# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1520.94 _exptl_crystal_F_000 5616.00 _reflns_d_resolution_high 0.8409 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 18.9073 _cell_length_b 16.3849 _cell_length_c 27.5520 _cell_angle_alpha 90.000 _cell_angle_beta 105.089 _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 359822.91 325327.03 6409.57 o 6 0 0 131996.77 137028.47 3302.95 o 10 0 0 22370.41 21806.10 696.79 o 12 0 0 213889.33 194598.81 4747.40 o 14 0 0 19810.13 19238.05 1530.20 o 16 0 0 5087.82 6573.15 1127.47 o 18 0 0 114154.71 109282.46 3827.88 o 20 0 0 4829.97 2411.10 975.38 o 1 1 0 4717.90 4250.32 285.38 o 3 1 0 35138.29 35798.85 663.70 o 5 1 0 150956.03 152804.33 1992.58 o 7 1 0 12028.73 8552.18 606.21 o 9 1 0 13738.58 14300.08 651.16 o 11 1 0 71307.01 71587.78 1451.47 o 13 1 0 68555.06 63128.14 1695.84 o 15 1 0 823.46 1120.79 430.24 o 17 1 0 9121.74 8224.15 861.80 o 19 1 0 667.27 437.81 516.70 o 21 1 0 193.28 -446.93 537.48 o 2 2 0 29863.02 24146.87 397.92 o 6 2 0 286048.84 308390.13 3750.05 o 10 2 0 15979.58 15820.64 627.99 o 12 2 0 61008.08 57675.50 1560.95 o 14 2 0 806.54 769.11 413.73 o 16 2 0 8.56 -342.39 342.39 o 18 2 0 10788.67 10044.00 1076.05 o 20 2 0 7085.95 8082.69 944.87 o 1 3 0 42484.90 42566.13 621.54 o 3 3 0 5608.65 6327.43 257.28 o 5 3 0 2299.07 2794.21 233.60 o 7 3 0 372.19 1114.22 174.95 o 9 3 0 1046.50 1109.72 273.66 o 11 3 0 14176.54 15885.08 729.09 o 13 3 0 9001.84 7834.97 747.52 o 15 3 0 5814.56 7677.73 869.01 o 17 3 0 4269.77 4266.26 657.53 o 19 3 0 2246.39 1151.06 678.52 o 21 3 0 3917.43 3225.28 755.48 o 0 4 0 717174.13 701555.63 10080.15 o 2 4 0 138838.64 136822.70 1647.81 o 4 4 0 5749.45 7516.44 374.94 o 6 4 0 31220.46 33448.20 695.91 o 8 4 0 44229.34 43068.82 908.82 o 10 4 0 84277.53 84776.09 1591.88 o 12 4 0 19022.74 20676.60 900.75 o 16 4 0 2.16 590.72 431.38 o 18 4 0 683.77 27.12 483.64 o 20 4 0 2149.06 1858.01 650.66 o 1 5 0 61387.87 64404.32 963.65 o 3 5 0 129228.44 125575.59 1620.95 o 5 5 0 11620.81 12843.39 491.19 o 7 5 0 1117.95 1670.34 240.88 o 9 5 0 185.22 1017.31 337.61 o 11 5 0 231.07 1277.71 665.19 o 13 5 0 7095.33 8153.88 757.77 o 15 5 0 4333.43 3735.99 754.80 o 17 5 0 19992.62 18358.12 1249.67 o 19 5 0 4315.40 4872.23 769.00 o 0 6 0 117333.33 107346.63 2050.64 o 2 6 0 13488.37 11818.59 471.27 o 4 6 0 23944.11 23304.70 586.87 o 6 6 0 25265.77 23220.21 617.99 o 8 6 0 28631.92 27945.34 821.46 o 10 6 0 80173.71 76077.98 2339.83 