# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' TREF in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 538.22 _exptl_crystal_F_000 2064.00 _reflns_d_resolution_high 0.7700 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 20.7760 _cell_length_b 21.4410 _cell_length_c 8.2660 _cell_angle_alpha 90.000 _cell_angle_beta 103.940 _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 4 0 0 61276.49 64488.96 2143.68 o 6 0 0 26911.54 25739.00 635.95 o 8 0 0 8512.41 7220.15 335.54 o 10 0 0 68050.86 67194.17 2676.28 o 12 0 0 124201.58 130941.38 9190.21 o 14 0 0 89236.16 91193.21 4159.13 o 16 0 0 57449.15 55638.66 1965.02 o 18 0 0 48607.00 46187.38 2808.92 o 20 0 0 34308.88 35296.34 2227.76 o 22 0 0 15196.52 14462.08 1068.61 o 3 1 0 8175.77 9435.76 133.29 o 5 1 0 1106.13 1471.95 46.15 o 7 1 0 562.44 699.30 50.27 o 9 1 0 102.83 240.58 32.47 o 11 1 0 7523.78 7688.69 198.41 o 13 1 0 514.31 453.07 84.78 o 15 1 0 67.67 6.09 32.79 o 17 1 0 61.08 -62.79 71.74 o 19 1 0 342.41 253.42 107.32 o 21 1 0 182.91 185.78 94.28 o 23 1 0 76.67 81.23 76.41 o 4 2 0 289682.03 313008.25 13006.82 o 6 2 0 37289.65 34779.55 1687.89 o 8 2 0 46067.68 41718.91 1760.56 o 10 2 0 104074.70 106810.35 3335.23 o 12 2 0 61262.25 58897.73 1721.33 o 14 2 0 70132.18 68143.27 1914.02 o 16 2 0 53164.57 52600.67 1939.03 o 18 2 0 41928.27 43213.12 1703.55 o 20 2 0 27289.12 24152.24 2345.64 o 22 2 0 10809.64 8841.23 1198.79 o 24 2 0 9769.23 13843.47 5667.66 o 1 3 0 4040.11 4452.18 93.99 o 3 3 0 81.34 212.11 29.15 o 5 3 0 223.97 409.05 46.88 o 7 3 0 119.35 193.51 28.89 o 9 3 0 17.67 20.55 25.69 o 11 3 0 1117.29 780.95 82.12 o 13 3 0 18.00 91.22 48.50 o 15 3 0 168.86 294.90 86.69 o 17 3 0 1208.52 1214.45 160.05 o 19 3 0 152.06 101.73 77.78 o 21 3 0 2.76 49.06 54.24 o 23 3 0 2.73 24.22 50.09 o 0 4 0 89848.49 88413.66 3317.65 o 2 4 0 17903.09 17528.91 373.35 o 4 4 0 61446.92 59139.27 1702.94 o 6 4 0 51922.70 53892.27 1327.42 o 8 4 0 20317.89 20242.98 440.74 o 10 4 0 26154.37 23089.14 1053.99 o 12 4 0 15562.75 13634.07 437.71 o 14 4 0 39060.61 38819.77 1842.08 o 16 4 0 25369.41 20855.79 2749.57 o 18 4 0 22622.46 28669.16 4229.60 o 20 4 0 3634.57 17222.00 8450.54 o 22 4 0 3182.02 3545.51 513.39 o 24 4 0 4554.82 5251.85 1252.77 o 1 5 0 11611.46 12112.08 320.06 o 3 5 0 1100.37 1282.44 96.09 o 5 5 0 3420.44 3312.50 161.80 o 7 5 0 52.65 97.83 33.50 o 9 5 0 27.35 63.25 31.00 o 11 5 0 4821.65 5018.23 255.14 o 13 5 0 1646.04 1571.87 142.83 o 15 5 0 740.98 