# # 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 379.02 _exptl_crystal_F_000 2296.00 _reflns_d_resolution_high 0.7707 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' _cell_length_a 21.1985 _cell_length_b 11.4000 _cell_length_c 20.9346 _cell_angle_alpha 90.000 _cell_angle_beta 106.588 _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 7 1 -27 1360.82 1481.74 336.99 o 9 1 -27 409.97 637.22 253.04 o 0 0 -26 373.22 411.59 321.66 o 2 0 -26 20.82 345.86 447.56 o 4 0 -26 1640.86 1841.48 656.64 o 6 0 -26 3965.94 5944.10 1215.64 o 8 0 -26 635.06 852.30 557.24 o 10 0 -26 36.24 59.05 211.25 o 12 0 -26 2128.36 1864.14 1430.24 o 14 0 -26 9853.93 9605.99 1152.85 o 1 1 -26 10.44 -145.25 321.34 o 3 1 -26 47.37 -165.05 261.47 o 5 1 -26 342.70 211.03 285.20 o 7 1 -26 940.48 1150.23 447.54 o 9 1 -26 22.94 -14.85 180.57 o 11 1 -26 87.46 -39.36 173.03 o 13 1 -26 155.39 25.29 94.74 o 2 2 -26 146.37 -56.72 291.83 o 4 2 -26 799.28 842.98 377.44 o 6 2 -26 553.18 594.77 254.33 o 8 2 -26 333.31 361.80 207.20 o 10 2 -26 491.41 478.19 225.41 o 12 2 -26 560.12 187.06 226.91 o 14 2 -26 926.61 388.39 233.34 o 3 3 -26 1667.82 1648.04 363.45 o 5 3 -26 1855.74 2005.48 364.97 o 7 3 -26 2650.33 2333.16 381.90 o 9 3 -26 1012.03 863.68 339.45 o 11 3 -26 327.80 518.79 348.93 o 6 4 -26 1308.11 1417.50 535.08 o 8 4 -26 1250.27 998.38 400.30 o 10 4 -26 231.49 131.64 181.95 o -1 1 -25 1952.31 2425.59 393.67 o 1 1 -25 260.41 476.77 236.11 o 3 1 -25 975.15 872.91 256.35 o 5 1 -25 2749.47 3133.97 421.29 o 7 1 -25 1221.73 1334.14 457.39 o 9 1 -25 427.02 542.67 562.75 o 11 1 -25 509.79 513.60 168.67 o 13 1 -25 3492.54 4009.42 344.63 o 15 1 -25 3829.27 4789.68 381.41 o 17 1 -25 417.80 288.51 177.47 o -2 2 -25 510.01 711.47 260.38 o 0 2 -25 9.83 354.56 199.51 o 2 2 -25 61.79 407.72 255.32 o 4 2 -25 766.29 1260.87 344.77 o 6 2 -25 947.89 791.07 388.35 o 8 2 -25 238.43 118.14 356.78 o 10 2 -25 217.75 160.73 254.36 o 12 2 -25 177.59 173.96 113.21 o 14 2 -25 975.55 653.42 295.64 o 16 2 -25 185.62 258.39 151.15 o -1 3 -25 206.33 576.81 230.77 o 1 3 -25 3.48 207.81 206.42 o 3 3 -25 145.50 231.38 282.56 o 5 3 -25 251.45 230.45 278.80 o 7 3 -25 77.18 -48.70 287.36 o 9 3 -25 347.49 208.46 166.81 o 11 3 -25 1010.74 990.08 264.17 o 13 3 -25 167.28 110.07 118.68 o 15 3 -25 458.87 404.45 204.00 o 0 4 -25 848.59 1084.58 450.66 o 2 4 -25 1654.46 1518.15 335.64 o 4 4 -25 4565.88 4881.09 534.83 o 6 4 -25 2259.98 1829.15 387.18 o 8 4 -25 2027.54 1473.59 379.65 o 