# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in R -3 m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 394.32 _exptl_crystal_F_000 795.00 _reflns_d_resolution_high 0.7627 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' '-x, -x+y, -z' 'x-y, -y, -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' 'y+2/3, x+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, -y+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' 'y+1/3, x+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' 'x, x-y, z' '-x+y, y, 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' '-y+2/3, -x+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+y+2/3, y+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' '-y+1/3, -x+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' _cell_length_a 5.9210 _cell_length_b 5.9210 _cell_length_c 21.0160 _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 44269.33 46857.74 324.40 o 0 3 0 22884.42 23343.51 157.56 o -2 4 0 155487.69 165253.72 1556.13 o -1 5 0 8952.09 8900.48 60.16 o -3 6 0 5988.27 5904.76 82.00 o 0 6 0 38532.02 40451.21 582.83 o -2 7 0 3593.11 3325.60 45.75 o -1 1 1 9285.75 8815.73 54.98 o 0 2 1 21320.32 19506.12 128.25 o -2 3 1 6607.23 6843.27 34.15 o -4 4 1 9890.93 9471.22 88.10 o -1 4 1 3458.44 3403.08 21.88 o -3 5 1 1610.16 1593.88 20.19 o 0 5 1 1820.81 1783.12 29.16 o -5 6 1 1186.54 1196.29 23.10 o -2 6 1 5951.96 6169.60 57.12 o -4 7 1 795.18 792.37 24.16 o -1 7 1 261.70 279.15 21.86 o 0 1 2 12114.09 11776.85 76.32 o -2 2 2 46074.21 40666.93 358.28 o -1 3 2 6011.75 5887.59 38.27 o -3 4 2 3849.77 3836.27 27.71 o 0 4 2 24214.71 24192.88 180.13 o -5 5 2 1825.35 1855.93 30.99 o -2 5 2 3011.33 2945.93 26.16 o -4 6 2 13138.50 13748.64 107.74 o -1 6 2 1082.14 1015.21 22.44 o -6 7 2 652.63 640.82 36.61 o -3 7 2 844.79 805.14 30.46 o 0 0 3 11680.40 9863.80 198.82 o -1 2 3 49070.50 48182.75 230.30 o -3 3 3 28407.27 28299.17 219.98 o 0 3 3 23667.27 22528.87 144.85 o -2 4 3 4699.07 4541.50 28.56 o -4 5 3 9832.96 9734.99 67.99 o -1 5 3 11626.61 11581.92 95.53 o -6 6 3 2064.30 2204.02 47.72 o -3 6 3 7626.27 7584.71 64.81 o 0 6 3 2067.59 1908.75 57.80 o -5 7 3 4145.51 4012.93 59.93 o -2 7 3 2848.97 2914.05 45.56 o -1 1 4 388.90 397.23 7.15 o 0 2 4 107138.07 110912.39 1009.48 o -2 3 4 353.48 359.96 5.80 o -4 4 4 38866.94 38786.20 277.69 o -1 4 4 194.84 160.74 5.79 o -3 5 4 80.46 71.25 8.36 o 0 5 4 208.36 177.40 21.65 o -5 6 4 262.87 281.74 14.10 o -2 6 4 18768.53 19228.61 149.87 o -4 7 4 259.24 255.55 17.69 o -1 7 4 199.89 206.18 22.54 o 0 1 5 92960.65 96091.63 1179.41 o -2 2 5 9859.72 12151.65 86.04 o -1 3 5 50442.03 51860.35 273.09 o -3 4 5 35032.05 