# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' gemn in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 317.76 _exptl_crystal_F_000 1492.00 _reflns_d_resolution_high 0.8384 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 11.9060 _cell_length_b 14.7950 _cell_length_c 18.6611 _cell_angle_alpha 90.000 _cell_angle_beta 97.057 _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 15316.79 13943.61 356.59 o 4 0 0 60.38 834.66 44.48 o 6 0 0 23819.58 24194.24 630.39 o 8 0 0 7001.61 8159.31 245.20 o 10 0 0 700.50 581.42 70.46 o 12 0 0 1887.39 1998.24 120.92 o 14 0 0 140.12 308.74 108.58 o 1 1 0 16098.31 14362.60 209.63 o 3 1 0 2765.47 1995.58 39.77 o 5 1 0 7812.94 7258.26 356.59 o 7 1 0 570.34 502.65 40.49 o 9 1 0 2615.19 2515.69 76.82 o 11 1 0 1149.67 1162.11 69.80 o 13 1 0 34.14 56.95 73.54 o 0 2 0 613.31 534.88 17.94 o 2 2 0 8368.38 8072.93 345.30 o 4 2 0 2140.02 1927.34 59.41 o 6 2 0 91.22 117.04 30.03 o 8 2 0 590.02 586.29 43.85 o 10 2 0 2835.16 3015.34 419.48 o 12 2 0 676.49 830.20 72.67 o 14 2 0 317.18 635.13 111.67 o 1 3 0 16278.70 15234.83 298.56 o 3 3 0 13126.13 13020.50 319.95 o 5 3 0 522.10 633.52 25.33 o 7 3 0 1319.35 1271.63 37.29 o 9 3 0 214.15 145.18 51.02 o 11 3 0 468.53 474.16 113.07 o 13 3 0 356.31 441.25 100.36 o 0 4 0 33780.02 33610.40 847.37 o 2 4 0 16252.45 16045.03 356.59 o 4 4 0 235.32 285.43 24.55 o 6 4 0 2533.18 2542.45 95.92 o 8 4 0 1368.23 1498.71 62.23 o 10 4 0 1094.85 1175.60 63.89 o 12 4 0 104.27 322.39 89.52 o 1 5 0 12724.65 13510.13 202.27 o 3 5 0 9695.78 9884.69 151.58 o 5 5 0 734.56 779.75 27.59 o 7 5 0 2627.06 2512.91 48.92 o 9 5 0 686.34 694.71 150.35 o 11 5 0 115.54 123.16 78.68 o 13 5 0 155.35 542.55 129.14 o 0 6 0 76.33 150.82 24.86 o 2 6 0 946.75 1071.26 38.54 o 4 6 0 1677.48 1515.46 37.04 o 6 6 0 133.20 154.22 27.46 o 8 6 0 78.66 35.06 35.49 o 10 6 0 423.59 454.33 102.98 o 12 6 0 22.18 162.60 92.70 o 1 7 0 851.68 794.14 27.61 o 3 7 0 14.12 -39.93 39.93 o 5 7 0 3238.17 3155.61 54.83 o 7 7 0 2832.12 2625.37 147.82 o 9 7 0 458.54 415.09 84.85 o 11 7 0 100.63 78.87 90.27 o 0 8 0 451.54 399.54 60.46 o 2 8 0 6654.09 6608.09 95.08 o 4 8 0 13720.82 14349.22 192.79 o 6 8 0 277.72 283.09 59.61 o 8 8 0 495.05 470.22 85.97 o 10 8 0 757.86 603.85 102.79 o 12 8 0 57.98 68.03 112.88 o 1 9 0 201.15 191.84 21.56 