# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_5 _shelx_title ' om2m in Cmc2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 128.22 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.8111 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' _cell_length_a 13.4146 _cell_length_b 6.6414 _cell_length_c 10.0118 _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 2 0 0 20.51 24.32 2.26 o 4 0 0 2231.84 2251.37 117.85 o 6 0 0 854.10 1011.12 54.73 o 8 0 0 7.41 10.11 3.71 o 10 0 0 1986.88 1892.28 101.41 o 12 0 0 1047.00 1150.30 217.66 o 14 0 0 196.28 159.95 22.73 o 16 0 0 132.86 130.90 22.36 o 1 1 0 17.64 15.42 1.55 o 3 1 0 2967.77 2708.63 113.97 o 5 1 0 24.67 21.73 2.55 o 7 1 0 2.40 -0.17 2.04 o 9 1 0 298.57 292.11 13.70 o 11 1 0 426.04 384.15 17.47 o 13 1 0 38.70 44.95 9.46 o 15 1 0 24.47 18.44 8.27 o 0 2 0 16439.70 19196.30 1284.99 o 2 2 0 5548.24 5119.02 185.78 o 4 2 0 13.83 13.92 1.93 o 6 2 0 439.26 587.00 25.27 o 8 2 0 0.00 1.78 1.99 o 10 2 0 718.80 699.47 29.79 o 12 2 0 410.29 375.61 48.09 o 14 2 0 224.15 249.87 19.25 o 16 2 0 0.25 -2.67 6.54 o 1 3 0 6241.01 7535.65 358.51 o 3 3 0 672.60 709.82 25.34 o 5 3 0 85.37 87.37 6.47 o 7 3 0 267.59 293.20 11.01 o 9 3 0 143.22 164.61 11.89 o 11 3 0 695.23 751.22 49.65 o 13 3 0 52.14 38.96 6.63 o 2 4 0 0.46 0.05 2.89 o 4 4 0 27.81 25.77 3.78 o 6 4 0 2.83 5.56 2.71 o 8 4 0 49.05 53.35 7.48 o 10 4 0 0.75 4.08 4.18 o 12 4 0 25.49 21.71 7.36 o 14 4 0 1.07 -1.86 5.39 o 1 5 0 293.80 393.41 23.72 o 3 5 0 347.38 312.48 20.28 o 5 5 0 0.00 0.05 3.00 o 7 5 0 156.24 161.18 9.61 o 9 5 0 0.76 -2.38 4.02 o 11 5 0 116.41 123.21 13.98 o 13 5 0 17.22 15.57 8.51 o 0 6 0 2.08 12.38 8.22 o 2 6 0 72.78 81.90 9.72 o 4 6 0 5.56 12.01 4.93 o 6 6 0 6.79 14.64 7.06 o 8 6 0 25.54 12.27 5.47 o 1 7 0 11.82 10.31 6.70 o 3 7 0 71.32 72.86 10.02 o 5 7 0 8.03 13.63 6.92 o 7 7 0 7.21 8.85 7.36 o 0 8 0 8.92 22.36 13.40 o 2 8 0 5.16 10.79 7.26 o 1 1 1 9652.17 8774.71 250.51 o 3 1 1 10350.60 10317.74 238.74 o 5 1 1 1548.55 1484.84 39.25 o 7 1 1 1602.22 1619.48 43.02 o 9 1 1 253.72 269.84 9.03 o 11 1 1 969.67 975.87 44.07 o 13 1 1 474.86 472.01 25.62 o 15 1 1 32.75 29.47 5.55 o 0 2 1 2998.21 2734.80 187.58 o 2 2 1 975.04 940.39 26.56 o 4 2 1 2098.23 2346.20 58.79 o 6 2 1 93.25 104.13 4.68 o 8 2 1 786.12 768.99 34.96 o 10 2 1 1440.36 1275.69 34.94 o 12 2 1 49.07 48.23 4.34 o 14 2 1 21.98 19.00 4.46 o 1 3 1 51.85 50.18 3.13 o 3 3 1 812.47 839.62 21.86 o 5 3 1 400.57 448.02 11.90 o 7 3 1 48.66 48.48 2.93 o 9 3 1 66.92 67.57 4.42 o 11 3 1 276.79 298.06 22.09 o 13 3 1 57.25 57.62 5.80 o 15 3 1 36.70 35.75 7.34 o 0 4 1 917.93 999.74 50.96 o 2 4 1 1196.71 