10 4 -25 570.87 397.22 258.49 o 12 4 -25 2386.53 1973.83 260.26 o 14 4 -25 3032.85 3114.89 457.21 o 3 5 -25 700.31 835.47 320.34 o 5 5 -25 1881.95 1955.52 923.61 o 7 5 -25 540.65 432.86 508.26 o 9 5 -25 215.34 196.90 168.03 o 11 5 -25 705.63 619.38 155.68 o -4 0 -24 4887.45 6493.41 1335.46 o -2 0 -24 1314.45 1144.24 603.89 o 0 0 -24 1670.76 2688.32 801.74 o 2 0 -24 4178.15 4583.54 690.42 o 4 0 -24 6101.68 7961.76 899.01 o 6 0 -24 3865.76 3816.76 609.62 o 8 0 -24 462.06 627.24 315.02 o 10 0 -24 307.47 125.17 223.59 o 12 0 -24 3007.01 3310.94 345.55 o 14 0 -24 3462.99 3519.48 951.90 o 16 0 -24 1568.12 446.26 362.15 o 18 0 -24 900.88 328.53 496.79 o -5 1 -24 311.48 486.24 372.98 o -3 1 -24 788.19 915.87 424.50 o -1 1 -24 983.66 1100.91 442.99 o 1 1 -24 145.64 -123.14 147.93 o 3 1 -24 508.19 385.19 188.40 o 5 1 -24 224.76 245.21 214.94 o 7 1 -24 310.68 220.72 168.26 o 9 1 -24 520.93 689.05 342.13 o 11 1 -24 392.59 393.56 114.08 o 13 1 -24 599.87 416.50 133.59 o 15 1 -24 842.89 381.72 143.55 o 17 1 -24 76.32 23.35 134.70 o 19 1 -24 369.78 8.67 113.72 o -4 2 -24 1733.71 2263.39 528.23 o -2 2 -24 1500.95 1606.66 305.76 o 0 2 -24 1399.00 1795.44 316.30 o 2 2 -24 1013.19 1051.75 254.12 o 4 2 -24 2491.19 3020.01 380.78 o 6 2 -24 2813.28 3565.32 419.87 o 8 2 -24 2701.19 2610.62 368.04 o 10 2 -24 183.38 274.40 119.50 o 12 2 -24 461.59 161.74 101.11 o 14 2 -24 339.49 333.12 173.81 o 16 2 -24 284.52 404.99 206.62 o 18 2 -24 19.27 -44.16 83.60 o -3 3 -24 2694.75 3203.56 446.11 o -1 3 -24 819.94 1197.19 497.54 o 1 3 -24 1125.63 1452.11 275.56 o 3 3 -24 3515.32 3959.55 521.55 o 5 3 -24 3319.72 4283.26 982.40 o 7 3 -24 1015.54 1131.54 331.45 o 9 3 -24 344.12 272.89 244.74 o 11 3 -24 932.74 618.01 324.80 o 13 3 -24 4839.56 4817.14 440.77 o 15 3 -24 2919.17 3067.73 284.54 o 17 3 -24 330.82 221.79 163.10 o -2 4 -24 850.22 876.74 337.84 o 0 4 -24 192.51 437.53 262.78 o 2 4 -24 309.96 329.28 250.19 o 4 4 -24 2043.54 2191.47 359.98 o 6 4 -24 1105.48 941.68 260.09 o 8 4 -24 13.43 -6.57 118.85 o 10 4 -24 393.15 476.52 196.92 o 12 4 -24 456.36 509.06 129.62 o 14 4 -24 126.09 181.23 148.46 o 16 4 -24 834.10 877.98 238.12 o -1 5 -24 1348.94 1421.90 305.44 o 1 5 -24 1061.97 568.88 230.56 o 3 5 -24 2700.60 1982.78 479.80 o 5 5 -24 4058.41 4160.07 604.55 o 7 5 -24 2428.31 2526.84 436.46 o 9 5 -24 1370.47 1311.84 341.33 o 11 5 -24 4533.75 4273.07 287.70 o 13 5 -24 4917.24 4465.62 373.00 o 15 5 -24 3580.84 2284.23 471.89 o 2 6 -24 136.91 298.21 