# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' z in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 364.78 _exptl_crystal_F_000 1022.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.4876 _cell_length_b 9.8548 _cell_length_c 14.1735 _cell_angle_alpha 90.769 _cell_angle_beta 91.576 _cell_angle_gamma 91.113 _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 8734.20 8006.17 128.79 o 3 0 0 513.55 432.61 34.65 o 4 0 0 1629.01 1880.52 75.31 o 5 0 0 7946.42 7636.66 172.17 o 6 0 0 5258.33 5197.09 176.69 o 7 0 0 28.33 47.88 44.05 o 8 0 0 5842.97 5954.41 192.76 o 9 0 0 25126.02 24771.02 562.69 o -10 1 0 6546.91 6559.50 413.59 o -9 1 0 12238.92 11845.63 369.42 o -8 1 0 10886.13 11544.18 294.70 o -7 1 0 3411.17 3426.42 137.73 o -6 1 0 7836.25 7841.61 191.14 o -5 1 0 12725.52 13042.20 241.24 o -4 1 0 34611.99 36051.84 482.17 o -3 1 0 33714.19 34463.38 443.34 o -2 1 0 13767.71 13206.81 189.22 o -1 1 0 22142.27 24697.45 458.46 o 1 1 0 72037.98 72927.72 1824.44 o 2 1 0 13347.83 14544.05 203.23 o 3 1 0 16493.93 16952.53 392.55 o 4 1 0 5772.92 6212.39 167.46 o 5 1 0 32098.68 33294.29 569.67 o 6 1 0 30196.76 32162.56 586.61 o 7 1 0 7704.70 8089.31 212.37 o 8 1 0 541.79 426.01 73.96 o 10 1 0 2312.45 2309.82 315.44 o 11 1 0 188.58 364.24 244.54 o -11 2 0 145.93 -141.58 144.15 o -10 2 0 580.92 857.24 199.51 o -9 2 0 2352.37 2350.29 197.64 o -8 2 0 1610.89 1945.93 152.91 o -7 2 0 3.04 -21.94 48.22 o -6 2 0 3650.40 4113.90 138.33 o -5 2 0 7161.14 7396.58 171.52 o -4 2 0 111833.93 115862.96 1353.23 o -3 2 0 66544.33 65843.82 790.79 o -2 2 0 5448.09 5224.11 148.71 o -1 2 0 6068.28 5479.87 141.69 o 0 2 0 1.22 26.10 29.51 o 1 2 0 1487.53 1405.65 119.82 o 2 2 0 779.75 844.44 76.83 o 3 2 0 4557.68 4296.34 124.17 o 4 2 0 435.38 643.64 50.37 o 5 2 0 34419.68 35610.58 499.78 o 6 2 0 30561.45 33673.77 500.56 o 7 2 0 871.43 883.65 80.44 o 8 2 0 4094.95 4102.53 285.95 o 10 2 0 230.91 353.95 220.09 o 11 2 0 733.06 711.80 296.05 o -10 3 0 2934.00 2801.58 569.78 o -9 3 0 83.68 129.99 90.79 o -8 3 0 2688.26 2644.34 274.28 o -7 3 0 2452.22 2544.00 168.86 o -6 3 0 4285.94 3745.04 181.29 o -5 3 0 2727.96 3002.85 110.03 o -4 3 0 33636.41 34219.37 471.45 o -3 3 0 28856.15 27887.33 537.16 o -2 3 0 3473.73 3669.11 154.55 o -1 3 0 37945.16 35982.85 495.64 o 0 3 0 11837.38 12302.44 226.96 