# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 080801d in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 489.18 _exptl_crystal_F_000 1968.00 _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' _cell_length_a 16.7500 _cell_length_b 12.0274 _cell_length_c 22.5609 _cell_angle_alpha 90.000 _cell_angle_beta 110.054 _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 -26 1102.72 949.29 358.20 o 4 0 -26 1485.32 1135.20 382.03 o 6 0 -26 1637.25 1776.24 406.55 o 8 0 -26 2074.72 1951.93 431.97 o 10 0 -26 2199.62 2397.98 439.92 o 3 1 -26 527.02 424.99 195.10 o 5 1 -26 706.53 869.69 229.79 o 7 1 -26 941.74 576.04 202.87 o 9 1 -26 479.79 278.20 172.42 o 11 1 -26 81.91 78.14 158.64 o 4 2 -26 4.63 8.11 151.10 o 6 2 -26 63.62 87.29 166.86 o 8 2 -26 73.99 85.05 200.32 o 10 2 -26 85.96 82.19 161.59 o 5 3 -26 1254.77 1293.75 263.12 o 7 3 -26 983.90 749.46 226.67 o 9 3 -26 738.74 644.89 216.99 o 1 1 -25 1964.39 2452.96 324.01 o 3 1 -25 2362.32 2544.28 324.26 o 5 1 -25 2670.30 2811.39 326.32 o 7 1 -25 3214.98 3543.50 479.53 o 9 1 -25 1405.36 1616.28 260.90 o 11 1 -25 1256.58 1331.85 283.63 o 13 1 -25 773.50 956.92 254.80 o 2 2 -25 91.30 81.25 159.85 o 4 2 -25 98.64 -46.25 149.70 o 6 2 -25 162.77 -74.00 144.04 o 8 2 -25 289.05 132.32 165.47 o 10 2 -25 788.86 580.81 202.53 o 12 2 -25 1374.96 1133.24 242.85 o 1 3 -25 701.32 956.78 319.38 o 3 3 -25 868.00 633.39 203.71 o 5 3 -25 1830.21 1518.34 268.39 o 7 3 -25 1234.74 1455.17 510.74 o 9 3 -25 1012.58 787.11 217.98 o 11 3 -25 534.89 675.28 206.40 o 4 4 -25 356.52 307.16 187.90 o 6 4 -25 274.81 324.43 193.81 o 8 4 -25 190.30 168.32 192.26 o 10 4 -25 199.48 187.53 187.28 o 5 5 -25 2422.91 3229.63 517.66 o 7 5 -25 1700.35 2029.40 315.01 o -2 0 -24 2041.79 3113.24 489.17 o 0 0 -24 2327.74 2708.73 462.16 o 2 0 -24 2383.71 1871.80 412.90 o 4 0 -24 2142.23 2057.94 397.47 o 6 0 -24 1579.40 1921.51 401.33 o 8 0 -24 1063.79 1343.81 366.60 o 10 0 -24 462.77 131.66 237.44 o 12 0 -24 6.43 -58.11 204.30 o 14 0 -24 111.67 -158.22 212.47 o -1 1 -24 602.03 728.95 210.42 o 1 1 -24 626.50 345.25 224.50 o 3 1 -24 1051.98 1117.32 278.07 o 5 1 -24 2223.96 2567.51 485.77 o 7 1 -24 2675.96 3189.24 338.75 o 9 1 -24 1605.41 1830.27 475.55 o 11 1 -24 2320.56 2715.68 308.92 o 13 1 -24 2276.61 2087.71 282.89 o 0 2 -24 52.13 96.14 175.76 o 2 2 -24 73.95 90.67 166.61 o 4 2 -24 231.58 347.96 172.39 o 6 2 -24 241.83 408.15 184.45 o 8 2 -24 21.60 -128.44 127.52 o 10 2 -24 47.05 -145.80 134.84 o 12 2 -24 27.19 -186.84 124.56 o 14 2 -24 89.17 87.42 216.78 o -1 3 -24 1086.63 704.37 317.79 o 1 3 -24 1035.21 907.59 226.48 o 3 3 -24 1465.82 1392.09 254.75 o 5 3 -24 2521.89 2897.04 332.50 o 7 3 -24 2952.88 3147.27 341.67 o 9 3 -24 2304.70 2398.43 301.55 o 11 3 -24 1840.31 1899.50 272.22 o 13 3 -24 1044.48 1035.44 230.17 o 0 4 -24 2455.22 3003.83 485.77 o 2 4 -24 2148.73 1923.57 287.65 o 4 4 -24 1067.19 884.42 227.50 o 6 4 -24 954.38 696.29 209.32 o 8 4 -24 1127.18 1040.04 235.78 o 10 4 -24 127.34 69.34 153.32 o 12 4 -24 43.27 -121.10 142.23 o 1 5 -24 494.92 323.01 264.90 o 3 5 -24 537.11 360.01 248.33 o 5 5 -24 678.57 527.94 245.95 o 7 5 -24 810.03 689.26 268.65 o 9 5 -24 765.15 923.72 296.68 o 11 5 -24 495.60 490.91 201.16 o 4 6 -24 566.99 613.11 305.99 o 6 6 -24 569.69 502.51 214.65 o 8 6 -24 476.46 898.67 238.68 o -3 1 -23 272.29 132.68 159.95 o -1 1 -23 69.13 -75.12 133.97 o 1 1 -23 219.01 211.89 203.73 o 3 1 -23 28.56 -92.90 127.79 o 5 1 -23 316.69 126.03 151.51 o 7 1 -23 1264.05 1352.27 240.16 o 9 1 -23 1615.48 1291.97 237.68 o 11 1 -23 1854.83 1905.59 270.05 o 13 1 -23 2114.50 2373.65 286.09 o 15 1 -23 909.10 871.99 207.67 o -2 2 -23 3865.69 4178.37 353.68 o 0 2 -23 5346.63 5547.96 377.12 o 2 2 -23 6455.77 6726.86 408.55 o 4 2 -23 6519.32 6922.16 413.33 o 6 2 -23 6225.64 6869.27 406.40 o 8 2 -23 4578.89 4271.85 326.15 o 10 2 -23 3725.40 3989.06 311.89 o 12 2 -23 2086.50 1807.27 265.62 o 14 2 -23 1528.48 1613.85 261.74 o -1 3 -23 391.80 411.09 238.34 o 1 3 -23 405.54 297.95 177.28 o 3 3 -23 542.37 307.95 175.32 o 5 3 -23 627.33 590.34 341.74 o 7 3 -23 595.83 500.19 189.22 o 9 3 -23 888.56 746.58 204.94 o 11 3 -23 1136.38 1040.03 223.53 o 13 3 -23 941.23 1057.58 217.21 o -2 4 -23 276.91 158.44 239.71 o 0 4 -23 43.63 10.90 207.02 o 2 4 -23 25.14 -114.91 134.86 o 4 4 -23 159.06 209.94 165.97 o 6 4 -23 794.14 754.97 210.85 o 8 4 -23 727.85 722.80 272.85 o 10 4 -23 850.99 750.63 216.47 o 12 4 -23 313.33 151.24 164.34 o -1 5 -23 207.13 15.21 213.15 o 1 5 -23 183.56 -29.28 219.96 o 3 5 -23 193.16 124.58 166.79 o 5 5 -23 769.56 744.34 303.04 o 7 5 -23 445.47 328.00 169.36 o 9 5 -23 817.78 817.04 211.93 o 11 5 -23 784.96 906.79 218.70 o 2 6 -23 2886.34 2716.00 470.79 o 4 6 -23 3583.38 4221.66 478.73 o 6 6 -23 2441.37 2518.13 390.20 o 8 6 -23 2240.23 2681.33 322.54 o 10 6 -23 1294.13 1245.43 242.70 o 3 7 -23 993.97 776.55 317.79 o 5 7 -23 988.25 885.28 313.03 o 7 7 -23 1104.91 966.36 237.91 o -4 0 -22 449.70 268.08 236.98 o -2 0 -22 