# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1507.21 _exptl_crystal_F_000 2376.00 _reflns_d_resolution_high 0.8409 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' '-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 13.8554 _cell_length_b 14.9949 _cell_length_c 19.2451 _cell_angle_alpha 90.000 _cell_angle_beta 93.571 _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 18024.27 21225.72 464.60 o 4 0 0 2271679.75 2014278.00 33693.87 o 6 0 0 62777.91 69935.63 1069.88 o 8 0 0 300810.25 328432.69 4588.27 o 10 0 0 33118.46 32042.88 1621.92 o 12 0 0 21098.49 16441.54 922.14 o 14 0 0 6829.13 4257.54 588.60 o 16 0 0 857.88 575.52 320.46 o 1 1 0 65549.66 62439.98 1072.40 o 3 1 0 26294.16 24832.93 285.50 o 5 1 0 44239.25 42505.33 480.65 o 7 1 0 869.83 972.63 74.58 o 9 1 0 15930.68 15378.05 424.82 o 11 1 0 2870.53 3731.42 267.36 o 13 1 0 7094.79 7564.72 1007.16 o 15 1 0 2237.53 3040.19 390.75 o 0 2 0 111983.74 118268.10 1877.81 o 2 2 0 3248.95 4095.49 112.59 o 4 2 0 90378.45 86249.59 976.25 o 6 2 0 2702.86 3570.51 101.52 o 8 2 0 26526.00 25105.62 374.66 o 10 2 0 226.70 192.51 107.69 o 12 2 0 1026.92 971.21 169.93 o 14 2 0 11.46 -105.44 143.94 o 16 2 0 393.90 275.50 220.68 o 1 3 0 71948.87 73030.97 1306.41 o 3 3 0 26677.29 26563.56 463.59 o 5 3 0 57944.46 54510.46 888.15 o 7 3 0 720.68 592.06 73.84 o 9 3 0 25523.65 23638.49 559.20 o 11 3 0 268.36 335.31 129.07 o 13 3 0 6185.26 5895.13 361.14 o 15 3 0 149.08 311.69 203.32 o 0 4 0 7924.30 11335.72 292.32 o 2 4 0 31326.21 33321.27 707.54 o 4 4 0 1225.83 1916.14 116.33 o 6 4 0 77688.95 79389.99 1262.08 o 8 4 0 2067.66 2193.84 130.42 o 10 4 0 28100.30 28783.99 670.34 o 12 4 0 4348.30 4947.31 318.05 o 14 4 0 3524.37 4313.51 716.13 o 16 4 0 1893.19 1499.46 328.69 o 1 5 0 58971.79 66727.55 1791.96 o 3 5 0 28870.02 30225.73 705.22 o 5 5 0 44185.56 43350.21 758.44 o 7 5 0 11761.71 11583.25 277.60 o 9 5 0 13775.13 13723.25 336.15 o 11 5 0 6898.31 6822.30 343.03 o 13 5 0 410.14 683.29 212.12 o 15 5 0 2360.68 3017.83 745.56 o 0 6 0 153270.95 189214.02 3096.62 o 2 6 0 12158.47 11527.08 372.25 o 4 6 0 64235.56 74220.59 1491.39 o 6 6 0 55862.76 54674.42 950.64 o 8 6 0 3325.10 3566.78 214.28 o 10 6 0 41469.44 41291.57 867.45 o 12 6 0 652.02 840.04 216.03 o 14 6 0 11408.49 11538.72 1052.94 o 1 7 0 39200.37 41648.61 718.14 o 3 7 0 38559.82 40183.82 929.38 o 5 7 0 22259.76 23205.93 533.83 o 7 7 0 27943.69 27533.08 598.45 o 9 7 0 3838.90 3994.06 227.50 o 11 7 0 13739.87 