# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' upms in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 483.36 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8646 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.7122 _cell_length_b 6.1212 _cell_length_c 17.6616 _cell_angle_alpha 90.000 _cell_angle_beta 95.470 _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 4 0 0 21293.03 17181.40 491.64 o 6 0 0 12028.74 10889.81 225.95 o 8 0 0 130247.98 113619.49 1167.78 o 10 0 0 62910.61 66710.45 584.83 o 12 0 0 46155.76 58370.47 771.04 o 1 1 0 124513.14 123167.00 856.10 o 2 1 0 49765.46 51697.68 656.37 o 3 1 0 16117.12 14846.63 306.19 o 4 1 0 114052.95 122068.33 1852.12 o 5 1 0 1038.06 2968.24 448.16 o 6 1 0 62067.05 61166.82 2890.94 o 7 1 0 26047.08 26780.08 1007.61 o 8 1 0 35047.98 37640.38 1682.06 o 9 1 0 28811.79 33583.13 2798.91 o 10 1 0 2062.55 1601.27 201.68 o 11 1 0 11604.96 11012.52 318.49 o 12 1 0 5046.37 4805.04 324.01 o 0 2 0 12236.81 12075.80 664.55 o 1 2 0 270.48 166.89 109.34 o 2 2 0 536.71 463.57 108.03 o 3 2 0 61884.99 66587.35 1466.47 o 4 2 0 777.83 710.92 68.40 o 5 2 0 94050.55 109774.76 1243.28 o 6 2 0 176.33 509.49 224.86 o 7 2 0 40991.29 45439.68 1045.68 o 8 2 0 2397.59 2856.56 365.74 o 9 2 0 13736.12 13320.37 874.60 o 10 2 0 1299.94 1048.46 286.70 o 11 2 0 2462.07 3061.66 1083.06 o 1 3 0 35489.71 36039.29 355.97 o 2 3 0 483.59 733.24 136.99 o 3 3 0 10744.38 11923.98 355.89 o 4 3 0 8614.92 9033.21 441.48 o 5 3 0 2096.52 2383.44 170.39 o 6 3 0 2163.21 2309.78 325.43 o 7 3 0 6228.72 5791.62 781.77 o 8 3 0 730.50 769.46 280.54 o 9 3 0 11879.63 32177.63 727.24 o 10 3 0 70.26 490.38 312.14 o 11 3 0 7748.10 13359.64 7101.60 o 0 4 0 454.86 1730.32 314.88 o 1 4 0 1.20 182.26 141.08 o 2 4 0 340.49 630.81 168.71 o 3 4 0 13.88 304.33 147.29 o 4 4 0 12.71 210.23 126.08 o 5 4 0 2.85 268.21 107.11 o 6 4 0 37.48 345.37 393.15 o 7 4 0 234.52 418.93 257.68 o 8 4 0 121.08 5372.16 651.91 o 9 4 0 233.39 263.39 204.51 o 10 4 0 107.02 1942.60 1100.89 o 1 5 0 366.80 481.57 173.40 o 2 5 0 2888.85 3126.95 244.32 o 3 5 0 184.04 312.14 154.36 o 4 5 0 11509.33 14443.76 1122.66 o 5 5 0 294.07 361.33 134.48 o 6 5 0 3947.87 2261.11 804.16 o 7 5 0 11.80 196.33 215.87 o 8 5 0 1900.44 2082.26 405.96 o 0 6 0 20833.47 18494.71 967.01 o 1 6 0 368.18 634.09 184.60 o 2 6 0 10236.27 9561.64 446.28 o 3 6 0 13925.33 18125.42 2178.37 o 4 6 0 1093.48 964.42 179.86 o 5 6 0 14848.60 18665.39 435.26 o 6 6 0 721.85 617.52 204.67 