# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 560.32 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8108 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 11.7359 _cell_length_b 6.8010 _cell_length_c 12.7929 _cell_angle_alpha 90.000 _cell_angle_beta 102.686 _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 223097.05 207934.70 4689.11 o 4 0 0 151179.66 144998.28 1870.55 o 6 0 0 4169.65 3824.12 230.25 o 8 0 0 41026.09 41214.65 1157.83 o 10 0 0 99198.75 100687.67 1736.02 o 12 0 0 40130.57 39965.32 1524.52 o 14 0 0 11529.19 11738.25 888.92 o 1 1 0 14620.10 14585.04 260.83 o 3 1 0 113469.73 112577.22 1130.24 o 5 1 0 170020.34 176639.77 1748.03 o 7 1 0 59148.67 58930.06 1407.42 o 9 1 0 1078.14 1018.07 128.08 o 11 1 0 4920.91 5259.54 324.87 o 13 1 0 38694.86 40255.96 1155.36 o 0 2 0 235105.03 225214.41 3141.36 o 2 2 0 258619.84 238372.56 2477.46 o 4 2 0 5919.94 5404.15 154.44 o 6 2 0 2130.13 2106.63 124.23 o 8 2 0 73431.51 73023.88 901.12 o 10 2 0 86299.98 85595.19 1650.16 o 12 2 0 44262.08 44636.25 1411.45 o 1 3 0 4837.07 4461.29 157.34 o 3 3 0 86219.66 87682.84 1143.05 o 5 3 0 113415.48 116458.97 1254.40 o 7 3 0 31249.50 31562.71 688.56 o 9 3 0 5033.18 5427.91 472.38 o 11 3 0 12718.08 13965.46 567.51 o 13 3 0 18743.04 19859.97 1136.25 o 0 4 0 171378.78 182708.13 3525.20 o 2 4 0 108063.10 109255.71 1389.14 o 4 4 0 11845.22 11940.17 366.74 o 6 4 0 3064.20 3165.84 276.80 o 8 4 0 52239.96 51396.33 1012.61 o 10 4 0 54985.30 57306.54 1172.52 o 12 4 0 37287.12 36880.05 1153.23 o 1 5 0 10344.96 10525.72 565.44 o 3 5 0 47886.95 48520.68 854.64 o 5 5 0 66157.63 64411.14 1217.27 o 7 5 0 38672.77 40168.80 882.72 o 9 5 0 1704.98 1447.97 231.62 o 11 5 0 979.08 872.03 236.18 o 0 6 0 131749.08 126832.25 3780.53 o 2 6 0 50479.50 51148.30 1201.90 o 4 6 0 26783.83 27509.37 869.84 o 6 6 0 3786.96 3553.92 296.59 o 8 6 0 13122.87 13509.75 549.85 o 1 7 0 2122.94 1609.48 278.03 o 3 7 0 26009.28 27136.31 935.75 o 5 7 0 25443.52 25448.14 926.53 o 7 7 0 15390.11 15805.90 777.33 o 0 8 0 20788.81 20426.68 1022.86 o 2 8 0 29815.38 29353.99 1247.78 o -13 1 1 820.76 662.23 198.60 o -11 1 1 1174.33 1206.09 187.81 o -9 1 1 211.43 255.10 92.35 o -7 1 1 3379.36 3728.72 301.79 o -5 1 1 2454.02 2585.92 115.86 o -3 1 1 7001.92 7268.97 160.50 o -1 1 1 2495.29 2553.49 79.30 o 1 1 1 2161.18 2230.43 64.14 o 3 1 1 6572.87 6629.48 158.21 o 5 1 1 1177.67 1338.65 123.94 o 7 1 1 1775.74 1715.51 178.44 o 9 1 1 147.39 169.08 93.57 o 11 1 1 59.02 47.63 106.03 o 13 1 1 6.59 0.00 200.64 o -12 2 1 793.03 569.81 234.82 o -10 2 1 6103.08 6287.79 559.77 o -8 2 1 3.74 19.94 53.49 o -6 2 1 126.50 49.20 56.99 o -4 2 1 7327.47 6933.80 175.39 o -2 2 1 465.76 580.89 118.70 o 0 2 1 20723.81 21262.29 308.39 o 2 2 1 41.39 27.45 