13337.52 603.16 o 13 7 0 26.37 -82.50 147.70 o 15 7 0 3664.81 3643.81 438.67 o 0 8 0 7565.27 11032.97 575.52 o 2 8 0 181.41 323.80 102.58 o 4 8 0 1321.67 1917.98 284.49 o 6 8 0 1223.94 1464.57 245.01 o 8 8 0 341.65 377.27 202.74 o 10 8 0 1879.36 2018.18 293.41 o 12 8 0 177.73 23.84 143.14 o 14 8 0 1257.22 1520.75 320.46 o 1 9 0 457.05 566.05 122.47 o 3 9 0 5104.09 4443.45 539.55 o 5 9 0 2701.56 2732.45 291.03 o 7 9 0 2520.35 1971.43 294.30 o 9 9 0 5396.40 4851.79 297.40 o 11 9 0 95.00 348.25 164.75 o 13 9 0 2174.68 1930.64 359.70 o 0 10 0 8864.24 8770.13 575.52 o 2 10 0 5042.45 5422.79 269.16 o 4 10 0 2923.81 2349.08 461.07 o 6 10 0 18616.08 17947.83 1419.18 o 8 10 0 334.67 336.23 157.03 o 10 10 0 9239.06 9691.99 758.64 o 12 10 0 2301.18 2350.79 332.87 o 1 11 0 6306.47 5824.47 1128.15 o 3 11 0 2804.23 2483.55 221.67 o 5 11 0 9714.57 9349.01 501.74 o 7 11 0 3046.24 2873.26 332.10 o 9 11 0 4157.52 3878.59 295.22 o 11 11 0 2965.37 2640.84 351.37 o 0 12 0 16854.75 18344.68 935.22 o 2 12 0 3193.02 3568.23 276.86 o 4 12 0 9293.41 9602.32 390.27 o 6 12 0 17239.70 18029.45 702.51 o 8 12 0 1196.08 1131.99 226.60 o 10 12 0 16142.06 16327.72 721.24 o 12 12 0 26.83 237.36 245.25 o 1 13 0 17760.32 17608.20 679.75 o 3 13 0 20585.24 21643.05 844.22 o 5 13 0 6031.50 5909.04 340.33 o 7 13 0 10491.42 10295.21 597.79 o 9 13 0 367.46 484.73 196.20 o 11 13 0 2149.11 1840.89 327.95 o 0 14 0 1542.45 2779.50 470.88 o 2 14 0 15.44 198.17 209.28 o 4 14 0 284.26 158.86 156.51 o 6 14 0 301.29 123.94 153.52 o 8 14 0 290.46 403.78 222.36 o 10 14 0 1111.52 1323.04 277.01 o 1 15 0 13931.92 15046.61 669.78 o 3 15 0 15469.31 15334.30 691.07 o 5 15 0 3684.98 3684.96 314.51 o 7 15 0 5269.17 5144.65 374.97 o 0 16 0 38400.66 37905.80 1667.70 o 2 16 0 319.97 433.57 242.75 o 4 16 0 23066.39 23512.93 704.41 o 6 16 0 1274.49 859.29 211.17 o 1 17 0 7.83 80.07 228.88 o 3 17 0 303.03 336.13 300.84 o -15 1 1 4.57 216.22 189.66 o -13 1 1 3397.80 3532.49 298.75 o -11 1 1 152.80 135.71 93.06 o -9 1 1 15673.62 14495.45 354.56 o -7 1 1 96.20 299.51 50.88 o -5 1 1 48937.88 51427.83 629.60 o -3 1 1 8387.67 10131.81 189.53 o -1 1 1 38879.80 41592.26 519.85 o 1 1 1 1676.23 1932.43 87.79 o 3 1 1 14389.32 14275.94 202.80 o 5 1 1 7953.86 7358.82 162.71 o 7 1 1 574.86 567.18 50.99 o 9 1 1 2515.90 2336.63 189.47 o 11 1 1 2626.59 2448.25 283.70 o 13 1 1 331.98 57.17 139.81 o 15 1 1 2968.17 2366.28 526.47 o -16 2 1 3995.49 4363.47 1056.21 o -14 2 1 8714.78 7967.84 430.99 o -12 2 1 2662.79 2690.56 372.42 o -10 2 1 43571.64 43391.68 882.90 o -8 2 1 8933.71 9347.15 223.46 o -6 2 1 61807.52 67419.76 823.64 o -4 2 1 127800.13 140239.17 1727.94 o -2 2 1 3012.13 4275.68 122.60 o 0 2 1 163476.84 190541.56 1921.51 o 2 2 1 39565.13 40484.46 531.66 o 4 2 1 52817.91 56087.34 665.80 o 6 2 1 46530.18 47019.63 596.17 o 8 2 1 12666.20 11821.35 226.99 o 10 2 1 16012.86 15581.08 453.67 o 12 2 1 2099.79 2084.45 221.92 o 14 2 1 3060.29 3744.51 503.58 o 16 2 1 406.45 693.61 244.57 o -15 3 1 6120.40 5774.90 436.26 o -13 3 1 2754.51 2882.05 270.28 o -11 3 1 29267.18 25726.05 649.13 o -9 3 1 5012.63 4687.35 250.27 o -7 3 1 111263.76 115939.29 1514.99 o -5 3 1 16287.47 15475.04 349.58 o -3 3 1 286923.78 325641.13 4440.12 o -1 3 1 48060.21 47939.20 894.75 o 1 3 1 206744.44 240901.66 3323.30 o 3 3 1 21124.71 18164.18 294.74 o 5 3 1 67978.95 73449.16 870.86 o 7 3 1 4222.91 4986.97 140.90 o 9 3 1 15169.21 14785.17 616.41 o 11 3 1 20691.04 20004.16 735.69 o 13 3 1 178.56 125.76 152.96 o 15 3 1 9934.92 9950.86 658.68 o -16 4 1 3420.67 3164.27 419.61 o -14 4 1 3322.15 3664.23 318.24 o -12 4 1 2897.01 3194.60 384.65 o -10 4 1 13434.56 12705.21 413.14 o -8 4 1 2317.39 2340.57 132.92 o -6 4 1 16864.14 19864.00 618.62 o -4 4 1 67450.47 70881.60 1099.68 o -2 4 1 28.28 160.97 63.03 o 0 4 1 190713.41 215580.92 2425.89 o 2 4 1 36310.69 33655.77 1010.43 o 4 4 1 145284.17 153169.63 1900.02 o 6 4 1 46433.01 45262.08 598.59 o 8 4 1 47457.61 48123.79 807.44 o 10 4 1 20380.62 20798.93 548.00 o 12 4 1 8770.28 9369.68 405.00 o 14 4 1 4472.54 4111.03 434.63 o -15 5 1 1108.81 1082.48 356.43 o -13 5 1 3393.74 3894.76 404.15 o -11 5 1 8263.94 7461.66 417.63 o -9 5 1 19048.08 18277.99 395.38 o -7 5 1 23593.77 20955.30 485.87 o -5 5 1 57437.93 57448.10 954.14 o -3 5 1 45193.81 42680.45 1314.54 o -1 5 1 61970.39 62567.34 930.47 o 1 5 1 65642.13 69495.45 1315.51 o 3 5 1 22706.44 20234.68 529.49 o 5 5 1 28336.85 29376.11 571.53 o 7 5 1 3742.35 3425.47 155.79 o 9 5 1 1250.17 1472.41 128.18 o 11 5 1 155.81 283.00 151.77 o 13 5 1 742.39 1530.97 444.72 o 15 5 1 28.58 60.80 166.47 o -14 6 1 3365.56 3110.48 388.37 o -12 6 1 2288.10 2775.87 552.63 o -10 6 1 26580.71 26093.38 644.33 o -8 6 1 10165.24 9486.29 395.40 o -6 6 1 72444.15 72772.20 1657.50 o -4 6 1 15292.09 15461.51 478.62 o -2 6 1 70130.96 70048.61 1585.95 o 0 6 1 600.26 996.68 108.98 o 2 6 1 28569.05 27045.45 1415.91 o 4 6 1 11860.13 9958.41 307.83 o 6 6 1 8190.35 7726.59 254.75 o 8 