o 1 7 0 30779.86 28549.92 670.23 o -11 0 1 212.68 407.06 237.40 o -9 0 1 304.19 334.67 183.33 o -7 0 1 1044.64 1161.74 190.85 o -5 0 1 102.58 169.26 140.18 o -3 0 1 10.59 399.95 206.95 o -1 0 1 123.61 -7.59 27.29 o 1 0 1 227.10 316.22 108.68 o 3 0 1 40.06 66.25 120.03 o 5 0 1 9.66 192.47 118.88 o 7 0 1 44.89 115.29 128.52 o 9 0 1 66.47 116.52 164.83 o 11 0 1 30.75 340.11 282.65 o -12 1 1 3691.67 3702.10 1005.33 o -11 1 1 2922.00 4707.41 327.69 o -10 1 1 2204.70 2067.55 171.07 o -9 1 1 4521.50 4624.74 218.56 o -8 1 1 377.74 335.44 116.08 o -7 1 1 11911.25 12438.07 338.35 o -6 1 1 2510.48 2257.89 124.64 o -5 1 1 2792.07 2906.04 139.92 o -4 1 1 13044.11 11775.27 234.77 o -3 1 1 1187.24 1060.78 116.83 o -2 1 1 30296.96 29165.40 347.46 o -1 1 1 7978.20 7659.74 176.33 o 0 1 1 10034.57 9504.71 151.91 o 1 1 1 23029.34 21393.95 268.43 o 2 1 1 712.44 1761.20 182.13 o 3 1 1 5841.08 5601.48 268.42 o 4 1 1 6986.86 6803.61 229.27 o 5 1 1 5051.94 4693.94 195.37 o 6 1 1 14389.95 14887.66 595.36 o 7 1 1 185.53 295.21 105.33 o 8 1 1 6807.38 5919.68 186.03 o 9 1 1 1144.49 1597.50 281.15 o 10 1 1 3230.41 2711.34 209.21 o 11 1 1 1669.05 1487.98 200.43 o 12 1 1 1.87 312.66 155.91 o -11 2 1 14431.16 5608.85 504.39 o -10 2 1 405.74 506.40 101.65 o -9 2 1 269.67 256.13 93.47 o -8 2 1 4991.18 5124.52 159.54 o -7 2 1 10844.93 9797.70 812.17 o -6 2 1 2207.63 2136.98 103.16 o -5 2 1 44196.40 45010.80 804.60 o -4 2 1 2797.23 2731.57 128.75 o -3 2 1 134890.64 141272.78 2147.64 o -2 2 1 4581.70 4453.84 148.00 o -1 2 1 38593.82 36176.70 615.99 o 0 2 1 7193.50 6807.15 171.22 o 1 2 1 13699.53 14023.95 363.49 o 2 2 1 9277.23 9032.55 162.68 o 3 2 1 818.97 686.53 67.23 o 4 2 1 4412.77 4240.59 530.54 o 5 2 1 63952.83 84303.47 5838.03 o 6 2 1 2107.45 2095.49 241.17 o 7 2 1 48224.49 48723.32 1519.48 o 8 2 1 868.07 1003.92 314.50 o 9 2 1 37105.93 37770.21 818.13 o 10 2 1 1337.38 1212.02 297.39 o 11 2 1 5029.48 5341.67 405.65 o -11 3 1 18911.84 27800.38 1706.67 o -10 3 1 1123.93 1153.77 347.32 o -9 3 1 42854.33 46178.61 2700.86 o -8 3 1 2186.04 1931.57 280.66 o -7 3 1 91900.94 101337.48 956.55 o -6 3 1 2479.64 2099.31 190.87 o -5 3 1 15878.00 15227.63 686.27 o -4 3 1 26310.14 25571.29 782.70 o -3 3 1 4812.48 4300.15 282.89 o -2 3 1 24619.89 24152.79 428.26 o -1 3 1 64361.93 69087.73 1653.32 o 0 3 1 6814.17 6254.31 262.80 o 1 3 1 204203.44 244303.83 5182.73 o 2 3 1 4794.02 4437.53 181.46 o 3 3 1 97750.22 113878.03 884.48 o 4 3 1 20613.11 20937.44 308.70 o 5 3 1 