# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' x6m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 282.17 _exptl_crystal_F_000 722.00 _reflns_d_resolution_high 0.8346 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5099 _cell_length_b 12.1597 _cell_length_c 12.5348 _cell_angle_alpha 72.798 _cell_angle_beta 84.990 _cell_angle_gamma 77.968 _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 0 365.25 423.93 18.51 o 2 0 0 618.26 770.00 58.31 o 3 0 0 379.07 393.77 36.73 o 4 0 0 1295.01 1392.62 85.81 o 5 0 0 7.22 -3.75 20.46 o 6 0 0 2599.11 2444.09 111.28 o 7 0 0 32.23 54.04 36.33 o 8 0 0 192.23 248.85 59.91 o 9 0 0 320.79 402.94 113.17 o 10 0 0 407.36 393.06 90.68 o 11 0 0 175.43 300.59 124.59 o 12 0 0 215.67 456.20 143.75 o -12 1 0 5.18 11.07 85.84 o -11 1 0 404.19 604.43 155.43 o -10 1 0 684.93 561.90 149.81 o -9 1 0 137.72 193.12 50.48 o -8 1 0 637.30 705.88 78.00 o -7 1 0 109.67 158.18 42.21 o -6 1 0 21.44 18.53 24.04 o -5 1 0 357.46 310.47 43.26 o -4 1 0 5350.66 5495.21 169.19 o -3 1 0 201.81 225.60 31.07 o -2 1 0 2644.51 2360.29 76.30 o -1 1 0 542.97 437.28 25.44 o 0 1 0 7147.97 6870.68 162.18 o 1 1 0 543.43 530.45 31.58 o 2 1 0 833.06 1028.56 75.65 o 3 1 0 1346.71 1506.81 61.39 o 4 1 0 861.65 968.62 73.54 o 5 1 0 10.05 4.71 31.07 o 6 1 0 6882.90 6569.53 206.86 o 7 1 0 1735.22 1988.76 104.92 o 8 1 0 995.25 910.63 119.96 o 9 1 0 126.66 103.82 71.39 o 10 1 0 277.04 391.33 92.52 o 11 1 0 85.61 142.19 81.30 o 12 1 0 177.29 347.33 97.98 o -11 2 0 342.58 251.21 109.39 o -10 2 0 583.07 555.58 143.66 o -9 2 0 1.00 92.69 49.94 o -8 2 0 427.63 422.99 62.44 o -7 2 0 52.78 140.37 55.04 o -6 2 0 252.35 254.80 46.38 o -5 2 0 49.82 122.57 31.58 o -4 2 0 6531.54 6417.83 192.32 o -3 2 0 3298.41 3300.12 110.09 o -2 2 0 79621.89 87377.59 1966.50 o -1 2 0 2186.02 2164.05 67.69 o 0 2 0 3083.34 3183.25 88.78 o 1 2 0 32.11 17.70 9.90 o 2 2 0 16276.72 16790.62 397.35 o 3 2 0 1521.68 1445.49 54.80 o 4 2 0 234.76 209.23 28.24 o 5 2 0 2140.26 2500.12 170.90 o 6 2 0 2231.61 1976.74 92.03 o 7 2 0 3404.25 3189.58 127.28 o 8 2 0 1737.21 1647.02 156.14 o 9 2 0 78.06 150.51 63.17 o 10 2 0 83.51 58.41 61.33 o 11 2 0 21.43 224.34 88.22 o 12 2 0 316.57 384.51 130.31 o -11 3 0 122.65 87.34 93.40 o -10 3 0 480.10 327.06 88.53 o -9 3 0 276.89 200.87 65.85 o -8 3 0 205.16 264.02 64.57 o -7 3 0 1.72 76.06 46.51 o -6 3 0 22.53 -2.64 32.87 o -5 3 0 1817.81 1737.69 219.04 o -4 3 0 5904.36 5746.38 179.87 o -3 3 0 23.72 11.81 21.57 o -2 3 0 52.58 40.73 17.28 o -1 3 0 21998.10 23040.92 543.65 o 0 3 0 1221.77 1357.01 54.21 o 1 3 0 1670.98 1522.74 58.61 o 2 3 0 9211.74 9213.55 234.42 o 3 3 0 326.37 366.20 34.49 o 4 3 0 7118.33 7418.42 279.73 o 5 3 0 1203.97 1150.77 59.12 o 6 3 0 3912.03 3997.06 135.91 o 7 3 0 571.26 602.13 90.73 o 8 3 0 4439.07 3188.48 262.02 o 9 3 0 6.43 20.05 63.40 o 10 3 0 61.63 80.36 63.09 o 11 3 0 217.72 340.30 140.94 o 12 3 0 10.65 156.42 77.29 o -11 4 0 19.00 142.78 105.44 o -10 4 0 35.58 194.63 71.72 o -9 4 0 426.67 666.87 113.11 o -8 4 0 549.44 600.37 101.81 o -7 4 0 4.67 59.59 64.80 o -6 4 0 303.90 395.88 73.10 o -5 4 0 1200.32 1497.74 92.45 o -4 4 0 15058.69 13803.81 366.34 o -3 4 0 131.46 99.29 50.47 o -2 4 0 4019.22 3700.73 120.25 o -1 4 0 291.74 324.95 34.43 o 0 4 0 4166.47 3910.73 121.73 o 1 4 0 905.63 841.13 52.65 o 2 4 0 1791.06 1571.04 68.23 o 3 4 0 196.57 272.95 28.62 o 4 4 0 4290.25 4493.83 200.03 o 5 4 0 2058.26 1965.02 152.58 o 6 4 0 90.01 82.37 42.94 o 7 4 0 1.29 38.10 46.57 o 8 4 0 1493.59 1411.86 333.45 o 9 4 0 142.35 128.20 65.93 o 10 4 0 65.44 108.53 105.97 o 11 4 0 17.64 94.48 97.14 o 12 4 0 2.83 141.20 128.94 o -10 5 0 2.72 32.53 62.51 o -9 5 0 240.25 432.24 96.38 o -8 5 0 167.12 207.62 73.31 o -7 5 0 270.23 256.12 124.51 o -6 5 0 1580.26 1683.86 306.34 o -5 5 0 2.34 10.97 37.45 o -4 5 0 117.10 103.81 38.39 o -3 5 0 2692.08 2621.15 114.52 o -2 5 0 1836.01 1969.51 96.80 o -1 5 0 93.00 28.19 40.90 o 0 5 0 595.37 695.39 53.68 o 1 5 0 882.78 954.62 61.31 o 2 5 0 6217.11 6329.80 185.29 o 3 5 0 1641.76 1757.60 80.15 o 4 5 0 10999.92 11532.31 303.58 o 5 5 0 38.31 90.08 37.65 o 6 5 0 637.89 707.51 101.70 o 7 5 0 23.00 86.65 48.72 o 8 5 0 667.04 484.01 95.12 o 9 5 0 1310.08 1109.57 148.03 o 10 5 0 130.91 158.49 77.13 o 11 5 0 137.82 175.32 81.89 o 12 5 0 144.98 116.36 77.73 o -10 6 0 68.46 230.65 87.36 o -9 6 0 64.58 75.48 67.65 o -8 6 0 70.86 244.39 227.48 o -7 6 0 526.85 536.47 98.24 o -5 6 0 118.12 174.22 54.68 o -4 6 0 254.06 243.98 95.29 o -3 6 0 2764.30 2922.47 170.53 o -2 6 0 3642.04 3170.36 118.55 o -1 6 0 687.61 678.86 55.87 o 0 6 0 342.91 399.37 45.94 o 1 6 0 0.33 54.92 25.87 o 2 6 0 237.60 269.36 39.68 o 3 6 0 503.66 