# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' s92 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 328.23 _exptl_crystal_F_000 1018.00 _reflns_d_resolution_high 0.7700 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9353 _cell_length_b 11.1412 _cell_length_c 15.5260 _cell_angle_alpha 81.631 _cell_angle_beta 82.691 _cell_angle_gamma 86.120 _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 3273.76 3280.17 53.17 o 3 0 0 894.68 1053.09 15.44 o 4 0 0 397.90 513.56 19.63 o 5 0 0 4095.77 4826.60 89.29 o 6 0 0 17130.04 18905.16 357.07 o 7 0 0 0.03 17.35 19.40 o 8 0 0 25.90 28.91 17.70 o 9 0 0 260.12 203.39 20.50 o 10 0 0 850.02 794.41 37.24 o 11 0 0 6460.78 6957.90 227.18 o 12 0 0 6.69 14.45 50.07 o 13 0 0 17.22 95.44 73.36 o 14 0 0 153.50 55.00 81.09 o -13 1 0 571.74 520.22 81.09 o -12 1 0 434.09 465.01 51.02 o -11 1 0 39.56 43.34 32.77 o -10 1 0 4.39 16.26 25.03 o -9 1 0 0.07 -22.42 22.42 o -8 1 0 20911.76 21725.31 432.74 o -7 1 0 2565.15 2552.71 57.60 o -6 1 0 696.54 742.07 24.13 o -5 1 0 119.87 171.94 17.75 o -4 1 0 563.89 633.91 16.42 o -3 1 0 32324.82 33815.28 590.71 o -2 1 0 4538.15 4345.81 74.53 o 2 1 0 244.27 269.49 44.91 o 4 1 0 1769.63 1778.44 32.98 o 5 1 0 1551.11 1590.14 32.98 o 6 1 0 62.07 80.90 16.44 o 7 1 0 54.94 62.16 16.41 o 8 1 0 2158.68 2268.98 52.76 o 9 1 0 9363.41 9956.45 210.60 o 10 1 0 452.50 448.18 39.28 o 11 1 0 43.55 -34.05 34.14 o 12 1 0 123.67 72.33 50.07 o 13 1 0 589.12 695.67 81.29 o 14 1 0 1010.80 1160.03 114.72 o -13 2 0 380.86 509.39 75.14 o -12 2 0 115.69 97.72 43.39 o -11 2 0 2334.05 2286.05 101.70 o -10 2 0 822.03 809.38 47.64 o -9 2 0 247.74 206.08 25.64 o -8 2 0 95.70 68.33 16.39 o -7 2 0 17.88 49.49 16.96 o -6 2 0 472.77 510.74 24.76 o -5 2 0 50588.37 49463.78 843.88 o -4 2 0 6292.64 6484.49 121.00 o -3 2 0 4313.14 4270.46 74.60 o -2 2 0 2133.11 2202.41 39.34 o -1 2 0 2438.05 2517.28 61.09 o 0 2 0 13895.60 13045.29 314.35 o 1 2 0 686.02 677.20 17.63 o 2 2 0 696.70 686.36 17.85 o 3 2 0 5600.83 5715.32 112.11 o 4 2 0 34.37 43.78 25.27 o 5 2 0 686.94 691.22 25.98 o 6 2 0 107736.37 112721.95 1751.91 o 7 2 0 419.41 461.93 18.93 o 8 2 0 587.99 573.74 27.66 o 9 2 0 254.28 229.91 29.01 o 10 2 0 114.59 114.35 27.51 o 11 2 0 1927.14 1764.95 126.14 o 12 2 0 3260.47 2835.26 132.15 o 13 2 0 354.92 363.48 63.15 o 14 2 0 