# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 11089 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 164.31 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.7996 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5035 _cell_length_b 10.7413 _cell_length_c 11.8625 _cell_angle_alpha 114.009 _cell_angle_beta 109.735 _cell_angle_gamma 92.857 _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 0 816.28 900.74 17.54 o 2 0 0 14590.13 14879.64 191.30 o 3 0 0 366.21 368.34 12.44 o 4 0 0 12131.44 11999.14 161.68 o 5 0 0 1.71 -0.99 5.91 o 6 0 0 5612.62 5413.96 85.80 o 7 0 0 600.33 691.40 32.06 o 8 0 0 141.98 120.87 18.63 o 9 0 0 58.06 77.84 26.89 o 10 0 0 5132.52 5463.04 207.16 o -11 1 0 160.27 220.59 35.53 o -10 1 0 3481.65 3625.76 113.34 o -9 1 0 78.41 61.24 29.64 o -8 1 0 1722.58 1835.05 54.48 o -7 1 0 2919.83 2901.43 76.37 o -6 1 0 13573.25 14080.29 193.71 o -5 1 0 5.80 12.75 6.57 o -4 1 0 5953.82 6224.04 103.17 o -3 1 0 12101.49 12386.68 163.16 o -2 1 0 14956.56 15620.19 200.24 o -1 1 0 290.26 247.83 9.08 o 0 1 0 26997.51 27075.30 342.87 o 1 1 0 2113.96 1999.77 30.15 o 2 1 0 1957.11 1885.70 30.95 o 3 1 0 3666.66 3994.82 68.86 o 4 1 0 7657.34 7687.15 108.93 o 5 1 0 542.44 509.63 18.09 o 6 1 0 1541.61 1578.80 45.35 o 7 1 0 195.88 196.80 20.18 o 8 1 0 979.33 1002.30 41.10 o 9 1 0 924.04 983.63 61.29 o 10 1 0 1753.74 1612.83 73.93 o -11 2 0 199.04 237.78 36.38 o -10 2 0 1122.16 1144.13 78.60 o -9 2 0 454.05 435.59 36.98 o -8 2 0 5179.51 4956.93 127.70 o -7 2 0 1322.20 1338.14 36.35 o -6 2 0 4899.70 4848.86 92.31 o -5 2 0 14.88 9.16 6.58 o -4 2 0 8374.77 8254.17 115.19 o -3 2 0 8006.76 8328.23 113.17 o -2 2 0 10894.10 10977.55 144.40 o -1 2 0 1412.55 1336.49 23.25 o 0 2 0 582.30 565.44 15.17 o 1 2 0 168.67 163.14 10.60 o 2 2 0 7512.12 7730.33 106.19 o 3 2 0 263.22 267.95 12.65 o 4 2 0 543.40 595.67 22.25 o 5 2 0 1705.17 1739.49 37.08 o 6 2 0 2824.29 2767.74 65.50 o 7 2 0 496.89 530.26 48.32 o 8 2 0 734.60 737.89 44.13 o 9 2 0 1665.69 1523.19 103.70 o 10 2 0 336.55 275.07 37.94 o -11 3 0 606.21 641.00 51.14 o -10 3 0 1400.57 1493.92 95.22 o -9 3 0 163.65 129.47 35.37 o -8 3 0 5397.55 4992.12 128.61 o -7 3 0 963.27 990.33 35.59 o -6 3 0 2010.17 2063.74 42.37 o -5 3 0 7.56 16.32 7.11 o -4 3 0 7323.49 7320.95 104.25 o -3 3 0 210.28 222.86 9.80 o -2 3 0 5191.58 