# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelxl _shelx_title ' p1 in P1 New: C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 691.84 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7569 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 13.7110 _cell_length_b 4.0975 _cell_length_c 9.5840 _cell_angle_alpha 90.000 _cell_angle_beta 110.637 _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 10764.59 11876.50 436.26 o 4 0 0 24499.30 25753.65 973.80 o 6 0 0 285811.03 317502.31 10140.96 o 8 0 0 14830.36 17069.23 887.84 o 10 0 0 44830.60 48299.65 2270.11 o 12 0 0 65987.63 70795.81 2641.34 o 14 0 0 13232.46 12560.73 950.22 o 16 0 0 11768.14 11788.21 1240.43 o 1 1 0 18150.94 18357.72 574.98 o 3 1 0 478648.44 531423.88 11295.58 o 5 1 0 1062.32 1247.05 140.60 o 7 1 0 39229.82 45068.23 1100.61 o 9 1 0 135572.50 154131.59 3400.71 o 11 1 0 15093.39 16273.25 949.84 o 13 1 0 24194.68 24634.97 955.71 o 15 1 0 17713.08 16965.94 875.96 o 0 2 0 408173.41 436896.50 12510.57 o 2 2 0 5368.02 5932.95 476.38 o 4 2 0 17908.04 19905.73 934.69 o 6 2 0 185755.23 206268.33 4271.13 o 8 2 0 9270.26 9315.88 428.43 o 10 2 0 30876.14 35793.26 1029.11 o 12 2 0 47063.93 47478.99 1674.82 o 14 2 0 9760.34 7227.61 714.82 o 1 3 0 7748.23 8862.48 413.99 o 3 3 0 187139.00 205975.20 4760.39 o 5 3 0 514.33 227.93 470.02 o 7 3 0 18910.34 20012.35 849.71 o 9 3 0 66997.85 72254.63 1938.13 o 11 3 0 7621.75 5903.67 773.17 o 13 3 0 13191.55 13101.13 997.08 o 0 4 0 119778.55 127907.94 10514.50 o 2 4 0 1335.71 1104.33 453.68 o 4 4 0 7024.43 8587.59 810.89 o 6 4 0 65764.91 71204.56 2221.95 o 8 4 0 3064.21 3018.45 503.70 o 10 4 0 11958.29 10591.19 898.23 o 1 5 0 2188.50 2516.90 951.81 o 3 5 0 49930.61 55600.79 3325.44 o 5 5 0 155.83 -550.71 705.92 o -16 0 1 897.95 -445.28 767.58 o -14 0 1 9089.72 10012.52 878.66 o -12 0 1 240.19 713.23 467.93 o -10 0 1 234.39 415.51 399.10 o -8 0 1 2101.25 2945.65 439.42 o -6 0 1 4199.31 3953.57 335.46 o -4 0 1 925.77 1289.09 397.70 o -2 0 1 21268.19 20510.54 727.26 o 0 0 1 7952.61 6841.29 283.21 o 2 0 1 6087.06 5913.36 677.92 o 4 0 1 72720.13 79150.59 2615.84 o 6 0 1 89.35 -82.22 278.11 o 8 0 1 18457.77 19948.41 987.20 o 10 0 1 61049.22 61824.56 2267.78 o 12 0 1 2363.65 1888.50 859.37 o 14 0 1 12196.32 11505.00 1449.04 o 16 0 1 17420.41 16245.34 1782.82 o -17 1 1 7577.26 6210.82 635.68 o -15 1 1 767.75 751.95 422.04 o -13 1 1 545.68 327.81 357.67 o -11 1 1 6185.63 7559.17 463.59 o -9 1 1 1261.78 1081.21 245.66 o -7 1 1 192.97 312.19 233.64 o -5 1 1 1086.60 890.01 139.65 o -3 1 1 6842.89 7160.49 274.11 o -1 1 1 2132.57 2101.22 147.81 o 1 1 1 45037.27 46905.86 1331.14 o 3 1 1 1513.97 1720.69 176.81 o 5 1 1 12502.09 14082.32 402.01 o 7 1 1 69477.55 75744.81 1778.50 o 9 1 1 753.44 317.19 416.07 o 11 1 1 14515.71 15904.61 712.33 o 13 1 1 33033.61 32594.44 1124.42 o 15 1 1 4189.38 3699.29 502.93 o -16 2 1 680.72 -104.45 611.81 o -14 2 1 6611.99 5777.57 672.39 o -12 2 1 173.98 -9.27 348.43 o -10 2 1 171.03 462.26 396.09 o -8 2 1 1360.91 1558.01 259.11 o -6 2 1 2582.80 2753.79 306.31 o -4 2 1 572.28 705.05 201.27 o -2 2 1 11781.01 11177.55 414.05 o 0 2 1 4285.86 4165.07 227.88 o 2 2 1 3887.57 3676.25 250.41 o 4 2 1 45158.30 49875.76 1290.52 o 6 2 1 53.30 -186.47 253.38 o 8 2 1 12351.86 13308.17 518.86 o 10 2 1 42543.24 41063.58 1896.77 o 12 2 1 1740.81 812.98 469.84 o 14 2 1 9120.64 7438.38 742.81 o -13 3 1 299.63 -7.22 551.18 o -11 3 1 3135.38 3668.32 757.88 o -9 3 1 575.29 351.62 449.30 o -7 3 1 107.93 -49.23 252.77 o -5 3 1 505.74 290.78 248.33 o -3 3 1 2598.13 2153.29 245.96 o -1 3 1 997.21 783.64 254.46 o 1 3 1 18064.93 17050.23 571.34 o 3 3 1 756.22 237.28 274.01 o 5 3 1 5496.15 5769.28 423.36 o 7 3 1 32419.72 33939.53 1294.42 o 9 3 1 391.59 185.40 416.95 o 11 3 1 7783.68 7253.69 649.61 o 13 3 1 18064.54 12188.47 1065.25 o -10 4 1 73.60 -75.56 496.10 o -8 4 1 468.89 258.79 536.25 o -6 4 1 839.50 392.82 638.86 o -4 4 1 214.53 344.54 373.55 o -2 4 1 3746.48 3808.94 377.35 o 0 4 1 1269.22 1423.38 449.15 o 2 4 1 1407.75 761.96 468.18 o 4 4 1 15340.91 15951.97 901.53 o 6 4 1 24.02 -140.63 412.59 o 8 4 1 4629.28 4892.39 586.51 o 10 4 1 16571.55 15699.27 1951.88 o -5 5 1 151.36 -434.48 1065.15 o -3 5 1 653.63 -1541.09 1087.41 o -1 5 1 313.73 -16.13 943.92 o 1 5 1 4907.65 5939.98 1202.16 o 3 5 1 214.92 224.07 823.69 o 5 5 1 1597.59 1695.66 797.36 o -16 0 2 20160.14 21136.91 1451.16 o -14 0 2 31116.28 33170.37 1676.00 o -12 0 2 22624.01 24979.17 1384.65 o -10 0 2 139816.53 156564.94 5221.87 o -8 0 2 52592.21 56294.83 2026.71 o -6 0 2 12409.93 12720.32 689.22 o -4 0 2 385786.59 406398.78 12927.51 o -2 0 2 22470.00 19465.79 709.02 o 0 0 2 472.63 1262.52 205.92 o 2 0 2 305587.72 265151.94 9618.52 o 4 0 2 1005.84 1702.77 257.86 o 6 0 2 9219.52 11742.69 592.24 o 8 0 2 77829.18 85395.59 2944.76 o 10 0 2 5302.22 5992.42 1212.59 o 12 0 2 3041.83 5732.16 1073.51 o 14 0 2 4721.55 6035.72 741.75 o -17 1 2 19722.16 19140.88 1174.56 o -15 1 2 22655.25 