# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' SS3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 223.50 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high .7831 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.3241 _cell_length_b 7.4152 _cell_length_c 19.2425 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 28771.97 37306.54 257.41 o 4 0 0 1801.14 2099.83 79.37 o 6 0 0 5950.40 5828.94 94.13 o 1 1 0 2511.10 2583.93 147.49 o 2 1 0 1469.14 1646.19 104.27 o 3 1 0 129.26 127.78 8.89 o 4 1 0 4679.43 4797.47 255.41 o 5 1 0 405.20 458.55 20.74 o 6 1 0 346.11 248.70 15.32 o 7 1 0 24.10 3.13 20.32 o 0 2 0 4815.66 4896.03 90.79 o 1 2 0 3286.85 2845.51 33.12 o 2 2 0 8027.83 8211.79 472.10 o 3 2 0 21664.80 23148.10 1137.18 o 4 2 0 4234.32 5279.68 298.39 o 5 2 0 3153.74 2859.94 177.63 o 6 2 0 1816.86 1881.91 136.58 o 7 2 0 457.00 502.78 26.64 o 1 3 0 3517.89 3578.19 80.44 o 2 3 0 165.77 172.55 5.96 o 3 3 0 112.87 111.18 5.76 o 4 3 0 50.89 70.28 6.79 o 5 3 0 1898.38 1770.48 129.61 o 6 3 0 22.82 62.42 8.96 o 7 3 0 203.57 177.84 13.94 o 0 4 0 661.17 590.75 12.19 o 1 4 0 29367.55 29309.69 692.39 o 2 4 0 36.51 111.39 11.17 o 3 4 0 5929.71 5726.12 127.67 o 4 4 0 .08 52.08 6.98 o 5 4 0 3656.61 3758.82 171.06 o 6 4 0 27.13 129.03 10.27 o 7 4 0 1170.56 1535.41 179.03 o 1 5 0 29.32 44.98 4.72 o 2 5 0 130.57 124.37 5.56 o 3 5 0 456.76 422.54 16.68 o 4 5 0 517.81 552.48 14.74 o 5 5 0 217.33 249.80 16.67 o 6 5 0 97.53 96.10 10.93 o 0 6 0 577.70 525.57 10.19 o 1 6 0 790.43 981.16 24.25 o 2 6 0 3831.38 3478.68 89.47 o 3 6 0 2316.60 2697.15 75.63 o 4 6 0 3644.26 3082.92 158.29 o 5 6 0 1419.54 1710.00 82.90 o 6 6 0 662.78 651.43 46.89 o 1 7 0 4.15 1.29 5.76 o 2 7 0 9.30 5.67 6.23 o 3 7 0 67.08 83.70 7.05 o 4 7 0 369.19 340.40 9.83 o 5 7 0 204.41 259.51 18.31 o 0 8 0 7830.45 7770.91 118.23 o 1 8 0 106.61 217.63 17.43 o 2 8 0 3705.90 3681.04 77.07 o 3 8 0 .83 60.17 9.11 o 4 8 0 1230.53 1293.51 51.38 o 1 9 0 42.75 38.21 7.51 o 2 9 0 6.94 23.06 7.47 o 1 0 1 31964.22 42643.86 4044.57 o 2 0 1 16736.55 21150.89 946.54 o 3 0 1 22670.26 26166.37 695.90 o 4 0 1 92.84 101.95 7.91 o 5 0 1 5389.40 5529.55 98.55 o 6 0 1 .70 101.75 13.76 o -7 1 1 21.98 65.57 20.32 o -6 1 1 604.05 536.99 16.63 o -5 1 1 262.18 251.66 10.15 o -4 1 1 1051.52 1117.17 39.72 o -3 1 1 