1344.66 40.66 o 4 4 1 854.81 915.49 24.07 o 6 4 1 68.65 69.02 3.71 o 8 4 1 578.19 616.11 26.90 o 10 4 1 470.52 468.73 24.23 o 12 4 1 39.14 36.28 4.52 o 14 4 1 31.81 27.20 6.84 o 1 5 1 321.45 340.16 14.59 o 3 5 1 7.15 6.14 2.97 o 5 5 1 3.92 3.28 2.32 o 7 5 1 88.45 87.55 5.24 o 9 5 1 215.01 233.43 12.46 o 11 5 1 9.15 10.52 4.23 o 13 5 1 10.38 11.40 5.26 o 0 6 1 119.99 119.56 11.10 o 2 6 1 41.43 51.28 5.21 o 4 6 1 146.92 175.11 9.23 o 6 6 1 83.37 94.60 6.27 o 8 6 1 61.73 64.90 6.30 o 10 6 1 96.23 110.07 8.50 o 1 7 1 18.06 24.53 5.03 o 3 7 1 4.80 7.48 3.97 o 5 7 1 2.85 8.07 4.60 o 7 7 1 3.27 4.64 5.17 o 0 8 1 19.25 40.65 8.65 o 2 8 1 14.47 13.94 4.92 o 0 0 2 1668.40 1426.79 97.48 o 2 0 2 13417.93 12740.31 375.90 o 4 0 2 1617.96 1624.04 48.82 o 6 0 2 10572.61 12853.58 466.41 o 8 0 2 422.42 480.11 30.56 o 10 0 2 459.87 507.15 21.71 o 12 0 2 108.69 107.91 9.36 o 14 0 2 668.06 629.14 48.37 o 16 0 2 112.62 93.19 13.19 o 1 1 2 1440.10 1295.54 57.00 o 3 1 2 454.53 370.76 11.62 o 5 1 2 562.53 644.44 16.76 o 7 1 2 705.87 741.70 20.77 o 9 1 2 299.77 301.71 9.77 o 11 1 2 60.37 62.69 4.51 o 13 1 2 58.09 55.95 5.87 o 15 1 2 16.50 21.16 4.83 o 0 2 2 6317.61 6816.33 246.86 o 2 2 2 482.73 394.73 10.68 o 4 2 2 859.10 778.09 23.01 o 6 2 2 1348.06 1331.25 33.75 o 8 2 2 586.02 590.64 16.10 o 10 2 2 0.94 1.40 2.07 o 12 2 2 176.26 169.25 8.44 o 14 2 2 108.84 111.87 13.28 o 1 3 2 38.96 34.43 2.44 o 3 3 2 853.06 866.32 23.61 o 5 3 2 2092.05 2196.43 52.21 o 7 3 2 122.62 117.32 4.51 o 9 3 2 50.47 52.54 3.30 o 11 3 2 104.05 115.46 7.29 o 13 3 2 82.88 76.45 6.89 o 15 3 2 102.89 97.41 9.78 o 0 4 2 29.66 29.01 3.66 o 2 4 2 291.83 287.75 10.48 o 4 4 2 310.42 312.52 17.01 o 6 4 2 498.72 502.23 14.70 o 8 4 2 71.97 67.94 4.13 o 10 4 2 7.67 10.27 3.20 o 12 4 2 0.75 6.73 3.57 o 14 4 2 2.42 7.97 5.29 o 1 5 2 62.43 64.32 4.84 o 3 5 2 31.76 32.86 3.49 o 5 5 2 249.90 233.35 11.88 o 7 5 2 8.06 9.30 2.67 o 9 5 2 22.03 25.72 4.13 o 11 5 2 36.93 34.89 5.11 o 0 6 2 125.49 120.18 10.96 o 2 6 2 37.97 34.83 4.45 o 4 6 2 49.10 58.65 5.08 o 6 6 2 207.74 238.30 10.72 o 8 6 2 80.03 81.69 7.35 o 10 6 2 4.70 10.43 4.56 o 1 7 2 20.46 17.58 4.60 o 3 7 2 1.10 0.51 3.93 o 5 7 2 104.22 132.27 8.66 o 7 7 2 0.59 0.69 5.18 o 0 8 2 9.72 8.28 6.58 o 2 8 2 1.00 1.38 4.45 o 1 1 3 12.63 9.07 1.21 o 3 1 3 494.82 419.51 13.34 o 5 1 3 1651.16 1631.03 56.84 o 7 1 3 236.86 252.61 8.12 o 9 1 3 247.88 239.73 8.89 o 11 1 3 45.22 45.19 4.38 o 13 1 3 41.18 37.67 5.19 o 15 1 3 54.43 52.81 6.40 o 0 2 3 321.15 333.06 25.12 o 2 2 3 2052.80 2018.31 52.26 o 4 2 3 1888.71 1819.55 62.25 o 6 2 3 452.23 444.95 12.49 o 8 2 3 65.81 64.26 3.41 o 10 2 3 16.53 14.32 