# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ssa0977 in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 279.53 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7440 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 21.8760 _cell_length_b 10.6515 _cell_length_c 14.1197 _cell_angle_alpha 90.000 _cell_angle_beta 95.398 _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 0 -14 0 83.99 48.58 89.82 o 2 -14 0 67.42 -63.89 63.89 o 4 -14 0 353.21 421.45 66.51 o 6 -14 0 17.33 2.98 93.21 o 1 -13 0 284.75 240.25 62.62 o 3 -13 0 751.56 729.44 67.02 o 5 -13 0 255.72 324.98 64.10 o 7 -13 0 519.69 543.13 71.99 o 9 -13 0 341.42 280.79 97.00 o 11 -13 0 1034.86 1053.76 117.98 o 0 -12 0 464.95 534.78 84.95 o 2 -12 0 304.51 384.36 61.50 o 4 -12 0 1366.97 1481.34 86.66 o 6 -12 0 405.45 370.15 59.15 o 8 -12 0 380.96 291.43 56.57 o 10 -12 0 149.54 128.59 95.48 o 12 -12 0 36.66 -27.68 101.55 o 14 -12 0 58.81 -21.46 102.26 o 1 -11 0 784.82 722.63 60.55 o 3 -11 0 1069.62 1064.98 70.83 o 5 -11 0 333.71 314.17 56.30 o 7 -11 0 347.99 419.64 110.80 o 9 -11 0 763.12 967.75 76.22 o 11 -11 0 532.76 528.87 98.60 o 13 -11 0 604.70 561.10 104.10 o 15 -11 0 284.04 409.22 102.66 o 17 -11 0 48.47 259.41 100.75 o 0 -10 0 3098.00 3029.34 141.51 o 2 -10 0 1084.70 1142.41 77.37 o 4 -10 0 418.67 479.78 53.81 o 6 -10 0 137.25 216.39 50.17 o 8 -10 0 759.94 907.53 63.62 o 10 -10 0 291.02 352.99 115.91 o 12 -10 0 372.37 289.48 94.45 o 14 -10 0 54.05 90.86 96.52 o 16 -10 0 1030.14 1010.36 110.16 o 18 -10 0 619.50 575.46 107.93 o 20 -10 0 78.10 172.46 105.38 o 1 -9 0 2993.21 3041.24 96.57 o 3 -9 0 688.58 743.04 67.92 o 5 -9 0 1058.87 981.09 70.90 o 7 -9 0 1954.77 2007.72 83.13 o 9 -9 0 1580.40 1656.75 80.13 o 11 -9 0 662.31 670.94 92.05 o 13 -9 0 157.94 168.15 92.77 o 15 -9 0 119.91 -7.34 90.62 o 17 -9 0 774.55 925.09 106.33 o 19 -9 0 1472.27 1474.39 141.43 o 21 -9 0 477.48 508.53 111.20 o 0 -8 0 226.09 345.32 63.58 o 2 -8 0 233.43 237.14 44.25 o 4 -8 0 6.73 -24.23 58.27 o 6 -8 0 3110.77 3108.99 95.53 o 8 -8 0 881.66 920.07 62.28 o 10 -8 0 1031.62 1051.68 70.95 o 12 -8 0 931.33 962.82 97.88 o 14 -8 0 763.88 818.12 99.07 o 16 -8 0 575.48 823.06 98.44 o 18 -8 0 94.22 80.25 91.74 o 20 -8 0 52.59 -8.38 101.07 o 1 -7 0 1413.66 1481.41 84.56 o 3 -7 0 1439.69 1544.41 70.96 o 5 -7 0 623.78 