# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 623.40 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8337 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 11.5586 _cell_length_b 7.4859 _cell_length_c 18.5798 _cell_angle_alpha 90.000 _cell_angle_beta 106.450 _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 0 374.79 587.07 49.11 o 4 0 0 42784.57 40572.79 1570.43 o 6 0 0 54292.52 49393.75 2352.35 o 8 0 0 35026.07 35008.20 905.23 o 10 0 0 215.42 288.11 128.42 o 12 0 0 2359.50 2014.74 343.70 o 1 1 0 53130.91 55567.25 2030.25 o 2 1 0 49605.95 49867.91 2046.10 o 3 1 0 287864.94 291104.75 8463.21 o 4 1 0 66454.61 71125.71 2335.45 o 5 1 0 48517.70 47630.88 1859.28 o 6 1 0 13407.05 11040.94 1258.26 o 7 1 0 10015.62 9246.70 393.01 o 8 1 0 2202.82 2320.88 115.12 o 9 1 0 14654.22 14228.34 399.16 o 10 1 0 10009.42 10889.41 323.44 o 11 1 0 10565.54 9968.85 339.74 o 12 1 0 17999.40 18609.68 562.84 o 13 1 0 583.16 438.44 104.98 o 0 2 0 15117.93 19172.15 757.20 o 1 2 0 9228.05 11443.21 325.57 o 2 2 0 302537.66 308182.84 8256.67 o 3 2 0 662.47 766.39 58.39 o 4 2 0 9244.02 10696.90 566.89 o 5 2 0 13400.34 13347.63 627.62 o 6 2 0 46874.41 48125.66 2548.98 o 7 2 0 352.05 329.85 92.33 o 8 2 0 13236.31 12040.79 310.34 o 9 2 0 2232.02 2210.03 156.09 o 10 2 0 13303.77 12645.05 391.01 o 11 2 0 2269.62 2240.02 139.86 o 12 2 0 10854.23 11461.32 733.87 o 1 3 0 134414.80 143546.66 3863.08 o 2 3 0 7823.38 8543.90 257.05 o 3 3 0 11609.44 11111.54 421.64 o 4 3 0 41290.12 42825.35 1428.10 o 5 3 0 54183.46 55733.34 2891.91 o 6 3 0 15903.97 15031.84 1953.72 o 7 3 0 42069.81 43775.23 1110.05 o 8 3 0 14061.04 13915.56 497.36 o 9 3 0 5042.29 4776.74 257.38 o 10 3 0 9784.08 9712.18 369.48 o 11 3 0 275.65 249.39 102.05 o 12 3 0 5755.16 5794.55 251.45 o 0 4 0 183198.28 169727.58 9813.84 o 1 4 0 45478.31 44666.66 1248.55 o 2 4 0 2817.53 3005.47 126.50 o 3 4 0 29.53 95.82 56.79 o 4 4 0 88971.60 90560.98 4172.18 o 5 4 0 5309.99 5246.23 385.68 o 6 4 0 4104.71 3950.96 169.07 o 7 4 0 4546.00 4346.11 231.83 o 8 4 0 17085.74 17510.22 597.06 o 9 4 0 4533.25 4657.54 249.32 o 10 4 0 19093.30 19066.73 616.70 o 11 4 0 4994.05 4656.25 202.23 o 1 5 0 10168.10 8927.88 501.93 o 2 5 0 409.80 497.99 110.03 o 3 5 0 92866.23 86830.19 2327.63 o 4 5 0 104.48 46.80 70.51 o 5 5 0 10889.06 11021.34 444.47 o 6 5 0 23255.61 23649.47 714.70 o 7 5 0 8758.04 8203.18 415.19 o 8 5 0 24668.09 25331.50 899.06 o 9 5 0 7854.99 7315.99 354.46 o 10 5 0 7539.90 8327.97 357.54 o 