6 1 17976.33 16431.15 488.03 o 10 6 1 2608.78 2490.15 289.00 o 12 6 1 5961.44 6330.22 482.44 o 14 6 1 742.43 390.06 222.36 o -15 7 1 1183.03 1059.42 421.83 o -13 7 1 7.81 -67.70 166.47 o -11 7 1 8797.86 8954.45 536.20 o -9 7 1 224.72 268.38 125.55 o -7 7 1 36909.92 34443.22 1865.89 o -5 7 1 1115.34 820.61 154.96 o -3 7 1 52998.69 56579.54 1204.67 o -1 7 1 5479.17 4464.93 209.20 o 1 7 1 8237.81 8733.44 295.03 o 3 7 1 14509.62 12089.91 427.75 o 5 7 1 5968.71 5086.99 210.72 o 7 7 1 22060.45 20884.52 803.59 o 9 7 1 8501.92 7855.78 325.87 o 11 7 1 16472.60 16800.91 686.63 o 13 7 1 835.74 1284.25 274.43 o 15 7 1 5891.16 6527.15 882.90 o -14 8 1 13410.32 13541.48 757.36 o -12 8 1 248.97 193.58 228.90 o -10 8 1 70331.85 69397.88 1660.17 o -8 8 1 6012.13 5704.32 442.07 o -6 8 1 156840.91 157544.52 2381.01 o -4 8 1 40473.35 40459.37 984.88 o -2 8 1 129296.23 133274.08 1930.91 o 0 8 1 44139.65 47183.17 1474.77 o 2 8 1 23931.21 21399.79 477.74 o 4 8 1 6179.13 7294.21 418.56 o 6 8 1 257.56 412.60 97.43 o 8 8 1 1152.71 1217.63 156.95 o 10 8 1 3505.47 3239.51 350.64 o 12 8 1 2619.50 3170.69 366.58 o 14 8 1 1685.99 1519.72 289.58 o -13 9 1 775.18 506.27 205.65 o -11 9 1 43.73 197.79 170.92 o -9 9 1 46.36 134.79 147.77 o -7 9 1 55.21 119.31 98.78 o -5 9 1 4133.40 3925.77 366.24 o -3 9 1 5729.82 7369.76 357.52 o -1 9 1 19704.19 18398.18 442.30 o 1 9 1 25147.54 29094.91 600.34 o 3 9 1 51869.83 51805.38 1186.12 o 5 9 1 28919.61 28434.94 943.62 o 7 9 1 62334.96 59531.17 1414.88 o 9 9 1 11445.26 11241.22 409.01 o 11 9 1 32747.20 32489.36 1044.64 o 13 9 1 1167.47 1108.72 275.13 o -12 10 1 160.51 438.18 203.48 o -10 10 1 21333.22 21895.13 816.21 o -8 10 1 2168.87 2253.07 286.72 o -6 10 1 55672.18 54500.34 1026.55 o -4 10 1 6097.24 7117.44 729.21 o -2 10 1 69679.35 71529.43 1194.74 o 0 10 1 8356.61 9574.97 853.47 o 2 10 1 32652.04 33248.05 878.35 o 4 10 1 5323.65 5733.51 948.30 o 6 10 1 2780.41 2609.05 298.89 o 8 10 1 1212.79 1037.00 170.16 o 10 10 1 591.30 498.42 172.83 o 12 10 1 18.26 -2.77 152.40 o -11 11 1 2.04 187.77 172.83 o -9 11 1 565.87 835.31 204.82 o -7 11 1 637.13 655.51 179.64 o -5 11 1 3951.75 3797.47 349.12 o -3 11 1 3016.70 3221.95 237.60 o -1 11 1 33864.63 29400.54 1782.15 o 1 11 1 5206.91 4737.72 356.43 o 3 11 1 51073.02 48941.55 1334.16 o 5 11 1 3676.63 3486.60 342.21 o 7 11 1 26758.91 25385.08 849.96 o 9 11 1 1288.12 1260.94 198.21 o 11 11 1 6554.89 7393.40 551.45 o -12 12 1 1322.52 1370.15 286.61 o -10 12 1 12.87 