# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 051111c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 547.00 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8406 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 25.7774 _cell_length_b 9.6705 _cell_length_c 13.4755 _cell_angle_alpha 90.000 _cell_angle_beta 104.318 _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 28.23 -10.12 50.61 o 6 0 0 2248.72 2424.78 190.80 o 8 0 0 41130.62 46483.18 1655.97 o 10 0 0 49934.20 51817.88 1863.28 o 12 0 0 141139.98 175911.13 4233.49 o 14 0 0 38028.74 45175.86 1315.27 o 16 0 0 3812.10 3086.39 200.22 o 18 0 0 1621.61 2438.33 239.56 o 20 0 0 2296.26 2497.21 232.15 o 22 0 0 20158.26 26396.95 838.95 o 24 0 0 17352.86 21818.38 1089.57 o 26 0 0 3009.72 3931.10 498.94 o 28 0 0 1189.72 1737.06 374.83 o 1 1 0 7098.65 8797.65 353.12 o 3 1 0 17243.20 22840.22 477.34 o 5 1 0 542.13 554.75 39.28 o 7 1 0 39.75 74.10 39.81 o 9 1 0 39102.73 42574.22 882.60 o 11 1 0 11360.80 10259.04 279.42 o 13 1 0 5799.03 5572.47 217.68 o 15 1 0 3908.74 4285.80 183.77 o 17 1 0 375.56 521.03 104.49 o 19 1 0 668.60 969.86 113.11 o 21 1 0 1115.35 1334.56 166.34 o 23 1 0 4978.19 5364.51 264.87 o 25 1 0 1283.18 1395.29 185.43 o 27 1 0 1060.54 1554.67 258.56 o 29 1 0 4.83 244.19 183.47 o 0 2 0 28935.25 38244.72 1340.73 o 2 2 0 32990.12 42599.61 754.16 o 4 2 0 8373.04 10870.05 195.04 o 6 2 0 220.81 325.70 36.19 o 8 2 0 6880.11 7722.51 181.31 o 10 2 0 11756.40 13262.03 322.52 o 12 2 0 2148.42 1581.57 103.16 o 14 2 0 26051.66 27131.58 624.41 o 16 2 0 2688.93 3089.65 156.11 o 18 2 0 577.61 569.63 107.05 o 20 2 0 12.15 -90.22 108.84 o 22 2 0 4391.91 4186.88 232.64 o 24 2 0 2332.86 3211.54 253.67 o 26 2 0 2390.88 3575.15 279.68 o 28 2 0 525.19 788.33 236.07 o 1 3 0 70699.26 91051.06 1842.14 o 3 3 0 54826.49 70898.33 1246.73 o 5 3 0 32463.33 40935.22 656.36 o 7 3 0 38531.21 43277.93 789.36 o 9 3 0 78240.05 98235.07 2027.86 o 11 3 0 37870.70 41636.62 878.37 o 13 3 0 45563.75 52038.96 1091.67 o 15 3 0 14373.70 16936.54 433.00 o 17 3 0 4918.86 4385.26 264.60 o 19 3 0 5474.52 5268.90 342.08 o 21 3 0 9997.70 9704.04 458.56 o 23 3 0 7827.21 8036.83 499.25 o 25 3 0 7233.04 7203.51 540.51 o 27 3 0 1320.67 1649.95 238.59 o 0 4 0 12855.45 16192.05 693.67 o 2 4 0 17807.94 21167.08 498.03 o 4 4 0 1967.44 2189.02 108.86 o 6 4 0 3.96 -31.57 31.57 o 8 4 0 617.09 800.24 79.34 o 10 4 0 4855.78 5169.27 156.33 o 12 4 0 766.26 658.44 99.66 o 14 4 0 4382.98 4709.77 