# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' KNAV10 POM' _shelx_refln_list_code 4 _shelx_F_calc_maximum 952.20 _exptl_crystal_F_000 2864.00 _reflns_d_resolution_high 0.7699 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.7380 _cell_length_b 12.6360 _cell_length_c 20.0420 _cell_angle_alpha 90.000 _cell_angle_beta 116.114 _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 223927.28 235496.94 979.97 o 4 0 0 22304.91 25272.76 244.53 o 6 0 0 15613.45 13044.68 218.17 o 8 0 0 362387.69 380442.19 1509.30 o 10 0 0 5563.49 5063.07 185.52 o 12 0 0 9763.34 10956.72 287.68 o 14 0 0 9055.76 9513.35 296.28 o 16 0 0 2488.76 2474.92 202.09 o 18 0 0 43222.46 42445.42 730.62 o 20 0 0 10743.60 10385.64 405.49 o 1 1 0 183293.91 182191.45 785.90 o 3 1 0 4963.21 5635.16 119.83 o 5 1 0 7234.08 7784.66 163.76 o 7 1 0 66266.80 68775.59 547.81 o 9 1 0 35363.18 37469.42 448.01 o 11 1 0 72482.90 73030.81 705.52 o 13 1 0 214.84 286.81 101.66 o 15 1 0 1896.29 2082.62 183.21 o 17 1 0 8212.34 8715.26 337.25 o 19 1 0 18163.90 18111.76 509.56 o 0 2 0 2031.12 2925.67 78.32 o 2 2 0 97350.55 103039.23 446.51 o 4 2 0 24028.89 24084.96 262.62 o 6 2 0 715.61 856.01 94.29 o 8 2 0 1024.97 996.15 101.70 o 10 2 0 3126.50 3401.62 165.13 o 12 2 0 4100.04 4092.32 200.20 o 14 2 0 3707.94 3445.64 204.87 o 16 2 0 3113.52 3575.48 217.61 o 18 2 0 1868.18 1515.37 185.89 o 20 2 0 530.99 727.16 162.26 o 1 3 0 2788.51 2939.55 98.55 o 3 3 0 240050.23 239940.16 926.10 o 5 3 0 45647.63 47711.18 417.42 o 7 3 0 3495.43 2877.33 136.21 o 9 3 0 186.34 210.73 92.91 o 11 3 0 4498.07 5318.15 212.38 o 13 3 0 5423.91 5244.37 230.60 o 15 3 0 1590.43 1919.45 190.60 o 17 3 0 2447.41 2063.90 202.08 o 19 3 0 3044.49 2398.20 231.74 o 0 4 0 54811.55 59057.28 407.20 o 2 4 0 191692.86 200794.44 845.78 o 4 4 0 3611.81 8327.47 171.35 o 6 4 0 474.97 179.79 80.13 o 8 4 0 7705.83 8033.04 223.52 o 10 4 0 34095.99 36075.91 507.97 o 12 4 0 8884.11 10580.93 314.54 o 14 4 0 77088.84 80027.01 907.02 o 16 4 0 35733.23 35806.92 653.74 o 18 4 0 3472.63 3312.03 260.06 o 20 4 0 8839.43 9020.23 393.18 o 1 5 0 3249.50 3990.27 132.20 o 3 5 0 17008.38 13412.87 224.16 o 5 5 0 8427.86 10426.85 214.24 o 7 5 0 9409.86 10415.76 237.18 o 9 5 0 2410.19 2820.44 160.36 o 11 5 0 9415.11 10119.47 301.78 o 13 5 0 8244.20 8912.85 309.01 o 15 5 0 7611.10 7897.89 317.67 o 17 5 0 13924.71 13942.65 438.94 o 19 5 0 242.77 -49.82 152.83 o 0 6 0 15984.65 19448.70 287.68 o 2 6 0 44951.91 45786.53 437.90 