640.45 46.64 o 7 -7 0 148.75 126.96 41.24 o 9 -7 0 50.78 37.22 31.06 o 11 -7 0 3021.93 3072.14 86.97 o 13 -7 0 4848.45 4629.46 239.47 o 15 -7 0 1553.24 1779.49 127.55 o 17 -7 0 59.42 126.27 58.37 o 19 -7 0 326.48 413.32 152.68 o 21 -7 0 432.70 496.65 92.21 o 23 -7 0 35.73 -95.48 95.48 o 25 -7 0 129.52 46.90 102.90 o 0 -6 0 4539.74 4197.81 148.29 o 2 -6 0 3332.29 3665.61 97.40 o 4 -6 0 755.18 707.25 53.21 o 6 -6 0 3463.68 3507.08 73.49 o 8 -6 0 808.69 842.54 51.23 o 10 -6 0 435.17 514.51 34.24 o 12 -6 0 1750.22 1711.78 57.57 o 14 -6 0 57.77 76.77 51.09 o 16 -6 0 77.72 59.01 54.95 o 18 -6 0 80.89 142.73 67.29 o 20 -6 0 181.43 315.41 92.21 o 22 -6 0 759.28 861.04 104.66 o 24 -6 0 453.86 510.29 109.52 o 26 -6 0 215.93 23.69 117.02 o 1 -5 0 2948.97 3147.19 153.04 o 3 -5 0 2129.90 2297.98 131.62 o 5 -5 0 592.51 613.22 29.42 o 7 -5 0 2426.75 2384.55 59.00 o 9 -5 0 1711.37 1662.63 51.35 o 11 -5 0 6094.47 5700.07 105.59 o 13 -5 0 468.63 570.47 33.62 o 15 -5 0 679.36 692.66 57.48 o 17 -5 0 158.93 253.42 59.44 o 19 -5 0 20.60 33.30 62.72 o 21 -5 0 243.21 99.07 98.12 o 23 -5 0 159.40 65.01 104.74 o 25 -5 0 173.43 394.30 110.96 o 27 -5 0 102.24 -113.75 113.75 o 0 -4 0 1938.73 2199.33 108.49 o 2 -4 0 1749.18 1645.23 64.47 o 4 -4 0 1019.82 995.58 76.42 o 6 -4 0 5360.04 5368.41 98.36 o 8 -4 0 1215.80 1289.25 47.54 o 10 -4 0 1174.85 1263.01 46.91 o 12 -4 0 2545.63 2403.09 60.85 o 14 -4 0 590.26 699.81 63.66 o 16 -4 0 498.16 599.86 60.59 o 18 -4 0 452.26 568.39 63.27 o 20 -4 0 840.18 889.43 98.99 o 22 -4 0 426.61 539.88 100.51 o 24 -4 0 356.11 334.95 106.25 o 26 -4 0 91.44 21.78 106.09 o 28 -4 0 228.07 37.33 110.32 o 1 -3 0 670.09 779.65 50.69 o 3 -3 0 9402.02 9131.73 151.63 o 5 -3 0 1431.93 1357.42 48.49 o 7 -3 0 132.47 188.71 25.63 o 9 -3 0 815.66 841.55 39.44 o 11 -3 0 1133.72 1204.17 81.86 o 13 -3 0 2297.89 2007.36 93.49 o 15 -3 0 1155.65 1123.12 69.59 o 17 -3 0 2977.69 2822.27 97.52 o 19 -3 0 516.49 558.79 91.58 o 21 -3 0 140.83 60.07 88.46 o 23 -3 0 443.34 470.72 101.87 o 25 -3 0 862.47 652.36 110.08 o 27 -3 0 205.00 141.03 104.66 o 0 -2 0 28140.60 30703.40 856.89 o 2 -2 0 4775.49 4340.45 78.08 o 4 -2 0 20118.94 18921.43 302.91 o 6 -2 0 9105.06 8505.20 313.81 o 8 -2 0 2440.78 2311.58 68.40 o 10 -2 0 385.51 391.16 27.28 o 12 -2 0 1111.87 993.75 50.68 o 14 -2 0 905.21 946.30 