# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' final in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 547.59 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.7421 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 13.3193 _cell_length_b 4.0359 _cell_length_c 10.1053 _cell_angle_alpha 90.000 _cell_angle_beta 91.271 _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 1852.24 1912.28 19.35 o 4 0 0 23157.91 23956.97 142.37 o 6 0 0 11013.82 11107.43 80.32 o 8 0 0 8587.00 9109.39 161.10 o 10 0 0 116.46 105.51 15.10 o 12 0 0 8740.71 7848.36 318.38 o 14 0 0 70649.92 69192.56 717.86 o 16 0 0 3849.71 3496.86 157.13 o 1 1 0 2732.41 2533.77 68.77 o 3 1 0 212231.59 231804.16 1435.72 o 5 1 0 2065.48 1898.18 25.92 o 7 1 0 15439.42 16594.33 332.53 o 9 1 0 4711.50 4733.18 60.33 o 11 1 0 63147.26 63877.71 1035.60 o 13 1 0 8067.92 7999.17 108.13 o 15 1 0 10829.07 11041.81 144.84 o 0 2 0 299849.47 170236.14 5910.55 o 2 2 0 1133.66 1080.37 37.65 o 4 2 0 14430.64 14830.02 190.90 o 6 2 0 6720.93 6619.03 250.22 o 8 2 0 5840.86 5942.39 80.42 o 10 2 0 44.78 75.89 25.32 o 12 2 0 6582.87 6400.90 88.97 o 14 2 0 54447.68 60279.76 824.84 o 16 2 0 3055.52 3054.38 99.99 o 1 3 0 1305.75 1183.46 62.39 o 3 3 0 87386.08 83791.86 1378.35 o 5 3 0 1072.45 962.51 26.10 o 7 3 0 9335.76 9008.30 100.55 o 9 3 0 2699.58 2593.26 59.24 o 11 3 0 35960.48 37126.59 241.07 o 13 3 0 4743.54 4779.87 119.44 o 0 4 0 105626.29 87618.88 1201.23 o 2 4 0 446.22 438.55 27.20 o 4 4 0 6559.20 6685.19 93.05 o 6 4 0 2401.03 2502.63 182.18 o 8 4 0 2467.03 2412.77 69.61 o 10 4 0 10.78 69.21 47.00 o 1 5 0 496.70 472.07 51.79 o 3 5 0 28716.21 29103.71 408.01 o 5 5 0 357.22 297.82 59.19 o 7 5 0 3690.69 3341.93 219.34 o -16 0 1 5123.78 4712.43 173.55 o -14 0 1 198.80 155.36 42.91 o -12 0 1 1249.06 1024.62 71.07 o -10 0 1 21384.66 21445.99 425.02 o -8 0 1 15499.19 15300.17 303.56 o -6 0 1 72853.31 79090.17 1080.40 o -4 0 1 5052.03 5258.89 204.54 o -2 0 1 13182.52 13871.33 646.60 o 0 0 1 824.36 795.71 16.42 o 2 0 1 19.26 59.21 11.86 o 4 0 1 7066.28 8054.08 93.66 o 6 0 1 61291.46 64415.73 580.35 o 8 0 1 68229.96 74393.55 1054.25 o 10 0 1 1792.09 1774.99 41.98 o 12 0 1 454.80 367.84 30.89 o 14 0 1 76.71 116.88 42.91 o 16 0 1 661.62 606.79 76.96 o -17 1 1 3102.48 2637.35 134.83 o -15 1 1 205.40 218.51 28.17 o -13 1 1 253.89 236.15 21.89 o -11 1 1 15924.18 15144.01 155.59 o -9 1 1 12037.99 11760.50 90.53 o -7 1 1 23333.27 22600.08 319.29 o -5 1 1 1049.23 1030.32 26.72 o -3 1 1 66846.11 69459.29 545.45 o -1 1 1 760.31 682.49 20.85 o 1 1 1 199.08 231.19 15.27 o 3 1 1 78697.11 84928.24 574.46 o 5 1 1 18053.56 19493.78 564.01 o 7 1 1 27.03 79.72 14.19 o 9 1 1 6031.47 5767.79 72.14 o 11 1 1 29477.76 30287.23 413.59 o 13 1 1 27.97 71.93 24.20 o 15 