o 12 6 0 24666.99 23603.79 938.14 o 14 6 0 6370.87 7131.92 768.47 o 16 6 0 6564.97 7349.56 815.62 o 18 6 0 1250.83 949.69 539.55 o 20 6 0 8905.33 10116.68 1068.28 o 1 7 0 33262.52 32831.78 709.11 o 3 7 0 7665.14 8178.13 423.16 o 5 7 0 24071.22 23023.46 703.63 o 7 7 0 28295.72 29696.75 766.72 o 9 7 0 36836.11 37018.71 931.60 o 11 7 0 2887.36 4028.33 564.64 o 13 7 0 1571.45 1240.12 417.51 o 15 7 0 826.28 1454.56 529.89 o 17 7 0 8824.04 7887.09 889.44 o 19 7 0 1233.39 1513.78 657.58 o 0 8 0 273233.38 266097.53 4471.13 o 2 8 0 10409.55 12609.62 673.71 o 4 8 0 18692.92 21768.58 665.82 o 6 8 0 21637.78 19646.50 985.79 o 8 8 0 126563.57 126791.11 1943.98 o 10 8 0 87305.93 86815.64 1764.66 o 12 8 0 21865.07 21315.92 1095.27 o 14 8 0 23249.06 23035.55 1287.62 o 16 8 0 7970.75 7615.97 886.34 o 18 8 0 13014.50 14172.43 1714.68 o 1 9 0 9378.66 10255.96 525.90 o 3 9 0 229660.83 238992.39 3008.55 o 5 9 0 213795.39 219238.02 3122.74 o 7 9 0 8559.32 9891.02 580.40 o 9 9 0 18256.68 20944.40 863.84 o 11 9 0 513.11 680.87 406.19 o 13 9 0 14651.08 14710.18 911.63 o 15 9 0 3423.31 7173.34 1170.41 o 17 9 0 0.64 668.25 575.41 o 19 9 0 2521.80 3865.49 1003.83 o 0 10 0 25950.75 26880.81 1303.01 o 2 10 0 168430.83 165193.05 2311.14 o 4 10 0 117719.98 114953.66 1827.77 o 6 10 0 37179.64 35176.22 1042.72 o 8 10 0 797.76 1150.55 347.31 o 10 10 0 432.05 964.32 461.86 o 12 10 0 1027.16 1384.25 455.08 o 14 10 0 58758.41 55701.56 1893.28 o 16 10 0 39374.64 38463.55 2116.97 o 18 10 0 921.48 2693.74 1279.41 o 1 11 0 46970.75 46105.30 1076.35 o 5 11 0 1112.72 1363.68 407.03 o 7 11 0 2576.61 3185.58 650.88 o 9 11 0 16170.83 18591.21 1278.71 o 11 11 0 10761.72 9735.82 792.21 o 13 11 0 1919.50 3728.20 807.61 o 17 11 0 1622.30 1212.95 784.32 o 0 12 0 5754.57 7804.15 788.70 o 2 12 0 2472.28 2904.32 438.45 o 4 12 0 1300.86 2442.97 491.29 o 6 12 0 139.89 -277.73 277.73 o 8 12 0 14994.46 14544.00 799.13 o 10 12 0 21780.22 21713.28 1075.88 o 12 12 0 8385.32 10550.70 979.66 o 14 12 0 12.64 91.41 587.38 o 16 12 0 2216.88 4524.80 1196.53 o 1 13 0 8.71 -310.93 310.93 o 5 13 0 6873.85 7091.42 746.04 o 7 13 0 1593.36 3728.18 560.35 o 9 13 0 7250.96 9057.65 1043.42 o 11 13 0 3.73 587.79 590.16 o 13 13 0 1174.30 1805.89 1226.17 o 15 13 0 2950.98 4715.09 1358.69 o 0 14 0 22238.57 21008.12 3708.61 o 2 14 0 2.26 789.18 424.52 o 4 14 0 1366.48 3642.09 742.02 o 6 14 0 194.46 -495.18 495.18 o 8 14 0 8275.20 10487.23 1108.50 o 10 14 0 12750.26 12025.58 