o 1 3 0 1020.84 823.57 67.86 o 2 3 0 19168.85 20541.09 630.19 o 3 3 0 6015.18 6280.66 155.99 o 4 3 0 212.50 213.83 37.77 o 5 3 0 44.89 99.41 50.84 o 6 3 0 3813.93 4097.81 249.91 o 7 3 0 1622.83 2000.73 195.70 o 9 3 0 3394.45 3130.64 360.58 o 10 3 0 694.77 727.25 276.74 o -10 4 0 4026.61 4193.27 356.74 o -9 4 0 1274.94 1559.99 180.87 o -8 4 0 8093.41 7864.34 314.45 o -7 4 0 9896.64 9914.02 336.04 o -6 4 0 754.58 679.34 108.77 o -5 4 0 1207.47 1127.61 114.66 o -4 4 0 3229.54 3353.08 101.12 o -3 4 0 397.18 597.94 55.38 o -2 4 0 377.28 371.43 34.66 o -1 4 0 14960.51 13882.62 234.26 o 0 4 0 15798.54 17192.44 275.37 o 1 4 0 13709.16 13221.26 315.96 o 2 4 0 31045.14 32631.11 449.72 o 3 4 0 580.75 653.37 91.20 o 4 4 0 5131.51 5134.73 202.10 o 5 4 0 30833.06 31323.01 612.62 o 6 4 0 6854.14 6809.39 258.76 o 7 4 0 133.43 110.92 96.15 o 8 4 0 2577.49 2642.24 319.34 o 9 4 0 2952.51 3239.80 378.58 o 10 4 0 487.35 595.94 276.73 o -10 5 0 3.40 82.98 163.45 o -9 5 0 264.75 222.67 162.17 o -8 5 0 1101.40 1170.14 216.26 o -7 5 0 9087.32 9194.20 482.21 o -6 5 0 24.39 84.03 74.82 o -5 5 0 29543.60 28687.20 917.58 o -4 5 0 31831.26 31010.73 951.20 o -3 5 0 2157.48 2188.75 145.04 o -2 5 0 258.16 327.44 41.85 o -1 5 0 3622.33 3780.65 121.24 o 0 5 0 3832.11 4446.51 133.38 o 1 5 0 3331.79 3403.04 148.28 o 2 5 0 3803.17 4029.47 127.60 o 3 5 0 4964.85 5406.75 266.75 o 4 5 0 46461.80 47612.10 855.17 o 5 5 0 23652.51 23624.19 535.31 o 6 5 0 5003.76 4950.22 240.16 o 7 5 0 842.29 1040.09 238.14 o 8 5 0 1472.35 1340.14 281.93 o 9 5 0 533.07 657.73 270.30 o 10 5 0 2188.21 2406.26 390.10 o -9 6 0 1520.58 1891.01 206.58 o -8 6 0 4093.06 4244.01 407.63 o -7 6 0 2593.77 2729.19 205.43 o -6 6 0 14.82 47.25 98.46 o -5 6 0 10585.07 10276.38 346.48 o -4 6 0 26035.00 27110.31 605.06 o -3 6 0 1783.33 1994.84 152.80 o -2 6 0 9385.73 9902.57 361.27 o -1 6 0 73.85 143.55 52.26 o 0 6 0 5343.41 5715.85 168.78 o 1 6 0 33148.21 33332.27 506.32 o 2 6 0 30573.18 29608.86 459.95 o 3 6 0 2804.64 3082.34 193.01 o 4 6 0 6486.19 6499.50 274.33 o 5 6 0 10907.78 11230.44 363.04 o 6 6 0 18.85 13.08 110.02 o 7 6 0 1731.82 1465.10 269.07 o 8 6 0 515.97 178.91 223.96 o 9 6 0 591.72 884.27 305.05 o -9 7 0 3694.55 4318.35 300.69 o -8 7 0 9308.35 10857.39 715.39 o -7 7 0 4746.98 4748.64 269.55 o -6 7 0 546.60 627.45 132.55 o -5 7 0 461.66 393.04 178.91 o -4 7 0 5064.64 5032.31 246.18 o -3 7 0 6394.94 6580.35 367.97 o -2 7 0 856.81 910.32 117.37 o -1 7 0 357.29 502.95 99.59 o 0 7 0 21385.48 22020.27 540.09 o 1 7 0 40863.50 40130.07 1499.63 o 2 7 0 20290.98 20654.36 509.71 o 3 7 0 1911.61 2252.37 186.90 o 4 7 0 2314.28 2002.21 231.13 o 5 7 0 28.70 28.55 111.23 o 6 7 0 1741.38 2283.91 296.11 o 7 7 0 284.94 149.30 222.67 o 8 7 0 503.26 433.76 263.86 o -8 8 0 7390.83 8342.91 389.41 o -7 8 0 2675.16 2688.98 230.49 o -6 8 0 543.83 821.74 149.30 o -5 8 0 1576.99 1647.97 180.33 o -4 8 0 26.02 56.94 82.25 o -3 8 0 12660.35 11805.61 481.28 o -2 8 0 12686.97 13063.48 402.83 o -1 8 0 3069.71 3242.56 203.21 o 0 8 0 5750.30 6012.62 255.34 o 1 8 0 6653.33 7375.27 333.81 o 2 8 0 2561.39 2732.36 213.91 o 3 8 0 1873.25 1701.23 190.95 o 4 8 0 1576.73 1591.63 188.81 o 5 8 0 238.80 258.10 137.37 o 6 8 0 5013.22 5245.28 430.24 o 7 8 0 6682.68 7220.34 515.37 o 8 8 0 1617.23 1217.83 324.41 o -7 9 0 2555.18 2747.61 293.56 o -6 9 0 148.97 132.58 115.63 o -5 9 0 614.67 695.99 146.99 o -4 9 0 1501.89 1417.06 173.03 o -3 9 0 11685.67 11800.44 411.19 o -2 9 0 12573.38 13440.49 431.60 o -1 9 0 3452.00 3667.93 341.29 o 0 9 0 2238.54 2370.43 330.91 o 1 9 0 1301.25 1224.26 271.63 o 2 9 0 733.08 764.25 161.56 o 3 9 0 277.51 166.03 157.02 o 4 9 0 119.76 -33.02 132.41 o 5 9 0 1198.75 1531.87 308.95 o 6 9 0 4036.98 4566.76 452.04 o 7 9 0 4142.54 4341.33 464.91 o -6 10 0 2832.52 2745.34 441.64 o -5 10 0 31.38 88.34 120.02 o -4 10 0 258.84 160.67 122.77 o -3 10 0 3522.17 2806.12 399.86 o -2 10 0 1794.54 1445.78 297.39 o -1 10 0 274.15 198.21 203.36 o 0 10 0 3654.77 3625.29 422.41 o 1 10 0 5585.00 6052.32 486.97 o 2 10 0 69.45 391.26 222.66 o 3 10 0 4940.84 4991.35 472.73 o 4 10 0 515.17 398.86 175.16 o 5 10 0 44.36 23.17 218.80 o -4 11 0 1545.94 1410.85 203.79 o -3 11 0 2026.68 1732.89 341.17 o -2 11 0 24.29 456.90 258.69 o -1 11 0 350.35 205.94 243.26 o 0 11 0 2164.19 2509.29 386.24 o 1 11 0 489.10 1042.57 292.18 o 2 11 0 291.90 679.58 285.73 o 3 11 0 2327.74 2231.22 383.67 o -3 -11 1 1136.07 1549.85 334.69 o -2 -11 1 85.39 239.39 235.53 o -1 -11 1 4413.81 3650.02 439.19 o 0 -11 1 5684.42 5543.16 523.01 o 1 -11 1 1034.20 934.54 284.48 o 2 -11 1 1409.32 1136.70 320.54 o 3 -11 1 2744.92 2339.53 378.55 o 4 -11 1 875.45 831.33 