2560.28 2139.20 379.31 o 0 0 -22 8459.86 9035.31 666.91 o 2 0 -22 4607.47 4793.68 485.54 o 4 0 -22 4684.68 4516.98 460.80 o 6 0 -22 7058.70 8212.23 607.67 o 8 0 -22 10748.34 11169.75 701.41 o 10 0 -22 9585.60 10178.46 659.42 o 12 0 -22 9957.93 11061.70 692.11 o 14 0 -22 3679.01 4175.35 438.10 o 16 0 -22 2483.11 2751.18 448.09 o -5 1 -22 1222.94 1286.15 329.60 o -3 1 -22 1331.12 858.37 208.62 o -1 1 -22 1863.46 2099.23 322.56 o 1 1 -22 2036.02 2240.61 283.10 o 3 1 -22 312.84 333.96 161.52 o 5 1 -22 102.15 11.94 132.26 o 7 1 -22 120.28 40.24 132.34 o 9 1 -22 260.28 96.15 137.04 o 11 1 -22 427.96 245.23 157.17 o 13 1 -22 289.73 453.13 292.48 o 15 1 -22 71.58 -45.58 138.63 o -4 2 -22 154.78 -172.74 174.11 o -2 2 -22 200.02 80.74 151.05 o 0 2 -22 619.94 645.90 196.75 o 2 2 -22 420.57 198.47 152.85 o 4 2 -22 233.61 -15.39 134.75 o 6 2 -22 246.31 328.33 154.19 o 8 2 -22 68.61 61.27 129.40 o 10 2 -22 9.43 -4.93 121.36 o 12 2 -22 212.34 539.32 176.23 o 14 2 -22 37.62 -49.24 147.50 o 16 2 -22 66.85 -38.44 150.05 o -3 3 -22 2838.45 2840.16 447.41 o -1 3 -22 2494.85 2344.97 294.76 o 1 3 -22 1391.55 1665.85 253.82 o 3 3 -22 1019.30 720.78 194.75 o 5 3 -22 1761.62 1632.03 244.85 o 7 3 -22 377.58 260.31 154.56 o 9 3 -22 27.89 -155.22 118.38 o 11 3 -22 15.66 -176.48 127.13 o 13 3 -22 175.30 47.86 139.39 o 15 3 -22 141.18 -92.11 140.12 o -2 4 -22 2346.45 2459.49 423.57 o 0 4 -22 1360.88 1079.82 323.92 o 2 4 -22 3324.71 3671.93 328.29 o 4 4 -22 7548.94 8168.56 871.55 o 6 4 -22 6507.73 7124.83 408.24 o 8 4 -22 4182.04 4309.76 317.00 o 10 4 -22 4191.24 4458.85 325.87 o 12 4 -22 3157.17 3725.04 310.41 o 14 4 -22 3187.83 3986.81 335.71 o -1 5 -22 937.98 1102.52 314.62 o 1 5 -22 931.10 928.64 303.27 o 3 5 -22 1096.88 944.34 498.71 o 5 5 -22 1206.33 1470.78 257.36 o 7 5 -22 1464.45 1651.95 389.64 o 9 5 -22 1221.92 1248.49 239.37 o 11 5 -22 895.13 1112.30 229.69 o 13 5 -22 534.46 632.27 189.37 o 0 6 -22 395.46 241.52 237.66 o 2 6 -22 980.21 1516.10 371.59 o 4 6 -22 977.42 975.01 217.57 o 6 6 -22 683.42 820.90 214.82 o 8 6 -22 520.58 211.90 177.60 o 10 6 -22 466.11 323.15 182.34 o 12 6 -22 261.06 285.47 177.14 o 1 7 -22 991.95 945.43 333.00 o 3 7 -22 853.45 971.99 319.61 o 5 7 -22 420.09 531.40 302.13 o 7 7 -22 249.37 13.37 160.61 o 9 7 -22 10.86 86.15 169.50 o 11 7 -22 72.73 39.68 171.58 o 4 8 -22 1855.71 1870.44 392.47 o 6 8 -22 2455.97 2742.33 436.74 o -5 1 -21 2459.83 2083.82 409.95 o -3 1 -21 2540.96 2820.36 308.81 o -1 1 -21 6728.69 6716.01 