# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1512.46 _exptl_crystal_F_000 4750.81 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 24.4000 _cell_length_b 16.1419 _cell_length_c 24.5942 _cell_angle_alpha 90.000 _cell_angle_beta 110.252 _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 51561.33 34744.04 2303.28 o 6 0 0 38034.59 40585.00 1886.21 o 8 0 0 804265.44 871274.19 37203.71 o 10 0 0 242261.73 251493.58 10880.00 o 12 0 0 11887.18 13773.81 922.19 o 14 0 0 31943.60 33517.19 1776.90 o 16 0 0 93248.31 82869.52 3916.49 o 18 0 0 36421.06 32138.89 2903.79 o 20 0 0 6293.98 6100.33 893.86 o 22 0 0 1012.13 611.61 1164.99 o 24 0 0 29693.53 27141.91 1886.45 o 26 0 0 8807.53 8182.45 1313.28 o 28 0 0 6044.07 7227.44 2295.27 o 1 1 0 40530.68 -48.38 32.25 o 3 1 0 151625.73 178156.41 5430.90 o 5 1 0 198241.17 225783.00 6176.09 o 7 1 0 435148.13 477581.75 14550.53 o 9 1 0 5136.97 6224.43 907.63 o 11 1 0 568.91 124.59 208.98 o 13 1 0 172804.20 174396.25 6256.46 o 15 1 0 176729.50 169800.63 5326.98 o 17 1 0 6548.04 7304.28 603.38 o 19 1 0 1226.73 2012.28 508.91 o 21 1 0 28274.39 26077.83 1206.75 o 23 1 0 76276.12 72361.23 2609.98 o 25 1 0 8269.27 10068.50 1345.98 o 27 1 0 1771.90 1058.79 1464.66 o 29 1 0 6218.96 5775.42 1753.20 o 0 2 0 622137.25 660726.25 23227.12 o 2 2 0 80904.13 91895.11 2877.96 o 4 2 0 52607.42 58947.93 1544.90 o 6 2 0 57055.36 64688.46 1698.77 o 8 2 0 40974.82 41698.98 1266.83 o 10 2 0 30011.56 32442.15 1305.50 o 12 2 0 87780.95 93280.95 3002.07 o 14 2 0 24864.81 26201.43 1060.43 o 16 2 0 11911.37 13145.58 1050.90 o 18 2 0 4531.22 4969.21 750.03 o 20 2 0 42477.36 37153.60 1494.47 o 22 2 0 3263.65 3258.80 624.80 o 24 2 0 12765.74 13365.20 1198.34 o 26 2 0 2198.84 1619.33 911.16 o 28 2 0 6475.03 8118.93 1277.03 o 1 3 0 3839.03 4196.27 181.03 o 3 3 0 113899.05 128551.52 3238.02 o 5 3 0 3993.83 4520.59 354.01 o 7 3 0 71596.02 83069.27 2172.34 o 9 3 0 3952.41 4668.08 321.26 o 11 3 0 112107.71 113995.09 3250.56 o 13 3 0 10382.63 11211.42 627.15 o 15 3 0 2937.00 3102.47 455.69 o 17 3 0 12908.40 12455.82 770.44 o 19 3 0 39776.98 37312.19 2008.18 o 21 3 0 1541.70 2071.64 573.88 o 23 3 0 5552.24 7277.38 962.90 o 25 3 0 12812.15 12158.76 1270.52 o 27 3 0 8309.08 10745.65 1609.30 o 29 3 0 691.01 466.58 1150.66 o 0 4 0 133289.47 148454.36 5317.10 o 2 4 0 166011.55 176047.77 4448.09 o 4 4 0 96529.66 101737.59 2875.85 o 6 4 0 150832.92 157628.70 3686.24 o 8 4 0 98021.83 96090.93 2517.21 