43.23 o 16 -2 0 429.20 365.41 50.56 o 18 -2 0 57.47 -15.40 77.94 o 20 -2 0 634.68 666.48 92.53 o 22 -2 0 822.71 766.51 98.28 o 24 -2 0 199.64 94.45 100.43 o 26 -2 0 175.80 147.02 101.55 o 28 -2 0 181.28 289.48 104.58 o 1 -1 0 1738.68 1371.08 52.25 o 3 -1 0 43824.55 40491.46 881.54 o 5 -1 0 1612.47 1405.45 83.89 o 7 -1 0 9389.68 8458.64 142.94 o 9 -1 0 1258.31 1309.62 48.67 o 11 -1 0 69.27 44.98 26.63 o 13 -1 0 2778.93 2375.45 61.29 o 15 -1 0 359.88 311.21 30.93 o 17 -1 0 477.00 538.77 76.82 o 19 -1 0 379.28 535.81 84.48 o 21 -1 0 1172.65 1239.14 119.97 o 23 -1 0 331.18 435.14 94.85 o 25 -1 0 760.12 625.32 102.34 o 27 -1 0 9.84 7.34 96.92 o 29 -1 0 378.57 399.01 106.89 o 2 0 0 33135.76 28476.47 764.27 o 4 0 0 65508.61 62077.01 1197.26 o 6 0 0 5961.66 5524.52 121.50 o 8 0 0 2133.14 2378.71 75.48 o 10 0 0 68.43 123.41 35.19 o 12 0 0 3156.75 3014.32 120.25 o 14 0 0 162.80 191.66 38.20 o 16 0 0 1401.70 1473.35 102.82 o 18 0 0 4022.23 4164.30 160.74 o 20 0 0 1029.81 936.82 94.37 o 22 0 0 89.46 115.43 88.07 o 24 0 0 125.19 114.55 91.50 o 26 0 0 217.61 198.07 98.76 o 28 0 0 659.91 707.40 107.77 o 1 1 0 1701.82 1706.60 61.42 o 3 1 0 43533.71 37342.68 728.17 o 5 1 0 1616.38 1231.41 89.42 o 7 1 0 9373.05 8563.53 248.80 o 9 1 0 1182.34 1364.22 94.05 o 11 1 0 69.07 -24.17 56.96 o 13 1 0 2807.47 2301.12 111.52 o 15 1 0 388.82 456.44 69.72 o 17 1 0 504.44 586.72 48.72 o 19 1 0 397.46 500.53 53.18 o 21 1 0 1175.01 963.54 94.37 o 23 1 0 333.54 244.33 92.77 o 25 1 0 755.17 846.68 102.34 o 27 1 0 10.11 95.40 96.84 o 29 1 0 370.20 427.97 108.25 o 0 2 0 28286.64 24901.18 713.30 o 2 2 0 4692.49 3940.30 73.22 o 4 2 0 19888.02 18395.24 362.96 o 6 2 0 9135.99 8351.55 174.95 o 8 2 0 2438.99 2440.13 76.29 o 10 2 0 372.39 330.93 38.77 o 12 2 0 1106.20 1009.36 62.88 o 14 2 0 901.22 948.22 63.20 o 16 2 0 447.06 401.38 46.28 o 18 2 0 55.52 30.82 49.07 o 20 2 0 618.07 635.73 57.74 o 22 2 0 820.39 869.01 99.87 o 24 2 0 192.20 135.85 92.05 o 26 2 0 178.53 256.30 95.25 o 28 2 0 179.73 117.82 101.23 o 1 3 0 687.12 662.05 138.16 o 3 3 0 9457.77 8453.31 143.46 o 5 3 0 1406.16 1350.57 59.86 o 7 3 0 122.11 144.45 50.53 o 9 3 0 847.82 839.85 61.79 o 11 3 0 1142.91 1160.31 64.96 o 13 3 0 2356.26 2222.92 168.39 o 15 3 0 1214.54 1150.85 85.67 o 17 3 0 2953.52 2732.00 93.12 o 19 3 0 529.15 487.57 56.28 