# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ggc1 in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1009.79 _exptl_crystal_F_000 5344.00 _reflns_d_resolution_high 0.8396 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 27.0286 _cell_length_b 27.0286 _cell_length_c 13.6117 _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 0 2 0 30727.18 14755.75 9403.62 o 2 2 0 117342.30 117478.52 3121.59 o -2 4 0 1826.10 4248.50 474.08 o 0 4 0 39556.86 40332.14 2231.63 o 2 4 0 6214.88 6333.62 312.28 o 4 4 0 21554.66 22122.26 765.34 o -4 6 0 407698.22 395739.19 12887.05 o -2 6 0 876211.81 899163.56 39454.08 o 0 6 0 773764.56 752717.38 23331.70 o 2 6 0 8317.88 8922.00 460.46 o 4 6 0 671.40 669.72 221.21 o 6 6 0 74728.81 74216.56 2732.62 o -6 8 0 9726.27 8168.03 606.92 o -4 8 0 1019676.31 1009537.25 44440.04 o -2 8 0 481150.44 475389.84 21234.37 o 0 8 0 667497.00 666725.38 20783.11 o 2 8 0 3302.18 3693.15 362.92 o 4 8 0 94490.48 92768.81 2689.90 o 6 8 0 26166.39 27086.67 1020.98 o 8 8 0 19775.19 20444.73 1100.85 o -8 10 0 41745.47 40183.31 2219.47 o -6 10 0 18106.02 18547.92 1547.85 o -4 10 0 309810.22 289868.16 13371.52 o -2 10 0 1465.72 976.72 388.44 o 0 10 0 55824.37 59106.90 2226.13 o 2 10 0 79871.45 82353.42 2956.92 o 4 10 0 15664.21 16618.58 759.94 o 6 10 0 32337.76 32041.69 1204.82 o 8 10 0 8207.44 6984.97 520.80 o 10 10 0 6279.87 5164.87 598.74 o -10 12 0 72096.31 60949.80 3699.45 o -8 12 0 310.87 -56.73 646.29 o -6 12 0 22276.94 23369.77 1878.09 o -4 12 0 27312.65 27879.61 2070.56 o -2 12 0 362523.72 391696.31 12534.88 o 0 12 0 25415.85 27711.46 1313.03 o 2 12 0 33152.63 30550.43 1415.69 o 4 12 0 72138.43 78698.41 2464.52 o 6 12 0 8279.78 8530.64 607.96 o 8 12 0 17561.13 17472.74 914.32 o 10 12 0 3795.01 2410.08 538.29 o 12 12 0 1512.55 1604.70 918.79 o -12 14 0 47768.52 49359.13 3359.09 o -8 14 0 11.67 -437.61 678.71 o -6 14 0 26837.28 29455.83 2289.37 o -4 14 0 297318.56 305096.75 16254.49 o -2 14 0 106699.81 107838.42 3878.91 o 0 14 0 37706.83 38402.68 1888.22 o 2 14 0 3562.71 3921.53 492.02 o 4 14 0 32505.66 34850.50 1365.88 o 6 14 0 49181.64 47109.96 1699.67 o 8 14 0 34572.61 33006.89 1357.40 o 10 14 0 4266.34 4642.89 568.13 o 12 14 0 2057.29 2021.64 565.38 o 14 14 0 16191.63 16303.40 1223.65 o -14 16 0 599.69 -838.76 844.84 o -12 16 0 1215.14 334.29 867.12 o -10 16 0 1890.99 1164.94 891.43 o -8 16 0 1160.94 956.27 784.06 o -6 16 0 66983.42 70524.63 4345.74 o -4 16 0 64571.19 69259.69 2801.04 o -2 16 0 58056.77 58610.80 2457.49 o 0 16 0 4824.64 3998.70 598.25 o 2 16 0 4869.95 4632.86 554.28 o 4 16 0 68729.92 72253.73 2425.70 o 6 16 0 7979.90 7346.92 628.28 o 8 16 0 1613.77 2039.87 476.26 o 10 16 0 8758.42 9830.39 752.69 o 12 