o 3 9 0 1891.23 1923.58 65.92 o 5 9 0 49.07 95.05 32.18 o 7 9 0 105.75 71.20 34.63 o 9 9 0 600.69 943.24 131.01 o 11 9 0 2.44 91.76 104.10 o 0 10 0 3533.41 3213.74 81.39 o 2 10 0 920.38 843.94 41.95 o 4 10 0 56.00 49.60 31.69 o 6 10 0 1411.07 1322.23 55.44 o 8 10 0 336.30 475.27 99.61 o 10 10 0 45.96 224.08 121.29 o 1 11 0 711.21 719.79 58.35 o 3 11 0 473.05 539.49 45.67 o 5 11 0 1.45 -30.89 30.89 o 7 11 0 54.25 126.14 99.64 o 9 11 0 25.66 29.72 93.07 o 11 11 0 1.61 155.31 126.90 o 0 12 0 572.48 482.37 85.97 o 2 12 0 402.03 421.48 55.44 o 4 12 0 168.27 -13.76 41.42 o 6 12 0 156.84 50.87 41.20 o 8 12 0 0.51 -79.62 79.62 o 10 12 0 133.35 344.25 118.49 o 1 13 0 352.44 304.81 63.08 o 3 13 0 454.37 453.88 74.29 o 5 13 0 2.42 20.13 36.85 o 7 13 0 36.62 -172.87 172.87 o 9 13 0 7.18 -63.17 63.17 o 0 14 0 233.69 244.83 99.24 o 2 14 0 110.17 31.79 53.92 o 4 14 0 86.97 33.88 89.61 o 6 14 0 46.33 23.57 57.79 o 8 14 0 51.30 -83.35 83.35 o 1 15 0 22.75 11.09 80.55 o 3 15 0 40.37 -125.22 146.34 o 5 15 0 12.76 -47.79 47.79 o 7 15 0 0.22 119.98 121.67 o 0 16 0 277.75 133.25 106.90 o 2 16 0 3.53 -159.67 177.36 o 4 16 0 5.09 -179.70 179.70 o 1 17 0 0.52 -53.96 53.96 o 3 17 0 0.08 -136.43 136.43 o -13 1 1 89.71 10.02 71.95 o -11 1 1 732.49 688.77 96.44 o -9 1 1 188.66 253.97 43.60 o -7 1 1 48.65 24.34 28.93 o -5 1 1 6003.75 5649.85 130.05 o -3 1 1 29778.92 29705.78 434.85 o -1 1 1 20632.88 22048.55 377.91 o 1 1 1 7182.83 7473.03 110.65 o 3 1 1 421.19 454.89 27.01 o 5 1 1 219.12 168.92 33.92 o 7 1 1 374.38 401.98 75.78 o 9 1 1 1732.41 1534.74 61.68 o 11 1 1 798.24 698.97 56.30 o 13 1 1 139.22 351.55 72.76 o -14 2 1 22.50 266.16 72.17 o -12 2 1 286.78 169.31 49.22 o -10 2 1 5173.37 6093.07 337.15 o -8 2 1 4404.53 4424.54 275.48 o -6 2 1 2948.77 2929.76 54.30 o -4 2 1 1172.74 1290.90 41.25 o -2 2 1 8538.85 8812.85 208.57 o 0 2 1 25568.23 24368.09 516.90 o 2 2 1 19835.09 18444.07 350.57 o 4 2 1 107.92 99.42 29.60 o 6 2 1 3238.52 3252.19 78.65 o 8 2 1 44.41 13.45 31.58 o 10 2 1 1073.98 960.51 101.67 o 12 2 1 0.58 180.12 54.51 o -13 3 1 199.11 185.76 186.05 o -11 3 1 67.92 -51.46 72.42 o -9 3 1 116.62 53.99 36.87 o -7 3 1 301.31 277.81 92.31 o -5 3 1 11284.05 11637.76 221.42 o -3 3 1 16741.08 16431.56 327.09 o -1 3 1 9959.84 9863.52 172.78 o 1 3 1 8313.66 8622.02 190.54 