701.96 141.17 o 17 5 0 51.51 28.77 62.33 o 19 5 0 287.60 173.04 92.03 o 21 5 0 17.74 139.71 123.51 o 23 5 0 199.07 144.66 127.99 o 25 5 0 10.42 -5.36 55.82 o 0 6 0 16984.22 15590.95 622.10 o 2 6 0 8308.94 8401.55 271.63 o 4 6 0 4570.51 4626.17 208.39 o 6 6 0 11024.71 10598.93 384.64 o 8 6 0 178.69 371.62 89.06 o 10 6 0 486.03 567.72 80.03 o 12 6 0 88.86 160.73 59.75 o 14 6 0 3838.71 3618.70 237.18 o 16 6 0 239.77 545.47 138.52 o 18 6 0 662.29 644.82 167.73 o 20 6 0 44.82 69.31 74.71 o 22 6 0 31.72 1177.55 670.40 o 24 6 0 57.72 -106.45 120.16 o 1 7 0 1357.45 1518.16 121.61 o 3 7 0 117.39 311.54 64.07 o 5 7 0 4747.36 4425.15 185.85 o 7 7 0 66.11 128.46 44.99 o 9 7 0 53.41 74.40 40.09 o 11 7 0 117.18 97.89 52.15 o 13 7 0 37.17 849.86 629.92 o 15 7 0 1660.46 1420.71 158.89 o 17 7 0 458.52 524.88 130.85 o 19 7 0 152.56 187.88 165.08 o 21 7 0 27.13 115.95 96.83 o 23 7 0 0.26 52.99 93.95 o 25 7 0 245.88 118.77 136.59 o 0 8 0 3973.97 4013.11 284.86 o 2 8 0 14862.14 14157.22 436.01 o 4 8 0 41237.78 40944.91 1106.94 o 6 8 0 38995.50 40443.25 1116.62 o 8 8 0 14315.15 15117.93 634.88 o 10 8 0 22828.92 22061.59 630.92 o 12 8 0 23354.06 23359.70 783.88 o 14 8 0 3678.52 3315.13 255.19 o 16 8 0 11573.61 11526.45 517.47 o 18 8 0 6383.13 5885.49 415.66 o 20 8 0 3157.65 3257.48 346.42 o 22 8 0 2495.09 2931.82 391.35 o 24 8 0 3100.99 2782.76 427.86 o 1 9 0 6915.84 7039.09 285.99 o 3 9 0 721.79 624.90 89.10 o 5 9 0 272.81 255.21 65.31 o 7 9 0 2349.63 3744.90 663.89 o 9 9 0 1200.23 1347.78 155.58 o 11 9 0 3593.76 4298.58 618.45 o 13 9 0 930.61 2594.01 747.25 o 15 9 0 14934.70 19505.89 3570.95 o 17 9 0 130.08 10.32 56.31 o 19 9 0 78.81 141.13 182.49 o 21 9 0 93.66 94.24 101.02 o 23 9 0 176.56 75.17 113.06 o 0 10 0 46464.96 47756.06 2000.14 o 2 10 0 59260.39 59192.59 1838.36 o 4 10 0 16954.08 13598.50 473.13 o 6 10 0 73547.70 70707.38 2245.56 o 8 10 0 103387.75 100527.09 4071.62 o 10 10 0 57634.98 57349.02 1665.71 o 12 10 0 58001.04 56821.84 1935.18 o 14 10 0 55428.02 49207.78 3785.11 o 16 10 0 23478.54 22669.46 985.08 o 18 10 0 18769.99 17448.28 782.46 o 20 10 0 16061.78 16152.76 909.32 o 22 10 0 7308.29 7480.13 624.53 o 24 10 0 6973.55 7068.23 665.78 o 1 11 0 9211.50 8343.93 374.29 o 3 11 0 2381.29 1949.25 172.58 o 5 11 0 5762.12 5870.40 461.46 o 7 11 0 7861.80 9281.55 1578.93 o 9 11 0 10875.87 10169.44 877.35 o 11 11 0 8584.78 26888.07 1522.09 o 13 11 0 346.29 211.65 86.32 o 15 11 0 17.50 -16.11 39.64 o 17 11 0 439.93 7870.87 1467.70 