168.18 o -5 -10 1 608.49 929.32 283.17 o -4 -10 1 195.52 138.36 151.78 o -3 -10 1 20.55 -12.87 207.21 o -2 -10 1 1579.89 1604.07 321.84 o -1 -10 1 6569.46 6549.42 514.11 o 0 -10 1 12724.85 13187.83 728.79 o 1 -10 1 2134.85 2125.67 339.90 o 2 -10 1 1987.35 1302.91 293.54 o 3 -10 1 156.02 249.09 115.88 o 4 -10 1 1065.07 949.83 165.46 o 5 -10 1 159.35 205.93 120.13 o 6 -10 1 170.76 189.14 127.54 o -7 -9 1 1690.23 1913.02 352.74 o -6 -9 1 2291.54 2746.24 363.07 o -5 -9 1 1068.93 945.01 181.21 o -4 -9 1 6097.51 6149.10 610.06 o -3 -9 1 828.11 1309.50 334.03 o -2 -9 1 2378.22 2165.65 211.68 o -1 -9 1 5034.60 3929.18 391.63 o 0 -9 1 1370.07 1454.72 274.21 o 1 -9 1 385.69 462.08 223.96 o 2 -9 1 6095.04 5970.57 945.76 o 3 -9 1 7127.79 7483.41 532.88 o 4 -9 1 358.34 406.30 170.54 o 5 -9 1 6022.58 6347.21 515.98 o 6 -9 1 320.69 548.38 138.79 o 7 -9 1 35.98 31.07 125.49 o -8 -8 1 422.74 294.75 267.72 o -7 -8 1 1286.77 1313.04 302.51 o -6 -8 1 311.80 442.76 226.53 o -5 -8 1 1402.21 1658.84 196.62 o -4 -8 1 11745.52 12262.29 461.14 o -3 -8 1 6366.15 6636.82 303.30 o -2 -8 1 2309.06 2127.87 245.29 o -1 -8 1 1947.85 2150.25 193.46 o 0 -8 1 2040.39 1712.49 276.83 o 1 -8 1 95.50 152.60 89.73 o 2 -8 1 1731.67 1837.60 242.05 o 3 -8 1 1513.62 1660.93 181.53 o 4 -8 1 25.97 25.18 84.27 o 5 -8 1 4900.94 5580.97 281.90 o 6 -8 1 2604.34 2835.92 317.40 o 7 -8 1 4081.96 4262.88 272.18 o 8 -8 1 7131.53 7486.66 366.83 o -8 -7 1 520.37 719.51 278.02 o -7 -7 1 450.39 446.63 226.53 o -6 -7 1 186.22 193.32 134.49 o -5 -7 1 1134.69 979.88 304.45 o -4 -7 1 883.16 904.99 290.28 o -3 -7 1 38.97 -39.12 96.42 o -2 -7 1 10796.51 10756.64 348.29 o -1 -7 1 37747.03 38348.89 747.13 o 0 -7 1 7423.95 7241.35 204.12 o 1 -7 1 2296.47 2777.21 173.07 o 2 -7 1 1239.03 1333.92 135.56 o 3 -7 1 966.06 999.00 125.82 o 4 -7 1 1388.20 1405.57 144.91 o 5 -7 1 529.69 689.64 186.64 o 6 -7 1 95.83 153.86 120.98 o 7 -7 1 1842.95 1844.39 184.69 o 8 -7 1 10090.07 10027.24 400.46 o 9 -7 1 2862.11 3363.78 368.90 o -9 -6 1 1173.67 1656.71 337.26 o -8 -6 1 2892.50 3101.97 360.54 o -7 -6 1 4553.99 4550.84 396.73 o -6 -6 1 598.08 481.06 261.30 o -5 -6 1 5075.94 5530.90 264.13 o -4 -6 1 7469.55 7244.81 287.45 o -3 -6 1 10537.88 10659.75 611.63 o -2 -6 1 11222.45 11803.16 340.97 o -1 -6 1 13894.24 13861.13 389.70 o 0 -6 1 8649.58 