16 0 16726.71 15189.82 1702.84 o 14 16 0 445.55 -504.68 691.87 o 16 16 0 19683.87 16114.70 2038.14 o -16 18 0 5920.56 6126.59 1470.87 o -14 18 0 2040.39 854.97 972.47 o -12 18 0 54571.19 57280.75 4023.61 o -10 18 0 81.50 -512.57 512.57 o -8 18 0 4358.63 2984.28 1031.23 o -6 18 0 27510.76 29320.09 2402.82 o -4 18 0 28408.94 29500.88 1595.35 o -2 18 0 9826.63 9096.40 1669.41 o 0 18 0 160.04 353.45 501.70 o 2 18 0 15895.79 16688.69 1020.15 o 4 18 0 174.26 359.71 424.19 o 6 18 0 3562.71 4702.02 611.09 o 8 18 0 14343.28 14386.69 947.37 o 10 18 0 4159.90 4390.42 613.05 o 12 18 0 17813.08 15745.37 1309.97 o 14 18 0 215.94 -286.38 806.34 o 16 18 0 7921.53 7654.62 1080.88 o 18 18 0 6348.30 5597.80 1452.63 o -18 20 0 108.64 913.72 1302.71 o -16 20 0 4706.99 5022.42 1604.58 o -14 20 0 15857.74 18298.72 2277.21 o -12 20 0 221.70 591.59 1164.94 o -10 20 0 4021.91 3166.62 1339.18 o -8 20 0 3715.81 3059.24 1112.27 o -6 20 0 17869.79 17776.01 1918.61 o -4 20 0 5599.31 6888.36 1333.10 o 0 20 0 7094.29 8085.16 941.49 o 2 20 0 7697.01 6657.74 732.61 o 4 20 0 8123.43 8529.20 1313.26 o 6 20 0 1128.49 1058.37 508.12 o 8 20 0 11.20 -247.51 492.39 o 10 20 0 1137.37 1946.66 1022.80 o 12 20 0 15236.72 15324.36 1317.96 o 14 20 0 13493.86 11733.57 1203.46 o 16 20 0 256.60 -138.29 712.56 o 18 20 0 163.19 1393.88 1292.58 o 20 20 0 24.59 1894.30 1487.07 o -20 22 0 2072.25 1424.27 1588.37 o -18 22 0 3838.67 3336.80 1754.51 o -16 22 0 139.69 -611.85 1252.06 o -14 22 0 2657.31 419.38 1363.49 o -12 22 0 23956.67 21682.12 2404.85 o -10 22 0 383.90 -524.73 822.55 o -8 22 0 2411.68 964.37 1029.20 o -6 22 0 40157.90 43453.38 3413.79 o -4 22 0 354.31 -619.95 927.90 o -2 22 0 26.24 1511.39 1124.42 o 0 22 0 12961.42 12541.39 1694.74 o 2 22 0 11375.32 11096.78 1159.54 o 4 22 0 5151.04 5478.07 947.94 o 6 22 0 1160.65 1569.15 761.73 o 8 22 0 166.76 -508.62 508.62 o 10 22 0 1390.75 697.24 655.58 o 12 22 0 1307.46 1305.68 634.73 o 14 22 0 4683.26 3073.69 952.83 o 16 22 0 249.64 -458.89 789.12 o 18 22 0 1186.93 -694.91 1209.51 o 20 22 0 4380.58 2248.85 1596.48 o 22 22 0 95.72 1227.75 1679.54 o -20 24 0 1774.50 1418.19 1620.79 o -18 24 0 73.93 -1087.96 1444.53 o -16 24 0 3271.03 4102.62 1505.31 o -14 24 0 1704.68 1377.67 1258.14 o -12 24 0 10112.79 10371.03 1878.09 o -10 24 0 2484.95 3492.80 1452.63 o -8 24 0 1335.21 1586.35 1187.23 o -6 24 0 18343.22 21767.21 2520.33 o -4 24 0 5234.08 5952.35 1578.24 o -2 24 0 986.87 2102.97 1160.89 o 0 24 0 29129.20 31638.26 2171.28 o 2 24 0 3036.53 4017.54 1141.64 o 4 24 0 8578.04 7204.22 1161.90 o 6 24 0 351.88 -212.49 1031.23 o 8 24 0 8.41 805.38 794.13 o 10 24 0 6576.46 7630.11 1371.59 o 12 24 0 9900.15 10185.91 1967.23 o 14 24 0 988.86 -589.56 1100.11 o 