11 5 0 9909.56 10941.14 708.88 o 0 6 0 27010.42 25173.38 845.84 o 1 6 0 3722.60 3635.30 171.86 o 2 6 0 49021.27 45971.56 1519.21 o 3 6 0 2696.12 2532.89 179.59 o 4 6 0 1723.32 1672.46 154.28 o 5 6 0 389.54 669.93 128.98 o 6 6 0 46178.68 52055.84 1540.90 o 7 6 0 107.16 170.79 121.04 o 8 6 0 8354.38 8792.43 361.00 o 9 6 0 65.83 198.21 135.64 o 1 7 0 11616.26 11113.51 432.07 o 2 7 0 1231.93 1374.72 131.98 o 3 7 0 7725.73 8097.79 350.53 o 4 7 0 397.17 576.36 139.59 o 5 7 0 20617.47 22232.97 1261.74 o 6 7 0 9623.93 10291.86 904.57 o 7 7 0 1764.92 2366.80 177.28 o 8 7 0 13675.31 15671.66 1218.54 o 0 8 0 9562.30 8651.49 836.09 o 1 8 0 1556.84 1761.79 157.40 o 2 8 0 2678.87 2770.97 189.23 o 3 8 0 2368.92 2446.84 189.57 o 4 8 0 27739.21 30402.31 1173.11 o 5 8 0 2245.69 2255.46 258.70 o 6 8 0 107.16 0.28 126.56 o -13 0 1 453.54 618.13 122.60 o -11 0 1 135.98 12.60 144.70 o -9 0 1 22576.84 23617.74 784.14 o -7 0 1 81166.32 83183.34 3878.00 o -5 0 1 134037.19 122831.97 5636.46 o -3 0 1 16560.92 15855.55 773.53 o 1 0 1 21374.28 22186.06 843.20 o 3 0 1 472.37 571.02 112.55 o 5 0 1 5963.41 6734.49 411.81 o 7 0 1 60864.05 55840.46 2671.37 o 9 0 1 50627.39 51524.93 1533.21 o 11 0 1 20290.66 21366.38 669.00 o -13 1 1 35.90 73.75 92.91 o -12 1 1 176.33 240.76 116.30 o -11 1 1 2162.17 2083.26 135.02 o -10 1 1 3430.95 3545.91 186.09 o -9 1 1 12102.39 11973.02 327.11 o -8 1 1 1929.00 1834.66 112.42 o -7 1 1 4775.92 4965.40 467.33 o -6 1 1 4732.82 4291.93 225.02 o -5 1 1 37392.25 40780.58 1366.61 o -4 1 1 6995.77 8743.20 298.17 o -3 1 1 137974.59 138291.64 3958.43 o -2 1 1 4921.72 5164.57 157.20 o -1 1 1 96066.83 100745.27 2697.32 o 0 1 1 6.14 -8.99 19.78 o 1 1 1 20284.74 20716.09 580.33 o 2 1 1 5664.84 6210.59 336.00 o 3 1 1 2265.43 1674.92 86.78 o 4 1 1 3519.27 3896.24 170.09 o 5 1 1 34291.61 33635.16 1033.22 o 6 1 1 1313.79 1217.23 131.95 o 7 1 1 32021.41 32423.69 1130.82 o 8 1 1 4090.75 4077.33 153.84 o 9 1 1 2548.56 2958.10 157.24 o 10 1 1 3368.09 3257.13 176.93 o 11 1 1 5257.14 5463.86 212.73 o 12 1 1 529.57 570.51 101.79 o -13 2 1 2530.05 2278.91 169.32 o -12 2 1 973.45 977.44 102.56 o -11 2 1 3059.77 2905.78 168.19 o -10 2 1 6338.68 6192.35 240.04 o -9 2 1 3752.69 3510.94 187.77 o -8 2 1 3743.09 3898.86 159.89 o -7 2 1 45006.91 47660.47 1849.41 o -6 2 1 12553.44 13098.22 516.64 o -5 2 1 78484.28 73529.16 3870.04 o -4 2 1 10286.52 9993.90 353.52 o -3 2 1 25525.20 25784.52 712.01 o -2 2 1 4794.81 5283.85 165.91 o -1 2 1 2973.88 3343.48 