19.18 59.05 81.05 o -13 3 0 5659.14 5629.93 279.03 o -12 3 0 226.95 228.04 65.18 o -11 3 0 721.42 770.48 56.92 o -10 3 0 159.54 57.92 22.39 o -9 3 0 217.58 218.26 20.42 o -8 3 0 2408.10 2608.91 58.06 o -7 3 0 757.41 738.35 28.10 o -6 3 0 1208.97 1235.73 35.50 o -5 3 0 902.83 806.50 22.06 o -4 3 0 330.85 361.32 18.12 o -3 3 0 2340.87 2396.12 38.01 o -2 3 0 67277.77 61922.12 1193.32 o -1 3 0 1955.91 1593.76 330.00 o 0 3 0 576.77 568.10 16.44 o 1 3 0 1300.64 1276.07 20.51 o 2 3 0 8214.58 8393.67 145.27 o 3 3 0 1343.11 1603.08 35.65 o 5 3 0 342.78 352.41 17.77 o 6 3 0 3849.13 3992.42 70.65 o 7 3 0 533.50 537.45 26.91 o 8 3 0 1162.88 1116.23 39.97 o 9 3 0 26139.02 28037.27 605.02 o 10 3 0 185.42 149.63 21.76 o 11 3 0 444.94 393.92 51.06 o 12 3 0 1272.21 1333.00 79.48 o 13 3 0 71.51 108.39 76.58 o -13 4 0 0.54 133.84 144.41 o -12 4 0 497.05 406.74 78.24 o -11 4 0 412.17 378.21 62.81 o -10 4 0 16891.02 17980.38 539.51 o -9 4 0 161.99 113.67 18.12 o -8 4 0 919.49 897.30 44.61 o -7 4 0 0.90 15.80 18.96 o -6 4 0 1295.13 1495.78 53.14 o -5 4 0 4768.64 5058.07 87.48 o -4 4 0 0.08 65.22 65.14 o -3 4 0 308.12 299.68 19.49 o -2 4 0 163.70 134.67 25.14 o 0 4 0 919.59 867.64 22.25 o 1 4 0 41774.14 39489.50 623.24 o 2 4 0 2879.84 2833.29 49.58 o 3 4 0 2299.50 2412.12 42.46 o 4 4 0 10.73 10.06 21.49 o 5 4 0 1608.65 1687.55 35.65 o 6 4 0 162.16 176.21 17.77 o 7 4 0 1089.45 1058.42 39.73 o 8 4 0 155.08 224.08 23.70 o 9 4 0 2928.94 3076.29 77.82 o 10 4 0 239.70 238.76 37.66 o 11 4 0 570.28 634.21 75.07 o 12 4 0 3291.41 3121.49 131.89 o 13 4 0 127.86 130.35 56.92 o -12 5 0 155.57 98.02 55.70 o -11 5 0 173.77 145.28 50.35 o -10 5 0 94.96 72.67 43.91 o -9 5 0 133.14 142.74 24.17 o -8 5 0 1647.91 1698.61 49.35 o -7 5 0 30656.19 32076.48 727.85 o -6 5 0 0.59 0.00 19.43 o -5 5 0 527.55 534.26 18.10 o -4 5 0 250.93 234.15 17.80 o -3 5 0 582.80 577.65 17.78 o -2 5 0 1624.14 1664.85 37.35 o -1 5 0 494.17 546.90 44.53 o 0 5 0 44.24 43.66 30.87 o 1 5 0 0.28 0.00 43.30 o 2 5 0 66.92 109.73 36.41 o 3 5 0 2781.93 2805.18 51.17 o 4 5 0 12745.21 12283.07 198.61 o 5 5 0 182.48 200.17 19.23 o 6 5 0 463.57 486.08 27.76 o 7 5 0 298.80 284.62 19.02 o 8 5 0 452.62 467.02 27.49 o 9 5 0 498.86 495.39 28.25 o 10 5 0 156.65 195.40 30.68 o 11 5 0 95.35 65.31 43.48 o 12 5 0 976.70 1008.13 69.04 o 13 5 0 92.77 -16.07 