o 4 6 0 3549.55 4012.53 148.34 o 6 6 0 10938.54 11342.49 248.12 o 8 6 0 752.48 799.99 101.68 o 10 6 0 1772.35 1880.65 155.60 o 12 6 0 2349.39 2156.36 186.60 o 14 6 0 3496.42 3199.88 234.48 o 16 6 0 400.54 553.44 149.47 o 18 6 0 2432.53 2664.61 237.09 o 1 7 0 5685.87 6769.21 190.30 o 3 7 0 83.58 148.79 74.06 o 5 7 0 9.37 -72.04 72.04 o 7 7 0 2406.26 2497.65 147.55 o 9 7 0 123.57 237.66 90.89 o 11 7 0 32908.66 31824.21 539.32 o 13 7 0 8.36 269.29 109.74 o 15 7 0 1313.29 1456.62 179.80 o 17 7 0 1499.84 1509.17 193.95 o 0 8 0 601459.50 621798.69 2289.27 o 2 8 0 6849.08 7252.54 209.90 o 4 8 0 5466.75 5558.55 193.58 o 6 8 0 13490.12 13332.99 299.53 o 8 8 0 63173.56 62804.14 683.67 o 10 8 0 10131.71 10352.90 312.56 o 12 8 0 6066.33 6612.26 275.76 o 14 8 0 4368.05 4805.56 260.12 o 16 8 0 2280.13 2663.21 230.35 o 18 8 0 28878.76 28749.41 687.93 o 1 9 0 163726.09 165371.69 1067.58 o 3 9 0 12385.82 12307.65 293.35 o 5 9 0 26.70 30.30 85.50 o 7 9 0 33976.35 32517.24 499.63 o 9 9 0 9390.97 9148.37 286.16 o 11 9 0 35931.89 36014.20 594.28 o 13 9 0 757.07 588.50 148.81 o 15 9 0 396.31 407.33 139.37 o 17 9 0 9556.20 8986.56 386.50 o 0 10 0 27423.57 27420.78 450.03 o 2 10 0 3211.84 3308.02 170.49 o 4 10 0 22362.96 21593.37 411.28 o 6 10 0 157.86 269.97 96.27 o 8 10 0 829.75 981.77 124.57 o 10 10 0 590.07 764.22 131.97 o 12 10 0 245.18 176.39 126.57 o 14 10 0 111.01 348.74 129.93 o 16 10 0 840.92 727.20 172.37 o 1 11 0 6248.46 6476.12 242.10 o 3 11 0 16299.82 16464.08 374.61 o 5 11 0 3127.32 3085.89 187.31 o 7 11 0 915.88 967.64 135.35 o 9 11 0 142.24 52.51 102.33 o 11 11 0 876.91 1193.18 146.12 o 13 11 0 81.45 -45.78 116.47 o 15 11 0 82.16 107.72 134.65 o 0 12 0 7489.11 7922.19 279.92 o 2 12 0 40446.34 38019.26 612.80 o 4 12 0 52128.14 53975.50 724.20 o 6 12 0 8068.88 8938.89 313.66 o 8 12 0 4213.06 4147.04 233.16 o 10 12 0 2481.77 2604.10 206.79 o 12 12 0 1913.25 1842.00 197.33 o 14 12 0 19100.66 18280.72 528.47 o 1 13 0 207.34 357.50 111.76 o 3 13 0 25594.44 26802.90 529.64 o 5 13 0 5443.16 5592.74 265.58 o 7 13 0 1149.64 1501.00 164.98 o 9 13 0 297.91 -96.28 119.84 o 11 13 0 3915.72 4532.42 268.16 o 0 14 0 71.73 0.00 107.04 o 2 14 0 6489.48 6150.74 285.86 o 4 14 0 4694.80 4613.66 254.07 o 6 14 0 4827.26 4696.57 263.50 o 8 14 0 43.80 151.48 115.12 o 10 14 0 402.20 63.96 140.71 o 1 15 0 115.97 176.39 116.47 o 3 15 0 891.41 740.01 146.79 o 5 15 0 1396.79 1487.58 181.82 o 7 15 0 210.38 286.80 123.88 o 0 16 0 34611.20 33570.82 