187.51 168.37 o -8 12 1 141.16 586.94 438.18 o -6 12 1 476.51 840.42 212.58 o -4 12 1 2280.99 2560.21 256.71 o -2 12 1 8341.01 7932.90 354.54 o 0 12 1 6857.22 6445.74 618.03 o 2 12 1 18920.57 17337.29 655.08 o 4 12 1 3053.59 3353.54 267.38 o 6 12 1 9871.40 10247.66 582.06 o 8 12 1 102.78 607.43 191.87 o 10 12 1 602.43 710.44 173.14 o 12 12 1 39.60 -200.45 176.92 o -11 13 1 931.96 1792.50 316.58 o -9 13 1 10.27 540.34 200.17 o -7 13 1 1196.04 1581.60 265.64 o -5 13 1 3222.78 3196.70 300.27 o -3 13 1 2404.20 2139.12 387.04 o -1 13 1 11280.70 11899.40 554.01 o 1 13 1 6211.78 6674.39 624.57 o 3 13 1 7388.02 8071.58 382.46 o 5 13 1 6253.87 6274.71 441.54 o 7 13 1 303.83 424.07 175.00 o 9 13 1 1465.82 1712.71 234.13 o 11 13 1 762.74 418.85 261.60 o -10 14 1 3092.91 2882.90 376.87 o -8 14 1 673.49 707.37 199.22 o -6 14 1 3175.24 2797.55 275.86 o -4 14 1 10991.80 10114.06 439.92 o -2 14 1 294.57 146.19 195.52 o 0 14 1 24017.39 22345.62 801.86 o 2 14 1 1250.04 1439.84 277.47 o 4 14 1 18234.54 16490.35 545.58 o 6 14 1 2998.32 3062.99 294.55 o 8 14 1 6241.04 6858.41 534.29 o 10 14 1 1434.55 1468.44 295.53 o -7 15 1 4810.40 4621.15 412.20 o -5 15 1 921.50 986.40 196.89 o -3 15 1 8298.28 7602.94 1003.89 o -1 15 1 44.25 37.68 193.57 o 1 15 1 6811.43 6191.94 608.22 o 3 15 1 805.59 502.86 231.08 o 5 15 1 2069.50 2123.64 260.73 o 7 15 1 2553.89 2286.36 390.92 o -6 16 1 2009.46 1952.65 257.91 o -4 16 1 5.41 -96.82 206.01 o -2 16 1 2730.25 2670.47 552.63 o 0 16 1 885.33 734.26 304.11 o 2 16 1 2060.98 1970.96 332.58 o 4 16 1 3452.32 3118.46 311.80 o 6 16 1 391.21 619.66 197.28 o -3 17 1 6886.66 6471.36 539.58 o -1 17 1 2235.82 2054.54 356.37 o 1 17 1 2270.16 2015.73 343.38 o 3 17 1 4119.16 4551.94 469.23 o -16 0 2 7002.76 7514.45 863.28 o -14 0 2 29507.16 28149.53 1582.68 o -12 0 2 8627.67 8837.49 491.19 o -10 0 2 96653.77 100055.35 2838.36 o -8 0 2 278.13 117.22 89.38 o -6 0 2 102793.88 108875.21 3080.34 o -4 0 2 8883.57 13379.47 351.46 o -2 0 2 603.89 1781.82 60.01 o 0 0 2 33576.61 46623.61 1183.74 o 2 0 2 71381.02 64043.37 1139.87 o 4 0 2 73076.74 89110.66 1606.60 o 6 0 2 51756.89 46439.00 1249.14 o 8 0 2 37804.07 42618.75 916.66 o 10 0 2 14065.48 13282.72 745.56 o 12 0 2 14140.13 14675.74 869.82 o 14 0 2 3024.25 2589.84 503.58 o 16 0 2 3809.22 3616.62 601.68 o -15 1 2 1495.60 1228.27 224.43 o -13 1 2 72.06 128.75 120.95 o -11 1 2 958.23 826.14 140.55 o -9 1 2 413.06 615.77 94.64 o -7 1 2 690.20 371.73 68.96 o -5 1 2 11875.45 