8581.62 202.79 o 1 -6 1 7230.45 7056.17 179.51 o 2 -6 1 5965.18 5496.54 218.87 o 3 -6 1 7525.40 7019.74 408.75 o 4 -6 1 24620.11 22834.42 816.76 o 5 -6 1 9339.55 9234.72 324.55 o 6 -6 1 3101.83 2992.20 199.12 o 7 -6 1 56.97 -3.96 86.91 o 8 -6 1 1625.36 1835.81 260.05 o 9 -6 1 3244.67 3597.83 357.98 o -10 -5 1 91.01 177.61 270.28 o -9 -5 1 13.00 -181.47 205.92 o -8 -5 1 16.66 77.22 190.48 o -7 -5 1 529.47 610.11 164.76 o -6 -5 1 3826.44 3942.77 306.56 o -5 -5 1 43226.89 41339.22 1132.21 o -4 -5 1 31483.08 30478.65 914.63 o -3 -5 1 53.61 213.65 124.84 o -2 -5 1 160.96 159.27 41.32 o -1 -5 1 1973.66 1947.09 90.90 o 0 -5 1 2399.45 2172.10 96.42 o 1 -5 1 7507.56 7397.73 287.68 o 2 -5 1 25.11 103.14 52.77 o 3 -5 1 7693.94 7241.44 515.29 o 4 -5 1 57559.52 57086.38 1001.63 o 5 -5 1 23977.09 23679.10 541.94 o 6 -5 1 118.21 77.16 68.29 o 7 -5 1 391.84 242.09 94.60 o 8 -5 1 62.06 70.50 78.01 o 9 -5 1 1934.89 2209.38 199.27 o 10 -5 1 4537.04 4351.34 271.36 o -10 -4 1 132.81 -186.62 226.52 o -7 -4 1 5601.77 5786.65 350.47 o -6 -4 1 11300.78 11863.89 718.71 o -5 -4 1 21472.96 21429.59 736.30 o -4 -4 1 39214.06 38103.78 692.20 o -3 -4 1 464.23 582.03 80.03 o -2 -4 1 23571.21 23651.72 341.00 o -1 -4 1 3804.38 4123.40 132.92 o 0 -4 1 27572.64 26079.55 369.38 o 1 -4 1 16336.21 16094.30 254.65 o 2 -4 1 19952.99 19992.76 468.00 o 3 -4 1 2086.40 1808.16 117.59 o 4 -4 1 9984.52 10294.47 293.49 o 5 -4 1 16637.36 16182.97 402.96 o 6 -4 1 486.13 510.92 90.90 o 7 -4 1 6548.18 6372.95 525.82 o 8 -4 1 63.51 45.76 70.83 o 9 -4 1 4778.65 4846.20 258.63 o 10 -4 1 5642.60 5578.66 322.69 o -8 -3 1 24238.18 25377.08 713.13 o -7 -3 1 3316.26 3393.01 186.87 o -6 -3 1 132.79 207.37 72.79 o -5 -3 1 13.18 -0.79 32.00 o -4 -3 1 1323.60 1221.60 70.48 o -3 -3 1 8352.56 9287.12 238.43 o -2 -3 1 50.47 65.61 48.26 o -1 -3 1 2012.52 1685.39 73.54 o 0 -3 1 108644.41 107592.42 2295.57 o 1 -3 1 133010.39 135764.23 1939.08 o 2 -3 1 18583.40 17763.14 356.22 o 3 -3 1 2745.99 3172.94 144.94 o 4 -3 1 10447.04 10094.83 186.27 o 5 -3 1 50.41 95.19 62.48 o 6 -3 1 8090.74 7196.68 259.20 o 7 -3 1 807.36 1105.75 163.48 o 8 -3 1 426.50 395.79 95.99 o 9 -3 1 3509.86 3297.13 378.62 o 10 -3 1 5906.42 5810.12 426.42 o -11 -2 1 1225.58 1399.26 330.83 o -9 -2 1 6494.29 6985.18 416.20 o -8 -2 1 15895.80 17507.99 454.61 o -7 -2 