o 10 4 0 115721.54 122076.37 3185.93 o 12 4 0 13367.58 13636.54 613.31 o 14 4 0 67134.21 67978.78 2060.36 o 16 4 0 9937.69 12182.61 1198.05 o 18 4 0 16185.11 15793.79 1163.77 o 20 4 0 4716.52 4986.22 1241.32 o 22 4 0 368.21 853.40 714.73 o 24 4 0 732.16 144.64 826.90 o 26 4 0 124.48 841.20 1031.79 o 28 4 0 237.63 429.58 1421.10 o 1 5 0 9611.56 9547.92 358.07 o 3 5 0 74589.96 78742.00 2249.44 o 5 5 0 17710.07 17648.73 627.06 o 7 5 0 72419.91 71262.43 1894.46 o 9 5 0 17631.92 19246.67 733.57 o 11 5 0 4250.51 4767.35 330.52 o 13 5 0 53502.96 55739.52 1739.03 o 15 5 0 142976.66 135423.02 4046.81 o 17 5 0 36538.97 36333.33 2060.96 o 19 5 0 9600.71 10012.39 953.33 o 21 5 0 72198.06 68135.23 3666.29 o 23 5 0 78008.57 73797.78 3176.82 o 25 5 0 11714.72 13216.63 2024.38 o 27 5 0 2829.73 1763.26 1307.63 o 0 6 0 506172.22 559486.81 19821.41 o 2 6 0 55157.79 56486.35 1505.26 o 4 6 0 21706.79 25212.45 941.99 o 6 6 0 73590.41 82649.33 2405.03 o 8 6 0 434734.66 454326.72 11336.98 o 10 6 0 171596.06 175274.55 4160.06 o 12 6 0 12451.83 12471.25 526.06 o 14 6 0 28.77 358.54 412.52 o 16 6 0 128725.34 126443.34 4172.38 o 18 6 0 50343.34 48349.07 2189.14 o 20 6 0 5465.60 5460.31 863.56 o 22 6 0 199.06 -32.71 874.88 o 24 6 0 9954.74 10435.25 1191.25 o 26 6 0 1461.14 1088.86 1193.36 o 28 6 0 6509.55 9556.26 1419.29 o 1 7 0 56847.55 51613.53 1404.16 o 3 7 0 233113.75 233483.50 6493.53 o 5 7 0 44036.70 46042.04 1581.42 o 7 7 0 90443.87 85384.34 2497.60 o 9 7 0 85556.50 91447.44 2422.15 o 11 7 0 109944.13 111887.99 2935.95 o 13 7 0 5457.41 6001.84 555.21 o 15 7 0 78795.23 76251.91 2364.26 o 17 7 0 291.52 928.01 572.02 o 19 7 0 22502.91 22492.67 1382.60 o 21 7 0 2423.05 1978.84 762.44 o 23 7 0 18204.18 20216.51 1500.95 o 25 7 0 1040.87 351.93 1148.77 o 27 7 0 13953.16 14704.37 1571.75 o 0 8 0 150787.38 170693.53 6176.43 o 2 8 0 196115.25 196497.31 4994.81 o 4 8 0 486758.25 484294.63 13343.81 o 6 8 0 200893.66 211936.31 6596.07 o 8 8 0 27248.90 27985.12 989.03 o 10 8 0 15596.49 14969.53 676.90 o 12 8 0 180812.33 174980.22 5288.15 o 14 8 0 58575.02 57178.60 1854.85 o 16 8 0 1546.63 1014.62 474.68 o 18 8 0 80.76 199.75 502.71 o 20 8 0 39709.48 37175.92 1783.60 o 22 8 0 16247.38 17097.75 1413.01 o 24 8 0 6935.87 7146.19 948.89 o 26 8 0 1106.32 1194.29 971.88 o 1 9 0 103674.55 103409.56 2717.76 o 3 9 0 142577.88 134578.30 3838.34 o 5 9 0 15993.49 15761.78 663.82 o 7 9 0 25193.52 23933.17 892.81 o 9 9 0 115882.85 115393.85 