1 1 477.36 462.02 36.34 o -16 2 1 4042.00 4330.60 151.94 o -14 2 1 135.43 137.43 27.34 o -12 2 1 911.20 907.85 59.18 o -10 2 1 15761.14 15298.53 140.23 o -8 2 1 10833.88 10480.12 389.13 o -6 2 1 47606.75 48208.98 575.08 o -4 2 1 2866.62 2728.79 59.43 o -2 2 1 7052.78 7046.59 166.61 o 0 2 1 407.99 733.51 200.82 o 2 2 1 11.26 51.26 10.10 o 4 2 1 4341.89 4616.74 97.22 o 6 2 1 40098.46 40831.96 239.98 o 8 2 1 47547.97 47750.05 340.47 o 10 2 1 1438.28 1258.71 38.07 o 12 2 1 351.93 325.50 25.00 o 14 2 1 60.05 75.03 45.23 o 16 2 1 503.71 500.18 62.15 o -13 3 1 169.97 159.28 31.16 o -11 3 1 8881.61 9202.20 132.82 o -9 3 1 6226.48 6205.49 85.16 o -7 3 1 11527.17 11567.73 218.97 o -5 3 1 493.90 433.54 19.22 o -3 3 1 28907.73 29127.78 321.87 o -1 3 1 233.12 209.18 13.57 o 1 3 1 133.15 137.91 11.49 o 3 3 1 33721.69 33988.69 428.96 o 5 3 1 8208.33 8001.46 150.46 o 7 3 1 18.86 51.35 24.56 o 9 3 1 3144.58 3158.46 77.68 o 11 3 1 16872.93 17819.30 219.34 o 13 3 1 15.18 35.17 22.73 o -10 4 1 7320.48 8092.96 233.64 o -8 4 1 4529.07 4297.94 121.90 o -6 4 1 19057.99 19283.04 468.71 o -4 4 1 863.24 855.86 40.02 o -2 4 1 2418.05 2238.96 80.25 o 0 4 1 125.14 123.02 22.79 o 2 4 1 4.27 11.29 13.47 o 4 4 1 1934.63 1785.77 49.34 o 6 4 1 15866.38 16671.32 227.79 o 8 4 1 20334.07 21360.66 187.09 o 10 4 1 713.29 599.52 60.45 o -5 5 1 176.41 205.94 35.58 o -3 5 1 9987.68 9436.00 231.17 o 1 5 1 93.24 86.95 32.16 o 3 5 1 11003.51 10761.10 239.47 o -16 0 2 646.51 737.02 81.40 o -14 0 2 6959.85 6695.26 185.65 o -12 0 2 190.92 169.37 28.42 o -10 0 2 26552.42 26766.37 274.07 o -8 0 2 114784.02 123175.98 1378.11 o -6 0 2 30150.72 34045.25 669.96 o -4 0 2 16.50 52.64 17.58 o -2 0 2 4316.96 4525.94 41.77 o 0 0 2 2131.87 2315.12 50.29 o 2 0 2 57976.45 62548.98 1059.56 o 4 0 2 48006.36 52663.38 1146.08 o 6 0 2 73282.30 78913.59 1088.31 o 8 0 2 54930.93 57525.16 749.09 o 10 0 2 1737.95 1434.85 117.77 o 12 0 2 946.89 935.72 47.26 o 14 0 2 1029.24 888.19 85.86 o 16 0 2 13002.73 12241.35 314.19 o -17 1 2 2484.11 2519.54 131.83 o -15 1 2 217.44 146.89 31.90 o -13 1 2 22734.34 23232.37 406.69 o -11 1 2 37825.07 38687.70 525.29 o -9 1 2 13053.11 13364.14 226.97 o -7 1 2 3884.02 4039.18 77.74 o -5 1 2 60948.38 62163.36 529.20 o -3 1 2 6213.85 6295.51 60.27 o -1 1 2 3483.17 3537.30 41.71 o 1 1 2 74306.30 77934.29 1269.61 o 3 1 2 31389.41 34483.83 539.79 o 5 1 2 107805.11 116012.77 1378.83 o 7 1 2 7400.05 7242.50 162.89 o 9 1 2 17208.80 18971.91 331.83 o 11 1 2 1393.85 1291.06 49.10 o 13 1 2 412.28 355.49 30.15 o 15 1 2 4571.35 4276.10 177.95 o -16 2 2 522.89 510.51 44.39 o -14 2 2 5387.14 5653.88 88.07 o -12 2 2 125.70 102.40 18.96 o -10 2 2 19627.49 20579.97 149.22 o -8 2 2 79734.57 84516.82 1073.39 o -6 2 2 20051.62 20595.91 286.82 o -4 2 2 