# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' r44rosa3- in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 394.17 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7100 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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' '-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' _cell_length_a 5.0070 _cell_length_b 5.0070 _cell_length_c 23.4910 _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 -1 2 0 155373.30 136780.19 872.46 o 0 3 0 154839.39 151901.16 2291.43 o -2 4 0 76493.58 77340.96 1258.25 o -4 5 0 46119.79 46594.14 423.05 o -1 5 0 46130.89 46454.66 444.31 o -3 6 0 51810.45 53457.41 509.76 o 0 6 0 35346.67 36890.16 540.73 o -1 1 1 926.28 825.09 6.79 o -3 2 1 277.11 236.30 13.56 o 0 2 1 1092.53 1001.01 14.29 o -5 3 1 399.08 365.47 12.31 o -2 3 1 1084.87 993.00 11.43 o 1 3 1 466.58 420.75 9.76 o -7 4 1 69.48 73.16 20.94 o -4 4 1 135.07 150.44 8.10 o -1 4 1 65.82 67.58 4.81 o 2 4 1 7.28 34.41 29.68 o -6 5 1 24.67 25.59 12.87 o -3 5 1 176.62 171.45 10.00 o 0 5 1 208.99 199.16 14.22 o -5 6 1 242.01 266.01 19.09 o -2 6 1 270.53 255.15 27.05 o -4 7 1 5.97 23.64 18.24 o 0 1 2 28481.88 27470.68 173.67 o -2 2 2 16011.95 15118.48 101.64 o 1 2 2 14113.12 14047.74 111.84 o -4 3 2 11920.39 11455.30 111.44 o -1 3 2 14717.10 14284.12 97.17 o 2 3 2 6402.49 6367.42 72.92 o -6 4 2 5034.79 5031.28 73.63 o -3 4 2 11277.83 10851.95 144.25 o 0 4 2 10300.49 10047.08 151.68 o 3 4 2 4110.25 4030.19 116.17 o -5 5 2 4359.33 4367.12 95.10 o -2 5 2 6360.09 6191.11 66.69 o 1 5 2 3933.87 3914.65 83.21 o -4 6 2 5422.44 5492.77 83.34 o -1 6 2 4057.00 4062.17 74.46 o -3 7 2 3851.56 3683.83 85.56 o 0 0 3 4053.38 4206.49 70.75 o 1 1 3 1311.54 1584.27 13.95 o -1 2 3 10210.97 10861.76 73.02 o 2 2 3 2102.51 1940.77 22.58 o -3 3 3 1115.71 1205.73 12.50 o 0 3 3 1116.07 1216.11 13.70 o 3 3 3 392.13 332.66 18.62 o -5 4 3 310.53 304.72 12.30 o -2 4 3 547.77 571.32 11.94 o 1 4 3 309.26 322.33 10.97 o -4 5 3 868.30 858.10 18.53 o -1 5 3 866.85 865.84 19.10 o -6 6 3 335.25 310.40 20.09 o -3 6 3 370.02 383.80 17.61 o 0 6 3 336.23 309.55 22.42 o -1 1 4 37.76 141.84 2.25 o -3 2 4 105.81 122.90 9.45 o 0 2 4 30.43 28.45 7.45 o -5 3 4 17.20 53.53 13.49 o -2 3 4 24.01 71.04 3.26 o 1 3 4 21.48 44.04 6.16 o -4 4 4 1.90 19.59 6.71 o -1 4 4 53.85 56.78 5.21 o 2 4 4 66.74 114.60 36.49 o -6 5 4 71.90 111.85 12.66 o -3 5 4 126.98 102.34 14.20 o 0 5 4 68.87 83.21 12.15 o -5 6 4 7.78 65.41 29.08 o -2 6 4 30.87 28.41 10.71 o 0 1 5 113803.63 111506.87 726.33 o -2 2 5 86655.37 85833.29 851.16 o 1 2 5 61151.88 62580.95 472.26 o -4 3 5 43035.46 41344.57 412.16 o -1 3 5 67820.22 69469.30 421.76 o 2 3 5 33434.46 33019.63 330.26 o -6 4 5 17647.75 17706.29 201.82 o -3 4 5 38992.46 39151.46 372.59 o 0 4 5 34029.38 34287.45 488.85 o -5 5 5 24714.14 24996.30 