39.98 o 4 2 1 104.34 62.83 39.93 o 6 2 1 6816.21 7008.71 206.34 o 8 2 1 343.22 207.10 87.84 o 10 2 1 9558.34 10107.24 407.21 o 12 2 1 9.25 0.00 179.30 o -13 3 1 1281.30 1046.81 297.25 o -11 3 1 77.26 243.81 172.97 o -9 3 1 765.68 946.01 167.36 o -7 3 1 3994.40 3630.43 244.54 o -5 3 1 8085.53 8007.94 362.29 o -3 3 1 1733.88 1722.62 84.92 o -1 3 1 372.47 371.49 61.92 o 1 3 1 3874.77 4015.77 266.32 o 3 3 1 2636.72 2577.40 162.07 o 5 3 1 7910.67 8407.38 304.79 o 7 3 1 692.38 951.63 175.22 o 9 3 1 880.29 1048.95 180.72 o 11 3 1 628.88 282.92 171.63 o -12 4 1 3743.49 4005.96 456.26 o -10 4 1 705.52 891.65 194.98 o -8 4 1 1232.67 1469.14 196.54 o -6 4 1 13004.65 12467.73 409.82 o -4 4 1 6562.12 6707.37 301.01 o -2 4 1 26670.32 27196.19 440.47 o 0 4 1 13747.37 14639.48 581.93 o 2 4 1 5613.97 5556.83 234.07 o 4 4 1 8827.40 9179.35 369.66 o 6 4 1 2804.56 2648.01 222.87 o 8 4 1 24328.46 22889.99 639.54 o 10 4 1 5549.09 5369.95 381.53 o 12 4 1 7811.25 8059.54 784.87 o -11 5 1 159.82 173.66 212.27 o -9 5 1 5685.57 5330.50 430.59 o -7 5 1 4876.45 5326.05 427.14 o -5 5 1 22833.46 22147.86 635.69 o -3 5 1 4043.63 4174.78 343.76 o -1 5 1 74.69 147.36 128.12 o 1 5 1 2433.53 2415.82 262.16 o 3 5 1 3539.36 3878.46 240.71 o 5 5 1 8330.32 8184.79 358.51 o 7 5 1 60.59 198.49 113.34 o 9 5 1 953.04 754.71 190.81 o 11 5 1 4770.74 4886.70 523.18 o -10 6 1 6614.34 5749.66 596.18 o -8 6 1 28.49 77.79 139.32 o -6 6 1 5580.83 4965.25 331.01 o -4 6 1 22988.72 23507.28 798.67 o -2 6 1 32736.63 32159.47 1159.18 o 0 6 1 33125.98 31767.15 1983.57 o 2 6 1 8702.04 8412.08 473.94 o 4 6 1 443.19 315.43 172.34 o 6 6 1 7835.20 7594.97 481.15 o 8 6 1 11951.83 11667.96 524.76 o -7 7 1 19143.37 18064.05 821.99 o -5 7 1 14646.98 15098.13 720.64 o -3 7 1 12403.80 12195.51 856.13 o -1 7 1 354.50 515.33 260.44 o 1 7 1 1484.63 1087.29 306.02 o 3 7 1 12540.63 12540.42 640.37 o 5 7 1 7948.32 8343.11 565.78 o 7 7 1 2893.56 2887.91 448.16 o -2 8 1 17860.94 16337.32 796.14 o 0 8 1 26248.38 26859.73 980.62 o 2 8 1 1317.86 1371.84 298.57 o -14 0 2 31906.69 34335.88 2648.21 o -12 0 2 22131.74 22254.62 913.41 o -10 0 2 6318.20 7972.56 841.62 o -8 0 2 5706.02 6172.63 316.14 o -6 0 2 132439.53 137847.05 1891.36 o -4 0 2 203525.14 198387.02 2421.77 o -2 0 2 108299.05 108028.18 2577.77 o 0 0 2 111367.12 101480.73 1856.25 o 2 0 2 26144.88 26509.33 535.23 o 4 0 2 51297.78 48343.38 818.40 o 6 0 2 179661.59 174860.05 2367.51 o 8 0 2 56169.00 57196.74 1370.69 o 10 0 2 53479.13 52512.63 1149.07 o 12 0 2 11.46 251.59 256.77 o -13 1 2 93.59 71.16 190.62 o -11 1 2 53328.86 52047.88 1004.23 o -9 1 2 94303.24 96910.23 1487.94 o -7 1 2 147695.33 148530.19 1455.00 o -5 1 2 73969.21 74197.70 867.92 o -3 1 2 17320.39 17047.44 272.27 o -1 1 2 58106.19 