# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag # data_I _shelx_title ' a00611c in P4(3)2(1)2 P43212' _shelx_refln_list_code 4 _shelx_F_calc_maximum 473.37 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8351 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+3/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+1/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-x+1/2, y+1/2, -z+3/4' '-y, -x, -z+1/2' _cell_length_a 8.6280 _cell_length_b 8.6280 _cell_length_c 24.6210 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 0 82679.43 74890.42 4790.72 o 0 2 0 1178.53 1128.57 61.00 o 1 2 0 1011.99 1059.23 42.44 o 2 2 0 39270.59 39647.14 2236.41 o 1 3 0 329.66 303.66 34.21 o 2 3 0 1239.42 1188.09 59.48 o 3 3 0 6132.15 5518.92 401.61 o 0 4 0 20.01 41.32 12.49 o 1 4 0 8203.72 7836.20 388.74 o 2 4 0 32010.12 32402.38 1426.72 o 3 4 0 3529.38 3524.47 155.63 o 4 4 0 1428.70 1350.81 115.27 o 1 5 0 2848.81 2760.51 100.79 o 2 5 0 9101.70 8488.24 379.90 o 3 5 0 4059.00 3981.38 156.96 o 4 5 0 2135.04 1981.18 86.22 o 5 5 0 659.05 686.86 57.68 o 0 6 0 14459.67 13299.04 554.83 o 1 6 0 1822.02 1504.88 70.35 o 2 6 0 245.39 205.15 26.22 o 3 6 0 11144.34 10155.68 503.13 o 4 6 0 2040.90 1935.96 102.31 o 5 6 0 37.50 96.46 24.87 o 6 6 0 2281.42 2292.90 366.37 o 1 7 0 358.24 316.34 32.31 o 2 7 0 3030.77 2760.56 107.05 o 3 7 0 2.59 14.21 22.10 o 4 7 0 2962.79 2853.13 104.68 o 5 7 0 792.02 807.25 51.71 o 6 7 0 33.57 44.78 20.43 o 7 7 0 70.19 124.55 46.25 o 0 8 0 923.24 945.59 96.64 o 1 8 0 1062.59 994.91 53.34 o 2 8 0 185.88 191.81 33.84 o 3 8 0 137.88 156.95 32.48 o 4 8 0 3318.96 3291.99 182.65 o 5 8 0 8.86 26.97 17.69 o 6 8 0 68.39 87.30 25.67 o 1 9 0 0.50 27.71 20.67 o 2 9 0 319.29 318.02 42.89 o 3 9 0 1191.91 1218.31 77.70 o 4 9 0 55.40 47.81 28.81 o 5 9 0 234.43 350.90 60.70 o 0 10 0 524.33 636.97 67.01 o 1 10 0 41.61 71.68 32.20 o 2 10 0 528.87 617.15 61.17 o 0 1 1 9928.71 9962.83 445.91 o 1 1 1 36422.64 34342.29 1476.75 o -1 2 1 50981.83 49399.32 2303.61 o 0 2 1 56453.97 57094.85 2451.64 o 1 2 1 51556.07 47942.59 2233.22 o 2 2 1 48739.96 47993.54 1884.18 o -2 3 1 15272.00 15334.19 551.30 o -1 3 1 36555.74 36764.34 1435.75 o 0 3 1 2666.06 2366.56 101.43 o 1 3 1 36423.71 36965.37 1818.48 o 2 3 1 15105.20 15016.44 579.05 o 3 3 1 819.12 797.70 25.31 o -3 4 1 15375.98 