5084.28 72.84 o -1 3 0 111.36 131.44 13.81 o 0 3 0 5428.77 5337.25 78.62 o 1 3 0 4511.27 4612.80 69.94 o 2 3 0 4485.98 4489.13 68.97 o 3 3 0 113.04 130.49 11.39 o 4 3 0 1046.69 1052.06 27.39 o 5 3 0 1553.22 1498.01 43.38 o 6 3 0 2180.35 2285.09 59.42 o 7 3 0 1963.27 1964.09 78.62 o 8 3 0 80.72 132.30 37.44 o 9 3 0 257.39 308.31 39.24 o -11 4 0 1301.96 1449.49 74.54 o -10 4 0 911.91 932.87 56.17 o -9 4 0 161.06 192.48 29.32 o -8 4 0 1195.75 1172.99 48.41 o -7 4 0 1229.37 1212.59 41.12 o -6 4 0 3549.36 3613.27 77.06 o -5 4 0 4.70 4.80 9.06 o -4 4 0 1986.72 1983.61 48.11 o -3 4 0 148.08 137.84 14.17 o -2 4 0 7968.71 7939.00 100.16 o -1 4 0 375.60 361.47 16.47 o 0 4 0 3218.78 3103.81 53.96 o 1 4 0 5050.40 5078.51 94.68 o 2 4 0 1174.13 1076.97 27.82 o 3 4 0 282.06 293.37 16.52 o 4 4 0 8516.62 8677.49 143.10 o 5 4 0 4623.20 4425.08 91.20 o 6 4 0 916.89 970.18 55.03 o 7 4 0 2632.89 2474.65 88.09 o 8 4 0 2664.72 2858.43 100.72 o 9 4 0 673.08 697.13 53.89 o -10 5 0 348.94 373.20 44.95 o -9 5 0 738.30 646.41 45.35 o -8 5 0 1480.19 1473.58 49.47 o -7 5 0 488.41 523.58 29.11 o -6 5 0 6870.02 6603.66 124.71 o -5 5 0 360.72 393.76 29.52 o -4 5 0 161.90 147.90 16.75 o -3 5 0 115.38 119.73 9.24 o -2 5 0 18598.49 18161.47 242.39 o -1 5 0 311.09 249.03 16.54 o 0 5 0 4087.55 4242.79 71.35 o 1 5 0 526.03 488.76 21.79 o 2 5 0 5619.01 5881.17 102.13 o 3 5 0 1800.10 1777.46 43.15 o 4 5 0 9440.40 9765.94 169.36 o 5 5 0 5341.16 5539.66 142.51 o 6 5 0 130.83 75.20 23.20 o 7 5 0 1719.54 1690.23 73.78 o 8 5 0 4401.00 4385.30 135.92 o -10 6 0 271.31 243.79 37.26 o -9 6 0 710.55 671.34 37.68 o -8 6 0 4820.96 4678.97 162.86 o -7 6 0 1259.15 1324.25 66.28 o -6 6 0 4035.72 3788.56 86.13 o -5 6 0 6.57 9.57 13.34 o -4 6 0 1329.16 1400.23 54.79 o -3 6 0 35.77 61.84 18.47 o -2 6 0 14141.32 13524.07 189.18 o -1 6 0 1479.08 1427.40 46.52 o 0 6 0 4255.04 4272.65 75.05 o 1 6 0 452.24 417.42 26.17 o 2 6 0 7023.76 6796.18 168.46 o 3 6 0 3344.72 3430.39 92.46 o 4 6 0 2624.17 2779.28 90.23 o 5 6 0 810.18 864.70 50.96 o 6 6 0 350.58 381.04 52.13 o 7 6 0 335.77 348.04 41.49 o 8 6 0 2332.81 2360.02 131.52 o -10 7 0 1994.00 1883.69 84.59 o -9 7 0 602.66 612.78 38.47 o -8 7 0 4053.48 3967.82 178.71 o -7 7 0 1244.60 1250.64 48.68 o -6 7 0 2011.91 2059.80 61.74 o -5 7 0 775.25 758.77 31.77 o -4 7 0 6250.66 6108.23 121.69 