36296.23 191.29 o 0 4 5 2702.21 2902.95 33.58 o -5 5 5 15542.50 15896.66 163.96 o -2 5 5 24533.82 25203.03 219.14 o -4 6 5 1198.31 1144.64 25.01 o -1 6 5 12936.88 12964.32 128.00 o -6 7 5 8299.74 8446.97 135.58 o -3 7 5 9110.23 9292.16 102.73 o 0 0 6 35774.21 30749.53 609.48 o -1 2 6 37.55 182.02 3.82 o -3 3 6 101.07 95.00 6.21 o 0 3 6 4.10 40.54 8.26 o -2 4 6 13295.31 12983.24 71.17 o -4 5 6 113.04 161.29 9.30 o -1 5 6 327.12 349.88 11.98 o -6 6 6 2712.68 2795.53 76.48 o -3 6 6 349.01 311.26 21.90 o 0 6 6 2718.10 2581.75 68.64 o -5 7 6 518.72 515.45 23.28 o -2 7 6 170.87 172.06 20.78 o -1 1 7 63154.03 60326.05 442.75 o 0 2 7 8299.42 8750.54 64.86 o -2 3 7 36355.90 35647.59 170.62 o -4 4 7 2600.33 2424.56 31.87 o -1 4 7 25819.65 25815.45 157.65 o -3 5 7 18396.45 18519.15 128.74 o 0 5 7 11507.74 11430.39 129.97 o -5 6 7 9509.16 10119.92 101.16 o -2 6 7 1396.42 1386.66 26.63 o -4 7 7 6626.46 6822.29 89.08 o 0 1 8 120.35 208.45 7.10 o -2 2 8 63793.84 64224.84 405.22 o -1 3 8 7.47 19.05 5.33 o -3 4 8 62.21 59.95 6.41 o 0 4 8 27002.78 27392.26 377.86 o -5 5 8 1.68 8.88 14.28 o -2 5 8 89.02 70.86 11.56 o -4 6 8 13681.02 14101.62 123.04 o -1 6 8 76.47 64.70 14.77 o -3 7 8 36.72 18.85 17.53 o 0 0 9 5105.18 6542.98 97.13 o -1 2 9 28181.23 28265.64 157.36 o -3 3 9 16090.57 16064.36 122.20 o 0 3 9 16445.07 16642.08 122.54 o -2 4 9 272.16 296.16 9.81 o -4 5 9 7247.03 7278.25 61.32 o -1 5 9 7123.39 6978.51 58.34 o -6 6 9 33.10 -11.93 28.06 o -3 6 9 5239.54 5031.40 58.27 o 0 6 9 33.67 42.19 26.70 o -5 7 9 2259.57 2261.94 52.49 o -2 7 9 2351.67 2343.45 47.16 o -1 1 10 15985.93 16698.95 163.04 o 0 2 10 86840.27 90016.35 597.40 o -2 3 10 11432.43 12332.05 70.31 o -4 4 10 41123.84 42714.50 389.51 o -1 4 10 6480.19 6793.00 53.57 o -3 5 10 4192.70 4179.64 42.78 o 0 5 10 4645.49 4487.29 69.94 o -5 6 10 2742.21 2638.16 49.13 o -2 6 10 22723.27 23031.97 211.66 o -4 7 10 2583.30 2424.48 45.15 o 0 1 11 6920.53 6904.02 65.32 o -2 2 11 38714.78 37608.36 262.70 o -1 3 11 4302.02 4343.10 40.68 o -3 4 11 2706.87 2632.84 28.89 o 0 4 11 18279.83 18296.10 225.97 o -5 5 11 1015.84 960.01 42.75 o -2 5 11 1516.95 1463.21 28.11 o -4 6 11 11429.20 11700.99 135.83 o -1 6 11 722.67 589.26 28.08 o -3 7 11 392.75 381.86 23.86 o 0 0 12 118979.95 116129.90 1442.73 o -1 2 12 16015.79 15864.40 109.76 o -3 3 12 11109.63 10938.34 106.78 o 0 3 12 9502.75 9391.88 95.17 o -2 4 12 51818.13 52598.41 436.30 o -4 5 12 4273.02 4319.86 81.40 o -1 5 12 4987.33 4697.43 57.69 o -6 6 12 15986.61 17034.32 260.58 o -3 6 12 3110.79 3079.45 49.83 o 0 6 12 16005.49 16235.27 249.41 o -1 1 13 3944.93 3540.65 39.03 o 0 2 13 2195.39 2054.25 26.42 o -2 3 13 