o 3 3 1 4290.25 4067.82 91.61 o 5 3 1 2046.33 2338.38 84.71 o 7 3 1 22.86 -26.45 26.45 o 9 3 1 948.38 849.52 50.33 o 11 3 1 145.36 169.34 49.76 o 13 3 1 175.73 280.52 97.74 o -12 4 1 162.75 248.38 85.22 o -10 4 1 457.56 300.93 89.52 o -8 4 1 8.83 81.48 36.78 o -6 4 1 579.02 513.78 37.57 o -4 4 1 874.45 776.51 33.26 o -2 4 1 5641.35 5434.31 244.19 o 0 4 1 14445.62 13212.52 196.37 o 2 4 1 352.09 387.62 13.79 o 4 4 1 152.12 141.40 29.80 o 6 4 1 820.25 788.62 43.27 o 8 4 1 74.10 41.28 32.37 o 10 4 1 123.60 145.13 44.19 o 12 4 1 75.35 31.58 75.69 o -13 5 1 173.22 379.39 116.06 o -11 5 1 35.12 158.67 82.42 o -9 5 1 194.58 288.58 46.27 o -7 5 1 2483.40 2617.10 50.09 o -5 5 1 53.11 23.07 14.71 o -3 5 1 9.06 -35.75 49.39 o -1 5 1 25.80 42.01 12.23 o 1 5 1 12322.97 12169.90 182.59 o 3 5 1 3053.40 3047.92 109.18 o 5 5 1 2713.78 2611.36 52.12 o 7 5 1 897.47 827.34 34.19 o 9 5 1 4208.06 4287.84 108.46 o 11 5 1 239.77 415.46 100.17 o 13 5 1 55.22 613.75 148.95 o -12 6 1 57.80 5.05 74.57 o -10 6 1 152.23 220.72 76.63 o -8 6 1 2081.18 1997.91 69.56 o -6 6 1 295.09 180.32 21.07 o -4 6 1 2693.80 2655.36 97.73 o -2 6 1 14187.89 13812.59 209.34 o 0 6 1 11259.39 10548.96 183.55 o 2 6 1 3.40 -12.50 35.04 o 4 6 1 1075.39 1087.46 30.66 o 6 6 1 1249.03 1385.64 71.71 o 8 6 1 8.87 52.70 54.57 o 10 6 1 100.39 133.63 76.44 o 12 6 1 761.33 1197.04 147.46 o -13 7 1 108.51 320.52 120.55 o -11 7 1 703.30 761.77 112.13 o -9 7 1 534.43 652.25 96.62 o -7 7 1 106.27 82.37 65.43 o -5 7 1 1546.65 1649.68 39.22 o -3 7 1 6113.49 5907.29 90.04 o -1 7 1 12.33 18.17 16.18 o 1 7 1 2.43 57.20 14.77 o 3 7 1 2.55 271.03 125.77 o 5 7 1 14.68 -16.65 16.65 o 7 7 1 402.87 455.63 38.05 o 9 7 1 11.58 121.85 81.48 o 11 7 1 191.53 297.16 123.35 o -12 8 1 229.35 496.76 121.85 o -10 8 1 378.80 385.00 96.25 o -8 8 1 507.42 612.07 85.60 o -6 8 1 1856.49 1666.24 52.47 o -4 8 1 520.85 476.68 53.52 o -2 8 1 1117.70 905.50 43.19 o 0 8 1 6063.26 5426.88 91.11 o 2 8 1 2291.74 2262.23 45.21 o 4 8 1 187.30 91.58 31.22 o 6 8 1 4427.60 4716.27 200.35 o 8 8 1 642.06 586.09 87.47 o 10 8 1 12.92 95.13 80.55 o 12 8 1 207.30 782.33 139.98 o -11 9 1 18.89 42.05 85.60 o -9 9 1 83.06 265.39 94.38 o -7 9 1 10.55 -51.58 51.58 o -5 9 1 1759.36 1793.01 55.54 o -3 9 1 3614.94 3706.66 88.01 o -1 9 1 1881.53 1770.72 40.24 o 1 9 