252.40 o 16 4 0 429.06 427.03 131.76 o 18 4 0 428.48 307.11 180.97 o 20 4 0 63.81 142.86 149.95 o 22 4 0 1647.09 1873.63 265.94 o 24 4 0 403.05 170.36 177.88 o 26 4 0 409.33 152.21 137.60 o 1 5 0 10109.87 10660.82 305.88 o 3 5 0 39601.83 50741.76 1100.10 o 5 5 0 682.97 721.38 100.92 o 7 5 0 2.09 -0.34 38.24 o 9 5 0 8606.62 9364.17 240.36 o 11 5 0 12069.70 13541.65 388.85 o 13 5 0 6062.65 6262.60 245.83 o 15 5 0 9177.53 10891.71 437.80 o 17 5 0 321.72 442.67 136.44 o 19 5 0 49.51 49.00 114.11 o 21 5 0 2090.17 2531.39 329.58 o 23 5 0 2239.78 2662.55 303.53 o 25 5 0 1167.50 1456.88 270.77 o 0 6 0 54757.19 64448.48 1710.83 o 2 6 0 12456.67 13827.16 390.51 o 4 6 0 2737.72 2427.08 139.61 o 6 6 0 148.12 145.65 59.57 o 8 6 0 4750.10 5194.02 153.51 o 10 6 0 9281.48 10181.35 325.27 o 12 6 0 17848.05 19943.87 538.49 o 14 6 0 4012.20 3540.84 194.99 o 16 6 0 1340.76 1249.78 189.86 o 18 6 0 120.33 -27.03 123.40 o 20 6 0 2406.52 3363.84 309.66 o 22 6 0 2645.27 3460.31 337.84 o 24 6 0 3459.30 4884.41 385.66 o 1 7 0 59.23 42.66 58.36 o 3 7 0 93.03 66.38 86.14 o 5 7 0 826.53 1205.90 239.72 o 7 7 0 2.86 -71.35 71.35 o 9 7 0 735.33 742.57 121.15 o 11 7 0 34.80 66.10 106.71 o 13 7 0 7.80 -81.50 90.39 o 15 7 0 129.10 257.48 139.10 o 17 7 0 256.66 101.43 128.40 o 19 7 0 0.18 22.17 133.66 o 21 7 0 179.36 -10.32 137.43 o 23 7 0 206.70 10.78 182.42 o 0 8 0 9994.51 11582.92 673.43 o 2 8 0 7869.28 8965.75 1121.00 o 4 8 0 12.66 14.10 115.94 o 6 8 0 1176.77 1509.23 292.90 o 8 8 0 1101.16 1496.05 201.76 o 10 8 0 4549.39 5365.16 244.82 o 12 8 0 2501.16 3332.57 393.69 o 14 8 0 2781.90 3510.24 305.74 o 16 8 0 833.83 919.17 204.29 o 18 8 0 2.19 -143.66 143.66 o 20 8 0 179.65 -75.36 152.96 o 1 9 0 3468.58 3880.58 395.13 o 3 9 0 2504.59 2342.84 254.30 o 5 9 0 1544.48 1365.46 213.35 o 7 9 0 1624.80 2198.47 224.52 o 9 9 0 2698.65 3640.08 258.36 o 11 9 0 1440.38 1612.97 276.98 o 13 9 0 1871.97 2287.97 267.04 o 15 9 0 324.11 494.74 186.96 o 17 9 0 19.59 -129.56 129.56 o 0 10 0 324.60 807.35 273.60 o 2 10 0 56.09 5.73 140.42 o 4 10 0 127.44 140.78 154.64 o 6 10 0 54.75 119.16 154.80 o 8 10 0 24.79 -109.88 134.20 o 10 10 0 51.72 66.07 129.66 o 12 10 0 440.80 621.38 340.63 o 14 10 0 116.05 -143.52 143.52 o 1 11 0 1809.97 2111.83 288.36 o 3 11 0 1177.58 1110.36 233.89 o 5 11 0 152.47 255.09 201.75 o 7 11 0 66.03 -96.95 146.51 o -29 1 1 1751.03 2379.42 289.73 o -27 1 1 1135.63 1393.05 253.22 o -25 1 1 157.17 140.48 127.18 o -23 1 1 915.75 640.62 