77.24 o -12 6 0 63.47 32.70 152.10 o -11 6 0 3.84 -19.80 37.41 o -10 6 0 2381.77 2339.76 195.98 o -9 6 0 239.44 230.12 21.17 o -8 6 0 184.36 186.45 29.24 o -7 6 0 28.30 0.05 20.57 o -6 6 0 435.54 397.86 20.57 o -5 6 0 1077.27 1024.84 22.58 o -4 6 0 36268.54 22829.47 5984.84 o -3 6 0 19.62 21.65 30.62 o -2 6 0 168.87 147.85 25.07 o -1 6 0 939.05 863.99 35.45 o 0 6 0 662.77 681.05 23.65 o 1 6 0 40.59 43.66 21.83 o 2 6 0 408.68 443.11 18.62 o 3 6 0 17.93 36.38 17.82 o 4 6 0 102.00 134.64 18.34 o 5 6 0 27.51 12.47 16.50 o 6 6 0 458.73 476.42 21.82 o 7 6 0 690.89 723.31 35.60 o 8 6 0 20.83 37.34 18.21 o 9 6 0 405.71 411.33 35.57 o 10 6 0 291.91 342.54 33.08 o 11 6 0 315.47 324.62 43.48 o 12 6 0 13.86 -30.40 56.51 o 13 6 0 0.49 21.65 89.12 o -11 7 0 1178.46 1203.68 123.36 o -10 7 0 119.45 131.43 35.84 o -9 7 0 226.20 205.88 26.46 o -8 7 0 77.90 52.31 22.91 o -7 7 0 1496.64 1586.82 42.03 o -6 7 0 531.15 585.95 22.57 o -5 7 0 1186.64 1212.50 56.83 o -4 7 0 5.70 0.00 43.30 o -3 7 0 126.94 108.65 30.62 o -2 7 0 2051.87 2029.73 63.40 o -1 7 0 22511.53 22936.14 717.64 o 0 7 0 30.23 14.51 25.14 o 1 7 0 8.10 0.00 21.83 o 2 7 0 224.59 239.13 17.51 o 3 7 0 207.94 216.17 16.50 o 4 7 0 73.34 87.32 16.52 o 5 7 0 298.13 368.02 24.09 o 6 7 0 263.02 275.38 23.85 o 7 7 0 105.50 85.21 16.50 o 8 7 0 2.70 16.78 17.44 o 9 7 0 483.16 510.68 44.07 o 10 7 0 4.12 8.69 29.91 o 11 7 0 9.90 91.24 51.08 o 12 7 0 385.57 316.80 63.54 o -11 8 0 0.18 33.47 67.09 o -10 8 0 355.37 250.73 70.40 o -9 8 0 3514.43 3516.10 109.05 o -8 8 0 1598.71 1761.15 68.36 o -7 8 0 71.42 59.27 19.02 o -6 8 0 262.47 211.58 46.01 o -5 8 0 87.86 148.86 45.63 o -4 8 0 507.87 395.37 61.37 o -3 8 0 1734.74 1735.96 75.48 o -2 8 0 706.31 684.45 65.67 o -1 8 0 308.34 320.96 25.14 o 0 8 0 530.83 514.11 17.33 o 1 8 0 1632.87 1654.62 41.51 o 2 8 0 5383.06 5388.53 104.47 o 3 8 0 130.88 155.72 17.49 o 4 8 0 274.57 300.99 18.63 o 5 8 0 68.51 70.61 18.95 o 6 8 0 107.62 98.03 17.48 o 7 8 0 278.10 326.51 27.61 o 8 8 0 48.95 68.38 41.80 o 9 8 0 13.69 21.64 32.49 o 10 8 0 0.28 -7.25 35.50 o 11 8 0 0.09 14.42 56.81 o 12 8 0 99.83 158.54 74.80 o -10 9 0 1.74 10.96 41.69 o -9 9 0 27.17 43.78 39.24 o -8 9 0 0.28 43.84 41.69 o -7 9 0 1017.61 917.06 51.77 o -6 9 0 3326.37 3215.23 83.57 o -5 9 0 2149.28 2059.32 122.61 o -4 9 0 22.79 29.07 27.35 o -3 