705.06 o 2 16 0 2013.43 2192.90 204.74 o 4 16 0 886.06 1031.56 164.30 o -19 1 1 486.82 437.64 143.41 o -17 1 1 34.09 138.68 113.78 o -15 1 1 267.64 305.66 102.34 o -13 1 1 20.05 -89.54 89.54 o -11 1 1 2685.05 2646.24 149.60 o -9 1 1 634.05 724.58 90.24 o -7 1 1 1989.06 1544.70 100.42 o -5 1 1 3197.78 2939.67 111.35 o -3 1 1 389.96 468.11 59.95 o -1 1 1 4315.33 3242.62 58.46 o 1 1 1 2488.13 2293.76 62.89 o 3 1 1 1379.41 1311.88 86.96 o 5 1 1 2591.29 2472.92 118.01 o 7 1 1 5032.78 4302.41 153.87 o 9 1 1 908.39 662.69 99.00 o 11 1 1 984.72 1049.22 120.55 o 13 1 1 20.54 46.45 100.31 o 15 1 1 35.05 -109.06 109.06 o 17 1 1 3.80 344.02 125.22 o 19 1 1 6.04 284.10 129.26 o -20 2 1 2.37 -116.47 116.47 o -18 2 1 33.58 211.39 111.76 o -16 2 1 155.71 324.51 111.09 o -14 2 1 4.96 262.56 105.70 o -12 2 1 396.31 455.16 94.26 o -10 2 1 249.88 253.83 84.83 o -8 2 1 250.56 216.13 76.08 o -6 2 1 798.73 1157.15 97.66 o -4 2 1 366.00 422.24 69.36 o -2 2 1 2.33 -55.88 55.88 o 0 2 1 3.97 18.18 49.15 o 2 2 1 251.96 519.86 65.99 o 4 2 1 944.49 858.94 86.90 o 6 2 1 2579.23 3087.61 131.46 o 8 2 1 492.08 420.85 88.88 o 10 2 1 654.55 712.43 107.74 o 12 2 1 4.94 203.99 95.60 o 14 2 1 84.21 -16.16 105.70 o 16 2 1 330.79 208.04 137.35 o 18 2 1 4.38 -63.96 118.49 o 20 2 1 32.70 85.50 125.89 o -19 3 1 20.77 -119.16 119.16 o -17 3 1 7.70 344.69 117.81 o -15 3 1 1026.24 703.70 131.31 o -13 3 1 428.51 348.77 96.96 o -11 3 1 1116.36 1006.17 113.82 o -9 3 1 43.57 90.89 72.04 o -7 3 1 312.56 352.15 79.45 o -5 3 1 8586.50 8576.58 177.99 o -3 3 1 2923.24 2608.67 107.96 o -1 3 1 26.48 224.86 65.98 o 1 3 1 1513.61 1926.00 88.99 o 3 3 1 1971.24 1608.57 91.69 o 5 3 1 8361.69 9190.98 196.14 o 7 3 1 559.05 756.89 96.97 o 9 3 1 4.21 -84.83 84.83 o 11 3 1 792.19 1033.65 127.94 o 13 3 1 845.00 922.53 131.98 o 15 3 1 1142.15 1162.31 154.88 o 17 3 1 131.03 276.70 124.55 o 19 3 1 0.22 -126.57 126.57 o -20 4 1 0.40 -68.67 128.59 o -18 4 1 55.73 1.35 123.20 o -16 4 1 133.46 399.91 141.38 o -14 4 1 424.85 609.33 123.21 o -12 4 1 203.69 300.28 98.97 o -10 4 1 1229.54 1254.07 125.95 o -8 4 1 12.75 158.21 71.36 o -6 4 1 4977.59 5122.19 159.94 o -4 4 1 6767.37 6966.59 163.57 o -2 4 1 769.11 758.45 83.52 o 0 4 1 4914.89 5452.08 133.77 o 2 4 1 4534.26 4059.40 123.56 o 4 4 1 7050.90 7612.50 170.98 o 6 4 1 4703.29 4802.24 163.27 o 8 4 1 52.81 -47.80 84.15 o 10 4 1 15.57 23.56 97.62 o 12 4 1 449.48 281.44 123.22 o 14 4 1 1204.94 1099.71 165.66 o 16 4 1 458.31 339.34 136.01 