150.90 o -21 1 1 1066.26 874.85 118.81 o -19 1 1 17102.33 16272.52 713.74 o -17 1 1 24797.88 23999.09 984.36 o -15 1 1 5595.38 4569.66 163.94 o -13 1 1 189.44 170.41 56.15 o -11 1 1 11091.43 9477.57 262.88 o -9 1 1 62337.02 59077.42 1453.15 o -7 1 1 76658.30 72177.58 1423.27 o -5 1 1 123939.14 123145.19 2378.65 o -3 1 1 4197.23 4112.17 104.60 o -1 1 1 27564.05 29899.90 735.61 o 1 1 1 21472.03 21927.47 349.91 o 3 1 1 95213.38 97675.42 2309.71 o 5 1 1 66428.85 59907.57 1220.59 o 7 1 1 29952.33 28493.15 534.82 o 9 1 1 10572.78 9646.57 253.18 o 11 1 1 6414.17 5642.38 270.38 o 13 1 1 8075.72 6632.93 326.67 o 15 1 1 31054.48 29938.75 921.00 o 17 1 1 23059.72 21124.03 757.30 o 19 1 1 6286.78 6529.24 347.97 o 21 1 1 16.11 -22.02 107.65 o 23 1 1 754.49 806.47 162.86 o 25 1 1 1430.21 1593.06 360.57 o 27 1 1 2964.50 3311.30 345.59 o 29 1 1 2079.07 2006.20 411.48 o -28 2 1 975.68 1309.20 198.86 o -26 2 1 274.30 319.57 154.73 o -24 2 1 233.07 272.78 122.64 o -22 2 1 6595.62 5953.07 578.65 o -20 2 1 8713.99 8964.23 487.63 o -18 2 1 7171.43 6718.61 374.82 o -16 2 1 10316.11 8818.36 283.25 o -14 2 1 12185.27 11712.73 324.61 o -12 2 1 149.14 140.49 52.64 o -10 2 1 26842.25 24437.93 537.87 o -8 2 1 55957.19 54830.53 1103.41 o -6 2 1 62309.50 60292.60 1198.93 o -4 2 1 15583.09 14551.69 249.07 o -2 2 1 27266.29 28007.55 580.12 o 0 2 1 6583.01 7858.22 197.57 o 2 2 1 7464.54 7373.92 176.52 o 4 2 1 19413.72 18698.46 422.21 o 6 2 1 37420.91 37007.54 791.48 o 8 2 1 20925.29 19651.64 387.21 o 10 2 1 348.38 360.80 49.95 o 12 2 1 9834.81 8738.37 248.87 o 14 2 1 9059.23 7463.13 341.43 o 16 2 1 10278.66 7751.59 511.92 o 18 2 1 9097.20 7470.37 543.10 o 20 2 1 5126.50 4893.06 306.90 o 22 2 1 41.68 -41.99 128.20 o 24 2 1 466.81 318.24 143.53 o 26 2 1 2115.44 2320.28 302.50 o 28 2 1 1459.75 1602.24 279.66 o -29 3 1 85.70 -137.10 137.10 o -27 3 1 26.25 10.60 130.60 o -25 3 1 130.67 37.69 118.26 o -23 3 1 582.76 675.05 150.02 o -21 3 1 1328.86 1150.81 167.15 o -19 3 1 3367.69 3343.90 289.60 o -17 3 1 1859.18 1710.30 134.31 o -15 3 1 626.99 346.08 76.70 o -13 3 1 3436.11 3878.26 157.82 o -11 3 1 3111.92 3070.31 136.71 o -9 3 1 15940.15 16974.69 398.52 o -7 3 1 3515.63 3238.72 106.03 o -5 3 1 5217.25 6076.71 134.79 o -3 3 1 4638.81 5987.33 148.52 o -1 3 1 9494.53 9957.80 219.27 o 1 3 1 12661.82 12408.29 268.59 o 3 3 1 1245.61 1022.86 76.83 o 5 3 1 7369.76 6469.16 167.84 o 7 3 1 6387.70 6360.53 159.46 o 9 3 1 12270.01 12494.66 274.38 o 11 3 1 