15083.85 290.56 o -3 1 2 30589.81 26679.37 316.28 o -1 1 2 50651.38 61968.18 683.03 o 1 1 2 223428.86 239466.58 2843.41 o 3 1 2 30228.04 31409.50 445.99 o 5 1 2 283334.31 287739.78 3091.67 o 7 1 2 49.90 278.40 70.91 o 9 1 2 88047.64 87746.21 1635.32 o 11 1 2 6189.36 5921.36 413.87 o 13 1 2 6373.95 5674.69 941.76 o 15 1 2 3424.18 3484.55 413.72 o -16 2 2 6524.98 5992.02 614.76 o -14 2 2 4104.85 4650.57 451.81 o -12 2 2 23362.51 21972.63 844.33 o -10 2 2 10839.89 10323.41 321.32 o -8 2 2 40558.08 37842.81 538.61 o -6 2 2 5512.73 5520.31 308.84 o -4 2 2 20104.82 15875.93 336.05 o -2 2 2 290.48 132.81 40.59 o 0 2 2 677.48 432.35 140.68 o 2 2 2 10019.28 7396.74 143.88 o 4 2 2 126.29 535.91 49.67 o 6 2 2 27394.91 24667.50 370.03 o 8 2 2 2113.86 2323.06 120.47 o 10 2 2 17318.52 17037.81 1327.62 o 12 2 2 3722.67 3444.14 355.99 o 14 2 2 5103.13 4760.32 460.12 o 16 2 2 2158.88 2102.19 354.65 o -15 3 2 604.60 645.65 215.38 o -13 3 2 697.58 660.39 302.17 o -11 3 2 10066.91 9166.51 384.99 o -9 3 2 2886.32 2654.43 204.11 o -7 3 2 70331.82 68703.71 990.92 o -5 3 2 5825.06 4625.87 152.92 o -3 3 2 206435.67 210880.77 2922.24 o -1 3 2 4569.47 4368.31 131.36 o 1 3 2 166638.16 174950.66 2444.72 o 3 3 2 10.87 21.84 27.35 o 5 3 2 41736.88 41365.76 669.67 o 7 3 2 7058.02 6661.76 165.02 o 9 3 2 6951.56 6668.48 218.72 o 11 3 2 7349.05 7015.61 326.66 o 13 3 2 1296.25 1511.13 254.22 o 15 3 2 2135.00 2529.01 369.96 o -16 4 2 1491.73 1099.98 284.93 o -14 4 2 1922.03 1737.59 313.41 o -12 4 2 15.73 -69.91 99.59 o -10 4 2 8940.64 9039.69 590.73 o -8 4 2 18067.87 16895.19 591.37 o -6 4 2 11738.43 10930.41 477.37 o -4 4 2 103954.77 104298.38 1552.45 o -2 4 2 19009.38 19041.75 536.28 o 0 4 2 124201.87 126776.87 1568.61 o 2 4 2 36266.38 35939.11 617.70 o 4 4 2 36555.60 35674.94 476.04 o 6 4 2 17817.84 16647.08 297.20 o 8 4 2 4471.30 4355.62 148.43 o 10 4 2 4706.28 5471.40 287.89 o 12 4 2 811.39 639.76 241.98 o 14 4 2 578.34 746.63 226.46 o -15 5 2 902.61 995.16 265.88 o -13 5 2 6860.45 7382.32 407.27 o -11 5 2 4978.41 5516.22 339.96 o -9 5 2 26964.94 27958.52 755.34 o -7 5 2 10587.44 9412.95 400.34 o -5 5 2 67121.49 67292.91 1096.70 o -3 5 2 2290.75 1841.64 161.79 o -1 5 2 59150.98 63129.43 936.82 o 1 5 2 15204.14 17846.48 457.54 o 3 5 2 275.07 257.85 45.35 o 5 5 2 49342.82 53346.53 685.98 o 7 5 2 34484.57 34246.73 506.35 o 9 5 2 19830.52 19511.73 414.25 o 11 5 2 42196.69 42048.71 1160.05 o 13 5 2 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