493.21 557.27 32.06 o -2 1 1 3218.76 3627.64 233.46 o -1 1 1 2805.06 2797.59 170.41 o 0 1 1 204.14 163.11 15.02 o 1 1 1 2852.81 2783.61 173.40 o 2 1 1 3208.06 3636.94 258.56 o 3 1 1 499.17 573.85 13.21 o 4 1 1 1024.42 1042.71 39.73 o 5 1 1 271.65 267.56 12.47 o 6 1 1 628.65 571.51 17.25 o 7 1 1 23.44 18.75 20.32 o -7 2 1 741.04 766.61 28.16 o -6 2 1 2847.48 2505.44 163.24 o -5 2 1 3924.39 4019.78 233.50 o -4 2 1 5341.46 5672.76 320.13 o -3 2 1 11937.87 13394.84 519.92 o -2 2 1 6152.01 5694.23 286.10 o -1 2 1 3473.21 3344.43 154.17 o 0 2 1 5982.49 5819.47 181.92 o 1 2 1 3866.39 3841.26 143.66 o 2 2 1 6064.66 5545.19 359.27 o 3 2 1 11916.30 13221.18 612.56 o 4 2 1 5382.05 5521.55 399.67 o 5 2 1 3750.96 3709.32 184.75 o 6 2 1 2814.51 2494.50 113.11 o 7 2 1 751.29 753.12 29.83 o -7 3 1 164.91 155.57 16.61 o -6 3 1 68.33 72.36 10.03 o -5 3 1 853.78 885.62 74.32 o -4 3 1 354.00 383.00 13.90 o -3 3 1 1063.22 1069.70 57.43 o -2 3 1 409.46 425.39 19.00 o -1 3 1 212.75 243.42 6.10 o 0 3 1 .93 -3.67 3.67 o 1 3 1 215.65 233.18 9.12 o 2 3 1 420.31 418.74 5.98 o 3 3 1 1087.86 1057.37 40.50 o 4 3 1 362.44 387.91 15.76 o 5 3 1 846.77 830.37 79.98 o 6 3 1 65.30 68.26 11.57 o 7 3 1 153.87 119.76 16.13 o -7 4 1 59.06 115.68 17.41 o -6 4 1 3007.88 3196.79 284.10 o -5 4 1 21.44 97.25 10.33 o -4 4 1 3404.43 3489.45 280.87 o -3 4 1 328.98 354.70 15.25 o -2 4 1 13540.55 12552.13 295.08 o -1 4 1 678.52 787.31 48.04 o 0 4 1 35611.14 37400.51 556.95 o 1 4 1 705.56 825.67 33.16 o 2 4 1 13391.03 12390.64 442.65 o 3 4 1 338.27 365.63 10.26 o 4 4 1 3400.82 3339.96 234.87 o 5 4 1 22.80 90.01 9.67 o 6 4 1 3013.22 3145.02 277.58 o 7 4 1 60.48 97.08 21.13 o -6 5 1 117.91 98.80 11.66 o -5 5 1 223.85 218.46 19.45 o -4 5 1 765.77 769.51 37.72 o -3 5 1 148.28 142.80 8.35 o -2 5 1 531.04 538.14 12.52 o -1 5 1 132.55 153.16 8.44 o 0 5 1 38.36 48.82 5.88 o 1 5 1 135.00 163.99 5.73 o 2 5 1 536.94 554.23 24.14 o 3 5 1 144.30 150.04 7.26 o 4 5 1 764.80 727.44 21.48 o 5 5 1 232.21 227.35 21.33 o 6 5 1 120.39 110.85 11.78 o -6 6 1 562.78 726.87 77.12 o -5 6 1 2111.86 1801.91 130.13 o -4 6 1 1866.10 2345.46 126.45 o -3 6 1 3944.75 3348.95 155.43 o -2 6 1 2377.96 2682.24 71.17 o -1 6 1 2058.90 1958.72 55.20 o 0 6 1 714.14 920.27 18.54 o 1 6 1 1992.82 1913.71 26.40 o 2 6 1 2453.51 2813.94 85.52 o 3 6 1 