257.18 o 4 6 -24 1339.49 944.03 376.37 o 6 6 -24 1563.86 1788.33 565.32 o 8 6 -24 333.58 317.49 373.74 o 10 6 -24 415.24 146.38 95.18 o 12 6 -24 2195.54 2377.26 617.38 o -7 1 -23 4187.47 4662.35 568.49 o -5 1 -23 6221.49 8300.62 1012.89 o -3 1 -23 4891.16 6153.97 868.41 o -1 1 -23 1173.06 1143.73 410.82 o 1 1 -23 3487.64 4110.17 562.10 o 3 1 -23 5894.56 6507.45 787.38 o 5 1 -23 2812.77 3494.80 584.13 o 7 1 -23 1126.23 1025.36 515.13 o 9 1 -23 239.44 348.20 314.69 o 11 1 -23 5627.33 5899.80 346.27 o 13 1 -23 3884.01 4319.45 223.70 o 15 1 -23 672.62 530.53 138.74 o 17 1 -23 844.24 594.16 145.10 o 19 1 -23 1392.34 562.59 481.27 o -6 2 -23 1152.39 1625.54 528.44 o -4 2 -23 1323.46 1615.06 451.24 o -2 2 -23 426.38 475.35 339.72 o 0 2 -23 12.81 -293.84 293.84 o 2 2 -23 532.27 509.25 217.51 o 4 2 -23 1924.45 2087.83 358.59 o 6 2 -23 452.94 418.62 209.11 o 8 2 -23 974.17 1276.59 311.02 o 10 2 -23 338.58 277.42 106.08 o 12 2 -23 3005.04 3311.72 185.91 o 14 2 -23 2232.58 2238.88 211.65 o 16 2 -23 22.18 21.58 69.66 o 18 2 -23 145.50 214.85 100.21 o 20 2 -23 862.03 604.92 194.69 o -5 3 -23 501.99 409.69 319.87 o -3 3 -23 122.55 237.96 210.87 o -1 3 -23 29.31 17.63 135.39 o 1 3 -23 214.41 80.98 152.71 o 3 3 -23 510.54 381.39 175.04 o 5 3 -23 170.84 215.23 157.82 o 7 3 -23 304.02 297.03 163.51 o 9 3 -23 14.81 52.46 83.68 o 11 3 -23 122.57 40.08 92.71 o 13 3 -23 1120.01 1082.73 183.06 o 15 3 -23 654.04 728.21 200.04 o 17 3 -23 388.10 381.34 202.05 o 19 3 -23 673.15 436.83 145.34 o -4 4 -23 1812.18 1982.48 340.20 o -2 4 -23 544.67 520.48 238.22 o 0 4 -23 990.36 938.42 312.55 o 2 4 -23 2639.44 2438.85 419.79 o 4 4 -23 4430.84 4712.51 631.44 o 6 4 -23 991.02 939.68 455.76 o 8 4 -23 1243.79 1854.16 356.24 o 10 4 -23 2663.01 2957.15 285.79 o 12 4 -23 4855.91 4312.01 333.18 o 14 4 -23 5861.28 6150.69 498.90 o 16 4 -23 1940.01 1839.69 248.78 o 18 4 -23 1122.84 860.41 239.06 o -3 5 -23 196.24 239.44 227.00 o -1 5 -23 197.00 372.37 230.62 o 1 5 -23 315.70 298.62 153.33 o 3 5 -23 407.02 901.58 219.83 o 5 5 -23 726.89 1015.97 331.74 o 7 5 -23 406.65 101.14 124.68 o 9 5 -23 367.59 443.12 244.07 o 11 5 -23 122.98 126.19 108.87 o 13 5 -23 887.10 607.97 183.85 o 15 5 -23 963.90 751.21 202.03 o 17 5 -23 169.43 78.90 331.61 o -2 6 -23 665.02 780.36 160.14 o 0 6 -23 1344.87 1229.84 365.20 o 2 6 -23 1764.73 1469.39 427.95 o 4 6 -23 1078.68 717.48 277.85 o 6 6 -23 2129.50 1811.03 357.61 o 8 6 -23 1754.93 1490.77 324.04 o 10 6 -23 2148.83 1114.98 334.66 