# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' naj13 in I a -3 d' _shelx_refln_list_code 4 _shelx_F_calc_maximum 735.14 _exptl_crystal_F_000 2240.00 _reflns_d_resolution_high 0.7120 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z' '-y+1/4, x+3/4, z+1/4' 'y+1/4, x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'y, z, x' '-y+1/2, -z, x+1/2' 'y, -z, -x+1/2' '-y+1/2, z, -x' '-z+1/4, y+3/4, x+1/4' '-z+1/4, -y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' 'z+1/4, y+3/4, -x+3/4' 'z, x, y' '-z, x+1/2, -y+1/2' '-z, -x+1/2, y' 'z, -x, -y+1/2' '-x+1/4, -z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' 'x+3/4, -z+3/4, y+1/4' 'x+1/4, z+3/4, -y+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1, -y+1/2, z+1' '-x+1, y+1/2, -z+1/2' '-y+3/4, x+5/4, z+3/4' 'y+3/4, x+5/4, -z+5/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/2, z+1/2, x+1/2' '-y+1, -z+1/2, x+1' 'y+1/2, -z+1/2, -x+1' '-y+1, z+1/2, -x+1/2' '-z+3/4, y+5/4, x+3/4' '-z+3/4, -y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+5/4' 'z+3/4, y+5/4, -x+5/4' 'z+1/2, x+1/2, y+1/2' '-z+1/2, x+1, -y+1' '-z+1/2, -x+1, y+1/2' 'z+1/2, -x+1/2, -y+1' '-x+3/4, -z+3/4, -y+3/4' '-x+3/4, z+5/4, y+3/4' 'x+5/4, -z+5/4, y+3/4' 'x+3/4, z+5/4, -y+5/4' '-x, -y, -z' '-x, y, z-1/2' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, -x-3/4, z-3/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, x-1/4, z-1/4' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-y, z, x-1/2' 'y-1/2, -z, x' 'z-1/4, -y-3/4, -x-1/4' 'z-1/4, y-1/4, x-1/4' '-z-1/4, y-1/4, -x-3/4' '-z-1/4, -y-3/4, x-3/4' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z, x-1/2, -y' '-z, x, y-1/2' 'x-1/4, z-1/4, y-1/4' 'x-1/4, -z-3/4, -y-1/4' '-x-3/4, z-3/4, -y-1/4' '-x-1/4, -z-3/4, y-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z' 'x, y+1/2, -z' 'x, -y+1/2, z+1/2' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, -x-1/4, z-1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, x+1/4, z+1/4' '-y+1/2, -z+1/2, -x+1/2' 'y, z+1/2, -x' '-y+1/2, z+1/2, x' 'y, -z+1/2, x+1/2' 'z+1/4, -y-1/4, -x+1/4' 'z+1/4, y+1/4, x+1/4' '-z+1/4, y+1/4, -x-1/4' '-z+1/4, -y-1/4, x-1/4' '-z+1/2, -x+1/2, -y+1/2' 'z+1/2, -x, y' 'z+1/2, x, -y+1/2' '-z+1/2, x+1/2, y' 'x+1/4, z+1/4, y+1/4' 'x+1/4, -z-1/4, -y+1/4' '-x-1/4, z-1/4, -y+1/4' '-x+1/4, -z-1/4, y-1/4' _cell_length_a 12.2500 _cell_length_b 12.2500 _cell_length_c 12.2500 