274.42 o -2 5 5 31057.54 31463.67 298.86 o 1 5 5 16357.49 16451.86 233.35 o -4 6 5 20914.62 21188.15 248.62 o -1 6 5 19054.32 19396.10 312.40 o 0 0 6 10616.04 10224.25 297.53 o 1 1 6 41283.73 42580.77 303.12 o -1 2 6 4109.34 3681.42 23.98 o 2 2 6 1829.57 1765.75 20.10 o -3 3 6 3735.37 3564.04 50.09 o 0 3 6 3738.09 3545.93 44.56 o 3 3 6 1072.81 1001.02 24.86 o -5 4 6 6744.04 6606.60 70.15 o -2 4 6 13458.85 12807.57 106.18 o 1 4 6 6736.32 6617.46 79.88 o -4 5 6 992.53 983.37 22.16 o -1 5 6 992.86 996.58 19.10 o -6 6 6 671.39 658.29 31.40 o -3 6 6 1032.00 1064.76 44.05 o 0 6 6 675.86 703.03 51.06 o -1 1 7 93184.34 91753.37 550.13 o -3 2 7 55422.52 56582.77 351.96 o 0 2 7 64977.25 66101.42 828.57 o -5 3 7 27317.17 27097.20 276.65 o -2 3 7 56270.29 57355.39 332.99 o 1 3 7 41929.43 42148.14 359.21 o -4 4 7 36322.10 36498.95 325.34 o -1 4 7 41729.06 41895.32 373.98 o 2 4 7 19894.09 20109.23 286.74 o -6 5 7 16406.52 16906.38 231.37 o -3 5 7 26753.46 26999.81 352.84 o 0 5 7 19623.61 19855.25 209.71 o -5 6 7 16961.16 17422.32 298.23 o -2 6 7 20235.04 20644.05 292.88 o 0 1 8 4000.22 4222.17 40.31 o -2 2 8 3217.94 3341.30 22.68 o 1 2 8 2138.01 2281.51 26.58 o -4 3 8 3101.92 3117.21 36.57 o -1 3 8 3874.07 4002.32 68.71 o 2 3 8 2015.30 1916.33 34.63 o -6 4 8 845.97 722.87 26.64 o -3 4 8 1791.84 1872.72 21.60 o 0 4 8 2194.29 2234.74 30.22 o -5 5 8 1362.22 1286.55 34.61 o -2 5 8 1386.56 1466.78 24.13 o 1 5 8 805.73 683.28 33.85 o -4 6 8 1991.42 1889.59 44.12 o -1 6 8 1656.03 1500.67 39.80 o 0 0 9 35696.00 36130.49 749.73 o 1 1 9 766.46 681.19 6.74 o -1 2 9 2898.13 2672.69 19.87 o 2 2 9 2028.69 2031.26 24.46 o -3 3 9 12324.47 12049.49 100.44 o 0 3 9 12316.75 11885.90 89.22 o 3 3 9 4124.74 4278.30 75.64 o -5 4 9 678.29 727.28 18.64 o -2 4 9 927.92 805.10 13.33 o 1 4 9 679.45 717.25 16.73 o -4 5 9 1315.13 1284.55 23.75 o -1 5 9 1318.25 1305.14 34.56 o -3 6 9 4144.08 4002.52 64.93 o -1 1 10 2594.90 2271.55 15.02 o -3 2 10 1791.81 1695.17 19.73 o 0 2 10 2933.83 2838.44 19.84 o -5 3 10 1702.23 1684.74 73.38 o -2 3 10 2738.36 2661.79 23.93 o 1 3 10 1799.57 1715.66 23.40 o -4 4 10 1140.97 1129.69 18.52 o -1 4 10 1078.66 1039.15 31.90 o 2 4 10 476.49 479.96 19.07 o -6 5 10 574.58 558.16 21.50 o -3 5 10 1376.87 1416.58 25.79 o 0 5 10 1252.55 1194.52 33.90 o -5 6 10 991.08 952.94 36.04 o -2 6 10 1072.65 954.76 35.93 o 0 1 11 24175.78 24611.73 338.06 o -2 2 11 14887.01 14922.00 104.54 o 1 2 11 11819.56 11722.38 111.72 o -4 3 11 9608.73 9389.48 87.50 o -1 3 11 13057.37 12800.35 106.42 o 2 3 11 4975.93 4828.27 75.43 o -6 4 11 3463.12 3448.41 59.97 o -3 4 11 8583.38 8369.68 152.13 o 0 4 11 7894.48 7756.71 79.99 o -5 5 11 3212.62 3147.08 48.29 o -2 5 11 4655.82 4614.94 81.49 o 1 5 11 2705.58 2676.86 65.05 o -4 6 11 4223.21 4355.20 74.86 o -1 6 11 3153.27 3172.12 65.33 o 0 0 12 76965.14 77002.08 