 204.72 o -13 6 0 1317.25 1213.53 118.66 o -12 6 0 6245.39 6405.25 270.71 o -11 6 0 139.51 170.18 49.46 o -10 6 0 1412.82 1542.99 107.87 o -9 6 0 13003.38 12331.51 391.89 o -8 6 0 1798.14 1881.51 108.44 o -7 6 0 4157.17 4336.54 112.50 o -6 6 0 11854.74 12352.85 251.73 o -5 6 0 16.62 33.97 21.34 o -4 6 0 2020.33 2049.40 98.00 o -3 6 0 3791.41 3663.31 140.57 o -2 6 0 1813.72 1812.09 91.80 o -1 6 0 6732.12 6120.43 211.49 o 1 6 0 11408.21 10916.59 350.69 o 2 6 0 22803.81 21739.92 545.94 o 3 6 0 1.31 29.63 17.72 o 4 6 0 4552.61 5016.43 144.65 o 5 6 0 21646.68 21376.28 581.23 o 6 6 0 404.66 477.55 47.86 o 7 6 0 1974.91 1714.27 84.21 o 8 6 0 3029.39 3049.87 120.93 o 9 6 0 594.18 591.79 97.89 o -12 7 0 601.80 646.41 87.21 o -11 7 0 4.41 21.00 31.90 o -10 7 0 6248.11 5891.49 237.20 o -9 7 0 0.46 36.38 30.75 o -8 7 0 1247.26 1402.07 94.44 o -7 7 0 12324.63 11896.47 250.25 o -6 7 0 1051.47 1006.35 79.64 o -5 7 0 1034.53 782.05 62.31 o -4 7 0 27665.75 27863.06 745.79 o -3 7 0 3700.41 3334.88 141.15 o -2 7 0 626.74 572.05 57.03 o -1 7 0 10025.08 9577.29 310.87 o 0 7 0 1208.19 1101.99 84.23 o 1 7 0 8148.02 8586.61 304.90 o 2 7 0 2138.42 2108.50 130.02 o 3 7 0 3408.25 3264.11 110.88 o 4 7 0 15192.94 14790.73 328.67 o 5 7 0 140.72 172.79 34.73 o 6 7 0 3395.37 3359.84 124.82 o 7 7 0 9047.56 9398.70 247.52 o 8 7 0 649.25 617.59 74.53 o 9 7 0 346.13 365.26 82.51 o -12 8 0 1137.67 992.40 102.02 o -11 8 0 1004.00 776.77 86.87 o -10 8 0 1194.20 1194.94 96.74 o -9 8 0 23.01 26.28 29.49 o -8 8 0 6816.30 7032.15 256.94 o -7 8 0 54.05 50.38 17.38 o -6 8 0 491.46 773.67 71.15 o -5 8 0 20425.47 19434.35 553.58 o -4 8 0 4988.90 4270.47 173.74 o -3 8 0 3122.44 3253.40 148.95 o -2 8 0 21952.91 21426.83 611.76 o -1 8 0 179.08 177.98 43.84 o 0 8 0 365.75 361.02 60.71 o 1 8 0 4529.87 4427.11 203.92 o 2 8 0 544.30 573.54 78.61 o 3 8 0 8174.98 8231.91 323.49 o 4 8 0 558.51 424.13 74.93 o 5 8 0 1205.84 1108.97 121.41 o 6 8 0 8313.78 7791.33 217.94 o 7 8 0 29.93 34.47 30.03 o 8 8 0 2791.04 2638.65 141.72 o -12 9 0 53.67 72.30 41.66 o -11 9 0 2509.67 2216.02 140.69 o -10 9 0 1827.34 1697.79 119.34 o -9 9 0 2147.90 1933.84 123.02 o -8 9 0 1661.87 1609.89 108.33 o -7 9 0 207.62 229.24 29.86 o -6 9 0 8350.01 8174.88 285.51 o -5 9 0 588.76 381.21 55.66 o -4 9 0 28.19 20.08 26.05 o -3 9 0 21707.10 23340.59 667.07 o -2 9 0 771.86 