o 18 4 1 88.74 -89.54 135.32 o -19 5 1 71.06 -43.09 129.26 o -17 5 1 0.61 352.77 138.01 o -15 5 1 243.53 90.22 116.47 o -13 5 1 364.01 504.29 109.75 o -11 5 1 855.15 970.37 119.19 o -9 5 1 520.32 620.15 96.96 o -7 5 1 20.75 -32.99 73.38 o -5 5 1 407.97 594.57 80.80 o -3 5 1 92.56 179.76 71.37 o -1 5 1 2792.99 3290.63 121.38 o 1 5 1 1433.58 2095.43 101.74 o 3 5 1 200.51 -65.98 65.98 o 5 5 1 512.85 424.23 77.44 o 7 5 1 109.64 180.43 77.42 o 9 5 1 13.50 -87.52 87.52 o 11 5 1 167.17 41.07 113.11 o 13 5 1 16.16 -107.72 107.72 o 15 5 1 40.83 -3.37 119.16 o 17 5 1 20.87 -128.59 128.59 o 19 5 1 1.86 293.52 157.53 o -18 6 1 11.06 -80.11 119.16 o -16 6 1 118.43 74.06 109.74 o -14 6 1 375.01 307.69 125.23 o -12 6 1 371.67 415.42 109.07 o -10 6 1 972.83 860.64 115.16 o -8 6 1 0.56 8.08 71.36 o -6 6 1 317.24 449.77 84.16 o -4 6 1 830.09 620.27 88.90 o -2 6 1 475.68 375.07 78.11 o 0 6 1 1931.18 1871.30 107.14 o 2 6 1 1066.53 1238.00 98.34 o 4 6 1 71.79 123.88 67.32 o 6 6 1 270.92 395.90 85.51 o 8 6 1 94.81 69.34 80.79 o 10 6 1 1059.00 882.87 123.24 o 12 6 1 304.32 422.14 118.50 o 14 6 1 8.51 255.15 133.97 o 16 6 1 3.03 111.75 136.66 o 18 6 1 33.23 30.97 132.63 o -19 7 1 32.48 -14.14 131.28 o -17 7 1 51.97 14.81 113.78 o -15 7 1 86.04 86.17 118.49 o -13 7 1 12.06 33.66 102.33 o -11 7 1 209.18 287.48 104.36 o -9 7 1 669.15 627.57 109.76 o -7 7 1 530.02 521.17 98.31 o -5 7 1 348.46 270.67 94.26 o -3 7 1 9.54 138.01 72.71 o -1 7 1 50.41 123.88 69.34 o 1 7 1 3109.79 2970.05 136.17 o 3 7 1 772.83 642.45 90.91 o 5 7 1 552.14 529.93 90.23 o 7 7 1 126.14 -47.80 82.81 o 9 7 1 669.55 608.04 113.80 o 11 7 1 15.38 63.96 98.29 o 13 7 1 190.49 222.85 115.80 o 15 7 1 4.03 -119.83 119.83 o 17 7 1 11.42 -18.18 137.34 o -18 8 1 86.65 192.54 144.75 o -16 8 1 0.54 191.20 121.18 o -14 8 1 15.28 -53.18 113.77 o -12 8 1 1165.50 1292.97 163.64 o -10 8 1 2574.05 2565.45 173.81 o -8 8 1 4116.95 4018.72 192.78 o -6 8 1 777.76 627.60 104.38 o -4 8 1 41.03 -83.48 83.48 o -2 8 1 7974.26 7903.08 221.46 o 0 8 1 6594.70 6345.77 211.23 o 2 8 1 4072.84 4294.74 169.90 o 4 8 1 1204.42 1432.53 122.58 o 6 8 1 3.32 165.61 89.54 o 8 8 1 879.53 1037.70 128.62 o 10 8 1 506.25 -111.10 111.10 o 12 8 1 257.06 108.40 118.49 o 14 8 1 217.72 232.95 123.88 o 16 8 1 13.81 111.76 133.30 o -17 9 1 8.20 -1.35 122.53 o -15 9 1 276.71 355.48 135.33 o -13 9 1 8.41 47.13 105.70 o -11 9 1 0.26 -117.14 117.14 o -9 9 1 1248.11 1309.19 138.06 o -7 9 1 351.67 103.69 102.34 o -5 9 1 