16 24 0 1921.75 -1116.32 1116.32 o 18 24 0 119.77 -113.46 1280.42 o 20 24 0 92.26 867.12 1543.80 o -18 26 0 2274.60 2226.56 1999.65 o -16 26 0 7867.07 7009.92 2044.22 o -14 26 0 520.22 1209.51 1410.09 o -12 26 0 533.80 3059.24 1511.39 o -10 26 0 944.73 1211.54 1296.63 o -8 26 0 913.32 630.08 1371.59 o -6 26 0 1825.07 1683.60 1371.59 o -4 26 0 1131.16 3041.01 1468.84 o -2 26 0 4674.30 6943.51 1229.27 o 0 26 0 1805.95 1993.81 836.63 o 2 26 0 3409.70 3193.28 929.64 o 4 26 0 2001.97 4296.02 1057.52 o 6 26 0 2105.12 4302.26 1131.74 o 8 26 0 457.62 1859.77 1016.03 o 10 26 0 3038.60 4893.73 1023.45 o 12 26 0 42.24 2073.06 1017.36 o 14 26 0 60.31 40.52 1316.89 o -14 28 0 4256.19 6254.22 1967.23 o -12 28 0 0.68 1458.71 1797.05 o -10 28 0 296.38 2269.11 1687.65 o -8 28 0 423.87 423.43 1428.32 o -6 28 0 13818.64 14700.56 2429.16 o -4 28 0 2768.72 5174.37 1576.22 o -2 28 0 84.11 1788.00 1073.80 o 0 28 0 3172.37 2522.56 1118.10 o 2 28 0 3953.92 5597.03 1197.84 o 4 28 0 2730.47 5621.76 1227.80 o 6 28 0 2989.80 3906.34 1201.72 o 8 28 0 816.22 518.21 1260.16 o 10 28 0 664.22 571.75 2368.38 o 12 28 0 4029.80 7942.79 1388.70 o 14 28 0 1007.40 -382.91 1503.28 o -10 30 0 6223.52 4888.71 1951.03 o -8 30 0 2148.23 -1197.36 1442.50 o -6 30 0 113.02 3158.51 1711.96 o -4 30 0 1611.48 2264.76 2600.35 o -2 30 0 956.35 307.69 1012.73 o 0 30 0 156.76 -964.37 1697.78 o 2 30 0 13.10 1613.02 1136.82 o 4 30 0 931.87 3927.81 1316.84 o 6 30 0 5557.17 3935.95 2674.30 o 8 30 0 380.40 -1536.14 3332.75 o 10 30 0 2012.11 1966.48 1946.97 o -2 32 0 380.29 -2859.68 2859.68 o 0 32 0 22.97 1971.57 1476.94 o 2 32 0 0.65 2921.71 1370.85 o 0 1 1 13422.50 8989.68 2882.28 o -1 2 1 55279.10 53647.53 1507.94 o 1 2 1 135.41 241.61 80.99 o -2 3 1 4128.32 4201.66 185.18 o 0 3 1 87.08 79.32 114.80 o 2 3 1 7656.08 7663.52 324.01 o -3 4 1 93200.83 90619.21 1942.63 o -1 4 1 33084.33 35325.48 1330.87 o 1 4 1 134.79 500.35 105.53 o 3 4 1 24646.12 24212.99 628.19 o -4 5 1 152697.31 156312.75 3289.62 o -2 5 1 631.74 443.05 341.38 o 0 5 1 180878.03 179149.17 3674.56 o 2 5 1 10556.93 10978.55 371.51 o 4 5 1 10917.34 11181.06 395.97 o -5 6 1 2839.53 2798.03 219.58 o -3 6 1 135461.33 141158.41 4699.38 o -1 6 1 31533.35 32189.46 1012.23 o 1 6 1 21340.40 20952.40 589.89 o 3 6 1 151.61 211.76 143.76 o 5 6 1 11948.66 12246.37 487.44 o -6 7 1 48521.94 48934.56 1208.74 o -4 7 1 43755.47 46815.07 2235.68 o -2 7 1 55771.08 62270.38 3158.52 o 0 7 1 203583.81 208169.53 4736.08 o 2 7 1 16046.87 16521.19 557.88 o 4 7 1 4565.54 4277.32 247.45 o 6 7 1 2054.34 2066.26 228.69 o -7 8 1 8328.92 8032.16 450.98 o -5 8 1 17464.88 16444.94 1365.52 o -3 8 1 46243.33 49030.74 1953.95 o -1 8 1 130041.30 128826.48 3034.62 o 1 8 1 1361.24 