15.50 55.32 18.52 o -2 2 2 2716.29 2518.01 67.45 o 0 2 2 988.20 958.64 18.45 o 2 2 2 31803.02 32399.54 265.02 o 4 2 2 30252.49 31208.64 349.94 o 6 2 2 48158.12 52507.84 930.88 o 8 2 2 38622.46 41236.22 286.87 o 10 2 2 1354.95 1112.37 55.14 o 12 2 2 806.16 791.04 51.27 o 14 2 2 799.35 775.29 47.12 o -13 3 2 13799.19 15290.72 183.10 o -11 3 2 21316.34 22460.49 596.01 o -9 3 2 6971.52 6793.16 131.03 o -7 3 2 2179.09 2124.32 87.68 o -5 3 2 27769.97 29147.05 619.46 o -3 3 2 2649.88 2633.24 83.08 o -1 3 2 959.85 930.22 23.13 o 1 3 2 32863.73 34169.62 456.52 o 3 3 2 13280.97 12771.34 523.93 o 5 3 2 50383.50 51617.21 288.63 o 7 3 2 3901.44 3679.79 65.24 o 9 3 2 8762.64 9021.36 187.14 o 11 3 2 808.60 785.39 68.15 o 13 3 2 262.26 256.13 30.02 o -10 4 2 9093.17 9913.50 217.56 o -8 4 2 33573.39 35872.43 418.69 o -6 4 2 8410.24 8376.61 196.28 o -4 4 2 42.27 39.52 17.57 o -2 4 2 1401.60 1314.26 39.67 o 0 4 2 297.09 243.59 23.91 o 2 4 2 10494.50 10481.35 172.65 o 4 4 2 12079.93 13389.65 407.04 o 6 4 2 19000.45 19682.35 391.96 o 8 4 2 16779.87 17424.04 279.56 o 10 4 2 624.84 591.98 38.81 o -5 5 2 9234.30 8854.29 182.79 o -3 5 2 969.41 784.01 56.17 o -1 5 2 234.67 296.60 87.30 o 1 5 2 11495.51 10794.01 453.76 o 3 5 2 4341.06 4032.54 242.40 o 5 5 2 17652.07 18578.63 417.70 o -16 0 3 30062.45 28554.34 424.88 o -14 0 3 10246.27 9944.15 227.63 o -12 0 3 7295.25 7502.14 310.60 o -10 0 3 1767.27 1754.70 43.43 o -8 0 3 17786.18 18853.40 270.11 o -6 0 3 10477.31 10740.11 88.31 o -4 0 3 13727.86 15212.09 156.37 o -2 0 3 246633.80 249725.06 892.28 o 0 0 3 19590.91 20492.95 300.20 o 2 0 3 69844.92 68157.94 1263.64 o 4 0 3 4692.66 5051.83 242.79 o 6 0 3 19540.68 20273.27 442.69 o 8 0 3 3446.90 3202.19 170.73 o 10 0 3 27806.79 29354.13 495.44 o 12 0 3 45061.92 48330.35 931.55 o 14 0 3 396.15 323.68 39.60 o 16 0 3 20806.01 22427.02 458.82 o -17 1 3 7076.40 6115.63 185.55 o -15 1 3 67.16 116.55 31.59 o -13 1 3 8893.90 8601.90 202.34 o -11 1 3 4366.82 4379.05 75.53 o -9 1 3 19638.23 19539.65 338.62 o -7 1 3 9962.44 10283.54 111.17 o -5 1 3 162806.02 166787.31 1717.53 o -3 1 3 5110.22 4823.21 88.89 o -1 1 3 36362.49 38753.13 266.44 o 1 1 3 38990.42 39095.76 442.40 o 3 1 3 6713.92 6967.06 135.17 o 5 1 3 13462.76 13116.24 506.62 o 7 1 3 20005.95 20731.71 416.85 o 9 1 3 76472.09 82008.23 1151.78 o 11 1 3 7042.11 7002.26 102.54 o 13 1 3 33702.60 34683.09 896.24 o 15 1 3 2759.31 2698.30 132.80 o 17 1 3 23.63 31.07 44.38 o -16 2 3 23832.48 26209.96 430.82 o -14 2 3 7960.95 8921.27 134.43 o -12 2 3 5701.09 5903.77 99.79 o -10 2 3 1263.87 1167.22 35.54 o -8 2 3 12649.53 12205.60 206.31 o -6 2 3 7269.08 7099.26 389.43 o -4 2 3 8602.44 8329.80 69.24 o -2 2 3 148950.55 148136.20 518.65 o 0 2 3 11419.19 11321.53 333.36 o 2 2 3 43120.02 43837.78 