# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' morrisonsfw in P -1 ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 194.06 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7709 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.97190 _cell_length_b 11.6186 _cell_length_c 14.0431 _cell_angle_alpha 71.009 _cell_angle_beta 85.291 _cell_angle_gamma 68.798 _shelx_F_squared_multiplier 0.010 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 _refln_sint/lambda 2 0 0 23729.07 89659.11 5700.24 o 0.09784 3 0 0 138806.86 162192.53 4109.47 o 0.14676 4 0 0 214532.95 201622.41 2962.85 o 0.19568 5 0 0 7014.83 10207.20 623.95 o 0.24460 6 0 0 316706.31 328259.03 5092.09 o 0.29352 7 0 0 20555.42 23050.22 1223.08 o 0.34244 8 0 0 116.50 217.38 548.02 o 0.39136 9 0 0 5832.96 4177.04 2294.41 o 0.44028 10 0 0 25445.11 26414.99 3446.65 o 0.48919 11 0 0 4847.65 4535.61 4103.06 o 0.53811 12 0 0 20777.22 25645.89 4588.81 o 0.58703 -11 1 0 1.64 1308.00 2962.85 o 0.55728 -10 1 0 1837.05 3645.96 2449.74 o 0.50854 -9 1 0 5366.66 4855.56 2386.15 o 0.45984 -8 1 0 9900.57 7996.46 2183.82 o 0.41119 -7 1 0 37383.88 44121.95 2214.30 o 0.36261 -6 1 0 2850.91 1668.51 935.92 o 0.31414 -5 1 0 127683.30 126741.32 2386.15 o 0.26583 -4 1 0 223389.98 240941.92 4041.56 o 0.21779 -3 1 0 17475.97 17110.31 449.94 o 0.17026 -2 1 0 1152.72 3561.99 530.25 o 0.12381 -1 1 0 15518.50 23038.31 987.62 o 0.08036 2 1 0 628236.19 460912.59 2847.81 o 0.09250 3 1 0 360080.28 300108.09 1918.75 o 0.13722 4 1 0 589660.13 543577.56 6295.73 o 0.18409 5 1 0 73236.21 64490.81 1458.20 o 0.23180 6 1 0 46933.18 49736.66 1855.89 o 0.27994 7 1 0 438316.75 441930.81 7953.82 o 0.32830 8 1 0 196739.05 195823.77 5812.32 o 0.37681 9 1 0 1870.78 2948.74 1370.52 o 0.42541 10 1 0 1297.55 460.52 2375.12 o 0.47408 11 1 0 242.01 2756.12 2980.47 o 0.52279 12 1 0 17044.30 13461.71 4028.54 o 0.57154 -11 2 0 11710.50 12971.62 3600.52 o 0.57991 -10 2 0 250.78 0.00 2562.13 o 0.53166 -9 2 0 955.27 0.00 2980.47 o 0.48353 -8 2 0 3722.43 5662.20 2288.30 o 0.43558 -7 2 0 680.05 932.52 1574.26 o 0.38788 -6 2 0 36155.34 35629.51 1202.29 o 0.34052 -5 2 0 67383.49 66527.31 2294.41 o 0.29367 -4 2 0 215652.86 220153.64 3149.55 o 0.24763 -3 2 0 37265.95 31137.95 585.57 o 0.20293 -2 2 0 24428.86 30089.46 927.95 o 0.16071 -1 2 0 3937.64 3839.09 585.57 o 0.12354 0 2 0 229960.42 274793.81 9095.52 o 0.09738 1 2 0 554447.56 370000.38 854.04 o 0.09214 2 2 0 4102.98 1015.02 2582.44 o 0.11083 3 2 0 13210.83 25840.48 3014.53 o 0.14444 4 2 0 13468.50 10835.96 530.25 o 0.18501 5 2 0 151396.23 150391.09 2518.71 o 0.22887 6 2 0 12168.34 11340.59 854.04 o 0.27444 7 2 0 8683.69 9517.84 987.62 o 0.32100 8 2 0 153718.66 167566.27 4439.40 o 0.36817 9 2 0 6812.10 3742.70 1370.52 o 0.41575 10 2 0 21778.02 19601.98 2055.78 o 