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 2 42228.89 48712.63 928.25 o 0 2 2 8553.41 9649.36 349.92 o 1 2 3 32031.31 35949.18 349.41 o 2 3 3 83909.19 91635.20 516.02 o 0 0 4 416701.63 458544.50 10382.70 o 0 2 4 282728.31 303058.78 5556.33 o 2 2 4 189422.16 188329.03 1202.84 o 1 3 4 13611.34 16359.95 270.31 o 0 4 4 1301.42 2383.69 63.20 o 4 4 4 218334.55 219816.42 999.00 o 1 2 5 2393.36 2618.08 40.47 o 2 3 5 1571.62 1558.58 35.43 o 1 4 5 173.73 254.67 18.12 o 3 4 5 1578.95 1775.21 53.31 o 2 5 5 7221.17 7397.58 98.46 o 1 1 6 796.99 1301.87 44.89 o 0 2 6 18967.21 20598.48 252.43 o 1 3 6 26446.49 28031.24 333.86 o 3 3 6 9704.54 9373.73 103.64 o 0 4 6 217728.45 218685.41 3468.00 o 2 4 6 249214.78 243778.16 1892.52 o 1 5 6 11085.58 11242.46 119.58 o 3 5 6 31084.31 30701.18 208.63 o 5 5 6 8452.78 8381.74 104.12 o 0 6 6 283.59 289.72 21.23 o 4 6 6 134154.61 130335.04 1211.26 o 1 2 7 18128.40 18994.36 174.76 o 2 3 7 22523.54 22490.30 153.90 o 1 4 7 3861.98 4051.49 56.36 o 3 4 7 1062.22 921.54 27.20 o 2 5 7 25624.07 24933.42 234.41 o 4 5 7 3534.31 3435.92 68.96 o 1 6 7 30049.45 28837.00 358.25 o 3 6 7 10684.20 10104.78 85.35 o 5 6 7 3561.12 3798.01 55.18 o 2 7 7 3767.91 3642.81 132.04 o 6 7 7 15365.48 15211.66 146.44 o 0 0 8 540432.81 518847.75 7263.85 o 0 2 8 776.22 733.89 20.97 o 2 2 8 4887.64 4884.11 128.92 o 1 3 8 79.87 185.17 32.45 o 0 4 8 171929.47 165756.69 2030.93 o 2 4 8 123670.64 119568.77 906.05 o 4 4 8 3664.88 3391.41 74.96 o 1 5 8 3732.34 3402.44 54.74 o 3 5 8 6863.78 6411.46 72.71 o 0 6 8 3.57 84.98 27.92 o 2 6 8 180.30 552.34 127.62 o 4 6 8 83430.09 81721.14 502.91 o 6 6 8 304.65 500.57 51.42 o 1 7 8 94.09 317.36 68.23 o 3 7 8 2161.81 1990.23 45.38 o 5 7 8 758.05 738.31 20.13 o 0 8 8 344994.59 312777.28 4522.17 o 4 8 8 67976.31 66274.07 611.17 o 8 8 8 195614.45 197396.53 1047.48 o 1 2 9 10836.33 10470.12 88.25 o 2 3 9 6402.65 6290.43 66.18 o 1 4 9 6907.92 6482.65 66.50 o 3 4 9 1575.11 1563.07 39.83 o 2 5 9 13443.17 12741.82 93.14 o 4 5 9 233.53 428.31 54.93 o 1 6 9 6519.46 6568.81 69.24 o 3 6 9 4391.92 4322.54 64.01 o 5 6 9 6812.47 6551.04 71.58 o 2 7 9 10234.89 9747.11 106.26 o 4 7 9 706.82 724.32 25.73 o 6 7 9 1464.53 1594.06 41.69 o 1 8 9 1040.30 1070.38 29.22 o 3 8 9 151.31 186.50 31.10 o 5 8 9 641.87 684.96 19.19 o 7 8 9 11.40 34.51 33.43 o 2 9 9 3415.31 3281.24 142.06 o 6 9 9 16626.73 16322.71 160.91 o 1 1 10 19309.10 18799.73 348.27 o 