960.98 o 4 2 3 3109.05 3080.65 45.01 o 6 2 3 13680.90 14287.32 310.30 o 8 2 3 2362.51 2114.51 76.57 o 10 2 3 20319.06 20168.64 256.75 o 12 2 3 34175.66 36351.33 327.45 o 14 2 3 312.05 310.90 35.09 o -13 3 3 5446.47 5720.49 113.44 o -11 3 3 2534.88 2564.19 95.63 o -9 3 3 11503.55 11766.55 141.89 o -7 3 3 4932.50 4734.77 144.00 o -5 3 3 80616.30 81869.38 600.63 o -3 3 3 2201.66 2095.17 44.15 o -1 3 3 16463.19 17088.36 292.18 o 1 3 3 17029.34 17568.51 210.48 o 3 3 3 2931.27 2970.14 49.97 o 5 3 3 7478.72 7131.80 259.36 o 7 3 3 10301.47 9760.06 159.22 o 9 3 3 42888.50 46048.05 658.09 o 11 3 3 4084.47 4244.61 134.35 o 13 3 3 20512.88 23127.64 915.67 o -10 4 3 534.69 512.11 40.05 o -8 4 3 5495.76 5595.96 194.73 o -6 4 3 3182.25 3281.19 173.28 o -4 4 3 3194.07 3379.76 73.55 o -2 4 3 57321.40 60487.05 809.83 o 0 4 3 4030.74 3949.64 105.74 o 2 4 3 17925.94 17637.41 229.06 o 4 4 3 1294.26 1152.98 63.08 o 6 4 3 5979.43 5930.22 153.81 o 8 4 3 941.96 987.19 48.90 o 10 4 3 9328.08 10255.43 154.05 o -5 5 3 28631.34 29452.11 436.27 o -3 5 3 761.52 800.56 79.18 o -1 5 3 5710.52 5879.71 146.82 o 1 5 3 5740.86 6038.97 221.79 o 3 5 3 946.86 915.71 65.34 o -16 0 4 6309.97 6051.85 184.02 o -14 0 4 1275.82 1085.20 78.47 o -12 0 4 15185.46 14497.26 289.62 o -10 0 4 1918.70 1765.35 61.52 o -8 0 4 19944.12 18776.44 653.64 o -6 0 4 20137.02 21062.24 140.66 o -4 0 4 1028.07 998.94 48.03 o -2 0 4 38105.98 38870.81 374.44 o 0 0 4 16705.43 17193.23 178.59 o 2 0 4 9140.40 8548.80 139.82 o 4 0 4 27669.42 30706.57 488.00 o 6 0 4 40688.14 42133.97 1309.36 o 8 0 4 5782.03 6078.58 459.96 o 10 0 4 3018.09 2780.76 132.68 o 12 0 4 7163.05 7312.59 141.36 o 14 0 4 6874.43 6964.73 214.56 o 16 0 4 177.46 153.88 59.18 o -15 1 4 2355.10 2280.07 86.93 o -13 1 4 13698.06 14025.95 518.74 o -11 1 4 2302.83 2168.47 69.69 o -9 1 4 14854.85 14396.52 186.32 o -7 1 4 3815.79 3448.46 112.39 o -5 1 4 2506.72 2904.21 245.99 o -3 1 4 34107.83 34173.05 571.49 o -1 1 4 6704.70 6737.70 109.97 o 1 1 4 77139.01 80351.60 620.53 o 3 1 4 8250.89 8405.49 99.47 o 5 1 4 1475.28 1576.88 33.09 o 7 1 4 2618.61 2518.40 62.81 o 9 1 4 5196.80 4979.93 124.28 o 11 1 4 15928.53 15772.52 293.23 o 13 1 4 1997.43 2071.73 78.47 o 15 1 4 11823.04 11870.35 245.40 o -14 2 4 1004.12 923.59 46.64 o -12 2 4 11543.75 12401.23 231.23 o -10 2 4 1326.96 1196.17 44.33 o -8 2 4 14673.88 14955.19 215.19 o -6 2 4 13042.63 12915.06 220.33 o -4 2 4 752.39 693.17 45.62 o -2 2 4 23795.24 25017.28 444.13 o 0 2 4 10264.41 10434.99 137.76 o 2 2 4 5630.79 5674.10 95.63 o 4 2 4 17534.80 18394.30 232.32 o 6 2 4 28909.36 30814.90 475.68 o 8 2 4 3821.26 3847.59 58.79 o 10 2 4 2226.92 2082.98 70.59 o 12 2 4 5426.70 5629.48 135.79 o 14 2 4 5292.97 5363.87 124.67 o -13 3 4 8122.66 8885.85 167.79 o -11 