24792.96 1038.89 o -13 1 2 50247.98 54819.55 1586.05 o -11 1 2 35307.75 37950.55 1105.83 o -9 1 2 12985.21 13928.52 765.37 o -7 1 2 253408.86 290614.75 5958.27 o -5 1 2 52679.17 56037.96 1219.31 o -3 1 2 8687.77 9428.59 326.18 o -1 1 2 308718.84 294560.97 6306.90 o 1 1 2 832.68 1624.21 237.91 o 3 1 2 9101.03 12099.03 437.69 o 5 1 2 171853.13 184012.50 3761.98 o 7 1 2 1744.57 2201.08 297.44 o 9 1 2 4285.25 6294.42 468.14 o 11 1 2 19848.69 20860.20 826.79 o 13 1 2 6133.65 5922.87 497.22 o 15 1 2 1425.16 2647.22 651.40 o -16 2 2 15042.51 12340.13 1057.31 o -14 2 2 22921.29 23381.10 970.46 o -12 2 2 16092.62 15642.62 702.63 o -10 2 2 95834.73 104356.78 2503.27 o -8 2 2 35047.56 37689.98 937.76 o -6 2 2 7454.70 7779.42 339.34 o -4 2 2 226535.56 247924.63 5070.01 o -2 2 2 14193.31 14732.21 455.06 o 0 2 2 414.35 1374.43 284.81 o 2 2 2 181470.22 197724.36 5340.11 o 4 2 2 491.79 839.72 264.13 o 6 2 2 5953.28 7527.93 577.18 o 8 2 2 53114.18 52487.20 1459.62 o 10 2 2 3761.74 3322.87 809.27 o 12 2 2 2264.59 2869.23 547.26 o 14 2 2 3543.03 4083.34 717.15 o -13 3 2 27093.16 27469.80 1280.40 o -11 3 2 18816.98 19234.53 1173.05 o -9 3 2 6710.99 6397.06 377.24 o -7 3 2 111382.65 124511.66 2688.86 o -5 3 2 21129.61 21286.34 671.75 o -3 3 2 2249.60 2431.95 253.16 o -1 3 2 127647.44 134966.45 3242.52 o 1 3 2 869.24 432.06 425.50 o 3 3 2 3310.36 4616.26 503.83 o 5 3 2 75661.22 87558.03 2832.42 o 7 3 2 919.19 654.52 381.75 o 9 3 2 2351.03 3044.16 652.51 o 11 3 2 10723.03 10056.58 1888.45 o -12 4 2 6473.28 6201.45 738.78 o -10 4 2 36327.29 37276.01 1553.75 o -8 4 2 12954.69 11547.15 851.86 o -6 4 2 2472.79 2479.22 418.22 o -4 4 2 73700.04 77894.34 2799.52 o -2 4 2 4814.52 3998.39 681.86 o 0 4 2 213.94 122.25 458.23 o 2 4 2 59881.93 65436.63 2092.90 o 4 4 2 150.18 -785.96 499.84 o 6 4 2 2124.65 3732.01 493.96 o 8 4 2 20046.61 22685.01 1129.59 o 10 4 2 1484.15 1186.76 733.33 o -5 5 2 5802.54 3984.42 1288.21 o -3 5 2 501.55 -172.05 1041.44 o -1 5 2 34995.18 40105.95 2749.37 o 1 5 2 389.97 -60.38 1443.38 o 3 5 2 865.86 766.64 803.42 o -16 0 3 7100.26 6556.68 1309.94 o -14 0 3 2209.48 1591.49 659.12 o -12 0 3 2707.72 2570.41 564.22 o -10 0 3 41031.90 41194.66 1711.04 o -8 0 3 1505.48 1310.70 331.39 o -6 0 3 68834.27 64358.52 2204.40 o -4 0 3 66464.35 62851.86 2115.20 o -2 0 3 7182.86 5762.46 1030.74 o 0 0 3 240478.97 204597.78 6549.10 o 2 0 3 28654.90 25351.64 953.62 o 4 0 3 25356.81 24299.83 1578.09 o 6 0 3 166350.48 156758.20 4665.23 o 8 0 3 102.38 