9 0 11.17 34.90 29.09 o -2 9 0 373.64 371.32 50.34 o -1 9 0 304.81 279.45 37.55 o 0 9 0 977.62 1189.34 63.40 o 1 9 0 639.43 634.67 18.92 o 2 9 0 1149.66 1103.93 33.93 o 3 9 0 78.43 106.43 16.58 o 4 9 0 488.83 509.66 20.05 o 5 9 0 874.25 883.20 34.48 o 6 9 0 48.65 14.53 24.19 o 7 9 0 26.09 21.76 23.24 o 8 9 0 1.71 8.76 39.02 o 9 9 0 2.68 11.49 31.13 o 10 9 0 194.24 181.08 59.34 o 11 9 0 4.59 -4.85 56.71 o -9 10 0 261.91 173.22 129.91 o -8 10 0 36.24 -43.30 86.61 o -7 10 0 11.08 -129.91 129.91 o -6 10 0 0.86 43.30 86.61 o -5 10 0 12.19 43.48 35.55 o -4 10 0 793.93 736.04 55.77 o -3 10 0 546.67 531.40 55.86 o -2 10 0 2190.89 2211.09 100.76 o -1 10 0 0.34 -29.09 29.09 o 0 10 0 243.32 215.51 35.79 o 1 10 0 45.00 21.83 30.87 o 2 10 0 46.20 43.66 21.83 o 3 10 0 35.88 48.22 20.66 o 4 10 0 256.58 261.28 28.28 o 5 10 0 440.62 442.10 27.76 o 6 10 0 370.56 367.03 29.97 o 7 10 0 524.72 544.78 51.19 o 8 10 0 3.86 39.48 46.91 o 9 10 0 50.18 60.78 45.11 o 10 10 0 33.38 -32.49 55.34 o -8 11 0 49.11 -86.61 129.91 o -7 11 0 0.96 -21.61 61.11 o -6 11 0 208.11 260.30 91.99 o -5 11 0 63.83 78.42 72.54 o -4 11 0 59.98 15.92 37.57 o -3 11 0 55.72 -10.93 35.77 o -2 11 0 46.74 58.17 50.48 o -1 11 0 507.40 569.52 55.89 o 0 11 0 65.33 86.96 62.00 o 1 11 0 1299.17 1224.90 92.75 o 2 11 0 26.80 53.46 21.21 o 3 11 0 273.06 274.86 29.53 o 4 11 0 54.22 51.66 19.12 o 5 11 0 55.41 65.70 27.70 o 6 11 0 158.20 116.15 50.35 o 7 11 0 19.12 21.70 55.53 o 8 11 0 146.78 228.12 55.53 o 9 11 0 15.23 34.79 72.36 o -7 12 0 325.05 172.86 129.91 o -6 12 0 183.89 297.72 108.08 o -5 12 0 114.95 157.01 72.74 o -4 12 0 1.03 -61.74 61.74 o -3 12 0 1.18 87.26 50.41 o -2 12 0 179.20 174.64 50.48 o -1 12 0 30.03 14.53 50.34 o 0 12 0 0.18 -61.87 61.87 o 1 12 0 1.07 -43.75 61.87 o 2 12 0 416.63 379.81 23.13 o 3 12 0 347.28 264.19 24.76 o 4 12 0 714.64 597.21 51.04 o 5 12 0 0.16 54.64 41.43 o 6 12 0 543.06 604.49 260.18 o 7 12 0 13.90 -52.09 131.52 o 8 12 0 204.05 173.57 86.61 o -5 13 0 12.49 -43.66 131.34 o -4 13 0 411.98 503.38 92.74 o -3 13 0 48.37 21.83 92.86 o -2 13 0 2.83 175.17 92.86 o -1 13 0 72.63 5.50 55.91 o 0 13 0 6.30 21.92 62.00 o 1 13 0 68.70 43.84 87.50 o 2 13 0 105.76 -26.25 72.78 o 3 13 0 4.69 -14.55 43.48 o 4 13 0 32.43 -131.34 175.36 o 5 13 0 21.27 0.00 39.08 o 6 13 0 720.32 779.62 107.54 o -2 14 0 53.61 