45664.67 52239.30 8008.23 o 6 3 1 17809.08 18805.99 679.50 o 7 3 1 21.65 333.95 268.39 o 8 3 1 9449.31 9606.68 546.33 o 9 3 1 33978.34 35387.47 4649.12 o 10 3 1 6695.02 5791.89 537.35 o 11 3 1 28560.94 24269.08 1798.93 o -10 4 1 25977.44 27962.34 4648.12 o -9 4 1 322.23 494.26 311.37 o -8 4 1 49871.98 55457.66 1015.21 o -7 4 1 2936.81 2678.31 293.67 o -6 4 1 55051.50 64086.02 2563.19 o -5 4 1 18510.45 16796.01 865.44 o -4 4 1 2940.77 2424.63 159.70 o -3 4 1 33989.04 33836.71 1849.99 o -2 4 1 2573.26 2317.83 173.25 o -1 4 1 8862.40 8604.51 265.49 o 0 4 1 80712.88 74156.79 629.07 o 1 4 1 833.86 867.10 156.17 o 2 4 1 145445.83 148506.81 916.21 o 3 4 1 622.43 686.06 159.52 o 4 4 1 54562.32 58709.63 614.59 o 5 4 1 11853.68 8540.38 1016.17 o 6 4 1 13809.33 16646.32 2320.06 o 7 4 1 12441.88 11249.91 546.50 o 8 4 1 5571.96 5418.84 460.38 o 9 4 1 10221.49 10249.72 577.82 o 10 4 1 19814.63 17205.87 572.01 o -8 5 1 3420.59 4680.14 561.53 o -7 5 1 1553.21 1356.37 321.24 o -6 5 1 15796.27 14655.17 1093.03 o -5 5 1 51.36 191.84 122.57 o -4 5 1 85338.53 94659.70 2171.49 o -3 5 1 129.97 270.70 150.99 o -2 5 1 80338.92 83569.73 5407.79 o -1 5 1 691.67 470.33 154.92 o 0 5 1 16758.98 15243.54 325.83 o 1 5 1 5014.78 4965.65 439.41 o 2 5 1 1631.98 1490.12 245.13 o 3 5 1 1478.60 1231.54 188.67 o 4 5 1 39591.74 51319.38 3899.59 o 5 5 1 1021.84 759.55 133.69 o 6 5 1 46082.45 56741.18 4386.93 o 7 5 1 11.55 221.26 264.70 o 8 5 1 26897.37 31062.30 658.91 o -6 6 1 7376.87 7501.60 362.70 o -5 6 1 12233.53 15992.74 1295.16 o -4 6 1 83.39 267.11 168.29 o -3 6 1 32945.64 37431.87 654.52 o -2 6 1 3209.58 2642.41 223.44 o -1 6 1 9077.03 7595.14 317.54 o 0 6 1 16705.91 14699.20 675.84 o 1 6 1 1287.31 1101.59 201.78 o 2 6 1 24997.76 24207.54 1243.22 o 3 6 1 1432.24 1364.04 226.60 o 4 6 1 8948.73 8066.18 319.80 o 5 6 1 15521.67 18782.25 594.02 o 6 6 1 743.15 1074.60 307.67 o -1 7 1 3004.54 4736.00 378.86 o 0 7 1 13.26 471.73 164.79 o 1 7 1 11520.51 10213.53 1079.04 o -12 0 2 28.56 29.60 172.60 o -10 0 2 26806.33 29849.57 2244.75 o -8 0 2 114374.76 111635.20 3921.00 o -6 0 2 211784.91 259922.52 11168.42 o -4 0 2 38131.51 36848.67 1621.69 o -2 0 2 12893.35 11451.50 222.90 o 4 0 2 161475.42 182714.20 555.98 o 6 0 2 129777.49 120490.99 6555.91 o 8 0 2 5034.67 4996.66 305.65 o 10 0 2 16252.52 19525.85 2730.30 o 12 0 2 19948.33 21967.02 3352.95 o -12 1 2 18084.56 21752.08 1197.30 o -11 1 2 1903.95 2152.47 186.97 o -10 1 2 40610.68 47763.46 3528.03 o -9 1 2 14321.75 