15503.53 566.99 o -2 4 1 2731.58 2766.61 102.71 o -1 4 1 4008.61 3324.94 318.55 o 0 4 1 5054.94 4861.01 171.76 o 1 4 1 3994.05 3815.24 172.45 o 2 4 1 2778.29 2700.61 109.76 o 3 4 1 15597.98 15162.58 676.62 o 4 4 1 1948.46 1755.47 97.07 o -4 5 1 966.79 984.43 54.14 o -3 5 1 1002.65 965.10 51.01 o -2 5 1 2277.30 2164.35 98.19 o -1 5 1 1740.23 1666.79 65.61 o 0 5 1 14904.91 13712.20 538.57 o 1 5 1 1726.84 1699.80 49.37 o 2 5 1 2199.51 2069.69 79.96 o 3 5 1 1024.91 900.57 35.89 o 4 5 1 942.01 967.86 59.01 o 5 5 1 4110.57 3963.97 138.51 o -5 6 1 3032.51 3159.73 135.36 o -4 6 1 2832.28 2770.44 144.06 o -3 6 1 1928.99 1940.29 98.34 o -2 6 1 3319.82 3153.37 158.40 o -1 6 1 5582.50 5094.85 226.15 o 0 6 1 2.72 13.34 17.66 o 1 6 1 5642.11 5090.30 257.40 o 2 6 1 3263.16 2911.33 132.79 o 3 6 1 1931.66 1778.77 102.32 o 4 6 1 2804.17 2726.04 91.73 o 5 6 1 3012.53 2887.44 144.07 o 6 6 1 10.98 40.11 21.64 o -6 7 1 25.57 22.84 19.97 o -5 7 1 320.74 319.04 32.66 o -4 7 1 1942.72 1785.14 95.50 o -3 7 1 2142.78 1921.86 75.12 o -2 7 1 3573.11 3301.40 138.44 o -1 7 1 189.57 160.10 25.59 o 0 7 1 655.82 639.18 41.58 o 1 7 1 164.22 152.66 26.76 o 2 7 1 3695.53 2829.13 371.31 o 3 7 1 2090.77 1913.05 76.65 o 4 7 1 1889.35 1828.69 75.44 o 5 7 1 332.10 354.09 35.22 o 6 7 1 26.80 34.50 20.59 o 7 7 1 160.83 179.79 33.43 o -6 8 1 494.52 509.08 47.45 o -5 8 1 1071.78 1092.18 70.20 o -4 8 1 540.79 571.17 53.71 o -3 8 1 187.77 183.51 29.87 o -2 8 1 375.16 354.71 42.55 o -1 8 1 3161.94 3042.25 151.77 o 0 8 1 104.89 125.63 26.31 o 1 8 1 3066.09 2911.19 120.80 o 2 8 1 362.53 361.56 42.19 o 3 8 1 196.30 205.54 35.02 o 4 8 1 563.40 592.12 47.66 o 5 8 1 1058.92 1134.36 65.79 o 6 8 1 506.00 551.26 48.69 o -5 9 1 148.00 158.44 45.83 o -4 9 1 696.83 771.21 67.81 o -3 9 1 4.99 -2.56 22.91 o -2 9 1 1123.43 1257.89 78.56 o -1 9 1 270.91 319.99 37.93 o 0 9 1 402.74 401.03 37.10 o 1 9 1 263.75 283.45 33.14 o 2 9 1 1118.36 1188.17 75.89 o 3 9 1 4.27 45.51 25.74 o 4 9 1 703.87 743.95 63.17 o 5 9 1 151.03 190.61 49.03 o -2 10 1 176.22 179.07 40.04 o -1 10 1 81.93 97.50 31.79 o 0 10 1 70.23 82.66 24.15 o 1 10 1 82.66 127.79 29.66 o 2 10 1 178.61 195.06 39.19 o 0 1 2 7749.42 7952.02 578.71 o 1 1 2 6928.52 4582.27 1623.65 o -1 2 2 3880.10 3991.85 160.26 o 0 2 2 143.67 179.82 11.96 o 1 2 2 3455.49 3023.73 278.89 o 2 2 2 17964.91 