391.48 o 1 1 -21 5156.28 5310.85 520.50 o 3 1 -21 4687.18 4747.41 322.46 o 5 1 -21 3210.62 3362.48 279.20 o 7 1 -21 4603.48 4835.72 318.01 o 9 1 -21 1604.54 1596.61 241.52 o 11 1 -21 1453.26 1751.24 411.77 o 13 1 -21 738.76 535.00 188.35 o 15 1 -21 200.92 62.43 144.77 o -6 2 -21 506.55 75.59 220.87 o -4 2 -21 462.94 113.27 220.41 o -2 2 -21 152.53 -87.75 134.69 o 0 2 -21 773.12 517.95 184.66 o 2 2 -21 671.62 478.02 169.27 o 4 2 -21 1502.70 1366.95 221.83 o 6 2 -21 4296.27 3853.43 289.55 o 8 2 -21 7040.73 6885.65 377.46 o 10 2 -21 5483.40 5516.49 338.96 o 12 2 -21 6643.43 7198.68 391.55 o 14 2 -21 4230.32 4453.00 313.99 o 16 2 -21 2485.71 3138.41 319.42 o -5 3 -21 812.94 413.36 248.79 o -3 3 -21 1781.09 1290.24 335.95 o -1 3 -21 1579.05 1471.21 236.66 o 1 3 -21 2706.35 2837.85 296.18 o 3 3 -21 2775.99 3020.97 305.52 o 5 3 -21 2482.25 2887.11 299.03 o 7 3 -21 2271.79 3100.89 298.67 o 9 3 -21 2286.33 2702.73 289.74 o 11 3 -21 335.31 25.32 143.14 o 13 3 -21 851.38 1070.41 300.20 o 15 3 -21 779.13 1002.77 210.69 o -4 4 -21 312.70 103.51 226.09 o -2 4 -21 1457.96 1079.59 336.86 o 0 4 -21 1032.23 762.38 197.30 o 2 4 -21 1559.23 1357.17 234.15 o 4 4 -21 1193.97 860.81 518.00 o 6 4 -21 389.60 466.02 174.74 o 8 4 -21 468.36 545.24 180.28 o 10 4 -21 671.92 707.04 185.47 o 12 4 -21 1182.80 1262.74 232.10 o 14 4 -21 316.53 218.26 165.25 o -3 5 -21 2921.49 3091.22 486.00 o -1 5 -21 3658.19 3805.80 440.37 o 1 5 -21 2891.81 2849.92 438.78 o 3 5 -21 3843.14 4565.56 331.35 o 5 5 -21 5396.83 5312.10 349.90 o 7 5 -21 3717.73 3815.64 303.82 o 9 5 -21 2391.59 2881.66 313.28 o 11 5 -21 1518.25 1480.86 241.00 o 13 5 -21 648.22 536.26 198.39 o -2 6 -21 59.72 273.30 236.07 o 0 6 -21 35.37 -9.53 186.82 o 2 6 -21 146.32 -26.79 218.14 o 4 6 -21 1367.70 1482.00 287.15 o 6 6 -21 2081.12 1939.82 439.69 o 8 6 -21 1716.46 2105.57 284.51 o 10 6 -21 2159.66 2335.00 289.25 o 12 6 -21 2441.05 2844.35 317.96 o -1 7 -21 416.31 606.08 268.54 o 1 7 -21 739.01 394.29 244.02 o 3 7 -21 180.75 316.66 265.13 o 5 7 -21 176.67 175.94 162.21 o 7 7 -21 843.07 730.70 210.65 o 9 7 -21 1227.57 1705.24 267.17 o 11 7 -21 1015.41 1181.51 241.70 o 2 8 -21 1637.01 1261.19 330.28 o 4 8 -21 1626.87 1618.48 358.65 o 6 8 -21 1084.74 1381.04 339.81 o 8 8 -21 673.48 662.55 490.76 o 10 8 -21 489.42 811.62 229.41 o -6 0 -20 4348.27 3882.07 433.56 o -4 0 -20 3855.78 3459.63 405.64 o -2 0 -20 6111.32 5927.07 504.38 o 0 0 -20 4045.83 4049.14 421.98 o 2 0 -20 727.04 262.63 200.21 o 4 0 -20 185.15 16.80 160.03 o 6 0 -20 400.50 330.96 192.49 o 8 0 -20 804.45 650.57 237.44 o 10 0 -20 2007.74 1658.20 314.16 o 12 0 -20 2566.54 2317.85 368.19 o 14 0 -20 1957.14 1507.93 348.21 o 16 0 -20 784.70 693.02 274.66 o -7 1 -20 696.50 837.84 300.09 o -5 1 -20 1592.87 1680.44 318.25 o -3 1 -20 2141.75 1946.54 250.59 o -1 1 -20 3677.75 3653.08 288.31 o 1 1 -20 3380.66 3297.65 270.94 o 3 1 -20 4898.90 4556.97 308.29 o 5 1 -20 7664.39 7349.25 382.57 o 7 1 -20 7064.37 7158.05 372.32 o 9 1 -20 6108.01 5514.47 414.49 o 11 1 -20 2982.07 3320.29 276.30 o 13 1 -20 2270.19 2350.81 264.11 o 15 1 -20 1860.38 1639.79 239.02 o 17 1 -20 930.51 1221.21 224.14 o -6 2 -20 59.64 19.07 180.46 o -4 2 -20 139.38 18.84 182.28 o -2 2 -20 183.22 357.79 154.35 o 0 2 -20 174.36 309.81 134.28 o 2 2 -20 317.36 277.67 141.16 o 4 2 -20 1400.68 802.29 184.66 o 6 2 -20 102.05 0.01 119.01 o 8 2 -20 157.61 11.08 121.95 o 10 2 -20 577.93 364.23 151.88 o 12 2 -20 418.04 335.21 151.89 o 14 2 -20 317.01 173.43 140.51 o 16 2 -20 50.70 20.68 134.17 o -5 3 -20 1648.46 1256.87 333.46 o -3 3 -20 1159.78 1166.30 302.58 o -1 3 -20 3822.56 3955.77 393.27 o 1 3 -20 5185.61 5844.30 348.47 o 3 3 -20 6230.71 6793.37 379.87 o 5 3 -20 8853.01 8883.76 425.11 o 7 3 -20 6389.82 6957.60 371.96 o 9 3 -20 4279.97 4016.93 291.66 o 11 3 -20 3463.32 3861.30 283.90 o 13 3 -20 3048.32 3442.52 295.29 o 15 3 -20 2170.32 2280.19 277.80 o -6 4 -20 2972.64 2582.30 435.83 o -4 4 -20 2705.38 2675.36 430.16 o -2 4 -20 2985.74 2396.61 396.56 o 0 4 -20 1185.10 660.75 222.23 o 2 4 -20 346.59 196.64 136.69 o 4 4 -20 563.74 446.38 165.34 o 6 4 -20 14.91 -9.70 118.46 o 8 4 -20 635.99 368.27 156.39 o 10 4 -20 1269.92 993.55 200.77 o 12 4 -20 986.33 957.76 201.23 o 14 4 -20 1826.89 1751.73 315.52 o 16 4 -20 1307.20 1638.26 252.08 o -5 5 -20 301.82 44.49 228.36 o -3 5 -20 1393.27 1540.16 345.94 o -1 5 -20 967.14 1055.53 317.57 o 1 5 -20 1362.50 1332.30 216.77 o 3 5 -20 2007.20 1994.60 251.89 o 5 5 -20 1128.86 1437.35 224.39 o 7 5 -20 1206.42 1133.13 213.27 o 9 5 -20 1428.04 1500.42 231.59 o 11 5 -20 1196.07 1277.82 226.79 o 13 5 -20 818.41 671.26 192.19 o 15 5 -20 1152.81 1574.85 262.29 o -4 6 -20 492.96 191.13 238.12 o -2 6 -20 1562.25 2108.78 395.88 o 0 6 -20 2354.36 2799.30 424.93 o 2 6 -20 2115.20 1590.55 342.31 o 4 6 -20 1328.71 1468.59 236.06 o 6 6 -20 1293.11 1390.21 232.80 o 8 6 -20 1446.71 1595.76 368.64 o 10 6 -20 1033.20 1200.09 224.50 o 12 6 -20 1168.77 1497.71 310.98 o 14 6 -20 268.60 