1 4167.02 3832.19 69.44 o 3 9 1 6630.44 7173.39 179.88 o 5 9 1 57.37 35.23 38.10 o 7 9 1 181.84 206.54 42.08 o 9 9 1 475.89 669.82 113.07 o 11 9 1 80.51 93.63 112.32 o -10 10 1 14.85 298.09 119.98 o -8 10 1 414.28 311.74 92.70 o -6 10 1 1036.74 881.54 53.99 o -4 10 1 523.29 531.66 43.21 o -2 10 1 709.00 654.28 37.87 o 0 10 1 119.45 218.06 29.93 o 2 10 1 1242.47 1036.32 77.37 o 4 10 1 622.92 639.74 40.34 o 6 10 1 58.41 61.22 38.08 o 8 10 1 381.94 338.09 86.16 o 10 10 1 297.23 690.38 144.09 o -11 11 1 35.30 462.93 141.48 o -9 11 1 338.02 605.15 129.33 o -7 11 1 434.11 475.70 47.73 o -5 11 1 2.42 66.57 45.69 o -3 11 1 343.28 264.16 35.41 o -1 11 1 432.41 494.84 54.55 o 1 11 1 119.87 77.69 32.17 o 3 11 1 293.91 283.78 79.84 o 5 11 1 663.89 754.46 52.87 o 7 11 1 4.31 24.25 93.40 o 9 11 1 18.41 -56.07 56.07 o -10 12 1 82.04 148.77 122.23 o -8 12 1 80.02 160.73 105.78 o -6 12 1 35.34 -32.72 32.72 o -4 12 1 402.45 413.63 45.21 o -2 12 1 488.52 559.77 61.84 o 0 12 1 263.01 155.74 90.46 o 2 12 1 111.53 -25.30 45.79 o 4 12 1 783.91 725.32 56.74 o 6 12 1 38.47 -37.27 37.27 o 8 12 1 73.98 -66.53 66.53 o 10 12 1 111.97 -94.01 94.01 o -9 13 1 174.84 60.18 99.80 o -7 13 1 136.77 23.73 43.16 o -5 13 1 205.23 258.35 70.75 o -3 13 1 207.67 213.80 57.38 o -1 13 1 309.58 220.60 55.21 o 1 13 1 346.89 375.44 63.21 o 3 13 1 473.50 531.80 64.63 o 5 13 1 445.28 458.32 99.32 o 7 13 1 447.70 611.72 132.47 o 9 13 1 90.31 -66.53 66.53 o -8 14 1 58.05 -73.82 73.82 o -6 14 1 373.65 481.75 170.91 o -4 14 1 230.38 312.43 67.65 o -2 14 1 60.68 93.03 60.51 o 0 14 1 724.82 542.45 68.65 o 2 14 1 636.59 730.05 70.49 o 4 14 1 247.45 351.01 132.41 o 6 14 1 31.95 -11.56 56.39 o 8 14 1 52.78 122.04 92.51 o -7 15 1 56.21 -81.86 81.86 o -5 15 1 234.29 -75.98 176.61 o -3 15 1 341.72 350.96 73.34 o -1 15 1 275.46 359.25 79.15 o 1 15 1 274.52 379.24 124.47 o 3 15 1 44.74 168.90 95.22 o 5 15 1 117.38 2.80 69.24 o 7 15 1 46.56 67.09 112.32 o -4 16 1 168.44 -19.44 98.40 o -2 16 1 156.12 63.39 64.21 o 0 16 1 368.79 508.83 89.71 o 2 16 1 64.01 -65.01 154.65 o 4 16 1 145.11 98.08 72.19 o -3 17 1 44.65 -58.00 58.00 o -1 17 1 168.40 72.05 74.63 o 1 17 1 99.86 104.41 70.96 o 3 17 1 45.24 -53.45 168.30 o -14 0 2 4.41 227.45 96.62 o -12 0 2 1.17 -54.39 54.39 o -10 0 2 17.15 88.40 60.37 o -8 0 2 1123.52 