3887.54 3270.88 115.79 o 4 6 1 1859.73 2285.99 131.13 o 5 6 1 2106.63 1702.59 117.51 o 6 6 1 570.80 757.40 62.28 o -5 7 1 376.51 326.27 19.94 o -4 7 1 135.35 137.83 9.19 o -3 7 1 92.95 110.41 8.77 o -2 7 1 202.89 194.58 11.63 o -1 7 1 146.95 154.23 7.10 o 0 7 1 .12 -5.91 10.06 o 1 7 1 144.68 160.40 7.20 o 2 7 1 202.95 194.78 8.51 o 3 7 1 92.40 113.71 7.80 o 4 7 1 138.05 138.61 13.65 o 5 7 1 375.72 334.12 21.25 o -4 8 1 23.25 72.18 10.04 o -3 8 1 1288.09 1329.99 38.10 o -2 8 1 206.64 283.44 11.50 o -1 8 1 6380.78 6607.57 190.53 o 0 8 1 78.20 192.24 17.33 o 1 8 1 6374.09 6650.64 43.91 o 2 8 1 220.90 302.95 9.50 o 3 8 1 1284.00 1336.12 63.41 o 4 8 1 25.34 60.95 9.58 o -2 9 1 47.56 41.14 8.44 o -1 9 1 15.27 9.76 8.03 o 0 9 1 .08 -7.73 7.73 o 1 9 1 15.86 10.54 8.04 o 2 9 1 47.09 32.24 8.64 o 0 0 2 49950.36 45476.54 487.39 o 1 0 2 193.37 225.50 22.68 o 2 0 2 16273.78 18697.37 1440.08 o 3 0 2 219.59 291.62 7.41 o 4 0 2 6508.76 7126.62 165.29 o 5 0 2 128.05 165.66 9.90 o 6 0 2 6211.63 5704.16 147.89 o -6 1 2 89.29 91.01 13.76 o -5 1 2 276.27 282.09 18.32 o -4 1 2 177.77 220.49 11.14 o -3 1 2 1019.78 1018.05 58.52 o -2 1 2 794.50 807.26 58.11 o -1 1 2 1095.79 1126.30 83.99 o 0 1 2 2648.82 2459.04 278.52 o 1 1 2 1114.74 1068.24 56.24 o 2 1 2 791.46 786.02 60.68 o 3 1 2 1068.44 1091.03 23.65 o 4 1 2 168.76 185.98 8.32 o 5 1 2 277.11 275.56 15.96 o 6 1 2 90.32 118.35 15.37 o 7 1 2 192.44 176.68 21.89 o -7 2 2 1116.17 895.72 29.72 o -6 2 2 2325.16 2366.36 149.98 o -5 2 2 3215.56 2951.84 157.43 o -4 2 2 4800.65 5325.78 271.74 o -3 2 2 10664.07 10839.98 420.24 o -2 2 2 7065.58 7486.76 431.49 o -1 2 2 7231.32 6547.73 449.30 o 0 2 2 10385.35 10037.19 841.28 o 1 2 2 6817.69 6146.04 465.27 o 2 2 2 7215.29 7431.23 421.25 o 3 2 2 10389.81 10355.76 606.84 o 4 2 2 5035.57 5587.80 235.66 o 5 2 2 3270.73 2991.12 157.36 o 6 2 2 2388.85 2326.49 161.60 o 7 2 2 1104.11 877.47 31.44 o -7 3 2 217.26 231.40 33.95 o -6 3 2 369.87 372.16 21.12 o -5 3 2 474.28 447.18 30.45 o -4 3 2 178.22 193.09 13.55 o -3 3 2 592.78 634.19 34.27 o -2 3 2 1000.95 947.15 40.23 o -1 3 2 794.54 735.19 36.44 o 0 3 2 1143.05 1248.89 49.17 o 1 3 2 783.62 737.97 34.26 o 2 3 2 990.39 924.60 31.85 o 3 3 2 592.08 574.04 29.45 o 4 3 2 177.98 185.49 8.30 o 5 3 2 473.67 401.00 26.44 o 6 3 2 363.53 340.90 15.32 o 