109.78 o 0 2 1 49489.14 54867.61 1486.34 o 1 2 1 3809.64 3865.32 122.69 o 2 2 1 2413.78 2931.28 188.37 o 3 2 1 21.73 75.89 33.86 o 4 2 1 5832.78 5755.31 219.31 o 5 2 1 16702.52 15010.32 500.74 o 6 2 1 2814.12 3290.81 368.18 o 7 2 1 3814.47 3343.82 160.06 o 8 2 1 1870.45 1759.10 137.61 o 9 2 1 32335.37 31761.20 921.25 o 10 2 1 10432.65 10572.23 372.32 o 11 2 1 20811.85 22170.71 697.50 o 12 2 1 248.69 308.30 107.03 o -12 3 1 2385.67 2188.05 148.01 o -11 3 1 3496.25 3490.22 253.52 o -10 3 1 845.59 867.31 134.95 o -9 3 1 3023.39 2950.91 259.91 o -8 3 1 13598.03 13424.36 513.78 o -7 3 1 2830.18 2906.74 155.22 o -6 3 1 4937.78 4424.09 578.47 o -5 3 1 12340.89 12704.22 485.84 o -4 3 1 34770.04 37441.37 1255.50 o -3 3 1 31259.38 31650.23 1064.61 o -2 3 1 34947.38 37664.50 1037.17 o -1 3 1 52515.43 55009.45 1498.49 o 0 3 1 950.03 1199.83 75.32 o 1 3 1 39908.41 43322.98 1184.81 o 2 3 1 4433.11 4875.24 159.38 o 3 3 1 41276.07 42878.84 1277.81 o 4 3 1 3208.38 3768.12 162.86 o 5 3 1 9886.25 8671.61 409.12 o 6 3 1 19428.28 20686.39 591.30 o 7 3 1 5361.82 5390.88 212.15 o 8 3 1 5926.31 5958.52 343.26 o 9 3 1 742.64 809.86 136.39 o 10 3 1 943.77 936.47 141.04 o 11 3 1 2684.62 2834.45 281.97 o 12 3 1 4104.37 4108.75 276.80 o -12 4 1 1175.60 1518.43 216.08 o -11 4 1 6278.83 6103.83 363.31 o -10 4 1 424.45 172.34 109.18 o -9 4 1 22774.09 23295.39 1195.17 o -8 4 1 3402.97 3489.79 337.29 o -7 4 1 10535.64 10575.93 510.41 o -6 4 1 26650.08 25955.62 860.99 o -5 4 1 4378.28 4176.87 217.95 o -4 4 1 8279.60 8617.78 716.35 o -3 4 1 22554.10 21542.46 804.20 o -2 4 1 4773.20 4730.17 177.94 o -1 4 1 3648.18 4263.13 162.29 o 0 4 1 12036.91 12392.75 422.78 o 1 4 1 234.90 282.88 56.05 o 2 4 1 2445.36 2477.72 143.82 o 3 4 1 12684.70 12685.07 551.83 o 4 4 1 7390.77 7569.71 403.20 o 5 4 1 8223.15 7871.57 221.77 o 6 4 1 1123.47 1106.83 90.81 o 7 4 1 23776.45 23046.46 826.44 o 8 4 1 6813.55 6464.84 421.94 o 9 4 1 8121.75 8135.94 706.87 o 10 4 1 10592.08 9894.82 604.67 o 11 4 1 3063.63 3361.36 208.53 o -11 5 1 1601.72 1772.84 217.34 o -10 5 1 844.10 858.93 131.85 o -9 5 1 1903.87 2112.17 193.52 o -8 5 1 2763.05 2489.51 178.88 o -7 5 1 1452.06 1674.54 191.01 o -6 5 1 79.72 58.86 118.14 o -5 5 1 745.86 791.43 108.00 o -4 5 1 13968.66 14171.03 547.78 o -3 5 1 1224.84 1193.17 114.38 o -2 5 1 10010.37 9193.40 332.00 o -1 5 1 12260.02 10685.03 515.43 o 0 5 1 8087.36 7706.21 442.97 o 1 5 1 60500.47 53319.95 3792.08 o 2 5 1 5296.14 5061.35 184.33 o 3 5 1 25392.90 