0 2 10 5816.27 5541.38 68.95 o 1 3 10 8841.91 8540.05 77.84 o 3 3 10 6893.37 6837.55 100.95 o 0 4 10 93415.70 89680.16 702.36 o 2 4 10 110760.10 105585.32 385.06 o 1 5 10 6142.20 6082.64 68.14 o 3 5 10 5259.78 4985.98 63.84 o 5 5 10 6656.15 6515.32 102.85 o 0 6 10 420.21 448.82 16.71 o 2 6 10 300.18 519.88 55.81 o 4 6 10 60826.09 59758.89 421.54 o 1 7 10 3944.22 3578.12 57.97 o 3 7 10 5760.41 5654.65 104.38 o 5 7 10 7190.78 7073.14 75.56 o 7 7 10 4907.15 5065.23 96.32 o 0 8 10 34.41 183.98 25.68 o 2 8 10 511.18 602.66 27.03 o 4 8 10 53445.65 52619.81 361.93 o 6 8 10 889.22 901.40 27.31 o 1 9 10 5541.11 5390.65 84.76 o 3 9 10 6475.98 6146.68 103.79 o 5 9 10 6044.29 5951.60 73.08 o 7 9 10 4646.01 4837.36 69.04 o 9 9 10 1713.12 1813.66 70.18 o 0 10 10 14987.86 13381.11 167.20 o 4 10 10 43856.22 44195.15 387.46 o 8 10 10 233.95 244.37 53.16 o 1 2 11 8182.03 7906.26 75.66 o 2 3 11 8153.14 7800.76 76.84 o 1 4 11 2128.85 1957.20 44.46 o 3 4 11 0.28 77.34 29.38 o 2 5 11 12593.83 12126.80 94.34 o 4 5 11 23.50 17.79 30.52 o 1 6 11 8106.85 7623.25 117.54 o 3 6 11 921.13 1025.07 36.33 o 5 6 11 5357.36 5009.57 68.03 o 2 7 11 3766.01 3931.86 83.76 o 4 7 11 2056.54 1931.36 48.67 o 6 7 11 3779.32 3810.70 61.78 o 1 8 11 587.23 624.75 22.48 o 3 8 11 454.93 403.62 23.98 o 5 8 11 962.32 1027.43 29.24 o 7 8 11 114.36 191.15 34.89 o 2 9 11 4083.77 3982.37 63.29 o 4 9 11 183.54 198.10 28.38 o 6 9 11 9079.75 9049.00 89.99 o 8 9 11 6.56 79.64 35.24 o 1 10 11 4209.29 4173.23 113.26 o 3 10 11 6255.38 6076.83 74.95 o 5 10 11 4661.27 4802.14 121.05 o 7 10 11 3205.42 3388.84 62.98 o 2 11 11 3027.27 3052.00 83.71 o 6 11 11 6231.04 6722.72 115.34 o 0 0 12 37595.92 37792.61 427.68 o 0 2 12 67768.91 63617.14 282.95 o 2 2 12 101395.95 95217.57 386.65 o 1 3 12 665.26 636.08 27.16 o 0 4 12 1483.87 1665.71 67.42 o 2 4 12 17.94 7.97 31.90 o 4 4 12 31426.26 31072.74 355.76 o 1 5 12 64.66 156.91 29.92 o 3 5 12 745.66 731.31 22.95 o 0 6 12 42915.87 41529.44 400.12 o 2 6 12 39759.52 38607.86 207.17 o 4 6 12 81.38 146.20 37.87 o 6 6 12 42897.80 42944.19 615.27 o 1 7 12 70.36 100.93 33.60 o 3 7 12 1014.80 945.31 25.44 o 5 7 12 24.90 88.96 39.95 o 0 8 12 42909.53 42484.77 507.69 o 2 8 12 38473.30 37301.89 402.82 o 4 8 12 174.16 401.56 58.14 o 6 8 12 31631.65 32844.59 164.40 o 8 8 12 29448.27 32348.16 232.67 o 1 9 12 88.99 119.85 33.75 o 3 9 12 68.29 31.12 34.21 o 5 9 12 13.70 24.76 37.64 o 7 9 12 