217.76 299.36 o 10 0 3 26671.70 24823.01 1230.87 o 12 0 3 54233.33 50301.53 2748.52 o 14 0 3 4768.89 3878.34 699.32 o -17 1 3 1363.40 1649.87 577.24 o -15 1 3 254.92 -391.01 407.36 o -13 1 3 17308.15 16003.16 782.97 o -11 1 3 1885.06 2214.43 381.50 o -9 1 3 20359.80 21316.54 733.92 o -7 1 3 58773.90 58565.34 1317.95 o -5 1 3 318.31 115.59 147.01 o -3 1 3 128319.47 119489.68 2480.68 o -1 1 3 41311.82 37359.36 858.57 o 1 1 3 19424.43 17226.85 487.82 o 3 1 3 213509.77 195371.44 3994.87 o 5 1 3 7330.20 6565.82 502.50 o 7 1 3 23898.58 22947.28 663.55 o 9 1 3 89956.68 86963.85 2041.36 o 11 1 3 2527.35 1651.99 346.13 o 13 1 3 19703.55 16767.24 1453.03 o -16 2 3 5286.83 4392.51 548.77 o -14 2 3 1616.23 1082.77 402.47 o -12 2 3 1933.46 2135.06 378.70 o -10 2 3 28066.45 27500.93 821.86 o -8 2 3 936.18 809.13 234.08 o -6 2 3 44505.77 43377.70 1031.17 o -4 2 3 41501.34 41394.91 970.96 o -2 2 3 4152.75 3586.05 218.18 o 0 2 3 142123.47 134944.48 3704.20 o 2 2 3 17541.32 17244.17 810.09 o 4 2 3 17083.76 17161.23 831.18 o 6 2 3 112863.39 109050.28 2735.86 o 8 2 3 80.31 -484.92 400.58 o 10 2 3 19357.76 17536.65 986.17 o 12 2 3 39975.05 36286.05 1724.81 o -15 3 3 135.46 -1041.00 583.40 o -13 3 3 9237.32 7827.27 997.95 o -11 3 3 967.79 229.85 426.26 o -9 3 3 9812.96 9833.32 466.61 o -7 3 3 26509.57 27046.88 851.18 o -5 3 3 139.51 -71.75 244.28 o -3 3 3 55075.75 53305.14 1620.10 o -1 3 3 18181.11 18460.80 951.30 o 1 3 3 7904.33 7873.68 919.29 o 3 3 3 93242.23 90577.41 2803.61 o 5 3 3 3182.88 3300.91 530.46 o 7 3 3 12493.22 11588.46 924.12 o 9 3 3 47377.10 43565.01 1915.63 o 11 3 3 1329.20 1528.30 655.55 o -12 4 3 797.51 822.53 604.67 o -10 4 3 10626.48 10249.76 1028.21 o -8 4 3 299.99 1078.89 575.63 o -6 4 3 15735.66 16490.32 976.73 o -4 4 3 14128.64 13961.00 766.97 o -2 4 3 1320.93 1289.92 500.52 o 0 4 3 46140.78 44816.19 1810.48 o 2 4 3 5777.26 5485.54 744.25 o 4 4 3 6369.45 6604.21 858.25 o 6 4 3 42198.77 42360.83 2245.20 o 8 4 3 40.47 22.84 579.33 o -5 5 3 42.89 -277.86 1106.99 o -3 5 3 15382.43 16094.05 1792.98 o -1 5 3 5113.04 5051.01 1226.67 o 1 5 3 2193.34 2263.96 685.73 o 3 5 3 26255.17 27236.43 1449.97 o -18 0 4 9258.59 9523.81 1058.43 o -16 0 4 12993.38 14302.83 2575.45 o -14 0 4 35946.67 36983.40 1757.04 o -12 0 4 16912.94 18267.53 2394.77 o -10 0 4 22511.48 21644.96 1144.45 o -8 0 4 76772.50 74535.09 5304.23 o -6 0 4 1674.14 2344.34 316.25 o -4 0 4 6872.42 6172.77 798.89 o -2 0 4 111092.70 109950.42 3593.10 o 0 0 4 261.25 583.06 