1045.10 76.81 o -6 0 2 5086.36 4613.61 144.47 o -4 0 2 100972.56 107663.95 2710.30 o -2 0 2 23127.54 22540.06 573.76 o 0 0 2 9.55 51.77 10.65 o 2 0 2 7529.16 7781.42 204.27 o 4 0 2 3403.20 3230.42 98.30 o 6 0 2 160.10 222.96 39.06 o 8 0 2 175.76 255.85 52.89 o 10 0 2 1014.54 1159.29 86.90 o 12 0 2 262.62 345.56 94.75 o -13 1 2 252.39 169.18 89.05 o -11 1 2 3428.14 3349.72 166.33 o -9 1 2 446.52 450.40 209.13 o -7 1 2 1906.16 1699.08 88.03 o -5 1 2 16056.81 14744.27 221.70 o -3 1 2 27514.45 27567.06 411.26 o -1 1 2 25848.54 24508.42 357.64 o 1 1 2 40653.07 42149.70 612.31 o 3 1 2 885.92 824.08 27.43 o 5 1 2 6238.09 6017.12 121.30 o 7 1 2 4690.13 4532.69 167.36 o 9 1 2 8684.51 8299.55 308.93 o 11 1 2 142.19 227.32 68.96 o 13 1 2 131.15 76.61 134.09 o -14 2 2 194.00 316.90 73.31 o -12 2 2 990.40 951.21 71.55 o -10 2 2 283.11 226.96 114.00 o -8 2 2 966.97 935.72 58.22 o -6 2 2 12303.71 12924.28 170.21 o -4 2 2 1550.56 1289.32 29.95 o -2 2 2 11439.90 11190.60 167.51 o 0 2 2 43223.66 45004.96 712.00 o 2 2 2 16141.87 15093.96 223.31 o 4 2 2 1379.68 1466.32 47.94 o 6 2 2 12822.92 13051.54 248.77 o 8 2 2 2748.31 2537.77 74.39 o 10 2 2 372.45 385.21 52.28 o 12 2 2 105.90 353.07 157.36 o -13 3 2 69.28 -116.13 262.21 o -11 3 2 390.10 510.71 65.61 o -9 3 2 2089.23 2075.04 100.17 o -7 3 2 2722.55 2749.20 82.74 o -5 3 2 2954.29 3063.45 67.90 o -3 3 2 1129.82 1045.35 27.21 o -1 3 2 28079.90 29181.40 427.07 o 1 3 2 12840.96 13572.86 248.61 o 3 3 2 108.46 401.35 124.29 o 5 3 2 28.05 34.74 16.78 o 7 3 2 1320.28 1403.82 59.43 o 9 3 2 6.28 25.39 36.95 o 11 3 2 1310.90 1520.68 97.46 o 13 3 2 13.17 94.57 97.93 o -12 4 2 228.52 -11.91 113.91 o -10 4 2 432.40 485.32 80.08 o -8 4 2 125.79 138.50 57.47 o -6 4 2 56.83 48.81 37.93 o -4 4 2 447.53 408.69 39.11 o -2 4 2 1677.52 1446.62 30.45 o 0 4 2 5125.94 4993.22 78.63 o 2 4 2 23939.47 26810.07 607.40 o 4 4 2 17368.46 17689.02 265.08 o 6 4 2 4604.63 4536.80 95.19 o 8 4 2 1822.99 1804.23 64.26 o 10 4 2 3549.31 3508.17 118.68 o 12 4 2 696.39 654.68 117.37 o -13 5 2 77.14 196.61 95.88 o -11 5 2 309.85 314.91 88.96 o -9 5 2 320.89 286.81 49.03 o -7 5 2 2104.49 2082.09 81.39 o -5 5 2 3956.36 4382.76 67.47 o -3 5 2 383.39 514.24 21.84 o -1 5 2 86.15 53.91 15.44 o 1 5 2 11301.47 11163.01 226.94 o 3 5 2 18.83 -14.09 14.09 o 5 5 2 