# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' d in R3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1295.22 _exptl_crystal_F_000 3552.00 _reflns_d_resolution_high 0.7490 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' _cell_length_a 10.7580 _cell_length_b 10.7580 _cell_length_c 38.0730 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 -48 42148.00 43557.35 2431.91 o -1 2 -48 14247.03 14296.40 834.21 o -2 3 -47 772.38 255.99 330.42 o -1 4 -47 490.38 875.60 784.43 o -3 5 -47 1061.79 394.58 718.41 o 0 1 -46 26595.20 27004.81 1504.15 o -2 2 -46 4744.78 5116.20 557.83 o -1 3 -46 11218.37 11943.49 545.03 o -3 4 -46 3405.33 3415.35 412.16 o 0 4 -46 1872.57 2847.25 612.03 o -5 5 -46 46090.81 44124.85 2452.34 o -2 5 -46 109557.12 116228.73 3108.06 o -1 2 -45 1936.42 2285.60 332.45 o -2 4 -45 771.67 490.84 290.31 o -4 5 -45 9074.25 8947.62 616.87 o -1 5 -45 1844.05 1379.20 367.70 o -3 6 -45 6938.84 8655.51 1287.48 o -1 1 -44 17216.78 16766.51 821.85 o 0 2 -44 17044.61 15844.96 798.79 o -2 3 -44 3385.28 3445.35 358.06 o -4 4 -44 17028.31 17255.60 868.83 o -1 4 -44 1967.49 1836.87 323.31 o -3 5 -44 28419.44 28045.86 1065.20 o 0 5 -44 2074.29 1461.39 474.17 o -5 6 -44 10868.42 10628.73 838.42 o -2 6 -44 1393.69 1582.26 595.76 o -1 3 -43 4164.86 3393.79 391.47 o -3 4 -43 2438.26 2669.41 327.06 o -2 5 -43 1212.58 738.95 264.85 o -4 6 -43 325.57 431.01 299.09 o -1 6 -43 6680.43 6459.01 517.86 o -6 7 -43 6671.88 7401.04 1146.00 o -3 7 -43 4530.12 3585.76 958.93 o 0 0 -42 16495.14 14778.50 1337.78 o -1 2 -42 19676.12 19441.42 1025.25 o -3 3 -42 21020.86 20595.28 893.53 o 0 3 -42 24554.27 25873.36 1005.96 o -2 4 -42 13977.62 13293.06 526.19 o -4 5 -42 14846.78 15672.64 583.33 o -1 5 -42 32354.15 31338.27 688.32 o -6 6 -42 13617.81 15347.57 1487.12 o -3 6 -42 15720.38 14546.07 635.74 o 0 6 -42 3301.20 2742.60 680.19 o -5 7 -42 10213.97 8036.60 909.41 o -2 7 -42 11847.74 13242.39 959.25 o -2 3 -41 6343.04 6273.32 417.93 o -1 4 -41 3541.41 3295.15 309.61 o -3 5 -41 859.26 1044.59 281.76 o -5 6 -41 17627.38 17425.09 682.25 o -2 6 -41 247.21 630.93 287.12 o -4 7 -41 4950.37 4984.61 463.94 o -1 7 -41 10527.37 10491.63 666.00 o -6 8 -41 1109.84 946.91 650.03 o 0 1 -40 26077.15 26627.29 949.03 o -2 2 -40 289251.63 299861.38 5142.77 o -1 3 -40 34170.13 36143.29 800.72 o -3 4 -40 10675.40 11187.58 469.49 o 0 4 -40 171407.66 170705.23 3272.01 o -5 5 -40 59978.57 60134.31 2628.17 o -2 5 -40 5368.10 5542.34 349.08 o -4 6 -40 72792.47 76492.49 1326.47 o -1 6 -40 747.40 1202.88 277.88 o -6 7 -40 183.14 -137.59 335.22 o -3 7 -40 31188.25 32021.59 904.09 o 0 7 -40 16435.42 15375.22 1164.08 o -5 8 -40 11100.28 10548.20 727.22 o -2 8 -40 16603.89 15850.61 