0.46361 11 2 0 38.16 616.70 2641.34 o 0.51166 12 2 0 27217.24 31031.37 4294.57 o 0.55987 -10 3 0 2756.86 206.22 2746.16 o 0.55807 -9 3 0 19443.44 20736.84 3783.02 o 0.51078 -8 3 0 33636.80 37873.76 2979.47 o 0.46382 -7 3 0 28470.24 28181.40 2600.71 o 0.41732 -6 3 0 2704.32 909.25 1446.81 o 0.37144 -5 3 0 208027.52 205395.06 2521.86 o 0.32644 -4 3 0 14920.88 20157.71 623.95 o 0.28275 -3 3 0 1471.96 1274.82 397.69 o 0.24107 -2 3 0 125341.62 116355.31 1590.76 o 0.20265 -1 3 0 124902.38 123138.38 1621.55 o 0.16973 0 -3 0 156545.73 152809.48 3374.52 o 0.14607 1 3 0 791496.00 696859.44 7754.12 o 0.13657 2 3 0 216912.41 247618.23 5960.95 o 0.14405 3 3 0 264868.50 266689.00 7621.54 o 0.16624 4 3 0 248100.73 217222.39 1254.13 o 0.19826 5 3 0 45040.86 47596.96 2611.73 o 0.23615 6 3 0 12682.22 12026.41 1193.07 o 0.27751 7 3 0 4094.12 4293.14 927.95 o 0.32100 8 3 0 1810.26 749.89 927.95 o 0.36587 9 3 0 45.13 318.19 1053.22 o 0.41166 10 3 0 11264.35 14852.78 1974.98 o 0.45810 11 3 0 11.38 177.00 2375.12 o 0.50500 12 3 0 2184.19 2246.71 3362.86 o 0.55226 13 3 0 14007.55 8857.47 4103.06 o 0.59978 -10 4 0 15893.73 7067.74 4311.89 o 0.58734 -9 4 0 1858.69 2043.46 3187.05 o 0.54104 -8 4 0 22970.94 19403.07 2746.16 o 0.49525 -7 4 0 11964.29 10146.45 1891.51 o 0.45012 -6 4 0 17551.39 19467.30 1902.08 o 0.40586 -5 4 0 34346.75 41023.93 819.41 o 0.36280 -4 4 0 361.02 666.66 449.94 o 0.32142 -3 4 0 394.35 56.24 397.69 o 0.28247 -2 4 0 527129.75 527409.06 6726.98 o 0.24708 -1 4 0 42056.49 52867.47 987.62 o 0.21702 0 -4 0 6515.34 7461.44 562.42 o 0.19476 1 4 0 626739.38 573815.50 7488.97 o 0.18318 2 4 0 94912.62 76880.66 1918.75 o 0.18428 3 4 0 45293.75 47731.27 1520.16 o 0.19787 4 4 0 504.26 571.79 530.25 o 0.22166 5 4 0 104326.15 113181.32 2160.31 o 0.25278 6 4 0 151339.44 150756.66 2916.40 o 0.28887 7 4 0 39299.77 37486.67 1419.29 o 0.32831 8 4 0 66512.75 62622.34 2184.29 o 0.37001 9 4 0 22539.89 25570.16 2749.46 o 0.41330 10 4 0 11602.04 13213.98 2183.82 o 0.45773 11 4 0 1822.59 731.15 1844.49 o 0.50299 12 4 0 1148.72 2699.62 3314.09 o 0.54888 13 4 0 3251.04 6074.13 4235.83 o 0.59525 -9 5 0 30218.50 29264.58 5624.20 o 0.57385 -8 5 0 11667.32 11923.30 4124.41 o 0.52930 -7 5 0 644.65 1553.48 1975.75 o 0.48559 -6 5 0 24861.17 23604.68 1653.07 o 0.44296 -5 5 0 102795.70 112103.02 2580.51 o 0.40178 -4 5 0 3504.03 5263.59 482.27 o 0.36252 -3 5 0 28717.83 30120.49 987.62 o 0.32589 -2 5 0 126033.63 134099.78 2600.71 o 0.29287 -1 5 0 7002.30 7330.21 265.13 o 0.26482 0 -5 0 64581.13 60778.84 2249.68 o 0.24345 1 5 0 107234.00 86316.45 1676.81 o 0.23065 2 5 0 132973.45 143276.14 1891.51 o 0.22784 3 5 0 67771.20 80314.91 2449.74 o 0.23539 4 5 0 738229.31 779915.50 7091.23 o 0.25238 5 5 0 108462.35 110096.08 1120.95 o 0.27707 6 5 0 32599.59 39634.72 854.04 o 0.30761 