o 21 3 0 138.77 113.95 74.82 o 23 3 0 428.85 422.94 94.53 o 25 3 0 853.11 816.44 101.55 o 27 3 0 208.85 192.56 98.60 o 0 4 0 1859.62 1919.98 108.09 o 2 4 0 1830.42 1779.31 71.55 o 4 4 0 1007.65 853.99 49.38 o 6 4 0 5316.66 4843.60 197.19 o 8 4 0 1230.66 1245.59 62.20 o 10 4 0 1149.65 1207.91 64.70 o 12 4 0 2576.00 2505.92 82.25 o 14 4 0 585.58 631.98 56.28 o 16 4 0 518.49 586.18 53.24 o 18 4 0 435.39 499.79 56.10 o 20 4 0 829.43 808.23 61.87 o 22 4 0 411.62 342.69 59.00 o 24 4 0 364.97 318.60 94.37 o 26 4 0 84.98 98.91 98.76 o 28 4 0 214.51 76.26 102.98 o 1 5 0 2927.98 2754.18 88.19 o 3 5 0 2080.30 2066.32 79.33 o 5 5 0 602.14 535.05 32.95 o 7 5 0 2385.42 2078.04 69.58 o 9 5 0 1742.36 1615.79 115.51 o 11 5 0 6083.13 5641.82 132.85 o 13 5 0 467.82 440.65 93.73 o 15 5 0 685.16 680.18 86.67 o 17 5 0 175.11 188.81 54.32 o 19 5 0 30.46 34.07 55.12 o 21 5 0 224.03 247.39 59.49 o 23 5 0 159.35 111.92 93.25 o 25 5 0 179.99 29.12 95.80 o 27 5 0 102.89 71.47 99.39 o 0 6 0 4408.30 3990.09 149.41 o 2 6 0 3288.08 3022.14 89.56 o 4 6 0 794.33 736.28 99.91 o 6 6 0 3403.27 3066.16 82.17 o 8 6 0 810.02 765.25 44.85 o 10 6 0 432.36 393.89 44.32 o 12 6 0 1805.99 1748.13 123.60 o 14 6 0 56.84 69.38 48.85 o 16 6 0 75.68 63.95 52.38 o 18 6 0 90.41 44.53 54.27 o 20 6 0 184.94 213.03 59.36 o 22 6 0 766.48 859.35 131.90 o 1 7 0 1387.30 1299.14 69.39 o 3 7 0 1385.50 1375.29 72.94 o 5 7 0 637.99 445.88 44.72 o 7 7 0 153.38 152.52 64.37 o 9 7 0 48.70 117.42 64.45 o 11 7 0 3043.54 2683.06 133.22 o 13 7 0 4902.91 4280.93 168.71 o 15 7 0 1529.46 1583.59 123.64 o 17 7 0 64.50 16.43 77.70 o 19 7 0 325.52 417.75 89.02 o 21 7 0 435.72 460.19 86.71 o 23 7 0 34.48 7.66 82.16 o 0 8 0 221.33 224.95 64.29 o 2 8 0 218.70 286.83 44.71 o 4 8 0 2.59 -3.30 44.06 o 6 8 0 3101.36 2718.29 102.46 o 8 8 0 905.99 748.08 77.38 o 10 8 0 1006.23 958.27 85.67 o 12 8 0 954.41 821.07 84.48 o 14 8 0 760.04 786.13 83.84 o 16 8 0 573.13 580.25 84.48 o 18 8 0 88.88 224.63 81.60 o 20 8 0 49.29 164.96 85.91 o 22 8 0 165.57 124.92 89.58 o 24 8 0 192.37 122.21 89.50 o 1 9 0 3012.04 2904.50 98.39 o 3 9 0 698.42 690.50 54.09 o 5 9 0 1051.66 977.89 60.75 o 7 9 0 1977.51 1785.25 123.01 o 9 9 0 1592.37 1338.62 117.42 o 11 9 0 631.50 573.86 80.49 o 13 9 0 170.95 108.73 78.33 o 15 9 0 115.54 220.24 81.84 o 17 9 0 774.35 641.35 