1510.70 o -1 2 -39 4039.03 3501.91 377.07 o -2 4 -39 294.08 291.66 203.99 o -4 5 -39 12467.06 11871.32 458.85 o -1 5 -39 10381.19 9274.96 393.88 o -3 6 -39 9827.81 10188.95 467.81 o -5 7 -39 1042.38 791.01 581.09 o -2 7 -39 1968.05 1133.14 318.38 o -7 8 -39 13995.39 14985.05 1103.69 o -4 8 -39 2945.94 3321.28 430.27 o -1 8 -39 30812.63 28610.65 1842.40 o -6 9 -39 8576.16 8094.74 726.88 o -1 1 -38 3152.99 3071.73 451.30 o 0 2 -38 14886.47 12503.33 770.06 o -2 3 -38 69773.53 70828.34 1178.27 o -4 4 -38 16894.66 15694.99 752.68 o -1 4 -38 20146.30 20821.58 555.45 o -3 5 -38 8870.97 9211.22 434.46 o 0 5 -38 80661.98 77819.88 1584.02 o -5 6 -38 40124.23 41002.89 820.00 o -2 6 -38 9210.11 9620.94 422.51 o -7 7 -38 18811.42 20648.75 1663.38 o -4 7 -38 34101.23 34714.54 916.97 o -1 7 -38 5309.88 4986.48 401.39 o -6 8 -38 595.35 414.45 278.56 o -3 8 -38 21304.96 20104.78 725.52 o 0 8 -38 58398.71 57710.19 3030.84 o -5 9 -38 3261.64 3554.94 543.23 o -2 9 -38 29857.24 25993.24 1864.41 o -1 3 -37 670.34 401.83 235.47 o -3 4 -37 567.22 574.35 207.76 o -2 5 -37 2587.58 2252.48 239.45 o -4 6 -37 4879.07 5077.29 378.32 o -1 6 -37 2088.90 2548.63 282.59 o -6 7 -37 1620.37 1467.44 296.56 o -3 7 -37 2172.48 1956.93 304.71 o -5 8 -37 6010.79 6585.39 443.07 o -2 8 -37 246.90 -11.86 333.37 o -7 9 -37 269.21 292.73 595.16 o -4 9 -37 2960.96 3320.48 420.79 o 0 0 -36 20538.96 16913.29 1223.03 o -1 2 -36 144.91 22.50 232.45 o -3 3 -36 20473.14 21174.09 845.02 o 0 3 -36 85057.98 84727.76 1618.42 o -2 4 -36 6929.06 6372.92 350.79 o -4 5 -36 24516.84 24358.12 637.45 o -1 5 -36 27331.48 28450.62 770.30 o -6 6 -36 29604.91 30415.77 991.90 o -3 6 -36 19967.83 19269.42 531.58 o 0 6 -36 9072.99 8875.29 647.75 o -5 7 -36 57497.55 63113.52 1082.30 o -2 7 -36 93909.45 95563.69 1486.40 o -7 8 -36 1558.12 1849.81 370.63 o -4 8 -36 4943.94 4497.36 409.53 o -1 8 -36 27012.86 26732.85 829.92 o -6 9 -36 21415.14 22851.42 786.45 o -3 9 -36 22471.50 23473.73 731.13 o -2 3 -35 12347.93 11901.25 401.29 o -1 4 -35 3412.96 3313.12 243.44 o -3 5 -35 14.69 401.67 195.15 o -5 6 -35 6701.10 6492.31 294.97 o -2 6 -35 692.54 607.53 217.82 o -4 7 -35 7719.36 8088.55 391.23 o -1 7 -35 413.74 135.91 255.67 o -6 8 -35 761.43 658.48 257.91 o -3 8 -35 843.69 965.55 268.66 o -8 9 -35 21494.37 23974.02 1130.80 o -5 9 -35 865.87 218.84 280.95 o -2 9 -35 2538.85 2926.14 377.62 o -4 10 -35 6990.17 5019.56 765.79 o 0 1 -34 9100.80 8958.69 636.36 o -2 2 -34 12391.54 11669.98 576.18 o -1 3 -34 27898.60 26657.55 575.85 o -3 4 -34 15027.12 15529.50 448.18 o 0 4 -34 19255.94 19345.24 659.67 o -5 5 -34 102090.28 101349.91 1672.42 o -2 5 -34 3558.24 3291.82 256.25 o -4 6 -34 2576.39 2248.36 215.79 o -1 6 -34 