3 4 1355.44 1272.33 52.52 o -9 3 4 7883.91 7960.79 225.38 o -7 3 4 2259.02 2133.41 74.63 o -5 3 4 1527.39 1556.10 41.49 o -3 3 4 15453.94 15626.89 198.68 o -1 3 4 3163.74 3074.23 54.80 o 1 3 4 34863.77 34633.16 353.78 o 3 3 4 4263.41 4321.52 145.83 o 5 3 4 543.06 485.43 29.40 o 7 3 4 1183.19 1160.87 212.55 o 9 3 4 3026.04 2833.46 61.02 o 11 3 4 9100.18 9175.66 192.20 o 13 3 4 1302.86 1400.45 102.15 o -8 4 4 6745.40 6591.38 194.44 o -6 4 4 5042.01 4896.17 97.64 o -4 4 4 312.52 256.93 23.76 o -2 4 4 8822.82 8372.00 103.45 o 0 4 4 3845.27 3652.24 82.52 o 2 4 4 2177.04 1957.43 85.91 o 4 4 4 6485.10 6990.82 247.81 o 6 4 4 12685.44 13507.10 206.21 o 8 4 4 1558.13 1436.45 58.14 o -1 5 4 1223.23 1105.81 84.38 o 1 5 4 11582.08 12528.52 282.64 o -16 0 5 5824.13 5661.40 182.48 o -14 0 5 588.26 582.37 57.72 o -12 0 5 22540.63 22964.81 253.84 o -10 0 5 39430.41 41880.59 1040.76 o -8 0 5 6174.57 6643.82 189.43 o -6 0 5 8141.69 8617.81 202.20 o -4 0 5 52687.42 53187.95 777.46 o -2 0 5 1661.05 1610.01 38.89 o 0 0 5 60242.64 62309.37 395.61 o 2 0 5 61449.59 60055.54 343.01 o 4 0 5 23299.50 23350.03 159.94 o 6 0 5 19197.16 19151.41 351.44 o 8 0 5 9785.89 10117.89 172.83 o 10 0 5 19002.23 20460.40 562.24 o 12 0 5 1488.33 1327.29 83.66 o 14 0 5 27897.03 30263.27 349.00 o -15 1 5 24011.67 25395.02 732.70 o -13 1 5 28051.60 30446.09 306.41 o -11 1 5 9143.42 9084.54 147.93 o -9 1 5 12643.10 12788.30 102.70 o -7 1 5 636.00 718.62 114.30 o -5 1 5 0.58 27.49 11.78 o -3 1 5 900.69 743.09 29.93 o -1 1 5 94086.09 94839.38 2517.15 o 1 1 5 27084.39 28871.89 282.84 o 3 1 5 85674.09 90656.41 648.83 o 5 1 5 27170.80 27581.22 244.81 o 7 1 5 722.57 711.59 26.74 o 9 1 5 690.15 777.73 85.67 o 11 1 5 1838.38 1807.23 53.05 o 13 1 5 10897.22 10956.72 166.07 o 15 1 5 42.90 39.35 31.48 o -14 2 5 465.11 415.62 36.90 o -12 2 5 17292.50 17959.15 683.82 o -10 2 5 29454.33 28342.83 629.56 o -8 2 5 4742.67 4690.84 74.14 o -6 2 5 6075.87 5831.61 169.47 o -4 2 5 36988.43 38080.59 333.93 o -2 2 5 1186.98 1071.70 26.18 o 0 2 5 39919.95 42516.68 698.26 o 2 2 5 41084.10 42455.32 524.43 o 4 2 5 16056.92 16585.98 187.33 o 6 2 5 14025.06 14067.96 120.89 o 8 2 5 7271.48 7267.75 191.69 o 10 2 5 14602.62 14576.74 230.13 o 12 2 5 1133.99 1113.23 62.46 o 14 2 5 21971.19 21307.80 376.14 o -11 3 5 5550.35 5875.82 339.36 o -9 3 5 7259.97 7138.21 113.09 o -7 3 5 292.22 223.68 22.43 o -5 3 5 5.64 54.92 15.40 o -3 3 5 329.47 289.08 21.94 o -1 3 5 47138.99 48048.59 712.88 o 1 3 5 13814.04 14736.36 435.79 o 3 3 5 44488.57 50744.70 751.36 o 5 3 5 14156.73 14835.08 280.39 o 7 3 5 510.39 527.06 36.56 o 9 3 5 361.51 326.44 31.55 o 11 3 5 1103.15 1092.34 93.48 o -8 4 5 2323.44 2291.32 72.45 o -6 4 5 2834.45 2983.54 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