o 19 11 0 3923.67 8602.01 1549.62 o 21 11 0 1261.65 1130.86 276.81 o 23 11 0 630.78 547.87 232.20 o 0 12 0 93814.49 93206.10 4510.61 o 2 12 0 104728.55 106510.73 3755.21 o 4 12 0 88982.15 87304.18 2991.22 o 6 12 0 108700.41 104794.45 3823.99 o 8 12 0 52323.91 49191.36 1729.04 o 10 12 0 64881.88 63010.77 2286.56 o 12 12 0 67723.11 66066.20 2440.28 o 14 12 0 39012.93 36969.39 1403.69 o 16 12 0 26969.03 26674.94 948.01 o 18 12 0 29151.72 27602.78 1340.83 o 20 12 0 10772.23 11341.69 691.78 o 22 12 0 10742.76 11234.17 838.99 o 1 13 0 8855.55 7418.05 419.46 o 3 13 0 6668.60 5708.30 364.07 o 5 13 0 6995.93 6703.23 466.97 o 7 13 0 7204.21 25314.71 4521.65 o 9 13 0 4619.41 9430.38 2338.75 o 11 13 0 2844.97 2823.65 328.80 o 13 13 0 939.63 911.78 230.71 o 15 13 0 2899.58 7471.10 2634.65 o 17 13 0 3099.30 8944.84 3097.83 o 19 13 0 4027.22 8451.08 772.74 o 21 13 0 384.36 2334.07 1027.02 o 23 13 0 787.68 2502.89 1525.77 o 0 14 0 116518.16 117059.54 6282.89 o 2 14 0 106651.34 107990.55 4077.72 o 4 14 0 62287.82 60425.13 2187.86 o 6 14 0 44645.51 44815.55 1672.97 o 8 14 0 32332.97 32194.52 1341.95 o 10 14 0 39949.70 37008.23 1736.82 o 12 14 0 30266.68 30017.73 1069.10 o 14 14 0 26745.75 25869.43 1126.27 o 16 14 0 28705.97 29316.06 1359.90 o 18 14 0 20404.15 20247.84 994.79 o 20 14 0 11770.98 11377.71 892.70 o 22 14 0 9729.25 9449.56 874.64 o 1 15 0 393.99 387.54 128.24 o 3 15 0 3792.84 2533.44 281.11 o 5 15 0 7375.96 7344.57 554.95 o 7 15 0 8100.26 11912.06 2053.35 o 9 15 0 2775.22 2849.52 454.79 o 11 15 0 1908.49 2141.43 672.03 o 13 15 0 3058.42 6515.78 1860.76 o 15 15 0 2891.94 3966.71 1308.56 o 17 15 0 1339.59 5876.01 1992.20 o 19 15 0 1629.23 6380.20 1929.80 o 21 15 0 616.22 3466.39 1465.35 o 0 16 0 52124.18 51784.77 2803.08 o 2 16 0 31577.22 32834.36 1325.13 o 4 16 0 17792.96 17415.78 879.33 o 6 16 0 10923.34 10781.59 623.30 o 8 16 0 9669.91 9816.59 602.54 o 10 16 0 15701.92 14562.74 921.82 o 12 16 0 20195.46 18383.70 934.49 o 14 16 0 13626.98 13296.49 773.75 o 16 16 0 9863.14 9737.35 659.48 o 18 16 0 5206.10 5137.79 380.55 o 20 16 0 6860.67 6998.19 678.36 o 1 17 0 3275.53 2788.87 318.42 o 3 17 0 894.30 780.52 182.40 o 5 17 0 667.61 574.49 166.63 o 7 17 0 632.89 1591.70 663.31 o 9 17 0 190.40 2005.73 1143.26 o 11 17 0 855.91 671.53 187.80 o 13 17 0 756.87 601.90 141.06 o 15 17 0 748.35 552.15 172.47 o 17 17 0 945.70 2480.31 1123.97 o 19 17 0 220.78 2077.17 1210.74 o 0 18 0 11199.20 11233.26 960.63 o 2 18 0 170.78 