55928.98 2484.32 o 1 1 2 77714.68 80061.20 806.81 o 3 1 2 74141.80 72366.06 731.86 o 5 1 2 41833.55 43049.14 616.47 o 7 1 2 376.20 190.73 121.18 o 9 1 2 19526.45 18774.43 672.55 o 11 1 2 25519.81 26263.76 677.71 o 13 1 2 22878.10 23586.07 1316.92 o -14 2 2 22667.70 24923.63 1325.46 o -12 2 2 20532.90 19799.96 1156.72 o -10 2 2 6376.67 6194.89 323.52 o -8 2 2 9966.59 10100.45 303.09 o -6 2 2 85220.44 85301.38 1005.78 o -4 2 2 155823.83 158601.58 1757.21 o -2 2 2 105062.07 101068.08 1130.51 o 0 2 2 14208.83 14929.32 235.23 o 2 2 2 2304.16 2734.52 151.45 o 4 2 2 160614.98 160377.25 1593.53 o 6 2 2 102710.72 103609.07 1190.07 o 8 2 2 115535.05 116651.13 1298.83 o 10 2 2 31306.49 31973.27 713.78 o 12 2 2 2455.07 2581.21 503.76 o -13 3 2 2669.58 2121.10 581.34 o -11 3 2 15020.93 16428.57 708.21 o -9 3 2 101915.13 97192.72 1512.46 o -7 3 2 39448.24 37837.38 1285.01 o -5 3 2 58840.13 56951.81 787.78 o -3 3 2 7753.04 8805.31 639.01 o -1 3 2 57972.63 61703.42 778.84 o 1 3 2 144896.88 142255.70 1387.26 o 3 3 2 104515.99 106271.56 1343.29 o 5 3 2 52539.27 54225.93 889.94 o 7 3 2 1939.19 1938.65 204.83 o 9 3 2 7830.33 8530.53 457.94 o 11 3 2 23539.90 25855.25 1193.46 o -12 4 2 21523.04 21443.85 880.62 o -10 4 2 4525.41 5112.55 365.30 o -8 4 2 1749.53 1881.95 275.79 o -6 4 2 54095.62 55229.09 960.99 o -4 4 2 78606.78 79376.24 1151.87 o -2 4 2 71505.93 69732.74 908.40 o 0 4 2 16972.85 17003.21 307.93 o 2 4 2 3750.55 4243.95 216.35 o 4 4 2 56522.18 58171.38 947.65 o 6 4 2 76431.88 77257.30 1234.53 o 8 4 2 66258.70 65534.59 1187.49 o 10 4 2 19662.37 20906.52 827.77 o -11 5 2 29393.47 29860.42 1033.76 o -9 5 2 38684.96 40176.18 999.50 o -7 5 2 82585.16 77412.27 1304.39 o -5 5 2 19241.26 20369.40 545.31 o -3 5 2 4241.19 4593.84 282.91 o -1 5 2 20585.40 22131.45 837.70 o 1 5 2 44074.90 44330.81 993.04 o 3 5 2 42916.14 44047.75 821.58 o 5 5 2 19777.28 19339.98 551.38 o 7 5 2 194.87 68.22 119.18 o 9 5 2 7611.33 7274.85 432.20 o -10 6 2 3798.86 4102.35 495.48 o -8 6 2 3609.59 4210.37 443.37 o -6 6 2 22058.44 21696.96 801.85 o -4 6 2 61156.72 61896.08 1392.24 o -2 6 2 37111.83 36548.97 1277.09 o 0 6 2 20039.85 20271.78 693.53 o 2 6 2 2853.91 3149.84 431.14 o 4 6 2 12482.75 12619.08 577.34 o 6 6 2 52887.34 54186.61 1093.78 o 8 6 2 23641.71 22616.77 1002.73 o -7 7 2 28268.71 28871.51 1041.78 o -5 7 2 12098.91 12243.49 673.66 o -3 7 2 55.76 36.32 160.43 o -1 7 2 10779.94 10805.77 575.02 o 1 7 2 22218.43 20609.10 780.52 o 3 7 2 30118.47 30138.18 1042.96 o 5 7 2 5901.89 6246.94 603.20 o 7 7 2 101.57 0.00 263.88 o -2 8 2 25097.19 25141.19 819.19 o 0 8 2 2745.23 2623.96 383.23 o 2 8 2 29.77 206.29 214.68 o -13 1 3 629.78 392.08 176.93 o -11 1 3 2223.61 2259.18 241.57 o -9 1 3 13.35 128.08 90.33 o -7 1 3 1424.26 