1608.08 o 12 14 0 6379.02 4290.66 2356.24 o 14 14 0 11885.26 13759.20 1860.98 o 1 15 0 6350.89 7410.57 816.82 o 3 15 0 29.63 1649.72 809.38 o 5 15 0 18035.60 19899.40 2375.40 o 7 15 0 1361.34 739.21 607.41 o 9 15 0 21.44 2255.69 1052.65 o 11 15 0 1.05 847.81 1001.34 o 13 15 0 11019.02 13710.60 4564.74 o 0 16 0 3297.41 3918.77 969.70 o 2 16 0 8868.37 5949.50 1128.57 o 6 16 0 13187.56 12027.83 1256.62 o 8 16 0 3132.23 2731.95 1077.01 o 10 16 0 7663.69 8455.92 1511.15 o 12 16 0 1201.83 116.82 938.71 o 3 17 0 1721.35 441.18 1657.36 o 5 17 0 10949.53 9679.45 1384.69 o 7 17 0 5371.63 7368.76 1428.49 o 9 17 0 100.15 1415.33 1106.07 o 2 18 0 42.82 78.29 1060.69 o 4 18 0 807.81 712.17 1229.89 o 6 18 0 8442.94 10286.13 2288.05 o 8 18 0 802.94 2012.78 1724.88 o 1 19 0 3474.69 8010.70 2270.37 o 3 19 0 2609.43 3035.58 1830.95 o -21 1 1 5654.96 4563.45 798.86 o -19 1 1 13385.45 12698.41 1125.73 o -17 1 1 2668.51 2551.83 568.94 o -15 1 1 29649.80 28759.14 1277.67 o -13 1 1 170190.13 152281.95 2895.90 o -11 1 1 133244.48 125443.71 2388.02 o -9 1 1 41464.00 40733.01 1046.28 o -7 1 1 8318.49 9096.07 379.16 o -1 1 1 989677.69 1008240.81 27306.38 o 1 1 1 902541.63 924273.13 12995.24 o 5 1 1 179668.17 176824.83 2227.20 o 7 1 1 25162.29 24906.91 582.96 o 9 1 1 51862.57 53214.94 895.99 o 11 1 1 187485.63 186406.38 3148.31 o 13 1 1 31793.86 31059.80 1196.07 o 15 1 1 18184.70 19957.69 1669.23 o 17 1 1 39111.39 35185.86 1459.65 o 19 1 1 7061.84 6280.55 803.60 o 21 1 1 8364.71 10669.58 1080.83 o -20 2 1 605.32 1539.15 594.24 o -18 2 1 6175.08 5880.15 798.22 o -16 2 1 251.43 537.66 425.16 o -14 2 1 37872.43 34689.74 1246.12 o -12 2 1 157389.73 148794.44 2785.23 o -10 2 1 79974.53 79129.45 1562.47 o -8 2 1 81921.45 76823.89 2414.82 o -6 2 1 101216.07 99860.11 1842.72 o -4 2 1 52.12 168.75 103.72 o -2 2 1 4496.24 4602.20 201.98 o 2 2 1 10478.15 10526.33 246.64 o 4 2 1 576237.06 607558.13 6867.92 o 6 2 1 394814.94 376438.59 4070.48 o 8 2 1 52673.52 56299.55 935.46 o 10 2 1 8494.69 8067.73 496.84 o 12 2 1 10354.17 10669.58 816.66 o 14 2 1 3183.56 2877.64 509.11 o 16 2 1 15703.46 16804.65 1148.45 o 18 2 1 13931.50 13984.24 1135.09 o 20 2 1 790.13 2924.44 683.05 o -21 3 1 12158.50 11293.39 1103.58 o -19 3 1 292.12 961.68 519.49 o -17 3 1 8225.82 8019.81 851.10 o -13 3 1 155.22 61.23 317.62 o -11 3 1 9896.01 11878.16 615.50 o -9 3 1 69370.79 71615.06 1722.24 o -7 3 1 8435.45 6331.39 324.52 o -5 3 1 191031.36 181486.64 2364.31 o -3 