3353.63 o 11 9 0 160941.78 149668.92 5452.30 o 13 9 0 7943.97 7103.69 651.47 o 15 9 0 116.85 -403.94 451.07 o 17 9 0 33807.91 31018.96 1245.47 o 19 9 0 67858.71 61772.02 2307.48 o 21 9 0 14473.83 12481.58 1017.08 o 23 9 0 390.85 -402.69 717.75 o 25 9 0 17312.41 16050.29 2411.13 o 0 10 0 3900.28 4261.58 492.96 o 2 10 0 64998.13 63958.84 1763.97 o 4 10 0 204839.56 201292.03 5676.02 o 6 10 0 116164.33 117035.23 3394.69 o 8 10 0 8093.62 8555.31 542.01 o 10 10 0 3196.74 4257.31 469.36 o 12 10 0 66671.14 64307.36 2052.14 o 14 10 0 27644.05 26479.19 1213.84 o 16 10 0 1452.04 2121.62 595.81 o 18 10 0 116.14 334.89 538.45 o 20 10 0 14539.86 13700.30 1060.83 o 22 10 0 637.34 152.07 721.05 o 24 10 0 3561.07 2742.40 956.13 o 26 10 0 572.16 304.47 1188.24 o 1 11 0 1146.24 1727.48 323.63 o 3 11 0 3584.60 3583.57 413.58 o 5 11 0 6183.80 6622.23 506.59 o 7 11 0 134.42 21.73 344.85 o 9 11 0 1786.79 1725.33 422.24 o 11 11 0 20196.65 20190.76 1043.92 o 13 11 0 862.94 67.01 512.82 o 15 11 0 2518.72 3090.95 899.60 o 17 11 0 2177.09 1700.88 625.46 o 19 11 0 11764.07 13076.95 1011.25 o 21 11 0 340.52 1462.93 886.50 o 23 11 0 2143.34 3332.77 888.77 o 25 11 0 3604.86 5814.11 1433.22 o 0 12 0 434.84 894.13 474.31 o 2 12 0 4646.64 4442.37 480.42 o 4 12 0 6003.72 6132.37 530.47 o 6 12 0 2499.61 2343.44 437.88 o 8 12 0 1276.31 1313.44 526.21 o 10 12 0 355.74 -669.08 446.05 o 12 12 0 12508.76 12308.37 835.63 o 14 12 0 342.40 415.51 532.13 o 16 12 0 707.16 746.76 844.03 o 18 12 0 3050.67 2887.18 748.67 o 20 12 0 2429.21 2775.22 893.98 o 22 12 0 909.21 993.38 968.88 o 24 12 0 175.09 -596.32 1079.88 o 1 13 0 15607.02 16163.55 691.12 o 3 13 0 49869.94 50494.76 1872.92 o 5 13 0 304.81 411.07 542.59 o 7 13 0 812.49 459.90 415.62 o 9 13 0 21534.85 19562.22 2302.58 o 11 13 0 84007.70 81103.45 2528.02 o 13 13 0 10345.09 10456.73 1174.14 o 15 13 0 450.76 236.79 582.21 o 17 13 0 21780.44 22200.26 1264.37 o 19 13 0 45665.45 46913.84 2115.28 o 21 13 0 4078.95 3614.58 1179.40 o 23 13 0 31.19 499.62 1140.53 o 0 14 0 3763.47 2671.54 642.82 o 2 14 0 59947.46 55589.92 2454.77 o 4 14 0 236446.25 235406.33 6682.61 o 6 14 0 135223.00 129120.05 3802.48 o 8 14 0 6394.81 6280.59 591.83 o 10 14 0 11722.51 10844.06 730.95 o 12 14 0 119113.51 114295.41 3893.09 o 14 14 0 34136.93 33767.51 1520.15 o 16 14 0 1896.56 2613.34 879.09 o 18 14 0 289.26 -1017.62 722.68 o 20 14 0 21402.09 20522.10 3250.75 o 22 14 0 7993.78 7137.64 1401.32 o 1 15 0 60572.09 