762.87 o 1 1 12 78367.58 82894.96 618.79 o -1 2 12 126396.50 136485.69 1839.22 o 2 2 12 66422.81 68270.14 521.89 o -3 3 12 44274.82 46037.19 1011.74 o 0 3 12 44283.64 46046.14 426.65 o 3 3 12 18867.14 19156.39 267.24 o -5 4 12 28703.86 29012.80 304.39 o -2 4 12 44840.21 46583.25 362.40 o 1 4 12 28717.49 29312.31 273.85 o -4 5 12 41390.40 43046.46 692.85 o -1 5 12 41357.64 42657.17 399.10 o -3 6 12 18980.39 19317.89 272.33 o -1 1 13 349.14 445.23 6.06 o -3 2 13 111.30 147.05 7.40 o 0 2 13 229.71 294.06 5.21 o -5 3 13 212.50 200.63 10.99 o -2 3 13 450.18 517.90 7.50 o 1 3 13 409.08 427.09 14.21 o -4 4 13 211.40 196.32 10.85 o -1 4 13 109.83 133.94 10.85 o 2 4 13 56.53 60.47 13.29 o -6 5 13 58.62 29.36 18.24 o -3 5 13 85.60 74.66 9.45 o 0 5 13 106.53 101.81 22.29 o -5 6 13 279.31 211.72 27.05 o -2 6 13 372.27 311.12 23.71 o 0 1 14 28838.72 28934.53 621.44 o -2 2 14 25727.74 25802.10 155.65 o 1 2 14 19090.88 19228.18 163.07 o -4 3 14 13907.37 13727.70 137.53 o -1 3 14 21111.31 21141.76 243.94 o 2 3 14 12057.39 12007.10 127.71 o -6 4 14 5958.90 6098.29 106.59 o -3 4 14 12579.16 12437.55 124.21 o 0 4 14 11021.93 11068.00 117.55 o -5 5 14 9182.62 9071.38 185.31 o -2 5 14 11076.97 11008.53 134.72 o -4 6 14 7242.83 7310.67 123.12 o 0 0 15 10872.79 11434.05 134.23 o 1 1 15 1225.18 1418.71 13.89 o -1 2 15 14953.79 15375.59 107.00 o 2 2 15 7964.55 7857.65 81.64 o -3 3 15 5731.02 5870.80 53.02 o 0 3 15 5728.70 5777.27 54.05 o 3 3 15 2686.86 2358.74 55.16 o -5 4 15 817.91 749.58 18.20 o -2 4 15 1030.75 1127.69 20.44 o 1 4 15 822.93 782.87 39.26 o -4 5 15 5210.13 5107.60 73.55 o -1 5 15 5202.04 5116.73 75.26 o -3 6 15 2746.62 2640.11 64.93 o -1 1 16 12516.74 12657.01 117.33 o -3 2 16 8146.85 8103.42 65.66 o 0 2 16 9180.66 9245.68 75.14 o -5 3 16 4271.20 4370.87 62.07 o -2 3 16 8788.95 8826.42 72.26 o 1 3 16 7075.55 6980.07 71.09 o -4 4 16 6070.60 6114.64 69.22 o -1 4 16 6643.21 6493.82 88.87 o 2 4 16 3173.38 3088.27 68.05 o -3 5 16 3939.21 3949.58 98.33 o 0 5 16 2848.47 2847.90 102.78 o -2 6 16 3627.69 3513.05 79.18 o 0 1 17 35517.19 35672.14 277.83 o -2 2 17 28544.95 29373.94 207.43 o 1 2 17 25443.68 25747.63 441.53 o -4 3 17 15577.52 15515.45 149.66 o -1 3 17 21956.47 22200.55 181.03 o 2 3 17 11737.35 11672.67 220.83 o -3 4 17 18258.25 18091.13 202.05 o 0 4 17 14456.89 14523.72 273.24 o -5 5 17 9556.48 9613.22 162.37 o -2 5 17 13296.00 13648.69 160.19 o 0 0 18 18205.83 18072.17 213.20 o 1 1 18 2188.73 2228.40 24.56 o -1 2 18 5782.06 5823.69 53.82 o 2 2 18 3489.19 3390.22 47.26 o -3 3 18 9583.85 9375.12 96.41 o 0 3 18 9575.43 9631.87 127.93 o -5 4 18 986.44 957.36 27.10 o -2 4 18 1487.86 1545.10 26.51 o 1 4 18 990.84 978.41 30.50 o -4 5 18 2253.38 2323.24 53.68 o -1 5 18 2255.87 2257.85 47.79 o -1 1 19 33131.11 33568.05 268.88 o -3 2 19 23734.43 23542.03 214.83 o 0 2 19 29515.78 