3 1 277817.41 306572.38 3278.56 o 3 3 1 49062.38 53853.52 795.21 o 5 3 1 220503.84 207647.66 2408.48 o 7 3 1 15346.36 15441.53 467.16 o 9 3 1 16036.91 16554.02 651.14 o 11 3 1 16890.45 16329.28 719.69 o 13 3 1 11441.35 13907.66 1354.54 o 15 3 1 8507.70 8212.72 799.50 o 17 3 1 74.19 405.42 452.71 o 19 3 1 3123.45 2444.38 849.03 o 21 3 1 5592.39 4795.83 1576.90 o -20 4 1 1194.26 2924.53 694.69 o -18 4 1 9577.49 9602.96 956.32 o -16 4 1 23824.71 23212.18 1301.12 o -14 4 1 52690.00 50461.92 1543.55 o -12 4 1 6901.05 7922.81 604.53 o -10 4 1 46135.34 44408.80 1069.89 o -8 4 1 240052.67 227500.06 2937.69 o -6 4 1 95402.63 83756.14 1381.38 o -4 4 1 2968.90 4331.00 267.26 o -2 4 1 39836.14 40332.54 877.17 o 0 4 1 6351.17 6903.34 270.42 o 2 4 1 61659.32 69739.55 1073.99 o 4 4 1 4315.35 3826.48 257.76 o 6 4 1 11012.50 12201.58 421.00 o 8 4 1 14467.46 14587.28 726.40 o 10 4 1 54484.92 52609.64 1198.76 o 12 4 1 80692.28 74474.62 2529.55 o 14 4 1 3318.70 4171.16 601.62 o 16 4 1 7.28 183.16 431.24 o 18 4 1 5.99 -5.11 462.21 o 20 4 1 1803.63 1952.52 673.75 o -21 5 1 7261.55 7632.83 1748.22 o -19 5 1 8951.14 9236.77 972.32 o -17 5 1 1713.88 2004.75 514.16 o -15 5 1 127.76 941.27 611.50 o -13 5 1 58235.67 54772.48 1589.88 o -11 5 1 121181.73 115856.60 2215.13 o -9 5 1 59622.46 61884.70 1106.51 o -7 5 1 5708.14 6977.38 547.89 o -5 5 1 6469.87 5603.99 330.36 o -3 5 1 71824.83 70163.50 1058.25 o -1 5 1 350.72 428.65 166.68 o 1 5 1 12533.76 13826.58 442.13 o 3 5 1 221.48 1011.36 280.70 o 5 5 1 23062.38 23718.55 577.14 o 7 5 1 37295.74 38392.32 808.43 o 9 5 1 3796.68 3669.33 335.71 o 11 5 1 38470.75 37661.26 1309.88 o 13 5 1 29247.85 29146.85 1187.01 o 15 5 1 22.31 1401.42 477.94 o 19 5 1 1703.02 3182.60 701.28 o -20 6 1 10642.92 9997.20 1764.99 o -18 6 1 7211.36 7626.14 873.75 o -16 6 1 3461.76 4022.77 691.70 o -14 6 1 7107.87 7644.27 788.67 o -12 6 1 91.08 448.37 367.06 o -10 6 1 956.59 587.65 342.47 o -8 6 1 30489.81 28717.32 736.21 o -6 6 1 21979.42 22439.89 609.77 o -4 6 1 37158.26 37085.16 752.17 o -2 6 1 55017.31 58449.41 1323.02 o 0 6 1 8582.74 9778.62 514.27 o 2 6 1 1781.00 2318.68 236.80 o 4 6 1 7555.20 7940.02 565.65 o 8 6 1 1.78 32.94 217.31 o 10 6 1 101.46 208.71 324.64 o 12 6 1 5597.87 5607.44 565.37 o 14 6 1 9236.43 9911.35 1043.61 o 16 6 1 16300.84 17863.38 1902.05 o 18 6 1 1.11 -471.73 471.73 o -19 7 1 1601.45 3053.59 746.53 o -17 7 1 21347.49 19277.01 1294.33 o -15 7 1 278.45 1367.11 515.97 o -13 7 1 