7 5 0 69564.14 72198.02 2738.54 o 0.34245 8 5 0 15521.67 16235.19 1458.20 o 0.38040 9 5 0 467.16 257.89 1756.70 o 0.42062 10 5 0 13665.69 13187.64 2411.36 o 0.46252 11 5 0 22015.53 23746.41 3231.79 o 0.50568 12 5 0 11417.23 11661.27 3683.46 o 0.54981 13 5 0 53748.34 46135.56 5871.21 o 0.59468 -8 6 0 1880.61 9186.19 4124.41 o 0.56549 -7 6 0 12614.76 4968.04 2437.15 o 0.52319 -6 6 0 1392.54 1528.16 1520.16 o 0.48214 -5 6 0 8806.80 8852.49 1006.09 o 0.44269 -4 6 0 107393.13 113839.80 2657.45 o 0.40531 -3 6 0 17740.04 17275.67 795.38 o 0.37063 -2 6 0 184459.45 191147.58 2835.92 o 0.33947 1 -6 0 461.80 412.44 749.89 o 0.31289 0 -6 0 27066.13 21896.88 937.37 o 0.29215 -1 -6 0 12151.16 7761.39 1124.84 o 0.27854 2 6 0 4948.06 7330.21 397.69 o 0.27314 3 6 0 20130.29 18447.37 530.25 o 0.27642 4 6 0 30580.46 26161.90 927.95 o 0.28810 5 6 0 88840.91 82534.41 2184.29 o 0.30722 6 6 0 196.39 143.65 762.77 o 0.33249 7 6 0 133772.20 135848.81 3828.73 o 0.36263 8 6 0 68021.02 68045.46 2907.37 o 0.39653 9 6 0 55.29 265.00 1525.53 o 0.43331 10 6 0 29269.20 30026.01 3431.72 o 0.47230 11 6 0 82391.48 87817.12 4126.26 o 0.51300 12 6 0 2290.74 878.27 2223.92 o 0.55502 13 6 0 24700.25 23782.13 5357.91 o 0.59809 -7 7 0 1484.03 7086.49 3936.94 o 0.56249 -6 7 0 1706.24 869.52 1254.13 o 0.52291 -5 7 0 15404.56 17493.36 1387.25 o 0.48503 -4 7 0 5510.29 4411.64 819.41 o 0.44930 -3 7 0 112.23 243.72 449.94 o 0.41625 -2 7 0 9262.71 8520.66 265.13 o 0.38658 1 -7 0 24661.42 24596.50 1124.84 o 0.36113 0 -7 0 3510.36 3524.50 937.37 o 0.34084 -1 -7 0 56801.69 62109.91 1874.73 o 0.32667 2 7 0 147618.34 153656.56 3168.63 o 0.31943 3 7 0 5682.88 4746.82 449.94 o 0.31961 4 7 0 76510.30 71640.68 1975.23 o 0.32718 5 7 0 54941.54 52150.41 1254.13 o 0.34167 6 7 0 11828.59 9167.44 1193.07 o 0.36223 7 7 0 16156.73 11552.99 1708.08 o 0.38790 8 7 0 14686.99 16749.38 1785.93 o 0.41774 9 7 0 4862.53 6507.44 1902.08 o 0.45093 10 7 0 12078.97 12050.45 2646.68 o 0.48678 11 7 0 1894.64 6788.40 2355.44 o 0.52475 12 7 0 11532.04 12964.99 3738.00 o 0.56440 -6 8 0 25868.49 24513.45 2108.62 o 0.56494 -5 8 0 14964.29 12414.70 1708.08 o 0.52848 -4 8 0 21.46 393.69 795.38 o 0.49417 -3 8 0 7502.51 7774.00 720.10 o 0.46250 2 -8 0 29783.56 29058.36 1874.73 o 0.43404 1 -8 0 61489.35 62728.56 2062.21 o 0.40948 0 -8 0 412.98 487.43 937.37 o 0.38953 -1 -8 0 1554.87 2249.68 937.37 o 0.37494 -2 -8 0 1462.06 1312.31 937.37 o 0.36635 3 8 0 943.41 599.91 530.25 o 0.36419 4 8 0 121655.34 124371.57 3096.25 o 0.36856 5 8 0 45617.17 45665.80 1305.87 o 0.37925 6 8 0 26683.69 24357.79 1387.19 o 0.39574 7 8 0 2679.28 3224.96 1387.19 o 0.41734 8 8 0 48187.78 50489.98 2449.74 o 0.44331 9 8 0 14767.50 13889.55 2241.95 o 0.47293 10 8 0 8798.29 10464.69 2435.80 o 0.50556 11 8 0 30656.34 23839.85 3149.55 o 0.54065 