o -3 7 0 192.19 174.96 22.12 o -2 7 0 2545.40 2473.43 75.38 o -1 7 0 2345.50 2338.76 52.62 o 0 7 0 6081.96 6148.10 102.35 o 1 7 0 22.89 -8.99 12.67 o 2 7 0 3601.26 3599.03 83.77 o 3 7 0 3187.44 3044.08 96.04 o 4 7 0 1176.36 1194.17 58.84 o 5 7 0 80.56 67.92 24.41 o 6 7 0 1143.05 1096.53 63.86 o 7 7 0 488.89 438.87 69.41 o -9 8 0 7.76 7.53 27.79 o -8 8 0 3245.82 3090.37 85.86 o -7 8 0 164.58 178.37 22.95 o -6 8 0 4554.50 4720.09 107.74 o -5 8 0 35.72 30.22 18.47 o -4 8 0 5622.03 5624.68 168.73 o -3 8 0 21.04 5.18 17.83 o -2 8 0 836.26 915.80 42.84 o -1 8 0 754.34 816.53 43.98 o 0 8 0 4042.01 4048.17 116.45 o 1 8 0 1102.55 1116.56 44.53 o 2 8 0 1173.01 1145.86 45.57 o 3 8 0 1048.56 1000.09 76.35 o 4 8 0 1896.61 1979.09 81.15 o 5 8 0 956.92 984.39 61.60 o 6 8 0 987.56 952.99 63.49 o -9 9 0 18.10 28.24 25.17 o -8 9 0 3089.89 3266.93 92.61 o -7 9 0 0.55 -3.21 17.83 o -6 9 0 1499.73 1436.74 57.38 o -5 9 0 261.02 274.28 30.59 o -4 9 0 3667.07 3869.15 131.99 o -3 9 0 696.95 673.73 39.90 o -2 9 0 4514.75 4460.00 103.22 o -1 9 0 322.74 319.09 28.91 o 0 9 0 1440.54 1404.93 64.64 o 1 9 0 29.92 17.86 17.45 o 2 9 0 2605.41 2662.45 180.52 o 3 9 0 388.54 339.21 68.65 o 4 9 0 396.69 412.51 44.44 o 5 9 0 2127.41 1971.16 112.19 o -8 10 0 3073.39 3008.97 145.55 o -7 10 0 61.37 45.22 41.79 o -6 10 0 59.82 52.02 24.05 o -5 10 0 155.77 137.26 42.93 o -4 10 0 4039.05 4219.15 106.54 o -3 10 0 67.11 44.57 26.81 o -2 10 0 1561.87 1610.69 73.70 o -1 10 0 703.23 730.94 51.27 o 0 10 0 255.27 256.00 35.44 o 1 10 0 313.12 423.27 43.08 o 2 10 0 3460.44 3606.16 120.86 o 3 10 0 1862.78 1833.23 82.49 o 4 10 0 21.62 14.77 28.23 o -7 11 0 0.94 17.58 28.59 o -6 11 0 214.19 212.03 40.27 o -5 11 0 19.46 23.11 23.95 o -4 11 0 2155.77 2266.98 77.52 o -3 11 0 1942.10 2031.06 89.03 o -2 11 0 153.65 173.25 40.18 o -1 11 0 3.46 11.27 23.90 o 0 11 0 574.75 570.40 50.13 o 1 11 0 1566.57 1822.31 120.12 o 2 11 0 1028.35 1025.20 93.30 o -4 12 0 485.91 522.10 72.17 o -3 12 0 1919.96 1998.25 90.00 o -2 12 0 965.94 909.35 70.69 o -1 12 0 66.42 116.97 33.19 o -1 -12 1 1041.70 1080.33 98.14 o 0 -12 1 2458.61 2418.30 97.74 o 1 -12 1 8.17 21.91 26.41 o 2 -12 1 1244.36 1313.19 73.12 o 3 -12 1 1288.06 1512.79 81.29 o 4 -12 1 2815.17 3098.47 118.89 o 5 -12 1 123.33 107.17 57.51 o -3 -11 1 955.57 923.33 61.98 o -2 -11 1 2535.78 