17474.44 551.31 o -2 3 2 7104.88 7038.81 276.20 o -1 3 2 62872.66 62381.68 2729.92 o 0 3 2 14517.00 14102.81 685.71 o 1 3 2 62382.30 60313.41 2844.91 o 2 3 2 7038.17 6726.14 317.46 o 3 3 2 4525.39 4821.73 170.70 o -3 4 2 1241.66 1177.95 39.99 o -2 4 2 14678.55 14904.35 689.07 o -1 4 2 15571.39 13481.18 1129.78 o 0 4 2 2410.07 2258.06 114.72 o 1 4 2 15768.21 15116.37 647.48 o 2 4 2 13991.92 13527.89 564.78 o 3 4 2 1417.37 1371.27 48.23 o 4 4 2 3248.71 3102.77 109.38 o -4 5 2 799.26 739.82 42.17 o -3 5 2 14680.88 14534.62 688.79 o -2 5 2 986.86 996.84 54.62 o -1 5 2 1189.53 1163.50 72.45 o 0 5 2 6580.87 6248.58 244.89 o 1 5 2 1330.94 1401.10 44.81 o 2 5 2 1080.00 1098.61 39.75 o 3 5 2 14354.79 13691.24 529.87 o 4 5 2 793.17 772.47 39.90 o 5 5 2 9473.45 9081.09 339.80 o -5 6 2 420.31 344.29 62.60 o -4 6 2 1048.12 1005.73 70.98 o -3 6 2 122.33 104.74 28.26 o -2 6 2 1717.66 1592.09 55.28 o -1 6 2 102.58 124.37 21.68 o 0 6 2 17.87 44.03 16.80 o 1 6 2 111.89 126.01 19.48 o 2 6 2 1724.51 1340.72 153.73 o 3 6 2 114.63 107.43 23.99 o 4 6 2 1108.05 1027.01 54.54 o 5 6 2 460.78 491.32 42.22 o 6 6 2 1430.14 1415.27 76.77 o -6 7 2 315.09 305.15 40.16 o -5 7 2 349.58 348.89 36.90 o -4 7 2 255.49 295.30 35.03 o -3 7 2 2379.20 2179.98 80.11 o -2 7 2 105.28 104.54 28.94 o -1 7 2 3430.53 3178.83 121.73 o 0 7 2 3688.02 3533.47 156.22 o 1 7 2 3435.80 3184.37 162.43 o 2 7 2 106.24 88.23 24.83 o 3 7 2 2307.92 2154.16 99.54 o 4 7 2 264.85 304.15 34.96 o 5 7 2 346.19 373.34 37.48 o 6 7 2 319.78 325.23 36.62 o 7 7 2 2883.45 3144.14 212.58 o -6 8 2 820.32 906.46 61.34 o -5 8 2 316.99 345.08 37.56 o -4 8 2 25.14 25.21 21.34 o -3 8 2 14.14 23.87 20.79 o -2 8 2 153.03 147.70 31.47 o -1 8 2 3524.39 3540.08 137.97 o 0 8 2 84.98 88.97 24.05 o 1 8 2 3616.08 3583.87 160.11 o 2 8 2 153.59 172.17 33.73 o 3 8 2 13.55 21.42 22.72 o 4 8 2 20.92 24.35 22.80 o 5 8 2 321.85 367.66 37.92 o 6 8 2 835.10 914.55 68.08 o -5 9 2 301.39 356.99 40.30 o -4 9 2 562.24 600.39 69.71 o -3 9 2 627.33 660.43 59.37 o -2 9 2 760.36 804.65 64.27 o -1 9 2 444.09 461.99 43.55 o 0 9 2 2085.83 2155.94 80.02 o 1 9 2 447.79 517.96 42.09 o 2 9 2 760.88 797.72 62.53 o 3 9 2 623.84 634.54 69.22 o 4 9 2 549.75 638.02 58.73 o 5 9 2 294.88 354.53 60.33 o -2 10 2 189.14 190.90 40.72 o -1 10 2 766.28 875.86 68.35 o 0 10 2 52.57 63.69 22.92 