12 8 0 96.91 2210.81 3168.63 o 0.57775 5 -9 0 957.56 18.75 1874.73 o 0.57276 4 -9 0 5859.41 6599.06 1874.73 o 0.53970 3 -9 0 12509.20 13404.34 1874.73 o 0.50920 2 -9 0 6353.81 4536.85 1312.31 o 0.48175 1 -9 0 118.61 0.00 937.37 o 0.45789 0 -9 0 4409.44 5361.74 1124.84 o 0.43822 -1 -9 0 43849.99 47149.53 2062.21 o 0.42331 -2 -9 0 271923.50 284115.78 6749.04 o 0.41368 3 9 0 55771.84 53293.61 1120.95 o 0.40970 4 9 0 7.40 356.20 530.25 o 0.41155 5 9 0 2635.70 858.32 762.77 o 0.41913 6 9 0 35052.99 34245.79 1525.53 o 0.43215 7 9 0 5018.35 4590.79 1302.18 o 0.45014 8 9 0 30807.70 35150.13 2521.86 o 0.47253 9 9 0 2249.68 1553.27 2411.36 o 0.49873 10 9 0 11793.16 10908.42 2641.34 o 0.52817 11 9 0 339.44 18.75 2375.12 o 0.56034 12 9 0 13712.27 16982.67 3831.92 o 0.59479 4 -10 0 13672.23 14510.43 2249.68 o 0.58575 3 -10 0 12780.56 9917.34 2062.21 o 0.55625 2 -10 0 1062.64 2830.85 1499.79 o 0.52964 1 -10 0 5904.97 3168.30 1312.31 o 0.50636 0 -10 0 5514.69 6336.60 1499.79 o 0.48691 -1 -10 0 12092.19 11360.88 1312.31 o 0.47174 -2 -10 0 46675.52 41881.54 2249.68 o 0.46129 -3 -10 0 24409.46 24652.74 1687.26 o 0.45588 4 10 0 345.77 299.96 662.82 o 0.45568 5 10 0 6144.68 1968.47 838.41 o 0.46070 6 10 0 25854.01 27846.47 1918.75 o 0.47079 7 10 0 1158.28 2572.34 1662.97 o 0.48561 8 10 0 8180.92 4722.08 3149.55 o 0.50476 9 10 0 40194.25 38468.89 4103.06 o 0.52777 10 10 0 3749.89 3636.98 2916.40 o 0.55414 11 10 0 1.45 0.00 3462.73 o 0.58344 2 -11 0 222.80 318.70 1874.73 o 0.57766 1 -11 0 6097.84 4986.79 1687.26 o 0.55487 0 -11 0 15745.22 15897.74 1874.73 o 0.53560 -1 -11 0 5572.15 4668.08 1499.79 o 0.52023 -2 -11 0 12840.73 12391.98 1687.26 o 0.50911 -3 -11 0 849.06 3487.00 1687.26 o 0.50252 -4 -11 0 104.62 18.75 1124.84 o 0.50066 5 11 0 11.15 0.00 1075.09 o 0.50356 6 11 0 33381.34 37574.66 2611.73 o 0.51114 7 11 0 4149.17 5348.94 1708.08 o 0.52322 8 11 0 3.90 599.91 1871.85 o 0.53947 9 11 0 1670.49 464.82 2411.36 o 0.55954 10 11 0 14343.90 17889.21 3462.87 o 0.58303 0 -12 0 2930.76 3749.47 1687.26 o 0.58429 -1 -12 0 18.57 1781.00 1499.79 o 0.56874 -2 -12 0 2161.21 2399.66 1312.31 o 0.55707 -3 -12 0 64998.49 75889.19 3561.99 o 0.54953 -4 -12 0 627.49 0.00 1687.26 o 0.54627 -5 -12 0 21833.95 27858.53 2624.63 o 0.54739 -6 -12 0 7374.89 7273.96 2812.10 o 0.55285 7 12 0 3853.73 4790.94 2051.53 o 0.56252 8 12 0 646.47 2680.87 1723.33 o 0.57620 9 12 0 4805.00 5179.56 2913.02 o 0.59361 -3 -13 0 718.27 37.49 1687.26 o 0.59680 -4 -13 0 1700.21 3074.56 2062.21 o 0.59238 -5 -13 0 229.96 262.46 1499.79 o 0.59198 -6 -13 0 2535.67 1949.72 1687.26 o 0.59561 -8 -12 1 14527.42 13969.19 3416.17 o 0.58843 -7 -12 1 2665.96 2384.42 1357.03 o 0.57517 -6 -12 1 608.63 1068.60 2812.10 o 0.56585 -5 -12 1 534.82 2399.66 1499.79 o 0.56065 -4 -12 1 36226.26 37850.86 2624.63 o 