531.43 68.85 o -1 9 0 570.24 518.35 70.92 o 0 9 0 11049.82 11040.75 384.77 o 1 9 0 2386.25 1603.46 122.33 o 2 9 0 870.27 1006.40 106.38 o 3 9 0 13067.74 13164.97 463.38 o 4 9 0 494.86 454.66 83.08 o 5 9 0 526.83 579.77 98.46 o 6 9 0 661.66 647.44 99.26 o 7 9 0 117.83 113.61 53.82 o -11 10 0 3027.55 2734.14 161.46 o -10 10 0 135.94 84.46 41.89 o -9 10 0 5404.78 5392.31 230.20 o -8 10 0 3943.44 3623.49 175.80 o -7 10 0 450.00 525.58 70.34 o -6 10 0 2604.73 2673.43 143.79 o -5 10 0 4942.20 4570.21 198.41 o -4 10 0 6456.71 6471.92 252.12 o -3 10 0 217.63 312.71 58.52 o -2 10 0 214.58 180.85 49.11 o -1 10 0 11251.09 11153.56 393.49 o 0 10 0 2507.41 2322.74 150.90 o 1 10 0 357.24 323.61 72.07 o 2 10 0 11145.51 10310.00 396.13 o 3 10 0 2869.67 2806.43 181.54 o 4 10 0 26.74 51.52 43.95 o 5 10 0 4380.77 3982.09 229.97 o 6 10 0 427.45 734.54 113.38 o -11 11 0 31.91 18.13 34.77 o -10 11 0 3049.54 3129.24 173.28 o -9 11 0 2164.85 1924.78 130.13 o -8 11 0 4.63 5.16 30.30 o -7 11 0 3920.74 3578.96 179.93 o -6 11 0 8674.24 7477.05 287.23 o -5 11 0 8.32 -8.84 26.74 o -4 11 0 1917.67 1871.53 126.46 o -3 11 0 7002.72 6935.87 283.44 o -2 11 0 3417.57 3705.53 195.89 o -1 11 0 32.55 10.67 33.05 o 0 11 0 175.12 215.28 64.26 o 1 11 0 10295.01 10825.93 417.36 o 2 11 0 1693.35 1730.27 145.51 o 3 11 0 150.82 104.66 53.36 o 4 11 0 6980.30 6301.62 308.92 o 5 11 0 1966.90 1809.91 157.90 o -10 12 0 582.00 506.99 82.16 o -9 12 0 992.34 891.99 97.31 o -8 12 0 2720.35 2779.70 164.33 o -7 12 0 5593.89 5248.87 236.39 o -6 12 0 549.38 425.05 73.79 o -5 12 0 4196.56 4481.96 218.15 o -4 12 0 5117.09 5514.87 250.05 o -3 12 0 80.31 20.77 33.51 o -2 12 0 754.35 744.99 99.03 o -1 12 0 3623.86 3865.50 218.49 o 0 12 0 4884.69 4774.59 251.43 o 1 12 0 6.90 -19.97 32.25 o 2 12 0 451.45 474.17 94.56 o 3 12 0 3643.52 3738.81 233.53 o -9 13 0 75.08 25.93 40.97 o -8 13 0 731.90 787.67 100.07 o -7 13 0 34.74 10.21 34.89 o -6 13 0 1792.44 1727.63 135.41 o -5 13 0 3227.47 3029.98 182.23 o -4 13 0 1.37 15.72 39.93 o -3 13 0 2817.97 3235.50 200.82 o -2 13 0 8253.13 7604.78 334.62 o -1 13 0 139.80 140.12 58.87 o 0 13 0 2235.56 2224.40 173.74 o 1 13 0 2386.48 2253.78 179.48 o -6 14 0 627.07 644.58 99.61 o -5 14 0 517.40 532.58 94.79 o -4 14 0 1098.08 1227.53 131.39 o -3 14 0 3256.13 3503.34 218.49 o -2 14 0 95.16 91.92 58.41 o -1 14 0 