274.21 o 2 0 4 8838.72 7958.65 502.69 o 4 0 4 17169.57 20714.41 996.25 o 6 0 4 6619.31 7853.25 492.91 o 8 0 4 2644.78 4073.03 464.30 o 10 0 4 414.47 4509.76 631.31 o 12 0 4 1818.09 2037.47 606.52 o 14 0 4 2948.24 3628.89 765.75 o -17 1 4 13411.19 13886.25 1552.77 o -15 1 4 12861.93 14170.18 748.80 o -13 1 4 16083.09 18487.51 882.31 o -11 1 4 53941.61 56816.17 1447.70 o -9 1 4 9263.66 9423.96 412.33 o -7 1 4 14756.81 14162.36 512.84 o -5 1 4 90743.58 90475.29 1937.62 o -3 1 4 286.63 455.16 163.13 o -1 1 4 6010.65 5553.38 274.22 o 1 1 4 52193.29 45508.23 1107.70 o 3 1 4 2866.29 3524.85 336.40 o 5 1 4 4431.99 5297.33 338.73 o 7 1 4 3592.41 7570.18 495.42 o 9 1 4 4041.95 4293.19 369.11 o 11 1 4 2525.90 3659.33 908.69 o 13 1 4 432.28 1515.18 576.22 o -16 2 4 9726.61 9863.55 730.61 o -14 2 4 25911.88 25862.68 1026.80 o -12 2 4 11927.55 11750.24 601.89 o -10 2 4 15114.23 15728.63 637.05 o -8 2 4 52389.89 53863.02 1291.72 o -6 2 4 1443.02 1737.28 243.99 o -4 2 4 4833.92 4409.92 275.45 o -2 2 4 65730.35 62638.40 1583.16 o 0 2 4 247.33 477.30 353.85 o 2 2 4 5225.87 5351.90 501.73 o 4 2 4 11816.17 13322.23 741.49 o 6 2 4 4395.79 5008.48 478.18 o 8 2 4 1911.23 2295.53 421.61 o 10 2 4 298.99 2516.87 610.82 o 12 2 4 1337.11 1164.91 635.11 o -15 3 4 7177.28 6493.03 768.03 o -13 3 4 8571.02 7708.04 677.21 o -11 3 4 27329.75 27560.89 950.50 o -9 3 4 4664.14 5323.04 395.45 o -7 3 4 6785.04 6581.35 444.03 o -5 3 4 40551.14 41825.61 1076.52 o -3 3 4 199.57 367.98 287.54 o -1 3 4 2781.21 2483.14 478.51 o 1 3 4 22495.79 23825.47 1124.46 o 3 3 4 1401.53 1596.77 483.39 o 5 3 4 2057.82 2746.92 555.84 o 7 3 4 1880.06 3389.78 604.96 o 9 3 4 2061.86 514.36 1181.92 o 11 3 4 1420.55 1548.80 702.37 o -12 4 4 4789.80 3570.41 1288.89 o -10 4 4 5590.71 5309.05 743.37 o -8 4 4 19528.47 19492.02 1145.45 o -6 4 4 729.54 897.63 385.48 o -4 4 4 1923.00 1797.64 495.27 o -2 4 4 21027.11 21190.38 1084.95 o 0 4 4 130.65 -44.93 540.29 o 2 4 4 1680.66 1773.20 699.74 o 4 4 4 4439.53 3865.50 702.89 o 6 4 4 1559.07 664.95 655.95 o 8 4 4 794.24 871.60 1009.88 o -5 5 4 11460.88 13134.42 1682.76 o -3 5 4 93.68 603.05 1108.93 o -1 5 4 828.59 1251.36 686.38 o 1 5 4 6220.60 6434.00 929.70 o -18 0 5 7847.53 8527.49 1011.47 o -16 0 5 1128.50 1661.65 661.17 o -14 0 5 44970.34 43620.64 1913.94 o -12 0 5 13614.00 12644.15 815.81 o -10 0 5 37259.54 32719.76 2810.21 o -8 0 5 90256.64 84618.23 2666.41 o -6 0 5 1970.45 1710.44 380.87 o -4 0 5 189433.92 168593.78 5533.78 o -2 0 5 