0.55969 -3 -12 1 6818.94 8305.07 1687.26 o 0.56300 -2 -12 1 34782.82 32395.39 2437.15 o 0.57050 -1 -12 1 7074.01 4293.14 1499.79 o 0.58203 0 -12 1 699.25 0.00 1499.79 o 0.59735 -10 -11 1 28.75 4740.92 2979.47 o 0.59389 -9 -11 1 23426.08 14964.93 3062.71 o 0.57098 -8 -11 1 1139.43 2104.26 2288.30 o 0.55146 -7 -11 1 446.12 2667.44 1935.97 o 0.53571 -6 -11 1 26608.29 21033.45 1589.77 o 0.52407 -5 -11 1 11708.47 11205.74 1520.16 o 0.51681 -4 -11 1 5861.44 6992.75 1499.79 o 0.51413 -3 -11 1 3711.16 3224.54 1499.79 o 0.51609 -2 -11 1 24956.39 26639.96 1874.73 o 0.52265 -1 -11 1 738.45 37.49 1312.31 o 0.53362 0 -11 1 4334.49 56.24 1312.31 o 0.54876 1 -11 1 2552.74 2174.69 1499.79 o 0.56772 2 -11 1 3024.79 3936.94 1874.73 o 0.59013 -11 -10 1 5967.99 10884.40 4617.05 o 0.59318 -10 -10 1 6541.38 8035.23 2880.42 o 0.56452 -9 -10 1 3731.93 6127.06 2962.85 o 0.53879 -8 -10 1 8374.71 7989.29 2600.71 o 0.51642 -7 -10 1 11947.05 11607.73 1785.93 o 0.49787 -6 -10 1 5125.70 281.21 1349.81 o 0.48358 -5 -10 1 12772.33 9967.65 1653.07 o 0.47392 -4 -10 1 0.41 1380.09 651.09 o 0.46920 -3 -10 1 49683.98 59035.34 2437.15 o 0.46955 -2 -10 1 97122.70 96548.74 2999.57 o 0.47496 -1 -10 1 12927.34 13460.58 1687.26 o 0.48528 0 -10 1 1369.67 2624.63 1499.79 o 0.50018 1 -10 1 11088.40 9973.58 1499.79 o 0.51928 2 -10 1 926.50 337.45 1312.31 o 0.54214 3 -10 1 7778.72 8117.59 2249.68 o 0.56830 4 -10 1 1401.59 1237.32 2437.15 o 0.59732 -11 -9 1 10279.57 7085.57 2665.48 o 0.56945 -10 -9 1 5765.75 3468.93 2207.17 o 0.53796 -9 -9 1 44830.78 39556.79 3291.47 o 0.50924 -8 -9 1 12585.07 8803.00 2249.68 o 0.48376 -7 -9 1 16611.30 12110.47 1785.93 o 0.46208 -6 -9 1 22478.08 19721.43 1759.64 o 0.44474 -5 -9 1 3443.18 1862.78 1075.09 o 0.43227 -4 -9 1 45180.50 43733.14 1621.55 o 0.42510 -3 -9 1 7669.60 7841.41 585.57 o 0.42349 -2 -9 1 9407.83 8173.84 1312.31 o 0.42751 -1 -9 1 62385.54 60760.09 2437.15 o 0.43700 0 -9 1 8366.88 7161.48 1312.31 o 0.45163 1 -9 1 10257.39 10292.28 1312.31 o 0.47090 2 -9 1 64237.40 70227.50 2999.57 o 0.49428 3 -9 1 987.35 1556.03 1312.31 o 0.52122 4 -9 1 11.38 0.00 1687.26 o 0.55119 5 -9 1 54.43 0.00 2062.21 o 0.58372 -12 -8 1 136.59 297.26 3849.62 o 0.58547 -11 -8 1 7639.72 10648.05 3675.83 o 0.54902 -10 -8 1 2163.05 18.75 2310.91 o 0.51465 -9 -8 1 6302.66 4758.97 2290.00 o 0.48279 -8 -8 1 12317.07 10178.46 1918.75 o 0.45398 -7 -8 1 8814.23 8377.72 1520.16 o 0.42883 -6 -8 1 34821.06 34254.34 1520.16 o 0.40802 -5 -8 1 985.10 796.76 795.38 o 0.39224 -4 -8 1 21479.87 19631.65 1171.14 o 0.38211 -3 -8 1 75724.16 80721.64 1692.62 o 0.37809 -2 -8 1 16752.56 16675.75 397.69 o 0.38037 -1 -8 1 74642.86 73095.84 2249.68 o 0.38884 0 -8 1 44495.85 47224.53 1874.73 o 0.40311 1 -8 1 146647.33 146660.36 4124.41 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