2989.79 3148.63 217.12 o 1 -14 1 4772.61 4945.00 276.33 o 2 -14 1 2309.94 1971.37 162.84 o 3 -14 1 51.17 14.57 46.25 o 4 -14 1 2827.81 2868.06 191.07 o 5 -14 1 635.40 476.35 89.05 o 6 -14 1 15.83 78.26 50.15 o -2 -13 1 573.60 593.05 110.62 o -1 -13 1 1748.66 1647.07 158.82 o 0 -13 1 2457.16 2014.17 166.28 o 1 -13 1 182.83 184.87 68.51 o 2 -13 1 175.39 182.69 65.07 o 3 -13 1 4036.58 3592.85 209.08 o 4 -13 1 937.85 1033.94 114.75 o 5 -13 1 53.88 53.13 40.39 o 6 -13 1 3310.41 3226.66 188.31 o 7 -13 1 1939.25 1894.25 140.23 o 8 -13 1 306.29 167.31 59.10 o -2 -12 1 6047.95 6037.57 301.12 o -1 -12 1 133.41 110.16 55.54 o 0 -12 1 986.42 729.72 104.08 o 1 -12 1 2581.27 2326.65 165.02 o 2 -12 1 3860.27 3789.99 208.97 o 3 -12 1 852.15 647.79 91.80 o 4 -12 1 116.81 138.62 51.07 o 5 -12 1 3672.85 3717.35 194.05 o 6 -12 1 2225.98 2101.61 140.92 o 7 -12 1 198.72 206.67 56.46 o 8 -12 1 4503.17 4292.85 211.49 o 9 -12 1 1122.30 932.72 100.41 o 10 -12 1 178.66 172.02 54.74 o -5 -11 1 70.80 41.08 47.85 o -4 -11 1 2555.42 2390.45 176.26 o -3 -11 1 8421.73 8111.42 354.25 o -2 -11 1 109.93 105.00 51.41 o -1 -11 1 4648.48 4878.55 247.87 o 0 -11 1 11810.73 11454.79 422.53 o 1 -11 1 1.19 -14.46 26.74 o 2 -11 1 176.33 108.67 44.87 o 3 -11 1 1954.92 2003.73 137.13 o 4 -11 1 2961.04 2680.09 155.61 o 5 -11 1 314.40 253.26 57.61 o 6 -11 1 1021.09 1023.95 95.93 o 7 -11 1 4348.55 4090.42 197.49 o 8 -11 1 2072.21 1872.56 126.92 o 9 -11 1 6.68 4.59 31.21 o 10 -11 1 4324.09 4009.18 203.12 o 11 -11 1 2030.50 1967.58 141.84 o -6 -10 1 1568.01 1801.41 152.16 o -5 -10 1 97.70 29.03 42.11 o -4 -10 1 1529.51 1498.35 140.57 o -3 -10 1 741.55 820.84 105.57 o -1 -10 1 5141.88 4129.44 215.39 o 0 -10 1 48.08 40.74 38.44 o 1 -10 1 4866.18 4889.46 224.69 o 2 -10 1 9815.89 9468.16 341.74 o 3 -10 1 229.87 255.33 55.54 o 4 -10 1 2222.24 1933.96 121.64 o 5 -10 1 5898.28 5109.56 214.59 o 6 -10 1 926.94 1126.09 91.00 o 7 -10 1 658.74 591.67 73.44 o 8 -10 1 1895.60 1856.38 121.52 o 9 -10 1 3421.53 3421.29 175.12 o 10 -10 1 2178.06 1971.02 132.77 o 11 -10 1 12.35 22.15 34.20 o -7 -9 1 4676.30 4333.66 159.19 o -6 -9 1 1114.09 1043.49 77.04 o -5 -9 1 101.95 62.59 24.59 o -4 -9 1 7276.67 6738.95 297.67 o -3 -9 1 228.29 141.49 54.28 o -2 -9 1 6534.14 6243.67 270.82 o -1 -9 1 56.85 70.23 37.75 o 0 -9 1 1716.48 1551.25 114.18 o 1 -9 1 10113.81 