1 380.84 508.66 92.83 o -6 -2 1 16343.07 16570.19 300.79 o -5 -2 1 5230.48 5987.17 148.87 o -4 -2 1 1460.75 1509.05 119.31 o -3 -2 1 26887.20 29823.70 532.80 o -2 -2 1 29164.32 29822.83 1020.60 o -1 -2 1 22.10 55.41 37.97 o 0 -2 1 1131.91 1047.79 39.73 o 1 -2 1 22482.15 23435.38 395.48 o 2 -2 1 23.86 62.27 76.58 o 3 -2 1 23614.68 23438.36 325.07 o 4 -2 1 24387.85 23425.90 467.84 o 5 -2 1 64.94 61.19 32.51 o 6 -2 1 17380.69 17242.77 311.74 o 7 -2 1 7893.44 7385.54 257.83 o 8 -2 1 344.20 202.08 110.69 o 9 -2 1 3034.86 2893.11 282.66 o 10 -2 1 37.38 12.87 119.69 o 11 -2 1 30.51 54.06 149.30 o -9 -1 1 918.18 966.76 137.73 o -8 -1 1 18.16 5.35 68.30 o -7 -1 1 549.04 723.57 75.89 o -6 -1 1 3778.58 3907.40 161.27 o -5 -1 1 8272.38 8920.74 225.58 o -4 -1 1 9010.88 9928.07 185.37 o -3 -1 1 39288.67 42311.54 527.15 o -2 -1 1 36277.65 36513.24 578.17 o -1 -1 1 7644.93 8139.26 336.60 o 1 -1 1 51814.18 54505.59 791.28 o 2 -1 1 111.33 74.65 34.75 o 3 -1 1 246.51 324.51 31.91 o 4 -1 1 17201.50 16420.48 261.17 o 5 -1 1 137.47 116.50 35.36 o 6 -1 1 8072.20 7663.04 188.43 o 7 -1 1 2577.06 2649.55 153.50 o 8 -1 1 2920.77 2819.86 169.42 o 9 -1 1 10979.85 11451.90 528.75 o 10 -1 1 6967.62 6391.15 413.62 o 11 -1 1 2.26 23.17 148.01 o -10 0 1 5592.34 5683.74 385.19 o -9 0 1 7257.34 7530.71 234.08 o -8 0 1 573.10 587.65 78.77 o -7 0 1 410.17 387.54 93.42 o -6 0 1 9661.97 9866.62 324.34 o -5 0 1 500.62 531.56 52.20 o -4 0 1 1312.16 1115.64 61.03 o -3 0 1 7769.20 8522.38 153.30 o -2 0 1 6252.72 5723.78 112.30 o -1 0 1 84166.48 86119.90 1189.05 o 1 0 1 26357.32 29559.17 610.55 o 2 0 1 1030.40 1313.75 59.20 o 3 0 1 35842.69 38845.82 825.59 o 4 0 1 206.74 167.58 32.26 o 5 0 1 18424.30 19300.68 367.18 o 6 0 1 1034.74 1109.28 119.08 o 7 0 1 668.30 849.98 94.85 o 8 0 1 12471.32 12609.42 350.42 o 9 0 1 9093.54 9098.95 328.42 o 10 0 1 5307.04 4598.80 346.52 o -10 1 1 2302.47 2411.54 261.37 o -9 1 1 13170.79 13861.74 329.47 o -8 1 1 1836.24 1671.04 152.61 o -7 1 1 6319.38 6441.97 294.68 o -6 1 1 3538.52 3257.13 140.09 o -5 1 1 845.16 885.38 64.36 o -4 1 1 37836.27 37521.61 502.37 o -3 1 1 44022.10 44545.08 557.70 o -2 1 1 13416.97 14725.02 254.45 o -1 1 1 33507.84 32250.68 391.57 o 1 1 1 5621.40 6720.89 134.99 o 2 1 1 896.31 1048.17 49.20 o 3 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