56568.62 2415.37 o 3 15 0 46100.39 47405.55 1640.81 o 5 15 0 8766.52 8768.78 705.00 o 7 15 0 32392.91 29764.65 1248.60 o 9 15 0 25730.56 23789.34 1058.73 o 11 15 0 50563.21 48416.72 1919.86 o 13 15 0 180.20 805.69 633.16 o 15 15 0 2239.63 3136.55 745.45 o 17 15 0 10839.78 10465.43 1353.90 o 19 15 0 26320.46 27313.88 1776.96 o 0 16 0 77676.75 69841.54 8539.22 o 2 16 0 1.01 -778.61 519.07 o 4 16 0 42555.64 38544.02 1440.30 o 6 16 0 115.94 -85.04 495.10 o 8 16 0 47476.17 43017.95 1575.57 o 10 16 0 5243.42 5304.96 823.23 o 12 16 0 8500.85 8278.90 876.05 o 14 16 0 172.11 386.10 822.71 o 16 16 0 13245.53 15687.98 1370.40 o 18 16 0 3743.85 4690.02 1143.15 o 1 17 0 17408.71 19784.68 1571.72 o 3 17 0 23597.51 23024.36 1207.88 o 5 17 0 10889.22 10810.52 927.06 o 7 17 0 28431.94 27294.56 1238.33 o 9 17 0 47.87 133.24 597.23 o 11 17 0 1073.65 -41.79 723.77 o 13 17 0 6268.91 6089.98 1063.69 o 15 17 0 18976.52 16511.75 1479.78 o 17 17 0 2675.33 1840.43 1104.18 o 0 18 0 30941.31 31184.50 2089.28 o 2 18 0 22087.81 21321.02 1189.18 o 4 18 0 1801.24 1823.86 680.59 o 6 18 0 7539.77 7533.49 840.62 o 8 18 0 32374.89 31953.28 1391.75 o 10 18 0 24956.06 19203.99 2489.49 o 12 18 0 2696.84 3537.07 1064.56 o 14 18 0 2972.85 3607.02 1092.92 o 1 19 0 245.31 -10.66 670.84 o 3 19 0 146.56 916.91 714.16 o 5 19 0 79.77 -810.23 703.11 o 7 19 0 2468.34 2314.37 1406.50 o 9 19 0 5064.39 4937.36 1285.37 o 11 19 0 966.77 442.42 1063.90 o 0 20 0 730.57 581.73 1624.04 o 2 20 0 4434.14 6242.85 952.01 o 4 20 0 13466.62 14839.75 1176.10 o 6 20 0 3282.16 5977.22 1193.88 o 8 20 0 374.96 299.85 1225.15 o -30 1 1 5786.15 9374.97 1953.83 o -28 1 1 51.47 -1427.50 974.92 o -26 1 1 1216.80 1901.34 747.72 o -24 1 1 17757.83 17951.79 1066.33 o -22 1 1 17884.42 15596.38 947.23 o -20 1 1 244.55 -140.41 473.08 o -18 1 1 368.48 207.20 447.63 o -16 1 1 4077.53 4754.77 628.69 o -14 1 1 46338.23 45290.13 1590.16 o -12 1 1 3897.97 3038.54 546.26 o -10 1 1 18791.22 17066.57 822.21 o -8 1 1 5756.02 6283.06 435.44 o -6 1 1 7481.67 5518.58 781.24 o -4 1 1 1739.72 1806.31 159.46 o -2 1 1 98360.66 106220.69 11168.11 o 0 1 1 791.99 -54.81 36.54 o 2 1 1 33143.51 38869.17 1116.19 o 4 1 1 78561.30 85736.48 2390.82 o 6 1 1 611452.63 707799.00 19283.46 o 8 1 1 64461.87 62967.25 2049.60 o 10 1 1 9853.29 10121.01 697.26 o 12 1 1 57259.41 56367.43 2208.74 o 14 1 1 113540.30 109123.01 4061.11 o 16 1 1 86168.02 81582.86 2701.97 o 18 1 1 11630.17 10435.53 721.55 o 20 