o 1 10 2 765.69 856.25 62.36 o 2 10 2 187.10 212.03 41.38 o 0 1 3 1436.82 1606.87 31.07 o 1 1 3 5042.21 4794.84 498.63 o -1 2 3 12342.98 11722.40 368.05 o 0 2 3 2959.84 2837.70 96.52 o 1 2 3 11995.44 11963.90 495.56 o 2 2 3 3303.73 2897.88 262.02 o -2 3 3 4854.66 4926.67 180.11 o -1 3 3 19143.91 19406.73 558.40 o 0 3 3 21865.09 21072.04 910.22 o 1 3 3 19456.49 18469.57 800.72 o 2 3 3 4871.38 4855.51 201.26 o 3 3 3 2595.93 2675.83 100.18 o -3 4 3 8782.96 8487.56 311.70 o -2 4 3 537.18 553.81 23.77 o -1 4 3 2854.15 2720.36 99.89 o 0 4 3 10564.54 10498.88 466.72 o 1 4 3 2864.09 2771.87 104.39 o 2 4 3 477.53 464.49 32.86 o 3 4 3 8868.69 8413.45 344.73 o 4 4 3 10394.80 10514.79 381.73 o -4 5 3 638.79 607.62 39.93 o -3 5 3 5166.52 5128.30 308.59 o -2 5 3 2735.40 2423.66 100.49 o -1 5 3 4404.95 3427.45 571.60 o 0 5 3 21084.89 20790.31 821.02 o 1 5 3 4372.45 4209.90 168.47 o 2 5 3 2685.65 2183.96 214.32 o 3 5 3 5139.20 5047.25 219.54 o 4 5 3 592.13 587.56 37.57 o 5 5 3 3263.72 3187.79 219.91 o -5 6 3 2213.85 2138.10 102.90 o -4 6 3 1916.57 1859.07 153.20 o -3 6 3 1608.69 1517.87 117.72 o -2 6 3 2396.81 2219.64 99.03 o -1 6 3 8676.32 8266.21 235.06 o 0 6 3 2068.31 1952.11 57.23 o 1 6 3 8594.47 7988.76 385.56 o 2 6 3 2376.66 2175.02 90.21 o 3 6 3 1698.21 1726.47 128.32 o 4 6 3 1936.74 1967.94 121.17 o 5 6 3 2187.33 2192.93 104.88 o 6 6 3 163.64 184.89 31.59 o -6 7 3 52.86 57.96 24.95 o -5 7 3 530.28 537.86 44.39 o -4 7 3 1522.55 1514.15 114.55 o -3 7 3 392.67 395.27 42.84 o -2 7 3 5021.08 4717.60 136.79 o -1 7 3 262.88 252.08 27.98 o 0 7 3 642.45 611.23 39.61 o 1 7 3 263.10 278.50 31.43 o 2 7 3 4882.66 4593.78 165.79 o 3 7 3 400.40 381.17 38.07 o 4 7 3 1463.48 1298.71 63.94 o 5 7 3 536.28 607.63 49.32 o 6 7 3 58.80 84.52 22.60 o 7 7 3 69.96 131.56 29.13 o -6 8 3 449.11 470.07 45.75 o -5 8 3 257.68 291.19 35.07 o -4 8 3 698.13 731.33 52.82 o -3 8 3 63.78 84.40 25.43 o -2 8 3 20.34 40.72 24.40 o -1 8 3 2908.82 2751.36 84.73 o 0 8 3 14.32 37.30 21.20 o 1 8 3 2863.17 2780.38 134.86 o 2 8 3 19.88 17.50 20.54 o 3 8 3 61.01 64.94 25.98 o 4 8 3 704.99 808.97 54.35 o 5 8 3 232.08 336.38 36.48 o 6 8 3 447.12 513.14 51.40 o -4 9 3 410.51 427.33 51.46 o -3 9 3 208.46 209.16 40.03 o -2 9 3 1628.08 1588.96 87.91 o -1 9 3 147.09 173.61 30.33 o 0 9 3 119.09 155.73 27.23 o 1 9 3 128.57 160.98 