2691.74 150.79 o -1 -11 1 1229.50 1294.09 92.14 o 0 -11 1 1459.02 1499.49 147.97 o 1 -11 1 370.04 379.88 48.02 o 2 -11 1 1510.49 1684.51 78.68 o 3 -11 1 316.49 310.99 43.13 o 4 -11 1 2463.25 2770.32 85.59 o 5 -11 1 184.39 225.63 57.34 o 6 -11 1 269.89 281.37 49.36 o 7 -11 1 45.57 12.31 24.09 o -5 -10 1 1397.51 1421.70 155.39 o -4 -10 1 727.08 658.56 71.32 o -3 -10 1 874.24 944.14 97.84 o -2 -10 1 1943.82 2030.62 113.79 o -1 -10 1 639.16 715.85 51.09 o 0 -10 1 2170.63 2119.44 84.71 o 1 -10 1 480.90 521.44 45.60 o 2 -10 1 682.80 773.73 55.65 o 3 -10 1 124.56 117.76 29.13 o 4 -10 1 2185.41 2205.42 71.66 o 5 -10 1 338.42 318.57 32.65 o 6 -10 1 1417.15 1407.71 72.44 o 7 -10 1 332.66 359.05 36.54 o 8 -10 1 956.16 1029.03 64.06 o -6 -9 1 1009.08 973.33 66.45 o -5 -9 1 1154.16 1174.72 68.17 o -4 -9 1 542.47 466.91 44.24 o -3 -9 1 1471.82 1468.47 68.96 o -2 -9 1 360.35 432.66 32.49 o -1 -9 1 155.52 176.67 23.55 o 0 -9 1 3296.78 3251.47 104.23 o 1 -9 1 398.59 450.13 33.34 o 2 -9 1 720.13 807.33 58.41 o 3 -9 1 297.35 332.09 30.62 o 4 -9 1 7762.64 7824.89 155.11 o 5 -9 1 30.68 31.68 18.80 o 6 -9 1 3184.60 3008.29 147.42 o 7 -9 1 67.32 48.63 23.93 o 8 -9 1 904.91 896.58 76.48 o 9 -9 1 350.24 322.58 34.58 o -7 -8 1 1395.61 1419.34 76.74 o -6 -8 1 1078.23 985.54 62.66 o -5 -8 1 228.96 234.98 37.57 o -4 -8 1 756.87 715.47 52.27 o -3 -8 1 2214.54 2021.11 67.03 o -2 -8 1 1340.85 1272.95 47.60 o -1 -8 1 5.29 -15.10 15.10 o 0 -8 1 2663.70 2669.23 73.20 o 1 -8 1 33.54 43.77 19.31 o 2 -8 1 1351.51 1369.19 50.31 o 3 -8 1 1.88 -6.82 15.56 o 4 -8 1 6916.41 6871.25 136.47 o 5 -8 1 2189.11 2144.50 65.09 o 6 -8 1 2058.52 2020.83 63.46 o 7 -8 1 24.67 20.06 17.68 o 8 -8 1 1810.03 1907.84 65.41 o 9 -8 1 786.63 839.32 63.26 o -8 -7 1 607.14 601.05 53.96 o -7 -7 1 827.08 691.96 54.24 o -6 -7 1 734.72 650.50 48.98 o -5 -7 1 325.04 328.38 36.13 o -4 -7 1 2202.53 2297.60 82.96 o -3 -7 1 636.02 680.69 35.85 o -2 -7 1 6700.21 6457.10 150.42 o -1 -7 1 1158.20 1135.03 35.39 o 0 -7 1 2116.75 2067.81 68.10 o 1 -7 1 59.07 72.55 13.82 o 2 -7 1 6942.52 6740.10 133.90 o 3 -7 1 117.93 108.56 19.21 o 4 -7 1 4487.24 4501.83 97.03 o 5 -7 1 1446.20 1454.74 50.26 o 6 -7 1 3936.68 3906.85 91.06 o 7 -7 1 253.59 286.56 37.71 o 8 -7 1 3142.83 3004.41 149.46 o 9 -7 1 684.14 619.82 49.41 o 10 -7 1 848.17 840.26 58.60 o -8 -6 1 