92.61 o 19 9 0 1476.18 1494.57 125.96 o 21 9 0 490.61 609.60 99.95 o 0 10 0 3129.60 3046.81 148.29 o 2 10 0 1094.13 1120.45 80.63 o 4 10 0 425.51 388.02 75.34 o 6 10 0 132.87 116.86 75.30 o 8 10 0 758.91 690.65 89.58 o 10 10 0 274.90 145.82 80.89 o 12 10 0 375.78 259.41 83.92 o 14 10 0 55.62 32.07 83.04 o 16 10 0 1036.53 832.80 98.04 o 18 10 0 628.24 649.17 96.28 o 20 10 0 80.82 -58.63 87.27 o 1 11 0 798.37 728.45 61.79 o 3 11 0 1056.07 942.95 96.92 o 5 11 0 321.45 217.86 59.89 o 7 11 0 362.22 283.74 80.89 o 9 11 0 759.18 551.53 92.13 o 11 11 0 532.78 520.42 92.29 o 13 11 0 613.31 654.99 98.68 o 15 11 0 276.51 190.09 91.02 o 17 11 0 43.39 -7.74 90.78 o 0 12 0 457.99 368.62 87.67 o 2 12 0 298.96 368.01 59.64 o 4 12 0 1357.01 1383.06 91.64 o 6 12 0 411.13 376.91 86.31 o 8 12 0 385.43 248.48 89.74 o 10 12 0 148.18 37.97 84.24 o 12 12 0 36.57 -33.02 85.27 o 14 12 0 58.08 -45.47 94.29 o 1 13 0 280.07 308.49 63.34 o 3 13 0 735.29 639.12 68.22 o 5 13 0 259.81 171.58 88.07 o 7 13 0 506.55 537.01 91.89 o 9 13 0 336.40 339.42 93.49 o 11 13 0 1028.23 949.02 105.77 o 0 14 0 99.21 46.98 88.07 o 2 14 0 73.96 144.37 65.34 o 4 14 0 341.09 325.14 91.82 o 6 14 0 17.89 103.14 88.38 o -6 -14 1 396.97 578.09 101.55 o -4 -14 1 12.14 -26.87 62.58 o -2 -14 1 563.84 559.70 69.08 o 0 -14 1 403.77 477.22 65.97 o 2 -14 1 55.22 43.67 62.57 o 4 -14 1 26.44 -62.74 62.74 o -11 -13 1 36.00 -53.84 99.87 o -9 -13 1 133.93 98.99 98.91 o -7 -13 1 829.41 831.28 105.46 o -5 -13 1 615.16 548.29 149.97 o -3 -13 1 173.18 153.88 60.74 o -1 -13 1 399.48 400.50 85.15 o 1 -13 1 43.96 62.12 60.00 o 3 -13 1 756.40 909.74 69.35 o 5 -13 1 313.21 423.84 62.08 o 7 -13 1 227.02 227.80 60.58 o 9 -13 1 108.93 -94.61 94.61 o 11 -13 1 472.50 557.91 105.62 o -16 -12 1 610.42 633.69 111.84 o -14 -12 1 502.45 164.01 109.60 o -12 -12 1 209.57 228.38 101.71 o -10 -12 1 526.47 573.47 102.50 o -8 -12 1 13.83 -37.89 89.26 o -6 -12 1 251.09 179.77 57.15 o -4 -12 1 174.19 142.20 57.23 o -2 -12 1 194.20 306.76 60.31 o 0 -12 1 792.99 887.37 77.94 o 2 -12 1 378.70 356.94 60.73 o 4 -12 1 204.14 250.52 59.63 o 6 -12 1 162.84 275.92 57.32 o 8 -12 1 513.20 607.01 60.11 o 10 -12 1 695.11 659.06 104.66 o 12 -12 1 877.74 1036.77 113.75 o 14 -12 1 215.42 412.97 100.67 o -17 -11 1 8.56 32.79 101.47 o -15 -11 1 254.63 316.45 103.62 o -13 -11 