24996.71 658.95 o 4 5 1 341.40 390.03 64.93 o 5 5 1 4722.72 4691.73 337.24 o 6 5 1 6850.13 6462.43 313.98 o 7 5 1 80.82 173.65 122.41 o 8 5 1 5476.06 5523.54 302.66 o 9 5 1 484.38 421.28 121.29 o 10 5 1 642.39 798.97 110.70 o -10 6 1 11.56 50.12 147.42 o -9 6 1 6386.45 6949.02 405.40 o -8 6 1 2992.66 3106.18 267.01 o -7 6 1 1812.72 2190.96 264.40 o -6 6 1 4927.00 5132.59 278.08 o -5 6 1 1482.69 1443.46 154.33 o -4 6 1 3553.13 3129.26 200.32 o -3 6 1 925.69 1071.75 122.54 o -2 6 1 1014.87 1081.87 118.01 o -1 6 1 22555.42 21694.72 604.09 o 0 6 1 960.31 867.75 76.07 o 1 6 1 2071.65 1785.50 121.22 o 2 6 1 197.70 281.01 81.59 o 3 6 1 4730.64 4836.74 244.93 o 4 6 1 142.79 119.88 100.31 o 5 6 1 34493.16 33898.88 1234.40 o 6 6 1 4.44 108.88 106.95 o 7 6 1 6325.57 7047.19 334.10 o 8 6 1 822.95 960.56 124.30 o 9 6 1 188.80 171.56 124.60 o -8 7 1 2.36 46.07 91.63 o -7 7 1 6007.53 6208.88 330.80 o -6 7 1 449.90 451.99 139.83 o -5 7 1 602.91 726.16 178.31 o -4 7 1 686.54 736.16 141.41 o -3 7 1 417.67 485.36 117.73 o -2 7 1 6390.37 5889.13 280.60 o -1 7 1 3292.81 3214.98 197.05 o 0 7 1 236.19 350.33 91.95 o 1 7 1 19357.45 19627.44 694.98 o 2 7 1 5979.64 5851.74 271.72 o 3 7 1 28380.70 28513.39 1053.76 o 4 7 1 2028.92 2084.05 326.39 o 5 7 1 2309.68 2357.16 206.03 o 6 7 1 868.06 826.45 163.46 o 7 7 1 3072.20 3373.38 238.59 o 8 7 1 56.79 376.13 187.86 o -6 8 1 53.61 -29.33 120.25 o -5 8 1 486.98 321.22 154.76 o -4 8 1 250.25 123.93 163.69 o -3 8 1 4670.39 4964.32 333.52 o -2 8 1 792.83 901.94 133.58 o -1 8 1 5812.15 7015.22 430.28 o 0 8 1 2460.47 2473.74 321.57 o 1 8 1 2039.38 2003.90 158.60 o 2 8 1 134.50 105.21 98.51 o 3 8 1 6965.55 7026.65 320.11 o 4 8 1 3731.22 3853.25 243.63 o 5 8 1 5239.51 5800.87 332.55 o -12 0 2 3105.88 2718.85 217.56 o -10 0 2 66042.50 68951.15 2603.25 o -8 0 2 37515.26 39258.72 1195.55 o -6 0 2 1609.27 1680.05 197.54 o -4 0 2 191697.53 188847.98 7191.98 o -2 0 2 21123.57 22979.44 914.75 o 0 0 2 166086.16 167130.41 10380.63 o 2 0 2 143.57 229.70 34.64 o 4 0 2 260804.14 266822.41 12091.69 o 6 0 2 391.96 910.48 192.91 o 8 0 2 32940.25 31735.48 833.81 o 10 0 2 45801.92 47285.72 1419.00 o 12 0 2 6049.16 6645.72 283.07 o -13 1 2 10776.92 10100.04 345.30 o -12 1 2 2550.09 2419.55 164.35 o -11 1 2 9592.07 9349.14 293.70 o -10 1 2 39873.49 40629.85 1015.02 o -9 1 2 3714.51 3494.25 210.62 o -8 1 2 69073.02 69448.30 1428.47 o -7 1 2 37952.77 37831.64 1487.28 o -6 1 2 29110.78 28697.41 1106.96 o -5 1 2 70439.98 77071.30 2533.64 