3.85 162.25 92.90 o -3 9 1 7.61 -80.11 80.11 o -1 9 1 1401.32 1384.79 138.75 o 1 9 1 2721.68 2857.03 165.76 o 3 9 1 448.37 356.86 91.57 o 5 9 1 1550.87 1340.34 132.01 o 7 9 1 1167.48 1150.92 141.42 o 9 9 1 0.07 -27.60 96.27 o 11 9 1 219.25 368.95 117.15 o 13 9 1 134.13 309.69 131.96 o 15 9 1 172.05 237.66 128.59 o -16 10 1 45.11 -133.30 133.30 o -14 10 1 35.83 -114.45 119.83 o -12 10 1 100.04 229.57 115.12 o -10 10 1 269.12 394.53 113.78 o -8 10 1 304.59 321.15 106.38 o -6 10 1 614.06 710.37 112.45 o -4 10 1 186.24 130.61 92.91 o -2 10 1 99.04 -84.83 84.83 o 0 10 1 553.84 678.72 114.47 o 2 10 1 143.72 39.05 92.24 o 4 10 1 487.16 601.27 111.10 o 6 10 1 310.57 390.50 107.72 o 8 10 1 59.99 15.48 102.33 o 10 10 1 213.68 538.61 116.47 o 12 10 1 36.91 187.16 110.41 o 14 10 1 50.68 -59.24 122.53 o -15 11 1 58.47 129.93 142.05 o -13 11 1 0.46 -113.10 113.10 o -11 11 1 0.05 28.28 112.43 o -9 11 1 173.42 239.68 114.45 o -7 11 1 291.20 157.55 110.42 o -5 11 1 69.13 -67.32 92.23 o -3 11 1 83.79 158.21 99.64 o -1 11 1 128.00 283.44 97.62 o 1 11 1 36.97 -90.89 90.89 o 3 11 1 895.30 847.12 122.56 o 5 11 1 2.47 -43.09 95.60 o 7 11 1 227.02 160.24 105.03 o 9 11 1 1.56 58.57 102.33 o 11 11 1 0.68 37.70 111.08 o 13 11 1 3.40 -75.40 120.51 o -14 12 1 11.74 -133.97 133.97 o -12 12 1 5.21 -60.59 113.10 o -10 12 1 1066.61 935.33 162.29 o -8 12 1 97.56 292.18 133.97 o -6 12 1 2.82 -69.34 103.68 o -4 12 1 52.57 181.10 117.14 o -2 12 1 370.19 176.40 121.19 o 0 12 1 824.49 779.08 123.23 o 2 12 1 436.05 585.09 144.09 o 4 12 1 361.17 519.10 138.70 o 6 12 1 412.34 299.61 133.31 o 8 12 1 391.19 205.35 123.21 o 10 12 1 204.88 335.95 143.40 o 12 12 1 297.19 93.58 135.33 o -11 13 1 550.38 129.95 148.80 o -9 13 1 722.70 608.69 154.19 o -7 13 1 111.12 36.35 117.82 o -5 13 1 92.08 100.31 107.72 o -3 13 1 187.16 280.75 125.22 o -1 13 1 297.21 258.54 111.09 o 1 13 1 106.41 127.24 106.37 o 3 13 1 0.07 420.76 117.14 o 5 13 1 90.98 208.70 123.20 o 7 13 1 24.96 -119.16 119.16 o 9 13 1 4.58 187.16 117.14 o 11 13 1 9.62 238.99 127.91 o -10 14 1 16.74 -117.81 117.81 o -8 14 1 72.97 -127.91 127.91 o -6 14 1 256.88 -37.03 124.55 o -4 14 1 719.74 843.01 143.42 o -2 14 1 71.86 79.44 113.78 o 0 14 1 483.84 779.00 135.33 o 2 14 1 49.88 158.88 114.45 o 4 14 1 27.60 245.05 127.24 o 6 14 1 40.28 -18.18 121.85 o 8 14 1 17.27 0.00 124.55 o 10 14 1 2.85 181.10 127.91 o -7 15 1 9.37 -3.37 131.28 o -5 15 1 1.80 66.65 122.53 o -3 15 1 70.32 65.30 105.02 o -1 15 1 295.89 