14627.62 624.34 o -8 1 2 5266.98 5044.24 165.16 o -7 1 2 75204.52 78158.82 3201.16 o -6 1 2 5357.78 5517.64 171.62 o -5 1 2 88506.13 94273.98 2255.18 o -4 1 2 16072.18 14519.09 292.84 o -3 1 2 10440.81 11129.42 192.33 o -2 1 2 202692.38 174304.84 107985.44 o -1 1 2 83.09 231.70 125.60 o 1 1 2 63916.32 64003.82 451.78 o 2 1 2 65259.50 72874.92 2260.01 o 3 1 2 72973.54 73511.99 538.39 o 4 1 2 2780.84 2527.89 271.82 o 5 1 2 52798.56 53821.77 1504.32 o 6 1 2 56612.55 55051.52 1856.65 o 7 1 2 39944.89 31665.64 786.54 o 8 1 2 47397.76 41848.90 430.25 o 9 1 2 21.80 157.58 113.99 o 10 1 2 38097.46 32264.60 408.06 o 11 1 2 5976.18 6301.53 509.15 o -11 2 2 24771.18 27061.33 3061.47 o -10 2 2 1146.98 1288.86 176.28 o -9 2 2 25039.70 25326.92 1454.27 o -8 2 2 5580.21 5205.07 300.85 o -7 2 2 770.22 864.38 115.92 o -6 2 2 7540.38 7514.34 171.18 o -5 2 2 4683.49 4082.97 146.45 o -4 2 2 5500.93 5548.25 192.52 o -3 2 2 114526.56 118225.32 604.92 o -2 2 2 4615.21 4708.90 181.55 o -1 2 2 156691.22 168336.36 2090.20 o 0 2 2 6236.60 6395.19 181.76 o 1 2 2 50918.29 50470.64 1030.66 o 2 2 2 17490.79 17481.98 450.59 o 3 2 2 24191.73 26126.66 542.50 o 4 2 2 9317.87 8167.30 603.13 o 5 2 2 11633.63 11775.41 1773.77 o 6 2 2 6314.73 6250.87 422.04 o 7 2 2 36382.75 42493.73 6461.77 o 8 2 2 18.63 347.11 266.64 o 9 2 2 37120.02 36252.70 1058.20 o 10 2 2 274.38 321.18 261.64 o 11 2 2 27069.67 32963.87 697.77 o -11 3 2 1184.74 948.64 316.37 o -10 3 2 2483.27 2861.60 377.06 o -9 3 2 4969.20 4286.81 308.26 o -8 3 2 955.74 937.32 129.29 o -7 3 2 18428.90 19824.63 195.45 o -6 3 2 1001.95 980.52 112.25 o -5 3 2 21307.99 20249.49 839.99 o -4 3 2 1098.58 823.58 310.12 o -3 3 2 1838.51 1915.38 167.44 o -2 3 2 7448.25 7714.87 223.48 o -1 3 2 972.90 1414.68 176.34 o 0 3 2 5477.11 5274.50 189.20 o 1 3 2 25822.33 25561.85 507.27 o 2 3 2 5639.64 5376.59 221.21 o 3 3 2 25525.02 26598.53 776.71 o 4 3 2 102.20 144.89 62.37 o 5 3 2 11603.96 13360.79 817.83 o 6 3 2 2905.93 2621.06 403.68 o 7 3 2 5753.62 5540.56 492.55 o 8 3 2 1366.87 1275.29 353.93 o 9 3 2 280.86 577.01 306.45 o 10 3 2 1784.52 2065.48 396.40 o -10 4 2 11.82 460.77 350.35 o -9 4 2 7.31 151.44 201.72 o -8 4 2 48.24 354.88 231.63 o -7 4 2 392.03 452.11 91.32 o -6 4 2 365.30 738.10 153.20 o -5 4 2 603.48 640.44 119.65 o -4 4 2 317.44 725.65 150.71 o -3 4 2 209.67 395.54 140.08 o -2 4 2 110.01 211.67 130.04 o -1 4 2 104.48 266.85 131.99 o 0 4 2 0.19 243.87 135.45 o 1 4 2 8.74 225.07 131.72 o 2 4 2 310.57 