o -4 1 2 1090.73 712.54 66.50 o -3 1 2 73732.63 74501.09 2012.86 o -2 1 2 10171.64 10076.69 286.80 o -1 1 2 68478.45 75178.27 2220.64 o 0 1 2 23327.97 24571.08 734.45 o 1 1 2 60436.03 63063.94 1694.82 o 2 1 2 5635.96 5641.18 254.48 o 3 1 2 65300.99 65008.11 1990.91 o 4 1 2 5147.10 5592.63 204.97 o 5 1 2 55787.96 53622.26 1777.58 o 6 1 2 63651.79 60745.92 2017.78 o 7 1 2 39742.82 36982.75 1066.93 o 8 1 2 51289.01 47218.66 898.47 o 9 1 2 16866.60 16273.95 427.41 o 10 1 2 7604.37 7919.95 246.56 o 11 1 2 11602.21 11675.17 348.43 o 12 1 2 638.89 701.00 117.11 o -13 2 2 2933.80 2556.02 165.69 o -12 2 2 41663.83 42469.84 1335.49 o -11 2 2 6423.55 6807.41 300.16 o -10 2 2 107.37 245.71 108.51 o -9 2 2 122.92 194.02 111.15 o -8 2 2 15483.13 14459.37 383.30 o -7 2 2 15672.27 16453.53 711.03 o -6 2 2 106653.97 115924.46 3805.61 o -5 2 2 9559.80 10975.24 426.45 o -4 2 2 418.94 430.23 62.72 o -3 2 2 6121.51 6852.87 210.81 o -2 2 2 72577.10 76240.77 2257.42 o -1 2 2 2700.87 2849.53 96.80 o 0 2 2 32887.71 39827.14 1078.85 o 1 2 2 855.12 1158.73 50.25 o 2 2 2 388622.00 398659.00 10674.76 o 3 2 2 17878.70 18149.03 559.10 o 4 2 2 13135.86 11657.15 640.23 o 5 2 2 16489.69 15466.56 517.29 o 6 2 2 105352.79 94265.77 6730.19 o 7 2 2 54.75 66.49 85.93 o 8 2 2 31119.92 29928.24 870.86 o 9 2 2 3788.64 3452.00 206.26 o 10 2 2 6204.11 5834.93 273.28 o 11 2 2 1939.86 1935.22 169.13 o 12 2 2 16491.91 17245.95 636.71 o -12 3 2 2866.05 2901.39 380.10 o -11 3 2 2626.51 2607.94 206.83 o -10 3 2 8479.77 8401.90 312.80 o -9 3 2 51982.46 52017.76 1352.14 o -8 3 2 27796.70 26934.37 658.11 o -7 3 2 330.50 624.49 115.87 o -6 3 2 26645.78 25846.96 2120.42 o -5 3 2 14851.25 13905.21 690.03 o -4 3 2 20974.67 19431.93 682.88 o -3 3 2 122536.35 133777.25 3953.94 o -2 3 2 11399.46 11205.89 361.07 o -1 3 2 53732.66 56051.12 1522.51 o 0 3 2 67.24 97.28 25.50 o 1 3 2 1515.52 2087.80 84.84 o 2 3 2 339.84 377.11 48.09 o 3 3 2 112904.16 115697.56 3860.13 o 4 3 2 5643.41 5524.54 246.18 o 5 3 2 121480.37 115149.48 4685.61 o 6 3 2 17113.47 16871.65 426.01 o 7 3 2 1071.54 1123.07 112.19 o 8 3 2 12449.08 11516.07 566.81 o 9 3 2 30757.83 29785.27 954.57 o 10 3 2 12410.60 13297.75 434.33 o 11 3 2 18333.14 19158.09 604.62 o 12 3 2 2740.48 3076.45 189.32 o -12 4 2 1275.20 1279.82 138.87 o -11 4 2 6817.04 6684.97 438.63 o -10 4 2 14068.60 13762.19 602.18 o -9 4 2 108.79 277.24 123.70 o -8 4 2 5805.62 5739.46 301.04 o -7 4 2 4194.51 4537.17 191.87 o -6 4 2 13817.27 13265.41 426.99 