18457.89 17981.85 902.12 o -11 7 1 9289.26 9914.14 713.05 o -9 7 1 188555.02 180953.25 2488.24 o -7 7 1 35.36 644.67 267.20 o -5 7 1 3699.59 5357.76 379.01 o -3 7 1 58631.16 55398.57 992.06 o -1 7 1 22631.19 24027.81 599.69 o 1 7 1 21279.01 19574.56 543.51 o 3 7 1 6037.98 7236.85 403.31 o 5 7 1 118824.05 112588.88 1653.67 o 7 7 1 5620.00 6428.79 441.19 o 9 7 1 250192.86 245932.91 3145.27 o 11 7 1 175.59 379.48 346.51 o 13 7 1 12922.06 12526.30 1060.95 o 15 7 1 828.50 931.02 522.08 o 17 7 1 9571.54 8381.56 910.27 o 19 7 1 1369.50 1641.44 705.73 o -18 8 1 829.70 843.79 602.72 o -16 8 1 849.04 -85.12 451.98 o -14 8 1 1306.29 1832.44 530.98 o -12 8 1 1386.89 2850.92 559.78 o -10 8 1 46155.74 43190.62 1477.94 o -8 8 1 208868.23 197457.67 3149.05 o -6 8 1 4337.72 6033.86 453.09 o -4 8 1 125636.60 129445.70 1971.20 o -2 8 1 9313.75 9713.47 509.74 o 0 8 1 5730.99 7911.56 426.13 o 2 8 1 66582.27 65046.18 1139.74 o 4 8 1 316298.84 319358.75 4097.61 o 6 8 1 1484.12 1065.32 289.65 o 8 8 1 17111.44 20978.91 743.90 o 10 8 1 13456.57 16873.32 865.58 o 12 8 1 556.10 2043.25 447.91 o 14 8 1 20259.18 20920.66 1435.10 o 16 8 1 1.92 261.92 494.14 o 18 8 1 233.80 829.44 748.03 o -19 9 1 3724.42 3710.16 928.60 o -17 9 1 16.13 689.39 533.74 o -15 9 1 45900.56 44735.43 1602.76 o -13 9 1 1701.51 1733.53 533.93 o -11 9 1 6796.60 8332.29 691.57 o -9 9 1 23333.29 25550.38 835.45 o -7 9 1 954.47 749.31 340.97 o -5 9 1 20629.44 22330.78 1003.98 o -3 9 1 149153.09 139117.69 1991.78 o -1 9 1 445.79 1435.89 465.32 o 1 9 1 88137.57 85040.00 1407.47 o 3 9 1 420876.06 420329.94 4794.30 o 7 9 1 22907.63 23202.44 763.59 o 9 9 1 1111.09 1874.25 403.00 o 11 9 1 36621.40 38371.69 1187.26 o 13 9 1 8586.33 9224.92 901.89 o 15 9 1 80372.33 69093.68 2024.29 o 17 9 1 619.77 1320.19 807.81 o 19 9 1 1.12 349.80 788.71 o -18 10 1 1701.14 604.97 722.23 o -16 10 1 9334.65 10554.54 1014.34 o -14 10 1 2739.26 4664.74 717.18 o -12 10 1 379.52 794.95 430.64 o -10 10 1 2812.09 5382.26 685.29 o -8 10 1 52209.97 51099.12 1172.16 o -6 10 1 13406.27 14943.21 959.65 o -2 10 1 2038.33 4823.10 438.96 o 0 10 1 4869.34 5548.66 448.10 o 6 10 1 846.32 1349.49 345.92 o 8 10 1 4234.57 4868.69 500.64 o 10 10 1 12750.86 12910.54 940.20 o 12 10 1 1140.17 1172.93 496.70 o 16 10 1 7888.36 10417.87 1377.91 o 18 10 1 10.08 1244.26 818.66 o -17 11 1 278.36 152.76 1168.77 o -15 11 1 21856.72 18068.03 1483.72 o -13 11 1 5291.88 6104.22 782.79 o -11 11 1 11702.78 12195.52 