718.03 76.94 o 4 6 0 1005.44 953.75 69.68 o 5 6 0 618.86 823.37 106.24 o 6 6 0 341.84 337.24 75.50 o 7 6 0 248.08 276.08 77.07 o 8 6 0 239.11 249.53 81.23 o 9 6 0 12.52 -26.29 79.12 o 10 6 0 248.93 293.03 91.80 o 11 6 0 131.26 271.33 86.97 o 12 6 0 171.97 275.19 101.08 o -9 7 0 43.17 228.84 147.22 o -8 7 0 216.75 160.09 69.69 o -7 7 0 251.96 339.26 128.64 o -6 7 0 642.49 529.39 97.53 o -5 7 0 1217.87 1269.77 141.96 o -4 7 0 211.88 260.63 65.19 o -3 7 0 4.75 -1.71 34.71 o -2 7 0 312.92 273.70 61.68 o -1 7 0 908.51 919.28 97.70 o 0 7 0 3201.98 2952.53 119.22 o 1 7 0 1068.65 1172.03 82.42 o 2 7 0 4073.84 4278.88 153.02 o 3 7 0 282.90 284.18 47.91 o 4 7 0 2341.44 2458.84 113.15 o 5 7 0 3.67 37.13 53.03 o 6 7 0 821.05 948.53 127.81 o 7 7 0 538.00 826.35 125.93 o 8 7 0 13.16 102.77 61.29 o 9 7 0 105.54 127.17 159.65 o 10 7 0 723.94 765.92 139.21 o 11 7 0 300.49 488.97 160.53 o -8 8 0 551.46 677.15 133.47 o -7 8 0 0.76 32.54 54.01 o -6 8 0 153.94 201.49 68.43 o -5 8 0 615.32 620.45 128.50 o -4 8 0 317.06 218.84 65.17 o -3 8 0 37.44 114.85 84.09 o -2 8 0 373.60 521.65 85.69 o -1 8 0 459.95 581.13 88.25 o 0 8 0 2118.54 2019.76 109.98 o 1 8 0 1125.32 1307.98 108.54 o 2 8 0 73.21 22.32 29.58 o 3 8 0 17.86 88.45 79.35 o 4 8 0 652.28 607.14 97.13 o 5 8 0 36.74 30.63 46.31 o 6 8 0 738.44 716.67 161.81 o 7 8 0 40.75 94.98 65.13 o 8 8 0 22.06 26.49 51.38 o 9 8 0 30.62 73.38 85.63 o 10 8 0 455.44 673.60 131.04 o 11 8 0 183.41 214.09 100.78 o -7 9 0 149.31 202.57 99.38 o -6 9 0 73.64 67.73 58.61 o -5 9 0 79.44 178.78 75.01 o -4 9 0 363.75 380.99 90.21 o -3 9 0 86.07 138.86 72.88 o -2 9 0 576.97 539.50 92.44 o -1 9 0 18.71 97.12 47.75 o 0 9 0 2503.88 2073.42 332.79 o 1 9 0 289.28 412.31 63.63 o 2 9 0 1338.92 1287.46 121.60 o 3 9 0 49.03 82.54 34.37 o 4 9 0 147.77 118.58 49.69 o 5 9 0 1.00 101.26 61.34 o 6 9 0 531.49 574.90 109.48 o 7 9 0 214.07 217.40 85.11 o 8 9 0 389.73 496.05 148.19 o 9 9 0 143.29 112.35 74.38 o 10 9 0 113.34 218.94 97.08 o -6 10 0 1.26 125.26 169.67 o -5 10 0 271.20 368.20 85.05 o -4 10 0 225.79 77.39 61.77 o -3 10 0 13.84 89.89 56.94 o -2 10 0 634.61 556.47 180.08 o -1 10 0 60.85 0.00 45.00 o 0 10 0 24.74 10.52 45.62 o 1 10 0 13.86 4.47 41.72 o 2 10 0 643.29 822.50 216.55 o 3 10 0 314.63 353.46 117.70 o 4 10 0 152.70 135.37 87.91 o 5 10 0 16.47 65.52 59.81 o 6 10 