1 115.29 121.25 96.84 o -11 -11 1 484.16 372.84 98.28 o -9 -11 1 429.05 316.61 92.21 o -7 -11 1 1080.12 1243.57 80.56 o -5 -11 1 2070.19 2008.06 120.69 o -3 -11 1 1597.13 1548.17 84.58 o -1 -11 1 704.04 696.84 59.75 o 1 -11 1 623.57 632.61 81.33 o 3 -11 1 2225.56 2376.48 92.92 o 5 -11 1 13.78 -11.23 51.98 o 7 -11 1 820.75 796.92 59.36 o 9 -11 1 847.08 975.40 110.04 o 11 -11 1 345.36 382.90 96.92 o 13 -11 1 55.23 150.29 97.24 o 15 -11 1 194.12 193.36 97.80 o 17 -11 1 239.61 268.98 99.31 o -20 -10 1 556.81 741.78 110.08 o -18 -10 1 27.79 82.64 98.12 o -16 -10 1 196.21 329.21 100.83 o -14 -10 1 302.83 434.19 98.91 o -12 -10 1 904.24 909.62 104.82 o -10 -10 1 1400.51 1391.03 129.63 o -8 -10 1 576.77 636.83 55.88 o -6 -10 1 1806.20 1759.57 82.04 o -4 -10 1 836.92 896.46 59.37 o -2 -10 1 709.54 779.81 82.68 o 0 -10 1 693.73 775.12 57.00 o 2 -10 1 960.20 1007.08 72.99 o 4 -10 1 544.61 616.79 56.56 o 6 -10 1 1527.41 1637.26 85.63 o 8 -10 1 1364.51 1413.71 85.83 o 10 -10 1 131.31 161.57 78.33 o 12 -10 1 899.20 1107.68 106.25 o 14 -10 1 307.69 473.27 98.36 o 16 -10 1 317.11 407.38 98.76 o 18 -10 1 612.65 667.19 108.73 o 20 -10 1 20.48 50.02 106.01 o -19 -9 1 59.76 39.41 95.96 o -17 -9 1 289.38 528.79 101.87 o -15 -9 1 94.25 -3.99 95.48 o -13 -9 1 25.97 12.60 87.67 o -11 -9 1 791.13 1032.38 95.64 o -9 -9 1 854.76 1033.29 71.79 o -7 -9 1 1489.87 1749.62 78.17 o -5 -9 1 182.22 224.25 61.50 o -3 -9 1 1593.50 1696.50 130.50 o -1 -9 1 2105.24 2039.82 82.28 o 1 -9 1 434.10 392.15 60.98 o 3 -9 1 1297.43 1234.23 76.28 o 5 -9 1 2142.95 2074.67 84.81 o 7 -9 1 183.49 203.33 49.62 o 9 -9 1 484.94 467.62 52.55 o 11 -9 1 303.56 251.05 58.55 o 13 -9 1 79.26 184.51 88.07 o 15 -9 1 246.87 212.99 92.45 o 17 -9 1 595.35 660.89 104.02 o 19 -9 1 290.69 351.63 107.29 o 21 -9 1 141.92 -21.14 109.36 o -20 -8 1 211.77 239.39 102.03 o -18 -8 1 967.59 1147.89 107.13 o -16 -8 1 1642.48 1696.38 139.20 o -14 -8 1 227.98 241.06 89.98 o -12 -8 1 640.34 846.12 91.34 o -10 -8 1 976.90 1161.36 85.91 o -8 -8 1 1152.71 1331.95 70.16 o -6 -8 1 1576.21 1718.73 74.40 o -4 -8 1 1158.14 1253.71 89.22 o -2 -8 1 435.31 474.19 45.98 o 0 -8 1 4602.85 4968.84 124.60 o 2 -8 1 545.95 518.07 66.49 o 4 -8 1 248.61 286.83 70.96 o 6 -8 1 2240.31 2230.58 83.74 o 8 -8 1 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