1140.74 1086.66 74.10 o 13 3 1 476.82 369.20 65.52 o 15 3 1 1156.41 1157.10 169.88 o 17 3 1 1775.44 1484.39 197.43 o 19 3 1 1742.65 1574.54 223.84 o 21 3 1 494.58 509.02 170.74 o 23 3 1 417.82 353.01 174.87 o 25 3 1 29.41 51.52 140.49 o 27 3 1 84.67 54.23 138.72 o -28 4 1 1880.09 2138.95 244.67 o -26 4 1 864.39 942.85 196.93 o -24 4 1 108.06 -20.50 119.82 o -22 4 1 5841.80 4692.44 318.60 o -20 4 1 12223.04 10089.37 450.46 o -18 4 1 19257.26 17651.96 1029.92 o -16 4 1 11330.29 9947.95 400.19 o -14 4 1 1650.46 1471.20 119.93 o -12 4 1 2516.03 2209.16 119.16 o -10 4 1 21414.16 19670.00 492.21 o -8 4 1 41666.59 42177.90 788.13 o -6 4 1 67676.56 68796.03 1082.28 o -4 4 1 32796.16 34940.25 658.91 o -2 4 1 2613.69 2692.53 100.72 o 0 4 1 5408.11 4682.76 167.80 o 2 4 1 21440.23 21764.86 515.73 o 4 4 1 66719.90 65109.56 1341.74 o 6 4 1 58867.44 53824.37 975.60 o 8 4 1 29501.95 27628.06 540.27 o 10 4 1 652.52 581.20 76.55 o 12 4 1 8225.88 7586.91 264.03 o 14 4 1 12619.57 10976.67 353.48 o 16 4 1 18819.53 17288.06 755.62 o 18 4 1 13507.53 12712.35 515.18 o 20 4 1 3956.63 3665.15 324.23 o 22 4 1 3.72 -33.41 150.54 o 24 4 1 969.56 1044.49 230.37 o 26 4 1 1902.83 2330.04 311.33 o -27 5 1 435.46 285.99 147.70 o -25 5 1 28.19 45.18 123.41 o -23 5 1 16.43 -38.08 181.74 o -21 5 1 206.66 149.56 140.43 o -19 5 1 3178.25 3106.24 278.84 o -17 5 1 4852.82 4173.03 259.92 o -15 5 1 2706.06 2708.60 457.72 o -13 5 1 576.59 641.49 141.25 o -11 5 1 1793.02 1646.69 105.28 o -9 5 1 8746.29 7696.22 211.12 o -7 5 1 9048.46 8443.02 196.28 o -5 5 1 6584.19 6003.67 176.21 o -3 5 1 1642.60 1185.85 82.72 o -1 5 1 2602.38 2460.00 104.02 o 1 5 1 2017.12 1892.45 126.27 o 3 5 1 4663.72 4374.96 179.32 o 5 5 1 20825.82 19438.18 418.34 o 7 5 1 16348.18 15567.58 409.61 o 9 5 1 2396.47 2121.21 134.99 o 11 5 1 403.78 237.81 113.89 o 13 5 1 3297.90 2641.20 171.68 o 15 5 1 4433.10 3942.68 211.22 o 17 5 1 5852.92 5376.18 305.93 o 19 5 1 2158.11 1872.88 244.25 o 21 5 1 88.62 -133.69 231.08 o 23 5 1 255.84 55.16 160.77 o 25 5 1 394.96 203.88 189.17 o -24 6 1 25.32 92.52 166.01 o -22 6 1 778.91 725.04 210.85 o -20 6 1 1556.51 1598.54 235.88 o -18 6 1 47.67 -67.49 116.02 o -16 6 1 526.98 389.95 224.38 o -14 6 1 948.40 942.08 159.53 o -12 6 1 753.68 935.79 121.23 o -10 6 1 2662.42 2768.27 130.29 o -8 6 1 3642.50 3497.36 124.61 o -6 6 1 1398.24 1379.43 135.30 o -4 6 1 2992.55 2439.59 113.61 o -2 6 1 2688.00 2922.62 194.66 o 0 6 1 1085.35 1220.69 99.27 o 2 6 1 5345.12 