18.59 52.90 17.89 o 7 5 2 2487.21 2641.16 110.65 o 9 5 2 883.37 897.83 98.30 o 11 5 2 43.19 169.32 87.28 o 13 5 2 160.85 234.55 109.52 o -12 6 2 8.45 -3.36 73.07 o -10 6 2 3016.61 3056.05 153.62 o -8 6 2 4348.41 4264.11 106.90 o -6 6 2 111.07 85.43 20.24 o -4 6 2 22253.55 23614.69 354.02 o -2 6 2 9882.02 10835.43 167.30 o 0 6 2 679.93 562.30 36.53 o 2 6 2 18740.24 19388.07 358.67 o 4 6 2 2915.84 2699.52 62.21 o 6 6 2 466.64 518.51 29.67 o 8 6 2 68.70 35.88 61.67 o 10 6 2 1454.63 1368.05 115.31 o 12 6 2 10.49 137.74 96.06 o -13 7 2 4.19 238.85 121.48 o -11 7 2 285.09 194.55 80.55 o -9 7 2 949.46 815.22 97.18 o -7 7 2 79.65 10.17 19.50 o -5 7 2 566.69 554.45 26.71 o -3 7 2 2366.03 2674.49 91.61 o -1 7 2 1597.01 1475.74 35.64 o 1 7 2 605.88 430.59 70.00 o 3 7 2 2603.92 2904.22 111.29 o 5 7 2 4356.91 4518.09 106.40 o 7 7 2 81.29 267.12 60.83 o 9 7 2 1023.75 1212.37 119.98 o 11 7 2 2.89 215.30 95.50 o -12 8 2 25.06 122.97 103.54 o -10 8 2 283.35 417.70 94.38 o -8 8 2 731.81 636.37 85.41 o -6 8 2 1255.67 1228.25 115.28 o -4 8 2 50.53 -29.51 51.23 o -2 8 2 140.00 179.64 21.05 o 0 8 2 5800.00 5851.61 105.71 o 2 8 2 156.01 125.30 26.13 o 4 8 2 1118.68 1201.95 104.66 o 6 8 2 1024.44 976.55 58.45 o 8 8 2 427.65 389.86 79.99 o 10 8 2 0.86 94.01 97.00 o 12 8 2 242.47 317.16 127.09 o -11 9 2 444.84 564.97 115.13 o -9 9 2 660.58 518.81 94.57 o -7 9 2 595.34 449.04 80.73 o -5 9 2 1343.09 1430.65 51.96 o -3 9 2 2739.40 2750.02 60.97 o -1 9 2 1613.13 1651.14 42.83 o 1 9 2 19.59 -20.19 24.43 o 3 9 2 2601.63 2693.06 186.70 o 5 9 2 1296.61 1398.54 63.16 o 7 9 2 0.96 41.31 44.42 o 9 9 2 773.70 1020.24 120.17 o 11 9 2 121.82 112.70 102.42 o -10 10 2 115.93 158.67 104.29 o -8 10 2 338.49 473.96 94.57 o -6 10 2 446.41 443.91 41.40 o -4 10 2 229.81 302.30 41.96 o -2 10 2 1937.31 1822.02 110.08 o 0 10 2 179.81 224.67 98.21 o 2 10 2 13.98 26.55 28.41 o 4 10 2 511.41 640.13 50.74 o 6 10 2 7.79 2.19 37.11 o 8 10 2 7.75 -41.86 65.60 o 10 10 2 0.96 -62.23 62.23 o -11 11 2 60.69 201.10 141.29 o -9 11 2 4.44 -3.74 85.97 o -7 11 2 60.47 -15.66 86.57 o -5 11 2 841.56 949.46 55.49 o -3 11 2 2446.58 2478.23 67.93 o -1 11 2 1571.31 1600.91 104.66 o 1 11 2 282.71 191.40 33.41 o 3 11 2 482.57 618.24 63.17 o 5 11 2 72.66 128.42 42.66 o 7 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