0 165.71 362.82 99.72 o 7 10 0 157.42 111.06 77.79 o 8 10 0 207.36 323.60 100.21 o 9 10 0 121.88 226.63 96.83 o 10 10 0 27.57 -36.18 143.05 o -5 11 0 58.05 100.13 71.20 o -4 11 0 302.39 291.25 89.49 o -3 11 0 0.53 43.10 57.40 o -2 11 0 388.58 450.24 134.52 o -1 11 0 1.66 85.06 108.69 o 0 11 0 218.51 448.71 185.35 o 1 11 0 258.22 186.26 63.39 o 2 11 0 539.09 711.71 156.49 o 3 11 0 99.84 152.01 82.51 o 4 11 0 171.93 250.76 73.32 o 5 11 0 10.50 8.58 60.41 o 6 11 0 794.06 686.17 125.10 o 7 11 0 8.25 134.43 78.74 o 8 11 0 389.04 318.27 106.84 o 9 11 0 88.78 9.83 74.28 o -4 12 0 90.61 57.59 65.65 o -3 12 0 18.82 79.12 113.83 o -2 12 0 23.66 34.21 77.41 o -1 12 0 155.95 100.97 156.58 o 0 12 0 132.34 92.27 57.71 o 1 12 0 0.16 4.75 47.26 o 2 12 0 293.30 301.03 116.42 o 3 12 0 4.98 86.81 79.26 o 4 12 0 93.70 269.31 111.24 o 5 12 0 14.44 8.17 68.71 o 6 12 0 61.01 144.52 77.39 o 7 12 0 3.14 59.95 74.85 o 8 12 0 170.43 151.29 155.17 o -2 13 0 155.63 456.40 110.27 o -1 13 0 20.74 135.69 68.36 o 0 13 0 116.49 175.82 169.84 o 1 13 0 0.12 19.07 75.13 o 2 13 0 53.55 49.12 57.55 o 3 13 0 33.62 169.23 97.36 o 4 13 0 580.33 720.41 179.25 o 5 13 0 59.75 96.83 100.25 o 6 13 0 242.06 203.59 106.32 o -5 -13 1 396.95 203.23 107.37 o -4 -13 1 86.66 40.86 92.26 o -3 -13 1 98.26 162.11 97.88 o -1 -13 1 37.15 183.99 96.92 o 0 -13 1 1.36 103.68 85.05 o 1 -13 1 238.33 197.41 89.62 o -7 -12 1 15.35 146.13 79.46 o -6 -12 1 9.09 -13.62 71.21 o -5 -12 1 548.12 677.05 122.56 o -4 -12 1 135.60 128.99 89.36 o -3 -12 1 161.13 292.86 111.68 o -2 -12 1 74.57 34.71 55.71 o -1 -12 1 23.29 60.19 67.83 o 0 -12 1 2.15 69.32 56.24 o 1 -12 1 17.17 40.81 56.17 o 2 -12 1 254.40 161.47 72.35 o 3 -12 1 1.05 142.42 72.20 o -9 -11 1 292.33 336.25 186.67 o -8 -11 1 0.64 52.95 76.36 o -7 -11 1 695.49 706.65 161.76 o -6 -11 1 37.92 197.58 80.92 o -5 -11 1 372.61 300.61 106.98 o -4 -11 1 12.52 83.81 57.77 o -3 -11 1 83.12 73.46 71.52 o -2 -11 1 104.51 150.16 78.73 o -1 -11 1 125.65 149.64 84.70 o 0 -11 1 97.45 142.94 63.66 o 1 -11 1 62.48 183.87 70.73 o 2 -11 1 11.09 43.32 56.22 o 3 -11 1 101.36 68.22 62.11 o 4 -11 1 119.09 146.28 65.59 o 5 -11 1 14.96 70.35 66.90 o -9 -10 1 103.89 198.58 84.98 o -8 -10 1 0.04 54.44 82.46 o -7 -10 1 834.69 781.93 174.41 o -6 -10 1 329.26 426.13 102.84 o -5 -10 1 137.29 161.14 68.21 o -4 -10 1 