1511.52 195.83 o 3 4 2 88.63 196.54 131.44 o 4 4 2 378.59 654.27 184.92 o 5 4 2 81.04 100.40 217.79 o 6 4 2 129.24 628.14 330.07 o 7 4 2 12.82 470.87 258.51 o 8 4 2 62.03 440.34 258.57 o 9 4 2 104.27 400.60 264.34 o -8 5 2 432.05 2489.87 1827.93 o -7 5 2 23.06 174.59 95.34 o -6 5 2 132.51 236.41 124.24 o -5 5 2 24.01 284.98 130.90 o -4 5 2 2749.71 2835.55 194.58 o -3 5 2 290.14 342.75 153.66 o -2 5 2 9702.78 9426.99 404.09 o -1 5 2 69.30 319.90 150.92 o 0 5 2 5475.90 5588.46 252.42 o 1 5 2 387.72 672.78 180.56 o 2 5 2 4286.32 4512.55 238.66 o 3 5 2 209.59 441.24 167.17 o 4 5 2 13.45 167.32 146.85 o 5 5 2 42.10 114.67 81.96 o 6 5 2 3255.56 4326.19 530.55 o 7 5 2 88.41 152.45 228.59 o 8 5 2 2928.47 3963.53 406.67 o -6 6 2 11012.56 14403.19 1903.38 o -5 6 2 2059.03 2606.31 270.91 o -4 6 2 4312.82 4184.41 353.10 o -3 6 2 15883.29 14960.07 469.68 o -2 6 2 496.84 639.62 187.15 o -1 6 2 15660.93 15743.93 929.27 o 0 6 2 1214.95 1034.87 205.09 o 1 6 2 4222.96 4386.43 268.99 o 2 6 2 13342.31 12202.66 563.75 o 3 6 2 2044.46 2069.65 216.52 o 4 6 2 10074.25 12975.97 1267.99 o 5 6 2 2308.20 1704.41 423.33 o 6 6 2 3594.02 3417.78 453.63 o -1 7 2 53.06 123.75 188.15 o 0 7 2 442.76 252.53 155.55 o -11 0 3 27.43 197.43 172.18 o -9 0 3 164.23 194.24 143.11 o -7 0 3 563.53 794.91 197.53 o -5 0 3 2424.14 2248.36 231.29 o -3 0 3 662.15 656.38 197.66 o -1 0 3 538.19 618.26 316.07 o 1 0 3 0.28 151.42 199.13 o 3 0 3 110.64 343.20 204.16 o 5 0 3 394.65 492.23 159.60 o 7 0 3 33.73 190.90 180.81 o 9 0 3 0.77 167.55 196.93 o 11 0 3 59.71 318.64 241.43 o -12 1 3 587.44 712.56 169.38 o -11 1 3 46.68 273.59 133.78 o -10 1 3 8538.37 9586.12 596.57 o -9 1 3 3184.50 3166.10 173.18 o -8 1 3 10381.42 10396.22 378.39 o -7 1 3 5822.70 5940.44 186.86 o -6 1 3 1921.42 2109.17 151.63 o -5 1 3 18047.87 18757.13 446.81 o -4 1 3 1343.88 1624.28 171.48 o -3 1 3 8209.79 9282.62 256.22 o -2 1 3 10341.74 9128.85 321.40 o -1 1 3 1786.92 1987.84 167.09 o 0 1 3 26309.08 25202.85 300.12 o 1 1 3 1462.10 1524.82 147.33 o 2 1 3 18030.49 17864.56 264.12 o 3 1 3 17420.65 16780.90 482.61 o 4 1 3 17762.07 17731.69 260.15 o 5 1 3 10948.00 9799.32 497.61 o 6 1 3 81.27 102.67 74.68 o 7 1 3 8577.02 7502.71 249.13 o 8 1 3 3726.07 3613.63 189.48 o 9 1 3 1368.22 1189.12 150.16 o 10 1 3 3683.68 3095.28 391.08 o 11 1 3 82.52 221.66 116.80 o -11 2 3 15459.72 15769.45 573.88 o -10 2 3 885.94 999.59 154.67 o -9 2 3 44912.92 53104.08 2183.06 o -8 2 3 823.95 795.70 126.71 o -7 2 3 20235.57 