o 12 6 -23 4128.46 3460.57 458.91 o 14 6 -23 1084.65 999.84 597.94 o 1 7 -23 248.55 272.53 145.90 o 3 7 -23 1447.35 865.71 226.98 o 5 7 -23 1460.29 818.03 188.39 o 7 7 -23 664.12 1493.21 944.11 o 9 7 -23 347.91 111.81 215.26 o 11 7 -23 884.01 266.09 398.11 o -8 0 -22 3179.20 2970.16 676.82 o -6 0 -22 2957.17 3615.97 656.16 o -4 0 -22 7154.53 8595.09 937.68 o -2 0 -22 2949.98 3214.98 562.38 o 0 0 -22 1101.59 1674.36 392.46 o 2 0 -22 9341.40 10995.28 1059.98 o 4 0 -22 13708.90 13366.14 1201.86 o 6 0 -22 3625.96 4528.30 626.12 o 8 0 -22 124.64 81.22 186.21 o 10 0 -22 2606.36 4023.26 597.94 o 12 0 -22 8025.34 8317.96 1138.29 o 14 0 -22 2256.99 2317.88 208.51 o 16 0 -22 287.95 242.29 104.48 o 18 0 -22 3312.40 1322.26 1414.89 o 20 0 -22 4384.22 3393.29 2414.14 o -7 1 -22 3.67 8.17 154.77 o -5 1 -22 185.79 33.27 141.83 o -3 1 -22 773.42 865.74 248.27 o -1 1 -22 1139.28 1672.21 334.39 o 1 1 -22 563.98 1001.53 277.51 o 3 1 -22 2420.90 2879.85 411.92 o 5 1 -22 206.79 31.93 183.89 o 7 1 -22 65.09 75.69 143.80 o 9 1 -22 929.08 1043.61 243.21 o 11 1 -22 1140.26 1025.05 138.62 o 13 1 -22 1270.37 1283.90 105.29 o 15 1 -22 885.87 860.61 138.31 o 17 1 -22 367.30 260.84 95.14 o 19 1 -22 1121.40 820.78 225.78 o 21 1 -22 1741.91 419.44 252.15 o -8 2 -22 1980.41 2390.47 404.96 o -6 2 -22 2631.18 3197.19 480.59 o -4 2 -22 4380.20 5332.99 640.32 o -2 2 -22 3856.53 5159.50 728.86 o 0 2 -22 2009.16 1937.13 573.05 o 2 2 -22 2319.37 2867.33 421.60 o 4 2 -22 4674.20 4980.12 528.69 o 6 2 -22 6179.47 6818.36 648.41 o 8 2 -22 1083.94 1494.42 382.20 o 10 2 -22 1837.82 1988.74 300.06 o 12 2 -22 5051.51 5188.69 235.82 o 14 2 -22 1053.62 989.49 158.73 o 16 2 -22 734.90 573.77 144.28 o 18 2 -22 383.37 223.95 113.26 o 20 2 -22 285.09 353.31 133.36 o -7 3 -22 1293.85 1642.03 496.70 o -5 3 -22 3832.13 4925.11 675.75 o -3 3 -22 1379.06 1898.43 447.98 o -1 3 -22 422.64 572.24 215.51 o 1 3 -22 2076.17 2558.27 362.85 o 3 3 -22 5678.54 6555.01 581.38 o 5 3 -22 2734.56 3090.94 376.21 o 7 3 -22 1339.98 1098.33 244.81 o 9 3 -22 1665.83 1705.25 189.46 o 11 3 -22 4232.28 4104.92 375.65 o 13 3 -22 4120.29 4633.31 296.86 o 15 3 -22 912.70 945.58 183.94 o 17 3 -22 335.71 268.04 139.43 o 19 3 -22 2188.24 1947.74 247.08 o -6 4 -22 618.61 573.51 333.65 o -4 4 -22 92.07 297.27 366.66 o -2 4 -22 183.11 99.54 161.40 o 0 4 -22 428.27 433.11 205.81 o 2 4 -22 286.64 363.33 231.65 o 4 4 -22 339.57 38.75 189.48 o 6 4 -22 101.02 21.29 158.10 o 8 4 -22 891.34 675.37 285.78 o 10 