1571.82 155.72 o -5 1 3 735.97 579.40 90.43 o -3 1 3 2241.39 2282.91 87.76 o -1 1 3 15683.58 15791.77 243.80 o 1 1 3 3210.86 3041.19 106.39 o 3 1 3 11490.95 11665.68 255.30 o 5 1 3 2827.34 3021.40 203.91 o 7 1 3 2142.47 2032.44 240.22 o 9 1 3 1884.36 1694.01 161.83 o 11 1 3 7.48 56.77 129.07 o 13 1 3 64.28 0.00 278.62 o -14 2 3 2347.17 1791.35 774.05 o -12 2 3 105.84 218.12 171.83 o -10 2 3 1276.76 1384.61 202.95 o -8 2 3 371.62 399.87 85.35 o -6 2 3 312.87 276.19 79.52 o -4 2 3 3279.54 3104.22 153.41 o -2 2 3 296.00 381.09 51.10 o 0 2 3 0.92 0.00 27.97 o 2 2 3 733.00 562.16 59.74 o 4 2 3 4090.81 4314.86 154.33 o 6 2 3 2759.64 2646.78 153.87 o 8 2 3 132.01 168.35 84.83 o 10 2 3 159.00 16.76 153.51 o 12 2 3 3238.59 4020.68 523.51 o -13 3 3 1639.59 1764.10 343.95 o -11 3 3 5981.72 5408.21 453.81 o -9 3 3 8303.86 8069.70 382.26 o -7 3 3 3156.95 3077.65 247.76 o -5 3 3 142.94 232.31 63.33 o -3 3 3 1557.53 1453.96 112.31 o -1 3 3 18786.75 19584.66 331.02 o 1 3 3 25106.72 26426.39 438.90 o 3 3 3 4474.46 4829.96 178.65 o 5 3 3 6901.83 7024.86 293.08 o 7 3 3 51.64 226.29 91.25 o 9 3 3 1417.84 1463.92 194.71 o 11 3 3 1659.93 1709.12 361.70 o -12 4 3 728.36 751.13 251.46 o -10 4 3 1023.09 678.31 234.29 o -8 4 3 841.63 741.42 149.69 o -6 4 3 19909.69 18955.22 508.75 o -4 4 3 7198.97 6879.86 324.22 o -2 4 3 2815.74 2809.07 140.51 o 0 4 3 298.83 379.77 64.51 o 2 4 3 6189.72 5699.50 250.36 o 4 4 3 23959.87 24251.10 668.69 o 6 4 3 13807.57 13401.74 449.16 o 8 4 3 6801.23 6536.28 374.99 o 10 4 3 43.01 228.22 287.39 o -11 5 3 10889.58 11270.86 668.99 o -9 5 3 27137.32 28313.41 776.33 o -7 5 3 5377.74 5587.24 498.49 o -5 5 3 7699.63 7208.00 331.12 o -3 5 3 3323.39 3405.00 389.75 o -1 5 3 8448.50 8261.07 398.42 o 1 5 3 26834.64 26446.75 581.10 o 3 5 3 3901.06 3626.41 314.84 o 5 5 3 4674.65 5240.12 348.00 o 7 5 3 1039.61 927.20 181.19 o 9 5 3 3627.90 3131.52 510.41 o -10 6 3 122.70 287.25 306.80 o -8 6 3 2465.86 2220.74 441.61 o -6 6 3 8063.31 7503.54 507.78 o -4 6 3 11743.51 12170.82 579.70 o -2 6 3 936.44 1045.09 204.75 o 0 6 3 395.09 175.59 133.58 o 2 6 3 7334.63 7254.92 484.53 o 4 6 3 25564.45 24254.98 811.55 o 6 6 3 14715.98 15118.13 577.55 o 8 6 3 4444.39 4605.79 535.97 o -7 7 3 15612.02 15851.11 782.37 o -5 7 3 285.49 108.60 196.11 o -3 7 3 173.22 296.30 180.84 o -1 7 3 25670.03 24782.37 1494.16 o 1 7 3 12745.87 12707.88 614.40 o 3 7 3 16883.24 15666.68 696.54 o 5 7 3 630.00 631.30 250.46 o -2 8 3 2319.09 1474.29 381.47 o 0 8 3 3.66 148.84 205.41 o 2 8 3 10089.14 7402.64 1037.72 o -14 0 4 33985.05 35570.08 1322.09 o -12 0 4 689.39 1638.14 601.38 o -10 0 4 841.76 1127.08 247.78 o -8 0 4 27073.58 27582.84 1380.46 o -6 0 4 74055.33 76840.20 1557.88 o -4 0 4 34361.26 33746.43 808.54 o -2 0 4 185.88 