4390.40 4415.99 139.01 o -7 -6 1 228.54 204.27 48.84 o -6 -6 1 860.85 812.36 50.93 o -5 -6 1 8.26 26.30 19.23 o -4 -6 1 8312.25 8290.63 153.33 o -3 -6 1 7.76 27.79 14.20 o -2 -6 1 11238.27 10943.49 174.93 o -1 -6 1 72.70 108.81 13.67 o 0 -6 1 5573.04 5649.47 90.91 o 1 -6 1 2135.15 2281.26 46.53 o 2 -6 1 19498.25 18864.23 317.83 o 3 -6 1 245.15 280.02 22.42 o 4 -6 1 3937.77 3835.81 82.94 o 5 -6 1 709.38 666.52 32.59 o 6 -6 1 5371.19 5168.47 106.52 o 7 -6 1 10.82 3.89 13.21 o 8 -6 1 3367.53 3230.36 116.63 o 9 -6 1 139.32 74.95 25.44 o 10 -6 1 564.07 459.76 45.86 o -9 -5 1 409.78 472.67 47.49 o -8 -5 1 5774.63 5954.96 163.37 o -7 -5 1 586.86 518.62 59.81 o -6 -5 1 2718.31 2658.36 121.89 o -5 -5 1 1460.71 1447.84 59.74 o -4 -5 1 5592.60 5315.66 106.12 o -3 -5 1 113.11 96.09 17.27 o -2 -5 1 5992.06 5570.62 87.71 o -1 -5 1 2643.68 2600.10 49.58 o 0 -5 1 6687.66 6474.04 98.37 o 1 -5 1 1312.13 1396.38 31.60 o 2 -5 1 14351.63 13989.14 189.21 o 3 -5 1 518.55 501.13 49.31 o 4 -5 1 2919.52 3012.46 66.84 o 5 -5 1 19.70 12.25 12.69 o 6 -5 1 1555.38 1569.48 65.90 o 7 -5 1 295.18 314.79 24.22 o 8 -5 1 3641.99 3596.65 145.20 o 9 -5 1 91.23 117.33 26.88 o 10 -5 1 1100.59 1081.06 92.39 o -9 -4 1 234.76 280.52 83.33 o -8 -4 1 2905.71 2832.89 97.00 o -7 -4 1 735.92 785.52 70.00 o -6 -4 1 5474.40 5264.57 134.57 o -5 -4 1 3724.82 3694.25 65.81 o -4 -4 1 2236.12 2188.20 43.93 o -3 -4 1 2499.23 2581.10 47.25 o -2 -4 1 10064.05 9870.21 137.76 o -1 -4 1 5193.65 5132.55 78.50 o 0 -4 1 841.35 812.54 22.22 o 1 -4 1 402.72 422.64 15.18 o 2 -4 1 8775.09 8542.69 141.30 o 3 -4 1 178.17 219.59 16.76 o 4 -4 1 7601.00 7711.04 132.97 o 5 -4 1 159.89 173.83 16.41 o 6 -4 1 673.12 690.56 31.16 o 7 -4 1 167.98 154.23 18.23 o 8 -4 1 5217.30 5133.63 134.65 o 9 -4 1 1085.64 960.49 53.88 o 10 -4 1 119.79 142.62 30.22 o -10 -3 1 606.29 636.09 51.85 o -9 -3 1 2241.79 2352.05 139.86 o -8 -3 1 2659.77 2691.55 91.43 o -7 -3 1 74.11 99.69 23.42 o -6 -3 1 3215.17 3213.01 78.43 o -5 -3 1 3198.34 3372.68 59.48 o -4 -3 1 5261.41 5314.87 95.34 o -3 -3 1 35.27 29.19 6.87 o -2 -3 1 14414.45 14739.38 194.67 o -1 -3 1 141.80 103.08 9.11 o 0 -3 1 1206.54 1065.30 23.13 o 1 -3 1 4756.34 4769.39 77.31 o 2 -3 1 9516.11 9557.17 152.52 o 3 -3 1 2449.02 2413.27 40.12 o 4 -3 1 2148.59 2078.13 38.12 o 5 -3 1 102.43 130.44 11.57 o 6 -3 1 