4 -22 1189.07 731.15 406.52 o 12 4 -22 1036.95 1043.46 225.61 o 14 4 -22 1495.30 1408.96 353.03 o 16 4 -22 377.42 324.99 168.25 o 18 4 -22 209.16 194.61 123.58 o 20 4 -22 284.04 157.84 100.83 o -5 5 -22 2327.18 2943.36 394.52 o -3 5 -22 1020.89 852.69 294.63 o -1 5 -22 135.96 438.39 223.44 o 1 5 -22 758.99 602.05 227.24 o 3 5 -22 1040.11 997.45 346.63 o 5 5 -22 1382.95 1340.40 347.01 o 7 5 -22 1372.88 1293.80 220.95 o 9 5 -22 3466.53 3758.99 459.79 o 11 5 -22 4934.61 5178.49 259.90 o 13 5 -22 2913.04 2908.54 261.31 o 15 5 -22 955.69 1238.25 277.48 o 17 5 -22 2076.06 1236.67 360.22 o -4 6 -22 98.68 110.55 117.49 o -2 6 -22 447.01 349.10 124.08 o 0 6 -22 319.46 219.52 112.38 o 2 6 -22 1167.46 1065.83 435.53 o 4 6 -22 2339.43 2670.47 318.39 o 6 6 -22 277.19 208.87 83.89 o 8 6 -22 13.66 -40.06 121.87 o 10 6 -22 1625.29 1228.43 228.29 o 12 6 -22 2735.74 1785.18 454.16 o 14 6 -22 565.89 580.86 409.35 o 16 6 -22 870.31 709.14 564.52 o -1 7 -22 679.33 670.92 277.96 o 1 7 -22 360.15 232.49 142.15 o 3 7 -22 347.14 282.38 229.97 o 5 7 -22 457.95 445.64 176.25 o 7 7 -22 1021.07 511.23 253.03 o 9 7 -22 145.60 20.26 165.49 o 11 7 -22 127.25 26.01 221.64 o 13 7 -22 52.10 -37.64 352.62 o 15 7 -22 627.59 450.16 313.17 o 2 8 -22 1484.41 930.78 337.71 o 4 8 -22 1542.11 1164.49 557.52 o 6 8 -22 1695.23 2040.56 1090.22 o 8 8 -22 2312.73 545.51 790.20 o 10 8 -22 1280.06 397.87 451.95 o 12 8 -22 915.83 200.75 251.68 o -9 1 -21 2339.76 2756.40 423.39 o -7 1 -21 4624.14 5756.51 560.10 o -5 1 -21 3813.95 4628.80 484.29 o -3 1 -21 2560.88 3261.19 527.58 o -1 1 -21 4377.57 4711.88 443.04 o 1 1 -21 6267.53 6481.42 510.88 o 3 1 -21 7524.41 7476.57 547.42 o 5 1 -21 4229.61 4384.44 510.52 o 7 1 -21 6063.55 6243.65 568.05 o 9 1 -21 5314.97 5764.01 712.09 o 11 1 -21 7238.56 7906.55 339.62 o 13 1 -21 6879.73 7203.60 272.59 o 15 1 -21 2446.82 2397.43 132.17 o 17 1 -21 494.72 613.99 133.93 o 19 1 -21 1825.39 1549.89 204.27 o 21 1 -21 2389.17 844.29 578.94 o -10 2 -21 18.45 45.53 167.69 o -8 2 -21 586.25 586.22 222.50 o -6 2 -21 2200.11 2626.46 366.51 o -4 2 -21 1435.18 1524.57 289.73 o -2 2 -21 516.55 726.54 247.67 o 0 2 -21 870.21 1209.07 314.04 o 2 2 -21 3565.16 4064.95 459.04 o 4 2 -21 1430.62 1651.69 256.35 o 6 2 -21 741.20 768.69 195.56 o 8 2 -21 2045.62 2177.75 295.10 o 10 2 -21 2353.86 2730.74 253.15 o 12 2 -21 5540.88 5874.46 214.06 o 14 2 -21 1110.90 978.03 151.17 o 16 2 -21 102.35 58.44 75.34 o 18 2 -21 751.38 541.57 151.39 o 20 2 -21 2090.12 