1626.35 202.01 o 3 8 1 35241.93 36912.04 963.25 o 5 8 1 8033.78 7429.52 323.76 o 7 8 1 11391.08 11342.83 510.58 o -8 9 1 11303.14 10187.59 603.83 o -6 9 1 52675.26 55305.54 2248.42 o -4 9 1 13610.26 14269.03 1211.54 o -2 9 1 4327.26 4681.72 391.18 o 0 9 1 2098.73 2388.98 303.54 o 2 9 1 4229.11 4484.83 285.30 o 4 9 1 17201.10 16470.50 530.54 o 6 9 1 89416.49 84581.66 1794.54 o 8 9 1 487.27 398.55 214.22 o -9 10 1 10524.71 11159.96 595.16 o -7 10 1 48450.25 49802.83 3075.45 o -5 10 1 51109.87 59140.60 3391.50 o -3 10 1 310.06 816.15 725.30 o -1 10 1 4503.62 4438.90 348.30 o 1 10 1 42155.31 42921.54 1114.94 o 3 10 1 9263.62 10380.34 452.19 o 5 10 1 35510.72 35225.82 910.48 o 7 10 1 215.86 84.51 202.56 o 9 10 1 10021.18 9455.07 477.98 o -10 11 1 4681.35 4410.96 426.86 o -8 11 1 849.14 653.51 476.82 o -6 11 1 70512.72 78651.97 3064.46 o -4 11 1 86149.26 90661.89 3395.24 o -2 11 1 39222.15 44026.07 1270.24 o 0 11 1 534.06 679.91 268.50 o 2 11 1 189.62 620.25 203.26 o 4 11 1 17530.92 16409.66 569.19 o 6 11 1 1913.85 1775.83 297.94 o 8 11 1 50258.32 50252.72 1347.30 o 10 11 1 78207.05 82156.63 2027.49 o -11 12 1 90.08 -118.58 378.11 o -7 12 1 2800.35 2484.56 520.74 o -5 12 1 5650.42 6992.50 1223.70 o -3 12 1 26715.41 25294.35 1461.75 o -1 12 1 23352.87 23637.63 825.61 o 1 12 1 18968.65 18672.91 660.07 o 3 12 1 3510.11 4000.84 355.41 o 5 12 1 13014.68 12826.10 511.33 o 7 12 1 102807.27 107022.80 2278.21 o 9 12 1 7587.18 8096.64 469.34 o 11 12 1 17223.77 18268.48 851.78 o -12 13 1 6664.48 6425.85 650.08 o -10 13 1 18221.08 18594.90 1264.15 o -8 13 1 29993.05 33724.77 1752.77 o -6 13 1 14127.05 18308.01 1534.69 o -4 13 1 7397.75 7873.66 624.77 o -2 13 1 3129.90 3223.21 380.62 o 0 13 1 22529.20 25849.45 1033.88 o 2 13 1 98242.46 101439.20 2347.64 o 4 13 1 25251.62 25327.61 781.31 o 6 13 1 24471.54 26074.52 794.79 o 8 13 1 3940.00 4001.96 349.31 o 10 13 1 57259.32 61812.80 1836.13 o 12 13 1 306.62 -409.88 451.32 o -13 14 1 330.01 165.53 438.25 o -11 14 1 2546.40 2299.87 618.52 o -9 14 1 3.46 852.83 1041.36 o -7 14 1 7767.64 9362.09 1272.32 o -5 14 1 12734.03 11124.70 1280.42 o -3 14 1 87254.83 87738.23 2639.32 o -1 14 1 81463.29 88312.33 2321.84 o 1 14 1 2375.81 2235.43 428.42 o 3 14 1 9708.45 10350.94 639.54 o 5 14 1 3536.80 3926.77 348.44 o 7 14 1 20013.02 18025.90 653.98 o 9 14 1 19460.63 19524.62 767.29 o 11 14 1 686.32 924.23 355.60 o 13 14 1 2821.84 2442.82 448.58 o -14 15 1 2892.48 2239.82 551.14 o -12 15 1 20533.84 21867.13 1975.34 o -10 15 1 1301.28 1411.02 612.40 o -8 15 1 1506.05 767.91 551.32 o -6 15 1 38303.44 39774.19 2761.42 o -4 15 1 17475.83 18715.50 827.10 o -2 15 1 2315.97 1740.54 346.01 o 0 15 1 14074.65 15210.20 710.92 o 2 15 1 6983.63 