7 3 2 210.83 199.98 22.50 o -7 4 2 1595.03 1776.81 336.93 o -6 4 2 23.28 115.98 16.17 o -5 4 2 4121.88 3842.09 271.87 o -4 4 2 83.77 142.11 15.51 o -3 4 2 7708.76 7475.56 478.71 o -2 4 2 2374.63 2102.99 80.83 o -1 4 2 17217.27 16168.49 1116.94 o 0 4 2 40.78 116.15 5.63 o 1 4 2 17323.86 17241.04 440.82 o 2 4 2 2412.61 2164.28 70.74 o 3 4 2 7800.73 7472.39 182.88 o 4 4 2 86.52 136.93 8.28 o 5 4 2 4157.05 3975.77 253.08 o 6 4 2 20.02 106.24 12.48 o 7 4 2 1602.54 1622.90 231.53 o -6 5 2 337.01 318.24 25.82 o -5 5 2 5.16 14.27 13.01 o -4 5 2 435.85 398.69 14.09 o -3 5 2 156.08 131.16 10.95 o -2 5 2 454.44 432.12 26.50 o -1 5 2 49.44 58.42 5.31 o 0 5 2 129.43 171.30 5.50 o 1 5 2 48.14 63.07 5.27 o 2 5 2 444.12 429.24 9.91 o 3 5 2 149.98 124.96 10.64 o 4 5 2 422.34 371.14 11.01 o 5 5 2 5.40 13.70 8.78 o 6 5 2 350.54 333.10 15.75 o -6 6 2 762.43 733.48 77.41 o -5 6 2 1350.61 1560.48 101.20 o -4 6 2 3103.01 2663.61 147.54 o -3 6 2 2276.92 2553.34 94.16 o -2 6 2 4350.07 3802.62 132.48 o -1 6 2 2105.81 2476.01 95.74 o 0 6 2 2086.74 2063.30 26.22 o 1 6 2 2211.19 2654.19 55.93 o 2 6 2 4261.46 3872.58 170.95 o 3 6 2 2384.23 2677.59 43.11 o 4 6 2 3089.59 2607.54 163.29 o 5 6 2 1344.73 1480.12 63.13 o 6 6 2 738.27 683.70 46.26 o -5 7 2 131.61 149.98 14.89 o -4 7 2 35.26 32.61 8.46 o -3 7 2 326.21 316.39 15.60 o -2 7 2 51.66 54.33 7.10 o -1 7 2 27.68 24.84 6.65 o 0 7 2 171.03 162.59 6.99 o 1 7 2 29.11 28.84 6.40 o 2 7 2 54.04 43.64 7.03 o 3 7 2 337.56 326.03 14.12 o 4 7 2 37.77 45.01 8.50 o 5 7 2 126.37 143.76 20.41 o -4 8 2 1682.39 1709.30 62.02 o -3 8 2 187.23 225.15 9.41 o -2 8 2 3346.36 3334.98 97.89 o -1 8 2 438.59 476.12 25.65 o 0 8 2 4479.12 4698.97 69.78 o 1 8 2 452.17 500.56 13.86 o 2 8 2 3337.28 3442.70 90.24 o 3 8 2 199.80 220.22 9.83 o 4 8 2 1713.34 1770.61 89.22 o -2 9 2 23.73 14.64 8.55 o -1 9 2 43.89 40.65 8.28 o 0 9 2 7.23 13.68 7.72 o 1 9 2 43.06 60.73 8.05 o 2 9 2 22.81 30.19 8.19 o 1 0 3 35618.59 41730.22 4557.59 o 2 0 3 10802.79 12670.04 1075.52 o 3 0 3 17339.11 18646.78 1031.29 o 4 0 3 103.54 165.63 12.25 o 5 0 3 5905.23 6155.99 108.13 o 6 0 3 20.91 105.37 14.30 o -6 1 3 961.39 902.01 50.83 o -5 1 3 25.65 39.16 9.09 o -4 1 3 296.85 285.60 8.83 o -3 1 3 537.29 590.82 30.43 o -2 1 3 2900.17 3181.50 195.42 o -1 1 3 598.20 649.01 61.84 o 0 1 3 213.96 