1135.59 1021.33 29.19 o 7 -3 1 1480.03 1470.22 44.05 o 8 -3 1 2201.12 2284.38 78.88 o 9 -3 1 3373.84 3321.91 104.71 o 10 -3 1 9.33 25.28 21.93 o -10 -2 1 2422.36 2498.69 94.41 o -9 -2 1 2354.30 2270.89 127.84 o -8 -2 1 1385.39 1457.07 48.93 o -7 -2 1 12.03 3.30 11.52 o -6 -2 1 1287.60 1412.05 34.44 o -5 -2 1 4706.10 4483.16 72.04 o -4 -2 1 8776.91 9276.99 129.34 o -3 -2 1 107.54 107.46 8.27 o -2 -2 1 23.29 29.51 5.27 o -1 -2 1 293.05 250.29 10.35 o 0 -2 1 7915.86 7810.57 103.52 o 1 -2 1 11.65 8.29 4.68 o 2 -2 1 3412.23 3425.51 50.65 o 3 -2 1 12535.92 12823.34 169.25 o 4 -2 1 2439.43 2567.23 44.43 o 5 -2 1 29.95 38.08 7.90 o 6 -2 1 6540.64 6950.11 105.55 o 7 -2 1 4783.86 4787.78 101.51 o 8 -2 1 390.94 460.65 40.84 o 9 -2 1 2961.81 3115.73 100.45 o 10 -2 1 1616.30 1596.81 72.95 o -11 -1 1 1041.88 946.75 82.03 o -10 -1 1 3068.52 3120.03 105.10 o -9 -1 1 865.28 820.73 65.48 o -8 -1 1 280.87 252.65 23.36 o -7 -1 1 270.23 249.30 21.08 o -6 -1 1 5228.44 5247.12 83.84 o -5 -1 1 981.96 1120.76 27.84 o -4 -1 1 22630.15 23139.93 268.05 o -3 -1 1 286.27 259.66 10.98 o -2 -1 1 7176.66 7062.77 94.51 o -1 -1 1 144.36 181.98 7.99 o 0 -1 1 17810.99 18632.42 236.34 o 1 -1 1 1503.85 1573.65 24.66 o 2 -1 1 95.46 86.19 6.99 o 3 -1 1 7869.02 7947.25 108.83 o 4 -1 1 6749.80 6793.61 111.90 o 5 -1 1 3458.56 3558.71 60.11 o 6 -1 1 10262.03 10251.38 173.86 o 7 -1 1 3728.34 3930.72 85.48 o 8 -1 1 1795.78 1717.94 53.98 o 9 -1 1 1644.06 1630.03 56.09 o 10 -1 1 3682.01 3983.36 201.74 o -11 0 1 445.88 505.22 63.36 o -10 0 1 3447.15 3486.82 108.28 o -9 0 1 117.70 79.69 18.49 o -8 0 1 1527.14 1570.97 49.63 o -7 0 1 2049.84 2097.96 45.61 o -6 0 1 5300.88 5561.27 87.42 o -5 0 1 490.49 553.77 18.52 o -4 0 1 13774.07 14696.20 194.52 o -3 0 1 3596.41 3901.40 57.43 o -2 0 1 4029.53 4243.25 58.83 o -1 0 1 752.03 772.72 13.34 o 0 0 1 12737.34 13525.35 199.95 o 1 0 1 621.88 544.43 24.18 o 2 0 1 10096.19 10605.10 139.81 o 3 0 1 397.88 441.68 14.07 o 4 0 1 5580.94 5662.95 110.44 o 5 0 1 2238.53 2088.20 40.22 o 6 0 1 9405.61 9385.90 163.79 o 7 0 1 804.21 796.28 35.02 o 8 0 1 2486.49 2468.21 105.96 o 9 0 1 1183.60 1096.68 47.79 o 10 0 1 1669.64 1743.67 80.52 o -11 1 1 83.75 49.93 25.31 o -10 1 1 1617.46 1576.77 96.76 o -9 1 1 2.05 3.05 16.27 o -8 1 1 4438.06 4458.00 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