555.61 528.23 95.87 o -3 -10 1 7.84 78.25 51.00 o -2 -10 1 427.23 519.46 139.00 o -1 -10 1 21.67 83.88 48.32 o 0 -10 1 481.39 639.50 148.32 o 1 -10 1 2.76 58.30 51.34 o 2 -10 1 20.12 83.17 56.37 o 3 -10 1 764.78 610.85 107.68 o 4 -10 1 441.75 411.09 93.52 o 5 -10 1 12.96 -4.14 57.72 o 6 -10 1 130.93 102.59 66.97 o -10 -9 1 2.21 4.13 71.90 o -9 -9 1 845.84 998.54 163.12 o -8 -9 1 460.82 446.09 108.38 o -7 -9 1 583.85 776.12 135.48 o -6 -9 1 146.79 148.88 70.25 o -5 -9 1 39.99 56.95 51.01 o -4 -9 1 46.29 109.35 56.10 o -3 -9 1 34.69 47.06 44.13 o -2 -9 1 424.64 507.80 64.97 o -1 -9 1 674.42 713.82 77.81 o 0 -9 1 24.88 85.88 56.76 o 1 -9 1 100.87 127.47 100.43 o 2 -9 1 2.46 33.26 48.72 o 3 -9 1 538.26 481.08 93.14 o 4 -9 1 19.53 16.46 129.91 o 5 -9 1 7.47 41.36 66.78 o 6 -9 1 311.72 252.70 81.27 o 7 -9 1 405.15 390.08 102.66 o -11 -8 1 273.91 433.45 142.69 o -10 -8 1 27.83 30.49 73.45 o -9 -8 1 625.60 501.07 113.63 o -8 -8 1 11.65 71.05 63.53 o -7 -8 1 22.34 -23.12 50.21 o -6 -8 1 7.93 116.05 66.40 o -5 -8 1 341.81 240.63 70.19 o -4 -8 1 234.02 186.43 59.32 o -3 -8 1 323.05 395.57 54.16 o -2 -8 1 5.82 42.18 29.56 o -1 -8 1 252.04 306.35 50.25 o 0 -8 1 31.88 105.71 34.08 o 1 -8 1 1006.57 859.71 106.55 o 2 -8 1 262.54 274.75 66.51 o 3 -8 1 435.63 368.33 79.09 o 4 -8 1 28.94 60.16 47.93 o 5 -8 1 58.44 175.13 67.98 o 6 -8 1 273.19 155.24 69.45 o 7 -8 1 2.28 80.42 57.93 o 8 -8 1 129.42 143.67 73.91 o -11 -7 1 783.77 946.98 153.66 o -10 -7 1 38.44 44.10 63.53 o -9 -7 1 272.69 331.44 93.86 o -8 -7 1 24.78 83.63 63.57 o -7 -7 1 185.45 312.66 81.72 o -6 -7 1 8.99 47.15 53.58 o -5 -7 1 1299.92 1430.02 150.42 o -4 -7 1 440.71 572.36 89.61 o -3 -7 1 238.29 225.71 42.15 o -2 -7 1 1395.31 1730.26 100.55 o -1 -7 1 1473.58 1536.11 137.47 o 0 -7 1 203.97 164.89 36.79 o 1 -7 1 350.47 371.36 50.58 o 2 -7 1 198.60 311.32 64.75 o 3 -7 1 1.46 35.86 41.08 o 4 -7 1 2.92 -49.82 33.21 o 5 -7 1 964.16 776.51 111.46 o 6 -7 1 935.62 773.93 149.33 o 7 -7 1 184.04 276.03 79.13 o 8 -7 1 209.01 193.77 76.10 o 9 -7 1 43.73 182.11 140.01 o -11 -6 1 587.28 520.72 132.81 o -10 -6 1 185.90 176.18 83.30 o -9 -6 1 183.08 360.74 194.80 o -8 -6 1 0.94 -67.98 45.32 o -7 -6 1 170.86 111.46 60.75 o -6 -6 1 317.45 271.90 74.56 o -5 -6 1 2339.54 2032.78 222.87 o -4 -6 1 94.83 111.59 47.52 o -3 -6 1 25.30 69.68 36.20 o -2 -6 1 150.56 198.47 36.20 o -1 -6 1 4271.91 3969.41 140.59 o 0 -6 1 273.20 372.83 63.87 o 1 -6 1 347.77 384.28 48.74 o 2 -6 1 1355.42 1496.89 91.65 o 3 -6 1 220.79 227.75 58.04 o 4 -6 1 13.26 35.14 45.20 o 5 -6 1 305.68 250.15 63.84 o 6 -6 1 148.87 267.68 70.62 o 7 -6 1 649.70 561.76 104.25 o 8 -6 1 357.67 389.31 189.26 o 9 -6 1 7.21 65.10 65.23 o -12 -5 1 71.53 -32.99 110.27 o -11 -5 1 117.31 200.68 82.55 o -10 -5 1 66.12 123.01 75.00 o -9 -5 1 867.48 756.88 124.56 o -8 -5 1 2.89 58.18 52.99 o -7 -5 1 128.11 42.26 46.64 o -6 -5 1 21.65 80.38 50.65 o -5 -5 1 24.76 35.84 43.01 o -4 -5 1 0.11 53.99 36.51 o -3 -5 1 2914.59 2844.45 103.03 o -2 -5 1 847.73 1052.96 66.59 o -1 -5 1 3443.37 3168.60 114.39 o 0 -5 1 252.13 372.70 55.13 o 1 -5 1 4.41 22.10 22.58 o 2 -5 1 2463.67 2299.67 99.60 o 3 -5 1 2361.40 2349.54 114.73 o 4 -5 1 146.15 139.45 35.10 o 5 -5 1 1737.47 1799.62 292.37 o 6 -5 1 495.12 547.27 90.94 o 7 -5 1 203.00 254.23 66.04 o 8 -5 1 387.59 302.91 79.20 o 9 -5 1 7.72 226.38 74.84 o 10 -5 1 88.91 120.82 70.24 o -12 -4 1 11.17 54.38 71.72 o -11 -4 1 2.49 59.29 66.80 o -10 -4 1 344.87 453.85 101.45 o -9 -4 1 117.81 204.35 71.91 o -8 -4 1 15.13 72.38 111.81 o -7 -4 1 370.13 379.24 80.03 o -6 -4 1 516.13 567.89 87.71 o -5 -4 1 35.58 25.95 35.59 o -4 -4 1 129.40 170.52 46.51 o -3 -4 1 15256.75 16122.06 525.68 o -2 -4 1 229.16 199.11 31.07 o -1 -4 1 249.69 322.82 40.78 o 0 -4 1 1166.59 1257.09 64.57 o 1 -4 1 2981.54 3052.12 108.14 o 2 -4 1 223.42 209.73 33.21 o 3 -4 1 2581.64 2319.99 95.31 o 4 -4 1 2663.36 2383.13 101.71 o 5 -4 1 742.19 822.16 73.35 o 6 -4 1 28.59 47.22 42.43 o 7 -4 1 354.17 305.27 71.62 o 8 -4 1 188.93 343.20 83.90 o 9 -4 1 110.21 246.96 72.32 o 10 -4 1 86.92 104.48 69.03 o 11 -4 1 10.40 147.16 77.10 o -12 -3 1 28.92 8.77 67.18 o -11 -3 1 12.25 90.78 62.75 o -10 -3 1 729.57 715.54 124.28 o -9 -3 1 95.61 109.27 68.05 o -8 -3 1 431.68 443.02 87.14 o -7 -3 1 1200.56 1092.47 123.31 o -6 -3 1 25.55 66.22 46.88 o -5 -3 1 359.62 423.13 103.90 o -4 -3 1 46.00 17.29 49.95 o -3 -3 1 12419.64 12129.42 405.80 o -2 -3 1 382.83 492.14 34.98 o -1 -3 1 807.49 724.65 45.18 o 0 -3 1 987.51 1125.46 57.03 o 1 -3 1 2587.59 2820.48 95.72 o 2 -3 1 1.50 46.11 20.64 o 3 -3 1 7415.47 6963.93 201.42 o 4 -3 1 4767.43 4413.17 150.32 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