132.78 132.78 o -1 14 0 308.76 574.05 132.42 o 0 14 0 27.05 0.00 88.04 o 1 14 0 15.04 0.00 88.04 o 2 14 0 114.87 -87.68 175.72 o 3 14 0 33.82 43.66 175.36 o -2 -14 1 71.99 44.02 131.70 o -1 -14 1 370.43 307.78 132.06 o 0 -14 1 262.02 308.50 132.06 o 1 -14 1 132.81 264.83 176.44 o -6 -13 1 361.92 407.49 72.72 o -5 -13 1 336.77 454.03 81.11 o -4 -13 1 1.25 -43.66 65.67 o -3 -13 1 1390.11 1349.88 149.24 o -2 -13 1 895.15 919.70 123.49 o -1 -13 1 595.61 568.49 92.75 o 0 -13 1 4.38 65.53 109.87 o 1 -13 1 67.07 88.04 132.42 o 2 -13 1 74.99 -21.83 92.86 o 3 -13 1 165.54 176.44 132.42 o 4 -13 1 76.79 72.99 78.52 o 5 -13 1 4836.32 5168.58 438.41 o -7 -12 1 29.29 10.89 41.14 o -6 -12 1 0.18 -87.25 109.69 o -5 -12 1 39.68 65.72 61.87 o -4 -12 1 63.88 76.64 35.72 o -3 -12 1 2472.27 2126.19 94.84 o -2 -12 1 82.75 49.14 23.34 o -1 -12 1 75.49 87.32 61.75 o 0 -12 1 1419.38 1419.42 122.58 o 1 -12 1 1091.30 1117.14 81.66 o 2 -12 1 1192.35 1195.99 100.83 o 3 -12 1 115.38 175.28 72.94 o 4 -12 1 1.12 78.80 72.94 o 5 -12 1 108.37 21.74 108.98 o 6 -12 1 85.18 173.69 77.72 o -9 -11 1 63.36 148.09 72.36 o -8 -11 1 445.71 571.70 84.75 o -7 -11 1 457.00 480.32 63.40 o -6 -11 1 74.78 101.68 50.35 o -5 -11 1 22.85 32.79 35.65 o -4 -11 1 48.02 71.23 32.42 o -3 -11 1 0.37 -17.48 19.62 o -2 -11 1 173.27 155.26 21.26 o -1 -11 1 192.89 201.23 20.58 o 0 -11 1 10113.53 9596.75 461.17 o 1 -11 1 52.59 87.50 35.79 o 2 -11 1 184.72 240.15 55.89 o 3 -11 1 509.62 584.19 55.75 o 4 -11 1 1458.65 1571.45 252.85 o 5 -11 1 47.55 52.14 72.24 o 6 -11 1 132.42 151.70 61.37 o 7 -11 1 0.60 -21.68 91.74 o 8 -11 1 26.53 0.00 129.91 o -10 -10 1 0.11 1.16 60.42 o -9 -10 1 35.36 48.69 70.52 o -8 -10 1 3935.65 4393.55 191.67 o -7 -10 1 10.79 8.67 34.10 o -6 -10 1 605.45 613.19 44.29 o -5 -10 1 742.97 720.78 37.53 o -4 -10 1 431.95 467.46 35.81 o -3 -10 1 6.94 4.88 22.66 o -2 -10 1 38.83 21.92 20.66 o -1 -10 1 144.87 151.67 23.50 o 0 -10 1 170.30 130.86 50.41 o 1 -10 1 16.02 0.00 25.14 o 2 -10 1 544.67 591.16 50.41 o 3 -10 1 15855.44 15601.57 489.57 o 4 -10 1 6.01 54.38 55.70 o 5 -10 1 1224.24 1301.90 101.12 o 6 -10 1 386.33 326.58 61.24 o 7 -10 1 860.27 779.83 129.91 o 8 -10 1 59.35 43.30 129.91 o 9 -10 1 317.26 216.52 173.22 o -11 -9 1 809.58 605.35 168.66 o -10 -9 1 148.94 108.58 65.13 o -9 -9 1 98.47 47.59 52.36 o -8 -9 1 648.84 684.83 49.09 o -7 -9 1 32.07 27.23 23.28 o -6 -9 1 427.01 388.47 27.54 o -5 -9 1 12592.85 13218.55 278.64 o -4 -9 1 38.97 51.05 23.39 o -3 -9 1 458.93 465.42 31.47 o -2 -9 1 289.57 276.02 17.63 o -1 -9 1 343.41 297.08 21.92 o 0 -9 1 734.31 822.95 32.92 o 1 -9 1 349.64 401.27 50.09 o 2 -9 1 0.21 0.00 28.92 o 3 -9 1 9.03 -0.09 35.79 o 4 -9 1 171.11 196.85 35.09 o 5 -9 1 476.51 422.46 65.31 o 6 -9 1 12566.31 12610.32 286.34 o 7 -9 1 193.90 192.56 21.70 o 8 -9 1 1419.86 1461.82 126.67 o 9 -9 1 59.40 87.56 64.60 o 10 -9 1 244.98 294.21 67.10 o -11 -8 1 4.76 27.58 46.65 o -10 -8 1 2053.23 2038.91 111.85 o -9 -8 1 494.45 551.86 75.48 o -8 -8 1 1614.08 1516.37 67.94 o -7 -8 1 340.91 329.89 34.37 o -6 -8 1 89.59 96.86 24.12 o -5 -8 1 581.81 517.14 24.13 o -4 -8 1 15.61 3.35 17.48 o -3 -8 1 19.31 21.92 17.85 o -2 -8 1 32341.43 33095.50 584.39 o -1 -8 1 337.91 312.83 19.20 o 0 -8 1 2468.46 2389.08 45.81 o 1 -8 1 406.76 395.38 25.14 o 2 -8 1 151.09 150.44 26.29 o 3 -8 1 3836.92 4040.20 157.16 o 4 -8 1 1708.95 1801.55 39.62 o 5 -8 1 13.39 26.14 29.09 o 6 -8 1 200.86 188.42 23.36 o 7 -8 1 143.49 133.48 22.87 o 8 -8 1 193.15 196.10 21.17 o 9 -8 1 7757.09 7965.36 353.10 o 10 -8 1 101.09 108.93 61.62 o 11 -8 1 1273.78 1344.58 225.47 o -12 -7 1 267.56 411.24 76.77 o -11 -7 1 119.63 178.09 56.25 o -10 -7 1 5874.95 5873.18 222.44 o -9 -7 1 0.33 43.53 29.04 o -8 -7 1 11.24 -24.82 28.96 o -7 -7 1 2388.86 2364.58 67.67 o -6 -7 1 245.26 283.64 21.78 o -5 -7 1 2067.77 2020.64 69.80 o -4 -7 1 351.75 266.17 25.52 o -3 -7 1 128.26 184.08 16.50 o -2 -7 1 219.23 227.49 19.53 o -1 -7 1 5.74 29.31 27.41 o 0 -7 1 393.17 361.27 29.18 o 1 -7 1 43250.87 42953.17 738.35 o 2 -7 1 1135.19 1134.94 40.39 o 3 -7 1 2949.70 2897.92 60.81 o 4 -7 1 422.72 442.51 19.14 o 5 -7 1 73.99 58.17 25.14 o 6 -7 1 5321.25 5332.57 114.79 o 7 -7 1 1660.13 1736.33 87.49 o 8 -7 1 19.36 15.84 19.02 o 9 -7 1 562.52 585.52 30.11 o 10 -7 1 177.70 276.36 47.02 o 11 -7 1 74.73 24.93 63.47 o -12 -6 1 336.52 328.90 89.12 o -11 -6 1 252.32 241.75 43.48 o -10 -6 1 4.58 46.40 34.12 o -9 -6 1 532.00 511.88 41.19 o -8 -6 1 148.81 143.55 26.91 o -7 -6 1 25256.04 26725.99 597.07 o -6 -6 1 3.14 14.51 23.92 o -5 -6 1 157.88 153.27 16.48 o -4 -6 1 4604.02 4674.10 92.78 o -3 -6 1 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