2420.78 2342.79 25.44 o -4 4 13 1707.32 1623.55 34.89 o -1 4 13 1913.47 1918.94 28.18 o -3 5 13 1250.11 1199.06 29.26 o 0 5 13 495.87 530.32 35.90 o -5 6 13 468.69 484.78 25.56 o -2 6 13 1417.46 1310.67 33.98 o 0 1 14 5807.31 6345.33 61.33 o -2 2 14 63475.48 64160.45 907.13 o -1 3 14 3133.24 3245.09 28.89 o -3 4 14 2491.48 2490.99 29.82 o 0 4 14 31579.53 32706.23 395.83 o -5 5 14 894.31 811.87 36.71 o -2 5 14 2219.12 2172.80 45.05 o -4 6 14 17909.94 18303.79 226.72 o -1 6 14 656.29 531.08 29.00 o 0 0 15 903.09 808.22 66.19 o -1 2 15 34626.47 35324.36 301.36 o -3 3 15 22347.67 22430.23 349.17 o 0 3 15 23055.69 22932.72 232.38 o -2 4 15 712.50 654.69 24.71 o -4 5 15 11736.07 11704.63 129.57 o -1 5 15 11393.47 11097.86 140.90 o -3 6 15 8808.94 8724.93 102.58 o -1 1 16 118.37 162.59 11.41 o 0 2 16 10350.93 10463.54 109.07 o -2 3 16 181.45 173.62 11.79 o -4 4 16 5108.92 4918.59 98.22 o -1 4 16 195.08 216.12 13.35 o -3 5 16 151.38 153.55 16.45 o 0 5 16 281.26 297.79 40.13 o -2 6 16 2538.92 2650.97 53.29 o 0 1 17 23835.71 23952.79 363.61 o -2 2 17 1773.84 1778.45 42.16 o -1 3 17 18309.48 18551.92 165.60 o -3 4 17 12814.13 12972.82 150.08 o 0 4 17 799.93 642.73 46.75 o -5 5 17 8024.26 8431.18 150.77 o -2 5 17 8687.04 8902.80 113.81 o -4 6 17 392.70 386.25 27.49 o 0 0 18 35760.41 36164.85 1764.72 o -1 2 18 16.23 29.30 7.33 o -3 3 18 116.96 105.03 18.61 o 0 3 18 21.07 32.51 26.77 o -2 4 18 16503.60 16175.24 159.36 o -4 5 18 159.72 154.56 27.35 o -1 5 18 305.81 278.05 25.58 o -1 1 19 25471.55 25396.87 332.83 o 0 2 19 1.64 4.36 13.19 o -2 3 19 18994.11 18242.78 163.38 o -4 4 19 2.37 -1.75 35.70 o -1 4 19 13962.06 13769.20 171.77 o -3 5 19 10088.45 9846.20 115.59 o 0 1 20 2326.40 2337.15 71.37 o -2 2 20 14717.16 15262.48 182.19 o -1 3 20 1472.27 1404.54 31.74 o -3 4 20 930.21 844.52 28.35 o 0 4 20 7950.01 7952.02 139.98 o -2 5 20 700.09 643.40 35.57 o 0 0 21 897.18 1037.57 63.08 o -1 2 21 5317.04 5309.97 55.91 o -3 3 21 3916.82 4012.25 70.89 o 0 3 21 2927.97 2803.87 57.93 o -2 4 21 1033.70 985.63 29.65 o -1 1 22 3373.47 3513.40 72.77 o 0 2 22 37980.71 37504.65 396.59 o -2 3 22 2572.41 2660.98 46.31 o -4 4 22 22661.17 23321.36 361.14 o -1 4 22 1743.14 1738.67 40.65 o 0 1 23 2359.78 2356.17 44.29 o -2 2 23 2971.08 2930.58 66.04 o -1 3 23 1409.92 1415.23 30.98 o -3 4 23 1013.62 1018.83 43.04 o 0 0 24 31168.27 32038.35 622.56 o -1 2 24 10359.83 9807.36 89.54 o -3 3 24 7476.15 6860.76 160.48 o 0 3 24 8194.75 7778.29 155.77 o -1 1 25 3443.99 3676.33 61.57 o 0 2 25 1981.52 2047.20 56.17 o -2 3 25 2078.63 2064.08 43.17 o 0 1 26 247.68 317.47 29.22 o -2 2 26 14894.51 15509.50 202.88 o 0 0 27 1057.11 1056.48 84.47 o