280.88 3.91 o 1 1 3 597.95 605.36 55.65 o 2 1 3 2815.75 3060.99 232.42 o 3 1 3 520.62 572.48 8.54 o 4 1 3 282.94 256.83 8.63 o 5 1 3 29.26 52.99 10.27 o 6 1 3 981.30 873.73 19.61 o 7 1 3 103.51 84.52 21.94 o -7 2 3 811.71 782.69 29.67 o -6 2 3 1591.47 1545.70 137.05 o -5 2 3 2218.08 2378.47 134.63 o -4 2 3 5497.88 5603.09 438.06 o -3 2 3 9291.64 9959.73 431.50 o -2 2 3 13656.68 13931.80 757.25 o -1 2 3 11485.98 10942.03 915.35 o 0 2 3 17360.44 14698.61 2309.15 o 1 2 3 12031.30 11536.22 1158.78 o 2 2 3 13545.62 13403.48 852.20 o 3 2 3 9487.27 10101.60 664.61 o 4 2 3 5367.18 5339.94 198.92 o 5 2 3 2136.45 2318.16 105.10 o 6 2 3 1544.73 1481.92 72.51 o 7 2 3 852.47 867.36 31.54 o -7 3 3 449.94 363.12 24.59 o -6 3 3 72.85 83.06 10.44 o -5 3 3 200.79 253.70 18.91 o -4 3 3 176.34 161.60 8.08 o -3 3 3 2046.40 2004.84 94.61 o -2 3 3 126.15 153.07 12.08 o -1 3 3 35.47 35.20 4.34 o 0 3 3 718.08 658.04 45.97 o 1 3 3 38.01 27.49 4.24 o 2 3 3 130.17 136.60 5.39 o 3 3 3 2074.68 1864.65 77.88 o 4 3 3 168.64 144.32 11.04 o 5 3 3 186.85 189.72 11.46 o 6 3 3 74.80 98.62 13.32 o 7 3 3 427.50 358.98 31.67 o -7 4 3 103.16 173.76 18.37 o -6 4 3 2854.12 2962.09 239.81 o -5 4 3 14.34 126.75 11.78 o -4 4 3 5901.10 6022.22 388.10 o -3 4 3 675.62 671.08 19.51 o -2 4 3 9953.76 9200.95 385.35 o -1 4 3 1396.26 1257.60 123.48 o 0 4 3 14124.27 13899.07 624.08 o 1 4 3 1386.00 1301.83 65.10 o 2 4 3 9860.98 9145.49 364.68 o 3 4 3 688.02 674.09 37.27 o 4 4 3 5914.25 5663.73 304.33 o 5 4 3 17.74 118.78 9.41 o 6 4 3 2862.50 2747.89 246.38 o 7 4 3 107.11 176.41 18.05 o -6 5 3 137.30 122.08 11.47 o -5 5 3 126.07 158.06 11.51 o -4 5 3 49.89 56.91 7.75 o -3 5 3 238.80 241.16 13.52 o -2 5 3 328.96 297.68 15.00 o -1 5 3 556.86 539.00 21.23 o 0 5 3 17.81 18.31 4.94 o 1 5 3 556.97 551.61 19.86 o 2 5 3 333.10 312.33 7.29 o 3 5 3 241.57 231.47 10.14 o 4 5 3 43.44 46.55 7.59 o 5 5 3 135.91 143.69 9.56 o 6 5 3 142.32 124.24 16.58 o -6 6 3 512.09 665.12 57.12 o -5 6 3 1299.07 1168.89 84.48 o -4 6 3 1621.31 1865.27 97.69 o -3 6 3 2950.23 2648.45 145.75 o -2 6 3 3354.93 3249.70 132.53 o -1 6 3 5207.05 4668.39 227.15 o 0 6 3 2108.84 2511.37 74.55 o 1 6 3 5098.67 4781.36 105.30 o 2 6 3 3466.69 3460.65 131.44 o 3 6 3 2810.81 2523.78 27.96 o 4 6 3 1590.46 1776.57 79.38 o 5 6 3 1286.73 1098.06 58.24 o 6 6 3 