1162.98 o -9 11 1 14217.80 14190.05 763.43 o -7 11 1 12645.65 9400.07 694.17 o -5 11 1 173.45 355.87 322.04 o -3 11 1 27278.86 29395.29 880.16 o -1 11 1 1710.57 1500.86 341.65 o 1 11 1 29046.57 32492.23 901.46 o 3 11 1 177102.16 175195.33 3606.55 o 5 11 1 2728.33 2869.59 412.55 o 7 11 1 1018.47 1346.54 356.60 o 9 11 1 9828.27 9446.23 1017.90 o 11 11 1 875.85 1440.58 540.05 o 13 11 1 16884.86 16451.58 1420.67 o 15 11 1 24554.37 23690.39 2090.12 o 17 11 1 864.08 514.53 751.12 o -16 12 1 2203.95 3139.98 1037.97 o -14 12 1 3205.77 4269.94 1409.20 o -12 12 1 4126.65 4615.07 726.39 o -10 12 1 21664.62 27991.77 1729.99 o -8 12 1 8834.43 10101.55 690.76 o -6 12 1 45.72 177.94 369.78 o -2 12 1 9169.26 8973.69 600.42 o 0 12 1 13647.89 18120.71 851.95 o 2 12 1 155441.45 144447.14 3122.26 o 4 12 1 11218.35 11867.94 748.91 o 6 12 1 260.81 -38.02 303.18 o 8 12 1 5482.29 6656.17 594.04 o 10 12 1 6621.11 7550.36 801.82 o 12 12 1 3123.94 5646.50 764.05 o 14 12 1 16.41 102.58 514.28 o 16 12 1 1398.14 3885.88 1111.42 o -15 13 1 6995.38 10543.95 1539.10 o -13 13 1 5.65 1262.59 723.10 o -11 13 1 22547.87 22107.45 2389.41 o -9 13 1 6757.65 8864.65 846.82 o -7 13 1 3401.17 3190.11 555.82 o -5 13 1 3104.10 5000.21 587.73 o -3 13 1 13714.04 18588.37 947.93 o -1 13 1 719.92 486.39 354.29 o 1 13 1 2461.41 2854.67 519.58 o 3 13 1 15846.07 16733.82 1128.97 o 5 13 1 2795.70 3658.30 559.12 o 7 13 1 22280.04 20925.82 1036.66 o 9 13 1 19994.67 19175.78 1165.16 o 11 13 1 1552.89 2331.78 722.27 o 13 13 1 1200.44 2285.18 746.96 o 15 13 1 12419.29 11480.66 2770.41 o -14 14 1 297.34 1876.40 1704.67 o -12 14 1 2143.60 2400.86 1036.53 o -10 14 1 644.95 1017.16 647.16 o -8 14 1 18558.13 17715.23 1354.67 o -6 14 1 5170.26 5180.69 878.73 o -4 14 1 17955.62 18234.42 1602.78 o -2 14 1 13874.62 17675.60 1115.00 o 0 14 1 6593.98 6926.19 750.60 o 2 14 1 9159.24 9832.81 1376.52 o 4 14 1 2.15 1439.46 639.67 o 6 14 1 278.10 -536.53 536.53 o 8 14 1 356.81 1289.91 657.83 o 10 14 1 0.16 1582.25 1514.00 o 12 14 1 3589.68 2774.07 1102.36 o 14 14 1 87.50 2291.78 1141.37 o -13 15 1 4199.45 4164.46 1904.18 o -11 15 1 8115.63 9208.20 1497.70 o -9 15 1 20276.53 16352.63 1816.28 o -7 15 1 651.70 764.68 630.54 o -5 15 1 7336.60 6327.98 1168.55 o -3 15 1 1517.54 2987.58 640.82 o -1 15 1 9.20 -385.35 414.33 o 1 15 1 170.11 875.38 677.67 o 3 15 1 8430.39 11699.18 1174.88 o 5 15 1 2450.78 3801.98 818.26 o 7 15 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