27.76 o 2 9 3 1628.86 1571.21 124.69 o 3 9 3 208.47 191.85 35.36 o 4 9 3 412.77 445.91 50.49 o -2 10 3 3.33 27.32 28.50 o -1 10 3 153.72 212.09 33.25 o 0 10 3 175.78 211.37 34.03 o 1 10 3 151.15 213.74 36.54 o 2 10 3 3.92 20.91 29.51 o 0 0 4 127697.90 130844.08 5406.75 o 0 1 4 1785.58 1745.99 21.16 o 1 1 4 7785.93 7319.70 425.06 o -1 2 4 307.29 295.46 10.63 o 0 2 4 1756.83 1651.97 138.29 o 1 2 4 338.30 356.37 17.93 o 2 2 4 29045.86 21728.92 3734.31 o -2 3 4 1277.10 1342.27 50.03 o -1 3 4 245.56 257.77 10.73 o 0 3 4 337.90 329.27 17.25 o 1 3 4 259.87 254.55 20.93 o 2 3 4 1381.62 1169.45 159.16 o 3 3 4 7513.68 7651.47 285.10 o -3 4 4 2148.73 2116.35 68.52 o -2 4 4 23558.51 23282.85 867.71 o -1 4 4 5290.14 5125.39 140.87 o 0 4 4 343.68 343.36 18.83 o 1 4 4 5226.34 5071.48 206.69 o 2 4 4 23325.85 19406.62 1920.97 o 3 4 4 2126.78 2074.79 82.53 o 4 4 4 1571.88 1523.66 61.99 o -4 5 4 994.55 935.82 51.26 o -3 5 4 1684.67 1562.44 69.58 o -2 5 4 6302.68 5998.94 190.28 o -1 5 4 5265.85 4593.22 504.57 o 0 5 4 302.98 339.05 21.69 o 1 5 4 5376.50 5243.59 199.39 o 2 5 4 6255.89 5761.12 278.78 o 3 5 4 1779.46 1626.66 99.98 o 4 5 4 964.37 924.65 42.00 o 5 5 4 590.98 598.66 40.34 o -5 6 4 200.38 211.17 30.88 o -4 6 4 1152.19 1081.46 67.46 o -3 6 4 7096.53 6879.03 403.02 o -2 6 4 3335.69 3257.52 155.10 o -1 6 4 3039.96 2721.94 142.57 o 0 6 4 13446.69 13192.81 466.84 o 1 6 4 3083.23 2908.00 129.54 o 2 6 4 3283.62 3142.12 139.24 o 3 6 4 6916.77 6593.86 329.19 o 4 6 4 1153.32 1189.55 78.39 o 5 6 4 172.38 161.48 26.00 o 6 6 4 1783.20 1825.84 116.84 o -6 7 4 45.30 60.31 22.87 o -5 7 4 526.86 545.16 44.44 o -4 7 4 2355.94 2341.89 106.47 o -3 7 4 810.11 826.55 58.04 o -2 7 4 4267.00 4111.79 179.67 o -1 7 4 421.45 367.31 31.41 o 0 7 4 194.61 204.51 28.25 o 1 7 4 450.47 436.36 36.36 o 2 7 4 4226.45 3988.64 156.16 o 3 7 4 811.74 764.06 61.87 o 4 7 4 2306.97 2257.23 101.57 o 5 7 4 531.89 592.54 57.35 o 6 7 4 49.68 97.11 24.54 o 7 7 4 136.48 147.94 31.27 o -6 8 4 180.61 192.74 31.10 o -5 8 4 209.00 230.71 30.82 o -4 8 4 2422.82 2320.46 134.33 o -3 8 4 537.81 481.90 42.76 o -2 8 4 447.41 417.99 44.84 o -1 8 4 587.19 608.83 42.94 o 0 8 4 1716.06 1660.71 67.08 o 1 8 4 584.18 587.28 43.05 o 2 8 4 473.37 477.95 42.13 o 3 8 4 513.38 558.04 50.05 o 4 8 4 2421.68 2451.22 144.41 o 5 8 4 213.80 262.11 34.78 