509.93 631.12 55.34 o -5 7 3 .94 -.66 9.74 o -4 7 3 63.35 42.91 9.49 o -3 7 3 91.40 114.30 8.32 o -2 7 3 186.35 153.06 12.37 o -1 7 3 82.74 80.93 6.78 o 0 7 3 6.12 -1.44 8.74 o 1 7 3 76.94 69.82 6.87 o 2 7 3 193.08 166.73 7.76 o 3 7 3 91.08 108.34 10.22 o 4 7 3 66.58 71.99 8.53 o 5 7 3 .87 15.56 13.76 o -4 8 3 89.90 128.90 10.52 o -3 8 3 1622.14 1515.64 46.64 o -2 8 3 594.20 586.73 28.38 o -1 8 3 3575.27 3541.05 141.12 o 0 8 3 41.36 90.66 7.59 o 1 8 3 3536.11 3639.19 42.87 o 2 8 3 612.16 612.70 13.33 o 3 8 3 1596.40 1600.79 81.72 o 4 8 3 96.59 165.48 14.21 o -2 9 3 143.25 131.09 9.43 o -1 9 3 18.03 16.23 10.66 o 0 9 3 7.75 8.85 7.86 o 1 9 3 18.41 12.81 8.16 o 2 9 3 140.89 157.99 11.79 o 0 0 4 16377.61 18408.96 87.68 o 1 0 4 1445.85 1433.52 99.94 o 2 0 4 16905.41 18713.79 1757.22 o 3 0 4 1139.23 1205.28 83.27 o 4 0 4 11525.53 12702.22 464.52 o 5 0 4 171.98 211.11 16.51 o 6 0 4 4569.89 4198.13 133.05 o -6 1 4 227.40 190.40 25.20 o -5 1 4 171.68 188.91 18.62 o -4 1 4 838.32 866.92 43.43 o -3 1 4 1226.90 1427.16 110.69 o -2 1 4 302.19 318.03 23.12 o -1 1 4 838.32 803.78 80.63 o 0 1 4 384.00 485.06 5.07 o 1 1 4 832.83 769.94 88.49 o 2 1 4 306.87 301.27 20.08 o 3 1 4 1218.16 1388.69 38.07 o 4 1 4 836.77 896.12 37.64 o 5 1 4 186.41 186.86 17.24 o 6 1 4 232.43 224.97 15.03 o 7 1 4 317.76 266.66 23.51 o -7 2 4 1251.07 989.95 32.81 o -6 2 4 1527.50 1623.23 105.58 o -5 2 4 2472.19 2598.34 153.74 o -4 2 4 3147.94 3331.01 253.99 o -3 2 4 6546.42 6731.63 317.53 o -2 2 4 9919.50 10508.70 674.70 o -1 2 4 20618.69 19249.81 1492.02 o 0 2 4 23481.67 23677.22 2459.74 o 1 2 4 19975.65 18494.20 1722.99 o 2 2 4 10014.06 10466.71 771.43 o 3 2 4 6348.47 6355.47 352.60 o 4 2 4 3165.75 3317.71 130.28 o 5 2 4 2553.33 2516.95 190.79 o 6 2 4 1514.40 1652.23 116.26 o 7 2 4 1210.26 1006.38 33.21 o -7 3 4 44.45 70.37 30.58 o -6 3 4 247.79 274.86 17.83 o -5 3 4 155.03 171.68 12.70 o -4 3 4 16.64 35.79 7.38 o -3 3 4 749.59 730.63 30.04 o -2 3 4 190.38 172.51 13.70 o -1 3 4 100.41 121.83 11.51 o 0 3 4 .02 13.28 4.42 o 1 3 4 93.26 103.28 4.54 o 2 3 4 199.17 174.10 9.09 o 3 3 4 760.42 666.47 37.62 o 4 3 4 19.56 36.19 7.50 o 5 3 4 146.82 130.67 13.54 o 6 3 4 248.58 260.90 11.65 o 7 3 4 43.18 71.81 20.60 o -7 4 4 2112.39 2028.51 441.90 o 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