o -5 4 2 13239.13 13696.22 379.64 o -4 4 2 53991.62 54743.31 1939.71 o -3 4 2 2123.95 1959.00 117.06 o -2 4 2 3050.03 3053.72 151.11 o -1 4 2 7139.65 7871.76 309.62 o 0 4 2 193608.06 193274.12 6459.30 o 1 4 2 229.64 221.33 83.04 o 2 4 2 9166.06 9805.26 620.60 o 3 4 2 7962.75 8695.63 635.49 o 4 4 2 71798.05 68300.75 5306.15 o 5 4 2 15038.33 13446.98 483.91 o 6 4 2 5780.88 6401.57 239.51 o 7 4 2 1933.38 2177.63 168.39 o 8 4 2 38252.20 40260.97 1829.96 o 9 4 2 6158.91 6266.98 311.56 o 10 4 2 9425.07 9280.28 533.61 o 11 4 2 1069.80 1118.67 106.98 o -11 5 2 10400.28 10800.04 702.99 o -10 5 2 2605.01 2849.16 196.67 o -9 5 2 740.02 742.61 183.76 o -8 5 2 2836.71 2844.41 184.95 o -7 5 2 32636.68 34558.42 1174.93 o -6 5 2 14922.74 15252.78 599.38 o -5 5 2 13871.19 13374.29 461.21 o -4 5 2 31670.24 32306.79 1374.55 o -3 5 2 9877.82 8706.43 280.69 o -2 5 2 11950.42 10736.44 374.42 o -1 5 2 17140.72 16025.16 547.73 o 0 5 2 1017.21 1056.59 92.64 o 1 5 2 47167.53 43796.98 1179.74 o 2 5 2 4544.95 4289.58 165.40 o 3 5 2 18087.20 17158.22 457.07 o 4 5 2 6015.59 5669.81 176.92 o 5 5 2 13265.53 12917.36 599.05 o 6 5 2 2193.64 2352.24 204.54 o 7 5 2 55604.02 58583.75 1502.51 o 8 5 2 5737.59 5710.37 274.36 o 9 5 2 2849.97 2934.28 186.25 o 10 5 2 5160.00 5055.38 213.01 o -10 6 2 8169.73 7718.52 523.55 o -9 6 2 67.94 214.69 123.72 o -8 6 2 13997.10 14427.02 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746.87 808.61 178.62 o 7 7 2 4642.21 5226.10 296.56 o -6 8 2 7831.79 8390.42 422.74 o -5 8 2 52.94 172.42 139.73 o -4 8 2 3996.77 4369.64 297.78 o -3 8 2 3806.14 3969.52 280.58 o -2 8 2 1807.34 1546.61 164.07 o -1 8 2 10352.68 11568.73 1118.29 o 0 8 2 45033.19 47039.70 1900.30 o 1 8 2 2360.80 2545.87 175.13 o 2 8 2 2308.81 2454.25 172.91 o 3 8 2 82.81 92.20 188.28 o 4 8 2 7823.60 8494.28 451.13 o 5 8 2 91.43 282.61 143.41 o -13 0 3 5049.20 5091.70 414.46 o -11 0 3 26025.56 28075.47 1119.13 o -9 0 3 39476.21 42247.76 1416.08 o -7 0 3 521.21 523.60 130.15 o -5 0 3 13157.64 13330.69 563.94 o -3 0 3 58622.90 63378.98 2435.26 o -1 0 3 99760.90 104512.97 4915.63 o 1 0 3 6730.08 7169.75 310.53 o 3 0 3 25772.26 23276.45 1425.14 o 5 0 3 27717.30 30258.40 1461.61 o 7 0 3 21279.91 18803.40 605.37 o 9 0 3 161.92 219.30 140.33 o 11 0 3 2335.05 2561.35 173.06 o -13 1 3 13430.20 13260.76 437.94 o -12 1 3 689.14 781.37 103.47 o -11 1 3 3144.26 3015.02 174.99 o -10 1 3 3143.28 3408.22 218.21 o -9 1 3 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