21748.84 1154.59 o -6 2 3 8669.60 7842.13 246.10 o -5 2 3 3715.83 3937.43 192.55 o -4 2 3 8446.46 8772.42 269.23 o -3 2 3 15534.84 14810.26 282.82 o -2 2 3 9048.02 8754.41 214.17 o -1 2 3 159487.17 179210.78 820.83 o 0 2 3 256.85 3569.47 1360.93 o 1 2 3 79117.65 84728.41 405.57 o 2 2 3 5477.54 5277.65 127.79 o 3 2 3 58211.33 66720.63 1420.15 o 4 2 3 4594.60 4185.08 418.12 o 5 2 3 5806.65 6359.73 466.01 o 6 2 3 5181.05 5287.08 411.88 o 7 2 3 9267.17 8992.79 458.68 o 8 2 3 1253.32 1135.22 300.01 o 9 2 3 15563.88 15635.37 562.14 o 10 2 3 100.41 297.92 257.91 o 11 2 3 31873.51 33771.31 1393.72 o -11 3 3 3096.69 3558.05 351.27 o -10 3 3 9664.67 14532.51 1751.52 o -9 3 3 925.04 976.06 106.40 o -8 3 3 11629.63 12567.33 574.34 o -7 3 3 28341.82 31148.12 328.29 o -6 3 3 1567.84 1634.08 169.99 o -5 3 3 139050.89 148066.30 2666.16 o -4 3 3 2000.60 1070.26 244.16 o -3 3 3 83434.22 85064.94 543.52 o -2 3 3 25146.37 23713.80 325.00 o -1 3 3 26233.59 25393.25 504.50 o 0 3 3 24746.48 24111.66 764.67 o 1 3 3 6316.99 6175.96 178.78 o 2 3 3 18687.38 19359.21 704.14 o 3 3 3 75838.70 66834.77 2942.66 o 4 3 3 4595.60 4119.20 349.56 o 5 3 3 44971.89 51323.83 690.17 o 6 3 3 1814.30 1850.65 313.05 o 7 3 3 50268.63 52657.22 2647.69 o 8 3 3 2385.21 3069.24 500.70 o 9 3 3 14289.34 17386.32 674.18 o 10 3 3 6894.48 8045.27 656.89 o -10 4 3 802.62 641.65 247.61 o -9 4 3 10066.62 11647.15 592.40 o -8 4 3 10343.70 12053.94 1000.44 o -7 4 3 5135.66 6338.61 296.01 o -6 4 3 91446.57 90931.11 6193.66 o -5 4 3 2121.44 1890.73 152.56 o -4 4 3 111974.45 103239.78 5717.88 o -3 4 3 1111.56 1088.74 149.47 o -2 4 3 26868.21 28479.69 1204.76 o -1 4 3 23872.86 21459.22 354.96 o 0 4 3 15563.38 14394.99 658.64 o 1 4 3 26005.66 28329.98 1215.17 o 2 4 3 38067.13 39823.63 1893.89 o 3 4 3 23879.48 23817.26 697.07 o 4 4 3 89550.88 96333.96 1310.19 o 5 4 3 4604.33 3446.03 329.56 o 6 4 3 60977.74 66962.22 4500.67 o 7 4 3 2355.57 2113.43 368.95 o 8 4 3 46952.05 48328.97 922.30 o 9 4 3 7617.53 8372.60 564.92 o -8 5 3 30790.52 25101.17 3334.62 o -7 5 3 30.08 132.50 113.31 o -6 5 3 4919.56 5382.13 407.14 o -5 5 3 2175.51 1937.53 170.95 o -4 5 3 278.32 230.82 127.45 o -3 5 3 1007.24 727.41 156.52 o -2 5 3 37846.62 43107.56 2832.71 o -1 5 3 1835.44 1834.91 199.97 o 0 5 3 72457.40 71788.62 3250.26 o 1 5 3 534.23 583.42 164.54 o 2 5 3 78161.63 78707.05 1399.20 o 3 5 3 746.50 915.49 191.55 o 4 5 3 41043.81 39888.09 1058.64 o 5 5 3 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