469.27 129.94 o 1 15 1 22.22 -108.39 108.39 o 3 15 1 107.28 230.92 123.88 o 5 15 1 13.63 -98.96 98.96 o 7 15 1 225.82 -132.63 132.63 o -4 16 1 131.42 377.69 132.63 o -2 16 1 278.90 181.11 125.23 o 0 16 1 81.44 204.66 174.37 o 2 16 1 68.43 -125.22 125.22 o 4 16 1 50.17 12.79 145.42 o -20 0 2 43597.75 41586.43 752.73 o -18 0 2 17095.82 16219.19 446.74 o -16 0 2 4792.71 4116.38 221.76 o -14 0 2 19980.01 20753.21 413.70 o -12 0 2 203221.17 197794.06 1204.54 o -10 0 2 73989.38 76870.92 640.19 o -8 0 2 38762.32 39032.43 400.73 o -6 0 2 58014.96 56337.08 412.47 o -4 0 2 57959.51 59776.88 343.88 o -2 0 2 215841.48 215281.92 945.41 o 0 0 2 416478.47 416761.75 2952.72 o 2 0 2 9670.34 10437.60 155.19 o 4 0 2 138323.78 147621.69 698.30 o 6 0 2 906679.81 943477.44 4087.55 o 8 0 2 403588.38 434643.25 1723.15 o 10 0 2 10649.90 9877.37 271.63 o 12 0 2 16803.36 15674.74 360.61 o 14 0 2 14101.27 14054.43 377.71 o 16 0 2 4094.90 3723.79 237.88 o 18 0 2 22100.83 22808.80 558.03 o -21 1 2 1286.68 1118.51 175.76 o -19 1 2 8943.82 8631.38 346.04 o -17 1 2 3385.92 3546.72 219.65 o -15 1 2 5524.13 5115.32 232.61 o -13 1 2 12503.01 12983.54 316.28 o -11 1 2 61917.82 62148.85 615.85 o -9 1 2 158.41 43.09 77.43 o -7 1 2 17.11 111.76 70.02 o -5 1 2 108161.58 108642.10 546.86 o -3 1 2 27790.22 28258.85 213.57 o -1 1 2 142794.44 123547.59 3301.08 o 1 1 2 3932.18 3836.15 89.34 o 3 1 2 15561.07 16693.31 213.51 o 5 1 2 167636.56 183390.97 873.22 o 7 1 2 33178.42 33229.89 408.03 o 9 1 2 9473.77 10488.91 258.76 o 11 1 2 4187.06 4592.76 200.21 o 13 1 2 14474.49 15775.73 383.24 o 15 1 2 1640.47 1916.76 174.43 o 17 1 2 10017.91 9991.99 372.45 o 19 1 2 6560.74 5626.95 318.86 o -20 2 2 889.07 990.49 164.97 o -18 2 2 2717.41 2588.79 218.26 o -16 2 2 1351.64 1212.21 147.49 o -14 2 2 364.83 139.37 107.73 o -12 2 2 3687.11 3784.69 177.94 o -10 2 2 21294.92 21197.80 346.16 o -8 2 2 4746.14 5373.63 164.64 o -6 2 2 0.90 132.62 67.32 o -4 2 2 416.60 509.13 73.41 o -2 2 2 30125.40 29680.97 228.27 o 0 2 2 6982.95 6352.17 109.96 o 2 2 2 18009.19 18374.65 207.96 o 6 2 2 7599.27 8454.68 205.44 o 8 2 2 19703.96 20300.20 347.42 o 10 2 2 18249.49 20540.24 383.39 o 12 2 2 2.31 -31.64 98.96 o 14 2 2 786.46 770.32 136.69 o 16 2 2 1520.15 1479.59 179.81 o 18 2 2 348.79 304.32 146.77 o -21 3 2 302.32 224.20 142.73 o -19 3 2 4375.91 4202.17 256.07 o -17 3 2 22923.46 22525.54 504.25 o -15 3 2 4302.66 4025.01 217.02 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