1 1 1432.28 1712.37 516.80 o 22 1 1 42716.75 39770.59 1640.88 o 24 1 1 20567.87 20138.60 1215.00 o 26 1 1 2924.83 2409.15 947.26 o 28 1 1 158.16 400.46 1107.92 o -29 2 1 6570.83 3987.04 1208.96 o -27 2 1 4496.20 4359.92 1214.37 o -25 2 1 47629.00 46578.40 2248.24 o -23 2 1 16092.29 11862.86 1581.11 o -21 2 1 2181.55 2289.68 589.78 o -19 2 1 41152.14 31638.46 1976.29 o -17 2 1 240899.73 222483.39 8794.92 o -15 2 1 145450.66 140038.08 4443.92 o -13 2 1 3742.04 5149.92 698.48 o -11 2 1 36210.60 35974.33 1276.07 o -9 2 1 688975.38 744103.06 22511.63 o -7 2 1 653871.00 725799.50 19776.56 o -5 2 1 52081.79 58423.31 1674.72 o -3 2 1 37499.31 42274.64 1015.50 o -1 2 1 402617.59 479016.50 13097.08 o 1 2 1 348193.75 390230.47 10617.31 o 3 2 1 68164.56 79305.93 2026.79 o 5 2 1 110965.50 122138.84 3404.79 o 7 2 1 340084.16 378235.16 10373.99 o 9 2 1 250044.97 267581.97 7372.18 o 11 2 1 860.68 639.94 263.63 o 13 2 1 9397.62 8788.69 557.63 o 15 2 1 28098.21 26114.85 1089.47 o 17 2 1 53125.07 46182.64 1851.28 o 19 2 1 1023.38 1308.60 504.65 o 21 2 1 50037.14 49508.74 1908.85 o 23 2 1 100.13 371.53 641.43 o 25 2 1 8338.05 10908.12 1174.59 o 27 2 1 4716.23 5709.31 1125.35 o 29 2 1 26096.65 28938.77 1995.56 o -28 3 1 75.56 -741.48 1000.32 o -26 3 1 312.98 1256.05 908.67 o -24 3 1 51436.79 53706.03 2467.50 o -22 3 1 109903.20 104633.37 3522.22 o -20 3 1 476.48 379.36 495.63 o -18 3 1 8862.76 8988.95 674.15 o -16 3 1 92461.21 88734.48 2937.22 o -14 3 1 273052.38 268442.25 8282.94 o -12 3 1 70.24 329.47 377.52 o -10 3 1 86039.45 90671.09 2377.90 o -8 3 1 3317.04 3292.24 322.86 o -6 3 1 63490.99 64090.71 1679.14 o -4 3 1 38417.88 39276.68 1173.77 o -2 3 1 250832.53 263854.47 7680.16 o 0 3 1 23882.55 27668.39 1036.84 o 2 3 1 200369.70 232929.84 7100.18 o 4 3 1 218860.72 245676.66 6144.33 o 6 3 1 567505.00 611303.50 15313.96 o 8 3 1 208585.28 235079.75 6519.06 o 10 3 1 28139.00 27682.11 946.38 o 12 3 1 66912.67 67295.78 2015.67 o 14 3 1 330551.97 331937.53 9204.35 o 16 3 1 155035.09 152969.80 4981.49 o 18 3 1 8961.70 8722.44 679.15 o 20 3 1 12205.62 11903.10 817.20 o 22 3 1 93671.96 89593.14 3630.76 o 24 3 1 49592.62 52009.53 2990.66 o 26 3 1 293.28 268.12 882.66 o 28 3 1 16.30 143.51 1061.74 o -29 4 1 9827.10 9147.28 1414.27 o -27 4 1 160.01 350.51 965.21 o -25 4 1 52010.46 51441.60 2466.16 o -23 4 1 6192.80 6349.00 943.44 o -21 4 1 41645.75 38099.50 1993.38 o -19 4 1 338.19 475.78 515.14 o -17 4 1 227688.98 222329.80 