4670.47 197.13 o 4 6 1 2509.46 2231.75 143.14 o 6 6 1 7593.09 6938.07 215.17 o 8 6 1 9372.89 7775.75 233.40 o 10 6 1 1741.59 1898.67 159.62 o 12 6 1 527.13 328.86 99.70 o 14 6 1 80.95 81.60 86.69 o 16 6 1 51.20 -92.29 92.29 o 18 6 1 1662.80 1600.27 228.83 o 20 6 1 1155.04 961.91 201.53 o 22 6 1 548.55 253.08 185.54 o 24 6 1 22.71 -238.17 389.32 o -23 7 1 549.07 213.99 195.71 o -21 7 1 2718.88 2986.91 311.85 o -19 7 1 7758.46 6832.21 374.35 o -17 7 1 9623.12 9113.32 423.59 o -15 7 1 3121.01 3191.89 256.20 o -13 7 1 583.92 361.21 204.90 o -11 7 1 2617.88 2498.53 234.28 o -9 7 1 22536.79 21893.13 559.83 o -7 7 1 23030.07 22428.63 494.73 o -5 7 1 18581.49 18165.45 622.24 o -3 7 1 7978.24 6482.99 320.31 o -1 7 1 27.95 -69.96 69.96 o 1 7 1 5819.30 4754.94 212.79 o 3 7 1 24403.87 23727.23 616.85 o 5 7 1 17540.43 16081.79 464.76 o 7 7 1 4272.36 3949.93 172.42 o 9 7 1 5682.93 4400.33 181.53 o 11 7 1 2100.51 2061.92 206.84 o 13 7 1 4910.81 4136.74 215.69 o 15 7 1 12677.54 11522.14 401.67 o 17 7 1 5960.45 5392.96 329.71 o 19 7 1 2780.23 2327.83 309.35 o 21 7 1 690.67 220.80 178.10 o 23 7 1 8.11 -23.07 174.59 o -20 8 1 541.15 187.87 172.33 o -18 8 1 520.71 338.16 163.18 o -16 8 1 73.04 213.30 145.51 o -14 8 1 1151.82 1169.07 194.32 o -12 8 1 285.81 103.32 117.16 o -10 8 1 2946.09 2782.20 192.84 o -8 8 1 2149.51 2240.13 193.07 o -6 8 1 279.40 101.03 113.91 o -4 8 1 599.89 544.96 147.96 o -2 8 1 295.05 272.70 175.00 o 0 8 1 350.64 153.51 165.80 o 2 8 1 711.94 628.00 154.90 o 4 8 1 1441.47 1328.26 197.48 o 6 8 1 991.98 1037.45 150.47 o 8 8 1 959.24 1057.05 142.77 o 10 8 1 244.56 93.39 117.63 o 12 8 1 1147.99 1221.12 206.92 o 14 8 1 1795.09 1744.42 312.72 o 16 8 1 731.17 852.56 189.72 o 18 8 1 944.91 1062.76 212.32 o 20 8 1 398.14 354.05 176.71 o -17 9 1 664.62 424.37 180.51 o -15 9 1 150.71 12.17 133.42 o -13 9 1 1.13 -90.33 122.10 o -11 9 1 112.64 -23.29 119.81 o -9 9 1 1328.89 1389.90 181.98 o -7 9 1 2682.48 3265.58 403.28 o -5 9 1 1050.59 768.81 170.59 o -3 9 1 481.31 357.62 138.26 o -1 9 1 0.55 -21.76 104.10 o 1 9 1 197.57 78.09 128.39 o 3 9 1 399.41 105.04 137.76 o 5 9 1 1765.57 1697.08 284.11 o 7 9 1 504.43 595.42 154.63 o 9 9 1 147.81 -24.41 112.45 o 11 9 1 304.80 213.15 144.54 o 13 9 1 76.98 -68.83 132.59 o 15 9 1 1212.87 1175.19 219.63 o 17 9 1 1344.08 1129.48 350.61 o -14 10 1 309.13 132.13 157.55 o -12 10 1 59.17 72.75 150.63 o -10 10 1 2060.23 2511.34 383.67 o -8 10 1 3284.21 4458.13 487.92 o -6 10 1 4075.44 