1529.85 1267.25 239.68 o -6 7 -34 3680.64 3387.96 293.41 o -3 7 -34 35948.05 36200.96 695.51 o 0 7 -34 1041.42 474.45 389.86 o -8 8 -34 19493.62 20427.11 1010.15 o -5 8 -34 10449.96 10615.03 450.85 o -2 8 -34 12346.01 11050.02 597.45 o -7 9 -34 60869.38 63775.80 1268.29 o -4 9 -34 4427.57 4368.26 360.56 o -1 9 -34 13534.05 13034.80 749.72 o -6 10 -34 19260.90 17224.10 806.68 o -3 10 -34 1333.27 1787.26 538.41 o -1 2 -33 3774.72 3639.32 259.46 o -2 4 -33 2121.41 1889.28 219.15 o -4 5 -33 225.94 342.29 155.80 o -1 5 -33 5790.75 5647.72 282.76 o -3 6 -33 2166.29 1712.77 203.85 o -5 7 -33 646.33 284.92 193.40 o -2 7 -33 319.99 545.35 191.76 o -7 8 -33 5153.73 5874.76 460.47 o -4 8 -33 887.37 617.54 232.11 o -1 8 -33 11405.05 11971.74 479.29 o -6 9 -33 7054.64 7709.47 468.18 o -3 9 -33 12994.76 13581.17 551.86 o -8 10 -33 3451.49 5289.83 1144.43 o -5 10 -33 3759.73 3845.09 543.75 o -2 10 -33 95.49 367.85 836.31 o -1 1 -32 2507.67 2204.93 316.72 o 0 2 -32 30859.58 30492.67 1100.47 o -2 3 -32 3154.37 3119.58 227.85 o -4 4 -32 17831.29 18508.64 563.96 o -1 4 -32 4201.69 4987.98 273.50 o -3 5 -32 2255.84 2119.61 185.57 o 0 5 -32 14014.61 13112.70 548.47 o -5 6 -32 17882.31 18877.20 426.95 o -2 6 -32 24806.21 25044.25 478.92 o -7 7 -32 1086.72 1385.37 416.84 o -4 7 -32 574.81 416.51 247.10 o -1 7 -32 7660.97 7472.70 340.68 o -6 8 -32 45737.50 48517.22 858.21 o -3 8 -32 5576.05 5369.63 369.41 o 0 8 -32 955.48 832.40 353.38 o -8 9 -32 18676.24 19782.69 756.00 o -5 9 -32 1222.97 1688.37 287.64 o -2 9 -32 3105.10 2721.15 335.69 o -7 10 -32 17750.71 16520.47 813.07 o -4 10 -32 8612.97 8550.74 500.09 o -1 10 -32 2790.60 4026.69 742.82 o -1 3 -31 6648.89 6508.43 270.65 o -3 4 -31 5371.43 5618.37 257.44 o -2 5 -31 5777.91 5333.99 237.08 o -4 6 -31 1194.88 1025.03 177.71 o -1 6 -31 8153.50 7975.84 307.23 o -6 7 -31 13965.49 13569.59 439.36 o -3 7 -31 7685.31 8089.73 336.84 o -5 8 -31 7058.57 7247.03 374.95 o -2 8 -31 1644.09 1138.15 259.19 o -7 9 -31 401.96 329.09 340.76 o -4 9 -31 2173.58 2711.55 304.75 o -1 9 -31 11673.13 11132.86 454.94 o -9 10 -31 25759.07 28569.78 2021.61 o -6 10 -31 121.90 24.17 291.36 o -3 10 -31 21888.71 22187.59 720.60 o -5 11 -31 16355.74 16962.03 1505.99 o 0 0 -30 509020.53 504336.53 13673.37 o -1 2 -30 7284.50 7979.21 298.18 o -3 3 -30 25078.62 26605.26 640.85 o 0 3 -30 89303.22 87918.99 1820.32 o -2 4 -30 526986.00 532452.25 4908.07 o -4 5 -30 3366.34 2965.91 195.38 o -1 5 -30 11201.47 11366.14 350.26 o -6 6 -30 137996.47 142801.45 2146.95 o -3 6 -30 12356.84 12038.55 325.74 o 0 6 -30 110330.58 116181.98 2397.88 o -5 7 -30 16564.05 16668.55 456.91 o -2 7 -30 20684.22 20233.73 463.85 o -7 8 -30 6049.49 6171.94 444.81 o -4 8 -30 46565.80 