2577.66 291.93 o 22 2 -21 1281.25 1001.43 451.86 o -9 3 -21 103.99 65.58 164.63 o -7 3 -21 767.51 803.05 245.05 o -5 3 -21 922.94 1041.87 314.07 o -3 3 -21 844.36 746.33 283.85 o -1 3 -21 801.82 947.95 284.88 o 1 3 -21 1941.12 2235.05 362.88 o 3 3 -21 603.23 631.25 243.76 o 5 3 -21 3242.87 3637.33 439.47 o 7 3 -21 707.39 297.91 189.42 o 9 3 -21 41.08 120.58 91.97 o 11 3 -21 5.24 49.83 56.58 o 13 3 -21 263.93 212.31 82.51 o 15 3 -21 566.00 486.83 135.89 o 17 3 -21 82.82 155.68 94.80 o 19 3 -21 76.54 87.50 82.53 o 21 3 -21 38.40 138.31 103.84 o -8 4 -21 1139.01 1432.44 457.46 o -6 4 -21 2694.71 3219.32 549.68 o -4 4 -21 1260.56 1598.36 302.93 o -2 4 -21 485.91 429.75 188.35 o 0 4 -21 890.97 890.68 420.89 o 2 4 -21 4677.03 5025.42 457.49 o 4 4 -21 5959.00 6306.69 472.79 o 6 4 -21 752.81 818.23 188.12 o 8 4 -21 884.22 888.08 191.45 o 10 4 -21 2124.80 2152.62 204.48 o 12 4 -21 3588.11 3720.11 250.88 o 14 4 -21 3426.99 3652.77 250.46 o 16 4 -21 2343.31 2193.95 209.30 o 18 4 -21 2530.80 2276.41 231.82 o 20 4 -21 5030.79 5285.49 338.39 o -7 5 -21 481.22 734.78 355.55 o -5 5 -21 1027.95 1139.30 258.35 o -3 5 -21 295.04 518.56 310.66 o -1 5 -21 325.35 194.66 222.39 o 1 5 -21 669.24 690.44 296.23 o 3 5 -21 1742.56 2189.17 284.70 o 5 5 -21 191.98 196.07 128.94 o 7 5 -21 319.37 74.11 130.80 o 9 5 -21 715.79 320.48 175.58 o 11 5 -21 3789.86 3722.67 213.34 o 13 5 -21 382.99 341.22 104.73 o 15 5 -21 771.84 529.41 155.57 o 17 5 -21 288.46 66.55 116.17 o 19 5 -21 587.52 822.18 262.53 o -6 6 -21 1992.51 1898.04 261.10 o -4 6 -21 2156.78 2330.65 261.84 o -2 6 -21 954.30 811.34 144.13 o 0 6 -21 538.57 607.53 173.48 o 2 6 -21 887.75 686.26 132.37 o 4 6 -21 1474.68 818.30 338.03 o 6 6 -21 2360.77 1917.37 474.50 o 8 6 -21 708.44 444.18 263.58 o 10 6 -21 582.66 381.44 127.75 o 12 6 -21 2059.59 2108.09 188.38 o 14 6 -21 2412.11 1818.58 670.17 o 16 6 -21 2018.04 1833.45 616.31 o 18 6 -21 550.18 592.34 245.18 o -5 7 -21 2149.37 1940.30 236.06 o -3 7 -21 164.18 231.89 176.03 o -1 7 -21 286.03 113.69 89.44 o 1 7 -21 2718.32 2687.72 538.07 o 3 7 -21 3872.99 3580.20 410.61 o 5 7 -21 280.09 184.98 65.54 o 7 7 -21 24.66 8.17 108.59 o 9 7 -21 545.76 320.92 135.77 o 11 7 -21 4104.49 2614.59 1964.38 o 13 7 -21 2643.43 1384.51 1225.13 o 15 7 -21 526.92 785.94 550.74 o 17 7 -21 1778.89 2394.26 728.77 o -2 8 -21 60.65 -80.16 152.46 o 0 8 -21 818.21 657.53 151.61 o 2 8 -21 1382.86 933.17 186.63 o 4 8 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