5425.30 867.55 o -4 10 1 2068.05 2118.26 266.85 o -2 10 1 49.65 16.70 132.88 o 0 10 1 809.90 611.25 182.66 o 2 10 1 1914.57 1893.26 259.81 o 4 10 1 4038.31 4446.25 343.61 o 6 10 1 4529.52 5758.70 519.29 o 8 10 1 2041.68 2167.74 242.47 o 10 10 1 0.23 -133.25 136.52 o 12 10 1 575.49 577.01 255.36 o 14 10 1 782.88 994.49 217.07 o -7 11 1 142.46 204.01 178.03 o -5 11 1 362.37 120.81 168.20 o -3 11 1 230.96 391.51 175.95 o -1 11 1 6.15 -136.90 136.90 o 1 11 1 116.23 -127.55 146.01 o 3 11 1 230.05 74.46 167.55 o 5 11 1 76.48 -5.63 169.42 o 7 11 1 10.87 83.33 180.50 o -30 0 2 721.94 1254.25 343.25 o -28 0 2 3940.87 4491.68 469.81 o -26 0 2 7876.00 9450.09 646.44 o -24 0 2 14793.96 16163.95 602.02 o -22 0 2 25365.04 27069.43 897.45 o -20 0 2 328.40 1964.29 363.79 o -18 0 2 13756.51 12536.97 461.55 o -16 0 2 18979.38 17701.13 567.88 o -14 0 2 107454.34 106489.05 3094.68 o -12 0 2 42515.24 53731.09 1861.28 o -10 0 2 13515.66 16299.41 475.00 o -8 0 2 11621.36 13206.83 383.51 o -6 0 2 47961.16 46002.12 1128.95 o -4 0 2 29610.94 34519.73 846.37 o -2 0 2 299204.34 306631.16 10321.93 o 0 0 2 162562.53 180428.41 4457.90 o 2 0 2 32716.95 34459.43 976.19 o 6 0 2 12572.67 12822.56 407.28 o 8 0 2 21893.20 20589.18 616.76 o 10 0 2 96258.63 93378.53 3257.67 o 12 0 2 25769.63 47941.98 1796.73 o 14 0 2 9680.90 12097.50 646.44 o 16 0 2 11.40 2729.97 353.37 o 18 0 2 11290.12 11731.96 688.15 o 20 0 2 2790.21 7155.65 549.54 o 22 0 2 4852.84 6761.89 547.39 o 24 0 2 6061.14 7174.35 571.92 o 26 0 2 282.55 1301.20 333.13 o 28 0 2 2.60 -109.20 247.54 o -29 1 2 761.16 1152.07 244.98 o -27 1 2 470.17 484.33 151.36 o -25 1 2 905.27 1658.69 199.33 o -23 1 2 2696.90 3980.94 393.98 o -21 1 2 3.11 -71.30 71.30 o -19 1 2 107.03 10.46 72.53 o -17 1 2 3426.62 2829.95 160.95 o -15 1 2 4357.99 5435.91 179.12 o -13 1 2 14956.43 16198.26 352.59 o -11 1 2 54840.25 54083.68 968.47 o -9 1 2 209.02 679.00 91.42 o -7 1 2 3481.18 2771.06 89.11 o -5 1 2 24078.38 26364.24 507.65 o -1 1 2 20563.01 23008.86 664.56 o 1 1 2 118754.68 122094.42 1570.92 o 3 1 2 11874.41 16130.86 860.90 o 5 1 2 517.64 808.63 193.16 o 7 1 2 2533.08 1990.92 107.29 o 9 1 2 13528.76 21635.38 754.23 o 11 1 2 12246.96 12870.86 370.45 o 13 1 2 12269.99 11411.11 614.09 o 15 1 2 844.28 1835.27 173.89 o 17 1 2 7.34 0.70 80.76 o 19 1 2 16.82 -3.96 133.54 o 21 1 2 7514.71 8262.95 467.81 o 23 1 2 5042.85 5676.07 563.18 o 25 1 2 1096.51 1242.64 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