298.65 82.66 o 0 0 4 51467.31 51842.88 762.67 o 2 0 4 119240.16 119441.47 1551.91 o 4 0 4 158268.38 163973.19 2157.92 o 6 0 4 96648.45 97699.19 2377.35 o 8 0 4 780.64 869.88 171.59 o 10 0 4 3644.26 3197.88 414.05 o 12 0 4 40161.10 40143.86 1328.30 o -13 1 4 39754.21 41206.63 966.73 o -11 1 4 85722.54 87876.32 1429.73 o -9 1 4 57835.23 57698.43 1007.23 o -7 1 4 11595.11 12426.36 386.23 o -5 1 4 25637.63 25878.71 419.58 o -3 1 4 72280.02 69838.48 778.10 o -1 1 4 313953.88 281250.25 2323.53 o 1 1 4 162112.84 153531.98 1665.83 o 3 1 4 38774.56 38492.28 486.89 o 5 1 4 3152.37 3717.49 188.00 o 7 1 4 34723.29 35061.90 576.70 o 9 1 4 81849.28 80379.26 1471.05 o 11 1 4 38802.38 37050.79 867.29 o -12 2 4 4065.42 4061.79 484.30 o -10 2 4 8721.37 8090.40 664.51 o -8 2 4 36004.01 36510.06 672.13 o -6 2 4 88431.71 89178.86 1056.11 o -4 2 4 95380.02 96644.19 1045.01 o -2 2 4 3690.86 3643.60 151.46 o 0 2 4 6394.42 5559.88 158.84 o 2 2 4 62279.18 59987.41 737.27 o 4 2 4 126766.97 128111.70 1266.28 o 6 2 4 45842.85 46673.96 890.66 o 8 2 4 4747.91 4863.50 341.63 o 10 2 4 9918.21 10130.20 571.09 o 12 2 4 25151.99 25557.61 1274.36 o -13 3 4 38205.73 37581.42 4151.60 o -11 3 4 48443.05 49466.07 1431.18 o -9 3 4 58082.91 55927.97 1939.47 o -7 3 4 35.17 197.71 75.18 o -5 3 4 6760.53 7396.80 459.06 o -3 3 4 171221.69 167198.36 1668.01 o -1 3 4 162226.45 163390.70 1619.58 o 1 3 4 235494.13 232855.42 2203.55 o 3 3 4 25514.71 26574.20 446.55 o 5 3 4 1675.98 1984.14 170.02 o 7 3 4 30913.64 31434.49 651.61 o 9 3 4 41174.52 41533.75 1604.51 o 11 3 4 36504.95 37327.59 1126.64 o -12 4 4 2244.99 2091.55 351.89 o -10 4 4 4666.89 5074.90 436.94 o -8 4 4 23940.91 24355.13 641.88 o -6 4 4 62324.04 62531.18 1045.61 o -4 4 4 37804.19 37519.70 646.86 o -2 4 4 7054.65 7310.79 223.03 o 0 4 4 9898.95 9907.48 315.27 o 2 4 4 43207.09 43192.82 762.55 o 4 4 4 72108.68 69979.41 1256.03 o 6 4 4 32808.96 32316.18 731.15 o 8 4 4 1917.78 1974.39 268.81 o 10 4 4 6887.17 6368.03 603.61 o -11 5 4 38528.87 39085.15 1914.99 o -9 5 4 19911.86 19068.42 739.99 o -7 5 4 6669.62 6827.04 362.43 o -5 5 4 17778.69 18170.32 597.02 o -3 5 4 34416.96 36142.11 893.70 o -1 5 4 115123.35 113247.99 1867.00 o 1 5 4 47199.94 46706.30 835.26 o 3 5 4 17619.21 18356.04 530.77 o 5 5 4 3353.52 3933.69 283.14 o 7 5 4 22111.34 20589.29 718.24 o 9 5 4 42784.63 40283.20 1383.51 o -10 6 4 779.63 1043.76 379.84 o -8 6 4 18844.85 17925.10 617.38 o -6 6 4 21219.05 22132.28 1073.39 o -4 6 4 20222.32 22093.00 752.73 o -2 6 4 371.20 394.89 156.96 o 0 6 4 6597.36 7151.54 438.74 o 2 6 4 42384.96 40375.14 1041.26 o 4 6 4 40901.16 39711.90 1074.63 o 6 6 4 29367.83 29928.50 925.53 o 8 6 4 1662.87 1453.79 451.72 o -7 7 4 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