49972.35 903.32 o -1 8 -30 24708.66 25633.88 560.66 o -9 9 -30 11580.69 10682.65 1146.22 o -6 9 -30 2462.75 2028.80 295.59 o -3 9 -30 95.17 403.34 272.52 o 0 9 -30 4192.10 3749.81 489.12 o -8 10 -30 26688.18 27086.36 814.22 o -5 10 -30 52691.13 51874.74 1116.23 o -2 10 -30 4236.62 4884.10 503.66 o -7 11 -30 301.36 470.03 886.62 o -4 11 -30 10497.71 9296.89 1267.04 o -2 3 -29 4955.06 4722.91 211.03 o -1 4 -29 43751.20 43921.65 607.89 o -3 5 -29 10837.93 10974.77 296.53 o -5 6 -29 17850.84 17608.34 393.17 o -2 6 -29 2766.22 2494.18 202.26 o -4 7 -29 3566.21 3762.21 281.46 o -1 7 -29 49043.24 51022.67 738.51 o -6 8 -29 54.87 -35.46 201.44 o -3 8 -29 19335.57 20071.08 536.49 o -8 9 -29 4611.76 4932.80 500.20 o -5 9 -29 17775.52 18174.28 591.46 o -2 9 -29 3612.40 3902.66 295.07 o -7 10 -29 12184.05 11868.65 699.55 o -4 10 -29 11014.29 10152.45 502.47 o -1 10 -29 37631.66 38004.66 954.02 o -6 11 -29 14669.41 15634.34 1028.74 o -3 11 -29 24880.30 23957.66 1908.43 o 0 1 -28 53789.52 55181.43 1238.86 o -2 2 -28 51764.39 50675.47 913.47 o -1 3 -28 14670.35 15299.82 319.81 o -3 4 -28 36001.90 36645.86 571.20 o 0 4 -28 140266.42 139445.11 1833.90 o -5 5 -28 58973.50 62550.17 1123.17 o -2 5 -28 61821.75 63177.46 781.82 o -4 6 -28 14782.35 14513.29 369.47 o -1 6 -28 3318.36 3367.45 183.50 o -6 7 -28 18822.03 19604.21 487.77 o -3 7 -28 10232.90 9982.13 344.19 o 0 7 -28 65783.58 66317.98 1361.15 o -8 8 -28 5840.71 4825.51 547.79 o -5 8 -28 12695.71 12619.80 464.05 o -2 8 -28 46223.77 47831.11 816.81 o -7 9 -28 13461.26 13764.65 556.00 o -4 9 -28 9513.38 9104.12 404.51 o -1 9 -28 7621.28 7827.92 388.21 o -9 10 -28 1875.02 2240.21 390.08 o -6 10 -28 5053.53 5487.00 411.66 o -3 10 -28 11958.09 11358.40 512.83 o 0 10 -28 74384.50 73982.76 2638.63 o -8 11 -28 2709.72 2526.23 1095.69 o -5 11 -28 262.51 228.64 380.54 o -2 11 -28 289.83 147.56 484.19 o -1 2 -27 7211.36 6875.97 219.90 o -2 4 -27 4538.27 4418.98 191.16 o -4 5 -27 12197.60 12115.93 309.01 o -1 5 -27 1348.91 1483.22 141.15 o -3 6 -27 1595.32 1490.15 163.36 o -5 7 -27 5062.74 4696.68 307.62 o -2 7 -27 912.09 1131.27 156.21 o -7 8 -27 23957.77 24431.30 727.59 o -4 8 -27 3958.86 3802.03 286.65 o -1 8 -27 2797.02 2906.80 266.24 o -6 9 -27 14724.94 13979.33 481.89 o -3 9 -27 227.43 315.87 210.80 o -8 10 -27 2691.84 2036.64 393.69 o -5 10 -27 3630.68 3786.85 335.48 o -2 10 -27 1937.27 1396.67 340.93 o -7 11 -27 4305.76 3864.00 455.99 o -4 11 -27 2106.46 2014.49 357.68 o -1 1 -26 1703.14 1650.75 201.46 o 0 2 -26 39970.75 40615.41 746.98 o -2 3 -26 72517.15 71807.59 782.07 o -4 4 -26 130530.30 133891.63 2473.87 o -1 4 -26 6761.35 7170.48 209.66 o -3 5 -26 63516.33 66215.94 797.96 o 0 5 -26 244715.53 244773.05 