308.26 233.80 o -3 7 -20 1887.14 2158.27 428.79 o -1 7 -20 2734.61 3287.80 476.24 o 1 7 -20 3103.60 3444.88 471.47 o 3 7 -20 3694.42 3585.84 418.81 o 5 7 -20 4004.63 4146.18 332.70 o 7 7 -20 4183.52 4196.18 342.28 o 9 7 -20 3254.86 3553.17 315.50 o 11 7 -20 2858.90 2997.20 674.40 o 13 7 -20 1747.22 1682.94 352.98 o 0 8 -20 1195.52 911.84 304.63 o 2 8 -20 632.04 997.19 296.23 o 4 8 -20 14.43 22.47 199.53 o 6 8 -20 118.66 -45.63 181.60 o 8 8 -20 775.16 925.68 234.15 o 10 8 -20 431.35 499.74 183.98 o 1 9 -20 355.84 366.82 246.06 o 3 9 -20 536.05 456.94 237.21 o 5 9 -20 392.54 397.01 240.84 o 7 9 -20 216.05 200.66 231.08 o 9 9 -20 325.09 270.58 282.84 o -7 1 -19 156.13 154.36 218.14 o -5 1 -19 28.87 43.68 121.17 o -3 1 -19 438.83 180.47 133.86 o -1 1 -19 926.36 616.98 179.67 o 1 1 -19 1777.13 2032.35 243.33 o 3 1 -19 538.61 427.76 149.51 o 5 1 -19 4131.61 3686.97 355.36 o 7 1 -19 4999.77 5334.79 413.47 o 9 1 -19 4030.61 4139.52 273.58 o 11 1 -19 3566.97 3393.97 252.29 o 13 1 -19 4712.33 4374.50 384.64 o 15 1 -19 3142.61 3285.06 287.12 o 17 1 -19 2416.23 3178.15 286.29 o -8 2 -19 4563.43 4730.35 495.76 o -6 2 -19 7263.58 6968.30 560.45 o -4 2 -19 7957.24 7919.05 405.09 o -2 2 -19 9284.10 9221.74 602.56 o 0 2 -19 13653.72 14118.48 538.42 o 2 2 -19 5753.46 6345.61 350.90 o 4 2 -19 7428.77 7793.99 384.82 o 6 2 -19 7132.19 7098.29 361.08 o 8 2 -19 2635.51 2560.43 410.63 o 10 2 -19 1823.08 1654.17 220.05 o 12 2 -19 1347.14 1050.81 197.71 o 14 2 -19 252.52 8.15 120.84 o 16 2 -19 168.26 4.88 126.96 o -7 3 -19 257.26 137.56 209.97 o -5 3 -19 319.51 64.92 207.02 o -3 3 -19 393.72 133.25 186.59 o -1 3 -19 1137.28 890.15 183.03 o 1 3 -19 77.36 -69.16 104.27 o 3 3 -19 3590.44 3597.19 269.42 o 5 3 -19 4986.42 4895.52 305.97 o 7 3 -19 4405.91 4432.63 293.40 o 9 3 -19 2962.74 2953.08 259.78 o 11 3 -19 1657.08 1909.97 234.45 o 13 3 -19 3682.27 3780.05 284.56 o 15 3 -19 2469.56 2511.69 274.53 o 17 3 -19 926.40 1132.34 219.71 o -6 4 -19 183.39 115.99 193.85 o -4 4 -19 129.43 -23.83 187.50 o -2 4 -19 911.51 1170.16 296.91 o 0 4 -19 1366.63 1148.92 199.98 o 2 4 -19 871.34 1003.17 193.37 o 4 4 -19 480.07 485.67 232.67 o 6 4 -19 820.75 633.16 168.45 o 8 4 -19 515.33 391.74 156.29 o 10 4 -19 987.28 996.92 191.06 o 12 4 -19 239.38 250.26 144.61 o 14 4 -19 101.01 -13.37 139.51 o 16 4 -19 445.02 280.87 164.25 o -5 5 -19 254.38 47.90 202.93 o -3 5 -19 1343.09 1126.58 304.40 o -1 5 -19 811.18 625.83 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