327.21 139.14 o 4 18 0 20.10 188.18 116.18 o 6 18 0 1057.96 1102.40 224.67 o 8 18 0 408.68 550.56 172.75 o 10 18 0 777.76 675.96 194.22 o 12 18 0 2473.13 2338.95 314.45 o 14 18 0 511.67 427.35 149.63 o 16 18 0 959.22 795.53 255.76 o 18 18 0 78.93 -83.92 162.00 o 1 19 0 0.42 -12.55 64.40 o 3 19 0 1994.55 1790.80 284.50 o 5 19 0 422.07 384.41 155.63 o 7 19 0 106.42 29.12 82.71 o 9 19 0 112.27 105.56 107.11 o 11 19 0 2920.73 2781.89 434.37 o 13 19 0 3.21 154.41 161.12 o 15 19 0 711.14 587.79 263.59 o 17 19 0 316.95 283.56 164.81 o 19 19 0 16.75 -76.36 111.11 o 0 20 0 43722.42 45801.28 2918.21 o 2 20 0 15752.59 16596.02 1020.86 o 4 20 0 1003.21 1115.89 246.30 o 6 20 0 1641.75 1638.74 295.76 o 8 20 0 55.91 141.71 130.82 o 10 20 0 370.53 523.15 199.53 o 12 20 0 2872.39 2297.98 361.52 o 14 20 0 2795.03 2411.36 384.19 o 16 20 0 2039.93 1762.72 328.91 o 18 20 0 2885.68 1849.84 481.94 o 1 21 0 663.35 451.01 190.28 o 3 21 0 2741.81 2547.50 373.06 o 5 21 0 2660.40 2489.30 372.11 o 7 21 0 1097.29 1140.58 309.87 o 9 21 0 872.59 567.02 222.20 o 11 21 0 538.53 745.13 283.84 o 13 21 0 2184.43 1731.79 356.85 o 15 21 0 1609.28 2839.60 906.44 o 17 21 0 2064.31 3809.48 1179.52 o 0 22 0 23318.05 25772.48 2033.18 o 2 22 0 19331.68 20582.23 1230.88 o 4 22 0 13795.27 15169.92 1001.96 o 6 22 0 8511.88 8830.91 738.16 o 8 22 0 7485.01 7603.49 702.27 o 10 22 0 10946.03 10617.56 886.53 o 12 22 0 11156.26 11050.77 927.37 o 14 22 0 10386.51 10415.58 683.78 o 16 22 0 10347.79 9581.01 828.55 o 1 23 0 6809.48 5673.94 631.22 o 3 23 0 5215.90 5173.19 587.50 o 5 23 0 3941.68 3534.86 493.29 o 7 23 0 3250.66 3440.97 496.41 o 9 23 0 4382.76 4246.94 605.96 o 11 23 0 2390.53 3845.23 1190.34 o 13 23 0 3386.94 5067.91 1538.64 o 0 24 0 27817.29 29416.78 2457.78 o 2 24 0 20206.81 22516.36 1521.32 o 4 24 0 17044.32 18421.92 1260.07 o 6 24 0 12643.35 13799.65 1071.81 o 8 24 0 10530.38 11262.34 971.47 o 10 24 0 15038.99 14068.11 1163.18 o 12 24 0 16834.07 14800.27 1234.67 o 1 25 0 10824.40 10160.79 939.75 o 3 25 0 5585.39 5652.04 688.73 o 5 25 0 5305.17 4998.75 652.18 o 7 25 0 3137.94 3065.32 529.27 o 9 25 0 3878.10 3044.19 549.70 o 11 25 0 5920.48 6535.24 1174.95 o 0 26 0 20554.85 22581.58 2220.15 o 2 26 0 15328.55 16858.55 1313.05 o 4 26 0 11863.26 13466.98 1208.64 o 6 26 0 11368.95 12840.20 1127.26 o 8 26 0 11228.91 11854.41 1106.77 o 1 27 0 5529.15 5914.97 772.64 o 3 27 0 2960.78 2832.56 574.28 o 5 27 0 2143.74 1874.48 455.04 o -23 1 1 340.90 163.27 112.22 