6702.49 441.20 o 4 15 1 823.32 546.74 251.22 o 6 15 1 6098.70 5673.83 406.67 o 8 15 1 17141.14 16830.48 721.83 o 10 15 1 10638.08 11033.60 603.40 o 12 15 1 8491.10 8452.31 672.42 o 14 15 1 301.75 -370.99 370.99 o -15 16 1 2964.48 3788.92 970.45 o -13 16 1 35397.69 36848.49 2084.32 o -11 16 1 3945.43 2875.33 734.02 o -9 16 1 3623.53 3609.86 762.92 o -7 16 1 18687.89 17798.97 1272.22 o -5 16 1 6270.15 5951.88 623.68 o -3 16 1 14827.25 15814.48 992.40 o -1 16 1 39502.53 38923.62 1444.67 o 1 16 1 4075.93 4009.04 456.01 o 3 16 1 10903.22 11073.30 584.59 o 5 16 1 587.59 793.52 290.34 o 7 16 1 35513.05 36457.26 1066.85 o 9 16 1 9962.45 9225.31 522.76 o 11 16 1 6959.66 7101.87 540.76 o 13 16 1 2427.35 1916.38 520.75 o 15 16 1 19058.16 19374.82 987.31 o -16 17 1 6486.05 6536.29 982.74 o -14 17 1 535.93 1130.81 1321.96 o -12 17 1 5243.35 4634.09 877.08 o -10 17 1 2747.60 1747.99 718.54 o -8 17 1 3309.89 2508.97 681.32 o -6 17 1 307.19 8.06 469.96 o -4 17 1 7074.44 6606.19 576.63 o -2 17 1 54689.11 54874.14 2144.95 o 0 17 1 61676.85 64521.07 1724.52 o 2 17 1 6270.33 5316.65 459.74 o 4 17 1 3368.45 3416.11 380.83 o 6 17 1 5196.86 5407.85 421.58 o 8 17 1 3085.96 3440.02 390.52 o 10 17 1 209.54 307.68 323.38 o 12 17 1 3570.77 3240.16 502.10 o 14 17 1 4474.89 4897.46 614.74 o 16 17 1 3695.75 4365.95 688.59 o -17 18 1 1281.45 1226.84 2813.08 o -15 18 1 4710.92 2855.71 978.55 o -13 18 1 197.55 -98.17 1012.99 o -11 18 1 775.63 276.69 666.52 o -9 18 1 1208.41 2068.08 653.85 o -7 18 1 6927.34 5834.08 922.85 o -5 18 1 4572.44 5545.10 720.03 o -3 18 1 0.27 -403.60 403.60 o -1 18 1 26.22 -73.10 477.53 o 1 18 1 5736.42 5528.46 465.17 o 3 18 1 9292.16 9118.32 535.98 o 5 18 1 197.07 238.20 405.18 o 7 18 1 25042.78 24886.53 881.30 o 9 18 1 6909.41 6383.48 475.95 o 11 18 1 5603.99 5900.90 534.75 o 13 18 1 198.07 -60.08 848.04 o 15 18 1 323.79 601.07 475.13 o 17 18 1 432.85 -209.33 984.63 o -18 19 1 241.46 1451.78 1354.37 o -16 19 1 7398.11 6231.08 1478.97 o -14 19 1 263.71 -123.48 705.04 o -12 19 1 4381.49 4640.30 970.00 o -10 19 1 1339.08 116.83 987.67 o -8 19 1 30.10 88.43 830.65 o -6 19 1 655.96 -21.37 909.43 o -4 19 1 6502.95 5659.00 690.57 o -2 19 1 7732.87 7671.30 750.05 o 0 19 1 882.52 266.70 461.95 o 2 19 1 739.06 461.71 360.13 o 4 19 1 11195.96 11077.56 601.19 o 6 19 1 1223.73 726.23 408.31 o 8 19 1 5.92 -141.47 316.77 o 10 19 1 2719.79 2936.47 421.46 o 12 19 1 213.72 791.98 411.61 o 14 19 1 246.81 44.02 486.89 o 16 19 1 5739.72 6548.48 719.98 o 18 19 1 8.96 737.53 1188.24 o -19 20 1 549.90 866.72 2132.35 o -17 20 1 20.65 1690.07 953.35 o -15 20 1 5960.55 5091.02 998.06 o -13 20 1 100.67 -604.37 604.37 o -11 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