9979.16 347.48 o 2 -9 1 82.95 174.08 45.10 o 3 -9 1 4198.71 4059.09 180.51 o 4 -9 1 17656.12 15515.71 470.95 o 5 -9 1 170.03 196.34 44.30 o 6 -9 1 621.78 633.79 69.54 o 7 -9 1 7777.11 7549.46 274.26 o 8 -9 1 113.60 105.00 40.05 o 9 -9 1 753.95 685.66 78.84 o 10 -9 1 824.40 1015.58 96.62 o 11 -9 1 2342.31 2555.24 155.95 o 12 -9 1 1539.59 1447.40 119.00 o -8 -8 1 6368.42 6431.56 201.22 o -7 -8 1 1482.73 1344.82 84.97 o -6 -8 1 1870.71 1883.18 94.47 o -5 -8 1 18209.45 17809.21 613.94 o -4 -8 1 5026.38 5276.41 134.30 o -3 -8 1 89.98 44.18 22.24 o -2 -8 1 10877.52 11169.97 389.82 o -1 -8 1 175.34 290.56 56.92 o 0 -8 1 2545.28 3000.48 153.31 o 1 -8 1 226.67 243.39 47.51 o 2 -8 1 1934.05 1773.30 105.34 o 3 -8 1 17916.69 18576.56 536.25 o 4 -8 1 480.02 391.20 52.44 o 5 -8 1 1808.27 1992.83 110.39 o 6 -8 1 10209.25 8778.48 295.61 o 7 -8 1 88.13 71.75 27.08 o 8 -8 1 224.88 181.20 44.18 o 9 -8 1 7949.81 7426.91 278.74 o 10 -8 1 287.77 317.41 62.20 o 11 -8 1 130.70 127.38 47.97 o 12 -8 1 1151.23 1184.84 111.31 o -9 -7 1 2534.23 2623.03 133.98 o -8 -7 1 423.55 402.52 64.84 o -7 -7 1 29.28 40.39 26.65 o -6 -7 1 12521.72 12400.85 296.33 o -5 -7 1 2999.75 2728.12 132.71 o -4 -7 1 39.29 30.99 21.66 o -3 -7 1 11914.19 12525.51 425.85 o -2 -7 1 3758.33 3859.41 174.48 o -1 -7 1 21.39 64.78 20.44 o 0 -7 1 9002.86 9352.71 313.39 o 1 -7 1 457.52 416.79 52.56 o 2 -7 1 3375.28 2939.78 132.20 o 3 -7 1 10327.06 10687.54 329.69 o 4 -7 1 23.47 130.02 31.44 o 5 -7 1 7547.02 7550.38 252.57 o 6 -7 1 1718.22 1525.15 58.07 o 7 -7 1 2164.90 2587.29 99.55 o 8 -7 1 16405.16 15982.08 479.33 o 9 -7 1 653.25 678.08 73.67 o 10 -7 1 473.22 525.23 71.84 o 11 -7 1 5152.18 4985.05 222.74 o 12 -7 1 183.64 225.26 59.21 o -10 -6 1 107.65 30.75 46.13 o -9 -6 1 857.86 956.98 72.15 o -8 -6 1 2831.09 2680.30 111.41 o -7 -6 1 1381.67 1319.40 175.80 o -6 -6 1 2.08 14.96 22.66 o -5 -6 1 96.42 95.40 31.44 o -4 -6 1 21195.86 20138.19 413.92 o -3 -6 1 4323.26 3714.68 115.28 o -2 -6 1 429.99 403.37 37.07 o -1 -6 1 20703.51 21508.46 422.98 o 0 -6 1 9044.88 9633.52 307.89 o 1 -6 1 2778.88 3142.66 132.43 o 2 -6 1 7763.85 6709.81 220.79 o 4 -6 1 845.47 655.59 52.90 o 5 -6 1 2249.41 2112.86 103.62 o 6 -6 1 175.63 159.48 20.42 o 7 -6 1 8351.25 8736.65 237.71 o 8 -6 1 769.45 658.12 66.90 o 9 -6 1 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