6972.90 o -15 4 1 117373.41 109986.83 3562.55 o -13 4 1 52675.97 50883.47 1826.87 o -11 4 1 2655.22 3118.32 386.12 o -9 4 1 280754.81 294275.44 7463.01 o -7 4 1 197191.08 203253.02 5158.90 o -5 4 1 13893.57 14569.57 710.21 o -3 4 1 41219.05 23534.57 1718.79 o -1 4 1 166363.59 174329.42 4839.41 o 1 4 1 63353.99 64883.09 1686.75 o 3 4 1 31946.02 33912.88 1032.93 o 5 4 1 84184.66 90305.90 2329.82 o 7 4 1 170006.19 180257.63 4596.93 o 9 4 1 273464.53 292820.75 7418.09 o 11 4 1 92724.57 102185.68 2958.56 o 13 4 1 55688.63 55633.77 1848.49 o 15 4 1 66716.28 63661.13 2016.30 o 17 4 1 152884.75 145003.38 4684.23 o 19 4 1 17605.95 16755.29 958.44 o 21 4 1 52545.86 50948.73 2330.34 o 23 4 1 172.93 -338.82 774.00 o 25 4 1 18175.17 19940.73 1520.69 o 27 4 1 1412.77 768.52 1084.76 o -28 5 1 14473.35 16222.40 1568.38 o -26 5 1 17099.32 21347.98 1861.25 o -24 5 1 5037.85 6118.62 977.68 o -22 5 1 18066.53 15518.03 1230.20 o -20 5 1 23243.30 22820.38 1379.80 o -18 5 1 77970.45 77192.79 2962.39 o -16 5 1 525.52 996.64 413.37 o -14 5 1 59403.61 56860.21 1780.95 o -12 5 1 37518.44 35955.18 1073.39 o -10 5 1 182205.06 186563.14 4793.35 o -8 5 1 195.77 324.15 198.54 o -6 5 1 49946.44 48842.26 1459.70 o -4 5 1 20361.55 21529.98 956.23 o -2 5 1 118977.27 128954.64 4073.97 o 0 5 1 12356.76 12505.18 510.26 o 2 5 1 294631.03 326444.03 8189.31 o 4 5 1 23836.60 25504.13 847.37 o 6 5 1 33117.52 35294.26 1012.03 o 8 5 1 6679.00 7039.76 307.99 o 10 5 1 190713.92 189931.23 4868.00 o 12 5 1 26246.77 26396.14 938.36 o 14 5 1 75696.76 78364.75 2374.66 o 16 5 1 74.76 -24.99 397.83 o 18 5 1 58777.46 57335.56 2481.72 o 20 5 1 12090.19 14843.24 1149.35 o 22 5 1 21865.08 19485.93 1461.30 o 24 5 1 2463.58 1273.00 909.93 o 26 5 1 12666.96 11666.50 1315.87 o 28 5 1 7461.06 10792.69 1423.51 o -27 6 1 206.00 -140.29 1016.64 o -25 6 1 3100.76 3940.59 996.92 o -23 6 1 7780.63 7588.42 1041.11 o -21 6 1 71048.11 64525.98 3698.45 o -19 6 1 22066.98 20035.43 1273.93 o -17 6 1 3251.00 3508.84 686.63 o -15 6 1 7337.81 6784.53 940.54 o -13 6 1 161977.81 161454.61 4191.02 o -11 6 1 175261.48 174653.73 4152.15 o -9 6 1 16617.38 16245.41 521.70 o -7 6 1 15111.89 14124.74 704.61 o -5 6 1 394100.03 427966.75 15240.18 o -3 6 1 472178.66 508203.63 15725.70 o -1 6 1 6060.53 6397.13 299.89 o 1 6 1 51483.66 52091.70 1398.64 o 3 6 1 331108.31 340245.09 8552.76 o 5 6 1 112923.09 109628.59 3118.87 o 7 6 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