2980.51 o -5 6 -26 6309.56 6306.60 240.30 o -2 6 -26 23621.94 24504.32 410.89 o -7 7 -26 74811.41 81969.17 1898.16 o -4 7 -26 214222.75 216435.09 2532.53 o -1 7 -26 36692.04 37895.90 597.70 o -6 8 -26 33644.16 34275.57 825.89 o -3 8 -26 2537.52 2286.87 212.01 o 0 8 -26 21389.87 21957.16 788.49 o -8 9 -26 16072.01 16168.01 586.24 o -5 9 -26 12002.66 12226.58 446.04 o -2 9 -26 106384.05 111234.41 1390.49 o -10 10 -26 56140.59 55429.20 2782.46 o -7 10 -26 3592.60 3844.03 435.92 o -4 10 -26 16835.43 16756.93 581.14 o -1 10 -26 3803.18 4129.69 499.74 o -9 11 -26 13840.87 13399.26 1080.70 o -6 11 -26 53138.96 53663.85 1411.16 o -3 11 -26 3525.52 2333.75 459.27 o -5 12 -26 17403.70 17196.71 1362.69 o -1 3 -25 447.60 395.85 94.22 o -3 4 -25 26348.08 25884.93 419.65 o -2 5 -25 7149.87 7227.46 233.88 o -4 6 -25 2526.05 2410.61 178.84 o -1 6 -25 4297.52 4549.82 198.38 o -6 7 -25 24925.52 24682.57 523.32 o -3 7 -25 6007.14 5874.41 230.38 o -5 8 -25 4877.42 4347.45 288.43 o -2 8 -25 4410.13 4092.96 244.31 o -7 9 -25 390.81 354.65 303.94 o -4 9 -25 29359.13 29625.14 580.79 o -1 9 -25 4316.88 4477.93 332.41 o -9 10 -25 20908.03 20297.27 702.25 o -6 10 -25 4623.46 4474.94 379.70 o -3 10 -25 1499.28 2281.80 318.34 o -8 11 -25 23206.40 22992.58 1063.75 o -5 11 -25 4282.50 4152.46 395.67 o -2 11 -25 1489.11 1332.51 428.03 o -4 12 -25 6952.38 6521.41 803.35 o 0 0 -24 44304.70 47904.93 1220.82 o -1 2 -24 7015.97 7269.68 182.60 o -3 3 -24 76369.84 78169.78 1373.53 o 0 3 -24 45845.36 45095.07 736.86 o -2 4 -24 12571.45 11240.23 233.97 o -4 5 -24 35186.32 35190.37 487.40 o -1 5 -24 23350.96 24178.26 370.44 o -6 6 -24 4594.38 3958.41 296.37 o -3 6 -24 5764.35 5787.56 204.77 o 0 6 -24 3845.78 4277.85 358.77 o -5 7 -24 102583.71 104155.48 1306.78 o -2 7 -24 29660.50 29245.73 466.68 o -7 8 -24 32339.15 33789.82 775.29 o -4 8 -24 24297.73 24899.45 528.10 o -1 8 -24 1119.24 965.07 189.63 o -9 9 -24 52311.29 55459.05 1570.12 o -6 9 -24 13523.44 13458.76 425.41 o -3 9 -24 20016.02 20647.25 595.43 o 0 9 -24 26597.07 28237.81 1077.56 o -8 10 -24 3772.08 3762.05 391.29 o -5 10 -24 16258.88 15952.02 476.83 o -2 10 -24 7040.09 6783.77 586.52 o -10 11 -24 3889.60 4406.35 1101.98 o -7 11 -24 16011.55 17089.56 698.87 o -4 11 -24 10920.50 10689.19 506.13 o -1 11 -24 6186.18 5119.28 861.90 o -6 12 -24 5641.36 5912.64 648.12 o -2 3 -23 59.74 -3.08 73.38 o -1 4 -23 20700.05 19967.91 339.97 o -3 5 -23 22066.91 21481.91 323.25 o -5 6 -23 14698.48 14811.34 328.90 o -2 6 -23 2863.60 2846.96 154.29 o -4 7 -23 9575.62 9671.25 280.85 o -1 7 -23 14778.38 14813.40 351.92 o -6 8 -23 5043.44 4986.88 283.76 o -3 8 -23 26461.39 26472.01 487.74 o 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