88169.73 82832.94 2666.30 o 0 0 5 2103.07 679.12 422.03 o 2 0 5 181164.66 173635.16 10102.67 o 4 0 5 7972.96 7565.37 609.60 o 6 0 5 16642.41 14353.23 925.46 o 8 0 5 89246.21 88958.99 2853.46 o 10 0 5 236.56 1188.50 540.27 o 12 0 5 7899.89 6194.99 784.83 o -17 1 5 20023.33 18967.72 970.83 o -15 1 5 11214.95 11683.43 683.25 o -13 1 5 8891.23 8416.20 538.37 o -11 1 5 63454.15 63495.00 1570.23 o -9 1 5 7039.47 7089.15 478.84 o -7 1 5 94821.22 87292.53 2078.29 o -5 1 5 96319.18 86938.44 1880.30 o -3 1 5 716.60 -389.85 194.92 o -1 1 5 185835.50 150571.95 3481.52 o 1 1 5 32259.21 28614.49 1101.08 o 3 1 5 9735.75 7022.53 656.33 o 5 1 5 130296.28 128359.97 2991.44 o 7 1 5 966.89 1939.44 329.23 o 9 1 5 11790.80 10375.15 763.31 o 11 1 5 38101.92 34642.07 1421.99 o -16 2 5 846.74 642.29 533.08 o -14 2 5 32834.61 31379.40 1114.54 o -12 2 5 9634.41 8847.64 530.67 o -10 2 5 26306.05 26661.61 835.45 o -8 2 5 62153.77 60203.82 1423.27 o -6 2 5 1444.99 1437.26 254.46 o -4 2 5 121611.49 111606.86 2401.94 o -2 2 5 56218.45 50376.71 1358.51 o 0 2 5 1596.64 734.35 410.43 o 2 2 5 123210.53 114251.84 3291.05 o 4 2 5 5838.00 5979.77 581.15 o 6 2 5 11572.29 9636.35 782.11 o 8 2 5 64177.92 61502.53 2224.24 o 10 2 5 178.33 -78.58 1560.19 o -13 3 5 4885.43 4424.51 487.62 o -11 3 5 33160.81 34148.04 1157.50 o -9 3 5 3601.00 4171.49 534.40 o -7 3 5 44848.80 42520.41 1180.63 o 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11763.12 942.72 o -17 1 6 3470.36 3793.23 546.80 o -15 1 6 8342.86 9055.38 608.11 o -13 1 6 1020.82 1631.48 378.45 o -11 1 6 2574.67 2843.57 432.19 o -9 1 6 11371.09 11167.10 871.93 o -7 1 6 10331.57 9742.18 522.83 o -5 1 6 8921.13 9756.60 541.06 o -3 1 6 114.96 -9.97 240.63 o -1 1 6 28307.89 25822.09 835.88 o 1 1 6 11420.26 9975.09 501.22 o 3 1 6 5734.29 6828.37 847.10 o 5 1 6 12427.21 11842.74 537.21 o 7 1 6 13991.33 14445.79 629.85 o 9 1 6 10708.92 11938.43 793.97 o 11 1 6 1726.85 2154.92 678.60 o -16 2 6 205.40 610.07 487.46 o -14 2 6 2453.92 3248.25 481.37 o -12 2 6 8551.88 9597.06 515.25 o -10 2 6 3592.14 4158.58 364.87 o -8 2 6 3327.93 3990.60 345.00 o -6 2 6 3563.24 3056.90 311.84 o -4 2 6 15134.69 15273.42 598.72 o -2 2 6 8259.89 6956.00 354.21 o 0 2 6 1500.58 1893.99 335.54 o 2 2 6 17036.09 15611.08 898.59 o 4 2 6 10345.77 8617.59 752.73 o 6 2 6 7625.40 8407.72 804.27 o 8 2 6 4413.02 4703.89 716.72 o 10 2 6 9393.99 8678.09 942.41 o -13 3 6 518.55 742.37 439.97 o -11 3 6 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