124.46 217.63 32.57 o 0 10 12 26647.63 26279.78 328.05 o 2 10 12 34085.54 34006.58 363.91 o 4 10 12 0.50 31.52 34.97 o 6 10 12 31786.32 34632.57 170.38 o 1 11 12 190.52 233.28 36.84 o 3 11 12 65.15 65.87 35.74 o 5 11 12 74.34 157.40 36.71 o 0 12 12 51.26 142.87 51.64 o 1 2 13 8906.83 8466.96 82.17 o 2 3 13 3794.81 3558.28 68.54 o 1 4 13 14.41 87.15 25.77 o 3 4 13 68.65 62.42 32.56 o 2 5 13 13149.75 12456.25 135.38 o 4 5 13 413.84 385.02 23.20 o 1 6 13 7805.99 7509.91 95.38 o 3 6 13 5644.78 5330.03 71.17 o 5 6 13 2078.76 2179.06 50.98 o 2 7 13 1547.85 1606.48 43.67 o 4 7 13 18.86 88.98 33.53 o 6 7 13 3929.18 4047.80 64.92 o 1 8 13 121.92 148.96 35.51 o 3 8 13 731.56 712.59 36.04 o 5 8 13 1253.05 1187.99 32.17 o 7 8 13 314.74 395.75 26.19 o 2 9 13 4090.47 3979.61 64.41 o 4 9 13 15.30 122.83 28.91 o 6 9 13 2295.73 2538.89 57.61 o 1 10 13 2142.10 2256.25 62.58 o 3 10 13 2854.76 3153.47 74.57 o 5 10 13 3057.65 3404.79 61.76 o 2 11 13 1560.34 1643.22 44.00 o 1 1 14 8424.30 8100.29 115.84 o 0 2 14 588.23 610.15 25.46 o 1 3 14 2225.99 2119.64 50.77 o 3 3 14 4147.08 4247.58 91.18 o 0 4 14 33464.69 33440.98 162.28 o 2 4 14 54629.10 52021.62 221.53 o 1 5 14 6848.47 6787.21 80.36 o 3 5 14 2453.74 2569.89 55.12 o 5 5 14 5091.84 5248.64 104.01 o 0 6 14 84.14 148.20 35.05 o 2 6 14 57.37 50.36 34.40 o 4 6 14 26951.93 27833.91 233.63 o 1 7 14 1415.14 1524.05 40.16 o 3 7 14 2868.70 2909.37 57.76 o 5 7 14 3759.39 3900.36 67.23 o 7 7 14 959.89 1141.66 44.78 o 0 8 14 154.98 268.23 29.88 o 2 8 14 77.50 105.11 33.72 o 4 8 14 22904.65 24062.42 308.35 o 6 8 14 561.24 680.81 22.93 o 1 9 14 3465.19 3748.98 77.22 o 3 9 14 3654.65 3999.62 66.23 o 0 10 14 1176.02 1334.10 36.09 o 1 2 15 2089.16 2065.87 48.82 o 2 3 15 991.87 1043.18 38.53 o 1 4 15 49.41 87.99 35.65 o 3 4 15 437.03 416.34 28.88 o 2 5 15 4491.48 4395.46 66.39 o 4 5 15 174.80 226.84 35.57 o 1 6 15 4443.43 4529.99 88.02 o 3 6 15 3503.65 3532.40 62.30 o 5 6 15 3389.28 3462.92 65.60 o 2 7 15 3242.84 3382.22 61.73 o 4 7 15 1.17 14.18 42.59 o 1 8 15 653.65 606.74 23.48 o 0 0 16 77628.43 78244.18 1005.56 o 0 2 16 165.42 235.95 25.90 o 2 2 16 111.53 215.77 50.83 o 1 3 16 314.52 309.50 27.77 o 0 4 16 23789.44 24261.13 179.22 o 2 4 16 25402.04 25466.79 146.35 o 4 4 16 245.86 299.50 90.09 o 1 5 16 6.93 45.73 29.46 o 3 5 16 176.52 179.52 37.07 o 0 6 16 149.14 194.79 34.24 o 2 6 16 12.95 81.92 36.92 o 1 2 17 3388.42 3323.33 62.70 o