o 6 8 4 173.76 208.42 34.00 o -4 9 4 100.13 88.95 32.03 o -3 9 4 567.65 583.14 56.33 o -2 9 4 124.90 155.25 35.46 o -1 9 4 0.82 12.47 22.43 o 0 9 4 24.46 64.44 21.91 o 1 9 4 0.54 -5.02 18.71 o 2 9 4 123.12 114.69 36.62 o 3 9 4 558.74 560.94 53.61 o 4 9 4 112.66 130.68 32.14 o -2 10 4 452.90 515.80 59.22 o -1 10 4 156.95 191.90 34.83 o 0 10 4 578.23 677.34 54.26 o 1 10 4 153.23 165.25 34.63 o 2 10 4 455.73 498.40 55.20 o 0 1 5 6795.21 7807.08 95.02 o 1 1 5 22196.97 21342.64 1460.19 o -1 2 5 7810.82 7919.68 122.43 o 0 2 5 29170.40 31113.92 547.59 o 1 2 5 7660.13 7347.52 168.40 o 2 2 5 10339.31 9975.29 328.20 o -2 3 5 5324.72 4951.84 173.33 o -1 3 5 10418.81 9907.04 274.30 o 0 3 5 6244.32 6622.93 192.99 o 1 3 5 10289.12 9604.46 426.54 o 2 3 5 5382.55 4965.84 224.45 o 3 3 5 279.49 324.93 22.88 o -3 4 5 20535.49 20182.55 728.53 o -2 4 5 1136.04 1197.43 55.00 o -1 4 5 7448.29 7492.41 235.28 o 0 4 5 1539.80 1358.96 36.11 o 1 4 5 7494.14 7535.37 331.43 o 2 4 5 1193.75 1218.65 64.26 o 3 4 5 20241.36 19772.96 932.41 o 4 4 5 1610.22 1411.85 145.39 o -4 5 5 2753.59 2766.89 112.13 o -3 5 5 126.02 114.14 20.80 o -2 5 5 4415.98 4224.78 220.81 o -1 5 5 169.09 209.44 20.64 o 0 5 5 21165.29 21007.97 889.52 o 1 5 5 166.13 223.48 18.58 o 2 5 5 4370.08 4120.47 196.01 o 3 5 5 128.12 120.98 20.67 o 4 5 5 2742.38 2700.65 114.49 o 5 5 5 642.51 613.42 86.73 o -5 6 5 2602.95 2714.90 150.39 o -4 6 5 364.33 387.45 41.66 o -3 6 5 169.23 172.15 31.87 o -2 6 5 2298.87 2155.90 89.44 o -1 6 5 8269.00 8068.91 286.69 o 0 6 5 1116.02 1219.15 54.13 o 1 6 5 8257.47 7745.42 259.96 o 2 6 5 2246.37 2048.52 109.96 o 3 6 5 138.18 133.21 22.33 o 4 6 5 331.82 316.27 30.97 o 5 6 5 2603.00 2639.74 152.78 o 6 6 5 52.07 79.34 23.08 o -6 7 5 41.46 60.24 29.27 o -5 7 5 122.36 139.60 25.76 o -4 7 5 1600.71 1618.93 81.87 o -3 7 5 682.91 738.31 55.96 o -2 7 5 3209.02 2968.99 101.95 o -1 7 5 710.46 714.15 44.21 o 0 7 5 158.19 143.57 26.17 o 1 7 5 708.47 672.65 42.97 o 2 7 5 3190.01 2979.69 104.92 o 3 7 5 664.26 663.20 46.92 o 4 7 5 1633.73 1572.76 82.30 o 5 7 5 127.15 145.69 26.65 o 6 7 5 38.16 68.61 26.00 o 7 7 5 122.71 144.37 28.52 o -6 8 5 442.75 482.25 50.75 o -5 8 5 627.37 630.29 53.94 o -4 8 5 169.05 165.00 30.30 o -3 8 5 26.13 -5.04 18.75 o -2 8 5 587.71 605.52 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