o -21 1 1 21.54 66.49 38.44 o -19 1 1 35.60 53.11 36.71 o -17 1 1 504.91 375.78 75.13 o -15 1 1 360.16 269.49 57.54 o -13 1 1 3052.75 3006.45 356.21 o -11 1 1 3785.21 3681.25 171.42 o -9 1 1 1612.12 1625.60 97.50 o -7 1 1 10850.19 10915.85 258.50 o -5 1 1 22599.84 25003.89 510.40 o -3 1 1 10717.20 10877.06 162.24 o 1 1 1 183.67 554.01 31.46 o 3 1 1 9536.73 9722.62 197.37 o 5 1 1 20937.79 22208.73 388.73 o 7 1 1 862.61 1007.37 60.84 o 9 1 1 873.65 1024.66 66.24 o 11 1 1 11940.97 12539.50 349.66 o 13 1 1 315.00 294.38 93.56 o 15 1 1 41.98 101.53 42.08 o 17 1 1 1662.29 1749.05 149.72 o 19 1 1 12.97 -0.93 46.86 o 21 1 1 21.24 18.42 50.47 o 23 1 1 521.83 420.17 132.22 o -26 2 1 3480.43 4698.38 1062.58 o -22 2 1 10199.79 7843.60 479.13 o -20 2 1 6983.66 8070.74 560.06 o -18 2 1 7374.89 735.73 111.71 o -16 2 1 3745.72 3413.48 309.53 o -14 2 1 14816.84 12656.69 1464.02 o -12 2 1 30289.84 25733.03 3071.49 o -10 2 1 93275.81 92073.27 3415.64 o -8 2 1 64303.75 62892.05 1921.83 o -6 2 1 24462.85 24084.99 627.67 o -4 2 1 57109.68 57799.91 1906.79 o -2 2 1 31656.82 31285.37 672.27 o 0 2 1 1491.49 1795.76 73.70 o 2 2 1 94645.88 100939.74 2183.41 o 4 2 1 47635.99 50523.27 1120.89 o 6 2 1 24456.16 22533.09 852.18 o 8 2 1 74090.15 75820.89 2144.11 o 10 2 1 23935.55 24122.55 619.70 o 12 2 1 4398.45 4203.01 180.06 o 14 2 1 7693.25 7276.41 314.90 o 16 2 1 9605.20 12897.81 2166.54 o 18 2 1 13005.98 11878.42 600.25 o 20 2 1 8092.18 8159.34 470.39 o 22 2 1 7293.66 6819.59 605.52 o 24 2 1 3747.15 3688.89 699.93 o -23 3 1 16.72 102.49 75.53 o -21 3 1 281.76 147.11 124.29 o -19 3 1 63.22 27.65 82.29 o -17 3 1 445.37 351.26 122.51 o -15 3 1 2763.30 3851.41 808.61 o -13 3 1 3.47 70.11 61.34 o -11 3 1 362.41 1341.69 473.57 o -9 3 1 1457.43 2664.29 549.14 o -7 3 1 1303.83 1380.45 80.85 o -5 3 1 4801.47 4880.19 220.24 o -3 3 1 666.88 862.32 67.69 o -1 3 1 1642.94 1742.68 59.31 o 1 3 1 4631.29 4637.04 108.94 o 3 3 1 23411.08 23891.36 506.10 o 5 3 1 7555.65 8368.86 179.48 o 7 3 1 2071.31 1979.97 98.69 o 9 3 1 661.78 975.60 78.58 o 11 3 1 40.23 85.62 49.61 o 13 3 1 0.90 19.46 32.90 o 15 3 1 1.04 5.88 37.80 o 17 3 1 320.05 1214.90 564.17 o 19 3 1 36.59 27.28 54.36 o 21 3 1 163.16 94.81 67.12 o 23 3 1 731.85 505.08 260.62 o 25 3 1 90.25 82.00 135.48 o -26 4 1 11211.09 14157.02 2154.92 o -24 4 1 15747.49 16308.74 3665.75 o -22 4 1 27191.04 38178.41 9697.82 o -20 4 1 23562.35 28494.08 1797.53 o -18 4 1 17742.06 19745.89 1014.51 o -16 4 1 12653.93 