30038.29 254.86 o -5 3 19 14868.06 15098.65 406.04 o -2 3 19 25101.07 25485.82 462.53 o 1 3 19 18056.80 18110.54 191.40 o -4 4 19 14871.82 15036.03 195.59 o -1 4 19 16678.52 16645.23 296.81 o -3 5 19 14445.89 14588.29 325.78 o 0 5 19 11818.21 11657.16 474.66 o 0 1 20 4841.22 5023.15 120.97 o -2 2 20 4976.30 5087.88 51.95 o 1 2 20 4436.38 4389.13 53.60 o -4 3 20 2544.88 2414.82 44.89 o -1 3 20 3702.34 3683.77 58.07 o 2 3 20 2907.93 2677.29 61.27 o -3 4 20 3155.55 3148.38 61.34 o 0 4 20 2428.42 2336.00 55.73 o -2 5 20 3286.06 3219.62 68.83 o 0 0 21 3409.16 3410.92 102.98 o 1 1 21 7116.81 7182.07 66.80 o -1 2 21 13641.07 13572.27 152.31 o 2 2 21 8743.42 8945.90 136.24 o -3 3 21 2632.53 2654.77 43.04 o 0 3 21 2636.13 2665.63 39.31 o -5 4 21 3190.28 3149.65 72.88 o -2 4 21 4742.55 4744.52 110.20 o 1 4 21 3192.10 3148.63 66.37 o -4 5 21 5897.77 5825.32 238.53 o -1 5 21 5882.74 5784.55 98.27 o -1 1 22 251.52 213.36 8.10 o -3 2 22 234.93 233.13 10.97 o 0 2 22 194.59 168.25 10.15 o -5 3 22 33.19 35.57 12.87 o -2 3 22 75.59 77.90 10.80 o 1 3 22 36.16 46.17 11.49 o -4 4 22 78.37 96.62 16.26 o -1 4 22 172.43 181.98 13.64 o -3 5 22 88.46 98.77 17.46 o 0 1 23 21325.11 21832.63 206.18 o -2 2 23 19612.10 19808.22 208.01 o 1 2 23 15771.98 16087.03 172.32 o -4 3 23 11616.13 11516.17 184.91 o -1 3 23 16505.56 16592.21 204.18 o 2 3 23 10578.32 10615.12 177.80 o -3 4 23 11098.60 11257.79 171.45 o 0 4 23 9692.54 9757.66 157.87 o -2 5 23 10091.74 10385.10 184.89 o 0 0 24 18082.66 18128.79 289.83 o 1 1 24 22225.00 22244.00 557.68 o -1 2 24 9680.73 9653.79 177.17 o 2 2 24 6597.62 6476.09 132.60 o -3 3 24 11821.83 11660.66 172.06 o 0 3 24 11822.22 11860.93 256.45 o -2 4 24 14760.67 14958.33 330.18 o -1 1 25 210.87 178.70 9.05 o -3 2 25 74.52 77.05 13.36 o 0 2 25 92.54 106.61 12.66 o -2 3 25 142.78 128.22 11.92 o 1 3 25 136.35 107.05 18.46 o -4 4 25 88.85 146.92 75.67 o -1 4 25 73.06 105.57 18.61 o 0 1 26 8035.68 8121.54 98.41 o -2 2 26 6738.75 6636.08 100.40 o 1 2 26 6563.26 6406.20 141.75 o -4 3 26 4216.98 4025.05 136.53 o -1 3 26 5425.27 5488.33 105.62 o -3 4 26 5189.82 5033.87 100.28 o 0 0 27 2551.67 2607.29 72.16 o 1 1 27 8208.77 8020.01 173.35 o -1 2 27 4314.89 4239.28 76.38 o 2 2 27 3170.09 2790.87 70.22 o -3 3 27 1879.18 1694.83 44.97 o 0 3 27 1882.33 1699.24 42.70 o -2 4 27 5879.66 5672.97 140.46 o -1 1 28 16577.07 16845.29 522.07 o -3 2 28 12773.72 12568.63 260.77 o 0 2 28 15195.46 15575.20 284.03 o -2 3 28 13110.46 13589.76 242.54 o 0 1 29 3464.53 3442.84 96.83 o -2 2 29 2738.08 2670.93 59.46 o 1 2 29 2288.12 2249.42 131.82 o -1 3 29 2811.84 2804.00 131.99 o 0 0 30 4036.31 4093.85 119.54 o 1 1 30 6920.85 6692.37 166.28 o -1 2 30 9278.51 9298.01 199.13 o -1 1 31 5766.04 5749.42 275.54 o 0 2 31 4953.28 4724.26 110.42 o 0 1 32 2244.25 2040.67 103.26 o 0 0 33 5640.19 5845.63 364.39 o