12622.63 651.91 o -14 4 1 52967.29 53151.50 2131.39 o -12 4 1 77065.08 75447.39 2752.40 o -10 4 1 100795.97 99308.33 3633.73 o -8 4 1 130101.40 128170.45 5910.38 o -6 4 1 129095.60 123700.45 4506.17 o -4 4 1 103794.36 101412.98 3381.26 o -2 4 1 282768.22 288162.72 11944.03 o 0 4 1 150358.36 154076.80 5009.12 o 2 4 1 59323.55 59602.60 1311.16 o 4 4 1 110880.37 111025.98 3271.50 o 6 4 1 134885.34 141370.64 4179.81 o 8 4 1 116286.65 106346.39 6653.30 o 10 4 1 73087.30 70619.55 2106.32 o 12 4 1 38542.18 36716.42 1051.65 o 14 4 1 22905.93 22638.10 734.96 o 16 4 1 27185.27 27463.13 773.72 o 18 4 1 30845.46 28142.46 3901.88 o 20 4 1 18493.33 22283.28 1628.53 o 22 4 1 18345.76 17620.27 1849.18 o 24 4 1 8810.90 9913.25 1439.34 o -25 5 1 2.99 -1.59 96.44 o -23 5 1 573.43 435.52 210.59 o -21 5 1 3.33 703.68 629.44 o -19 5 1 725.81 1955.23 1131.02 o -17 5 1 3264.47 4648.68 1324.65 o -15 5 1 8451.53 8438.21 610.77 o -13 5 1 3709.98 3365.69 265.64 o -11 5 1 2794.42 2778.17 250.78 o -9 5 1 6195.24 6799.54 469.64 o -7 5 1 10310.11 11187.89 387.18 o -5 5 1 5387.66 6726.66 257.98 o -3 5 1 150.68 120.48 37.66 o -1 5 1 4815.21 5174.91 192.88 o 1 5 1 17766.04 18041.65 440.11 o 3 5 1 12719.18 12155.24 268.05 o 5 5 1 28994.31 26420.03 2099.44 o 7 5 1 17721.25 18170.46 524.30 o 9 5 1 932.66 1108.15 79.57 o 11 5 1 351.48 404.73 77.59 o 13 5 1 34.40 65.17 59.18 o 15 5 1 9.51 109.14 89.89 o 17 5 1 1711.82 1891.80 530.57 o 19 5 1 1966.18 1528.34 425.47 o 21 5 1 389.86 342.48 174.81 o 23 5 1 178.91 85.00 62.96 o 25 5 1 14.26 63.79 88.60 o -26 6 1 14917.22 19218.33 2385.94 o -24 6 1 15381.88 20535.85 1268.61 o -22 6 1 34100.52 34669.12 1942.05 o -20 6 1 39734.37 41380.36 2585.99 o -18 6 1 24289.24 25897.60 1369.97 o -16 6 1 37388.88 36236.99 1550.94 o -14 6 1 66280.03 64646.35 2218.11 o -12 6 1 75266.18 74105.60 2788.52 o -10 6 1 110792.52 114234.34 6555.98 o -8 6 1 175443.34 172313.67 7357.10 o -6 6 1 135800.77 127573.59 4835.16 o -4 6 1 139529.91 132284.84 4312.12 o -2 6 1 129649.77 126398.97 4033.04 o 0 6 1 72453.22 71501.37 1977.45 o 2 6 1 81138.51 79454.38 2267.92 o 4 6 1 165503.23 166691.56 5262.24 o 6 6 1 209450.97 184324.28 15597.86 o 8 6 1 210288.48 210336.34 8256.17 o 10 6 1 86201.31 83281.32 2311.72 o 12 6 1 56180.92 53615.23 1707.07 o 14 6 1 59285.22 59140.68 1816.03 o 16 6 1 39806.39 38219.44 1530.17 o 18 6 1 36156.16 35182.66 1455.17 o 20 6 1 29742.35 31619.71 3130.90 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