2.55 o 12 2 3 37.86 27.63 4.79 o 14 2 3 10.49 14.05 4.76 o 1 3 3 176.60 193.16 7.39 o 3 3 3 577.94 544.79 15.30 o 5 3 3 463.49 426.25 11.40 o 7 3 3 71.74 60.98 3.28 o 9 3 3 158.18 152.48 7.19 o 11 3 3 20.14 15.85 4.24 o 13 3 3 98.32 96.88 7.79 o 0 4 3 458.76 469.63 22.14 o 2 4 3 383.85 338.20 11.07 o 4 4 3 441.15 464.43 14.62 o 6 4 3 119.26 112.98 4.98 o 8 4 3 63.94 64.67 4.33 o 10 4 3 381.44 395.92 20.33 o 12 4 3 3.55 6.42 3.81 o 1 5 3 113.87 121.77 6.58 o 3 5 3 43.21 41.67 3.80 o 5 5 3 896.85 842.86 53.20 o 7 5 3 255.32 246.03 11.29 o 9 5 3 5.88 2.15 2.98 o 11 5 3 16.43 16.75 4.38 o 0 6 3 13.16 15.10 4.93 o 2 6 3 156.89 154.33 8.15 o 4 6 3 9.25 12.91 3.18 o 6 6 3 47.56 56.40 4.77 o 8 6 3 100.52 113.70 9.77 o 10 6 3 5.32 2.99 4.23 o 1 7 3 8.82 5.40 3.69 o 3 7 3 1.59 -1.00 3.43 o 5 7 3 64.87 67.90 6.15 o 7 7 3 0.13 1.08 3.76 o 0 0 4 445.83 430.78 95.73 o 2 0 4 1503.45 1455.14 79.12 o 4 0 4 463.72 486.23 33.88 o 6 0 4 464.17 414.38 33.20 o 8 0 4 1781.16 2076.28 93.03 o 10 0 4 22.43 21.71 5.10 o 12 0 4 120.74 106.05 12.00 o 14 0 4 176.36 154.74 24.27 o 1 1 4 625.97 540.81 17.70 o 3 1 4 298.72 288.99 8.17 o 5 1 4 594.95 599.88 18.64 o 7 1 4 417.96 457.08 14.67 o 9 1 4 169.43 184.54 8.56 o 11 1 4 64.29 69.37 5.35 o 13 1 4 50.26 46.29 5.83 o 15 1 4 10.44 6.30 4.73 o 0 2 4 266.69 244.74 9.58 o 2 2 4 506.54 485.69 19.90 o 4 2 4 180.64 177.44 6.03 o 6 2 4 522.28 471.77 15.60 o 8 2 4 49.03 52.71 3.48 o 10 2 4 360.13 352.78 15.66 o 12 2 4 25.62 17.76 4.60 o 14 2 4 89.39 86.34 7.82 o 1 3 4 115.53 121.26 4.99 o 3 3 4 71.37 84.67 4.43 o 5 3 4 303.89 297.19 9.58 o 7 3 4 41.85 45.26 3.57 o 9 3 4 173.02 185.63 7.94 o 11 3 4 111.77 119.34 7.97 o 13 3 4 1.31 5.16 4.10 o 0 4 4 381.54 372.43 34.81 o 2 4 4 501.17 520.72 19.57 o 4 4 4 243.15 216.22 11.82 o 6 4 4 87.90 77.24 4.10 o 8 4 4 278.81 279.78 13.57 o 10 4 4 81.27 87.94 6.94 o 12 4 4 65.33 69.59 7.09 o 1 5 4 3.34 2.66 2.30 o 3 5 4 56.33 56.32 4.48 o 5 5 4 13.60 11.21 2.59 o 7 5 4 27.51 22.93 3.76 o 9 5 4 17.05 14.61 3.97 o 11 5 4 5.25 6.25 4.42 o 0 6 4 301.91 301.03 16.76 o 2 6 4 85.39 78.95 5.91 o 4 6 4 39.96 38.28 4.75 o 6 6 4 115.93 111.88 7.44 o 8 6 4 66.07 72.36 6.68 o 1 7 4 10.11 17.66 4.87 o 3 7 4 60.32 58.91 5.27 o 5 7 4 14.77 25.19 6.20 o 1 1 5 1310.88 1518.70 38.05 o 3 1 5 200.40 191.83 6.00 o 5 1 5 91.04 116.53 8.80 o 7 1 5 76.06 90.28 6.23 o 9 1 5 57.96 60.86 4.77 o 11 1 5 204.63 209.22 10.90 o 13 1 5 36.28 39.06 5.74 o 0 2 5 845.79 836.86 35.31 o 2 2 5 365.82 367.01 10.87 o 4 2 5 213.37 203.05 7.16 o 6 2 5 96.56 97.60 4.85 o 8 2 5 84.50 75.47 5.10 o 10 2 5 513.98 522.40 20.99 o 12 2 5 49.56 45.40 5.24 o 14 2 5 2.81 3.82 4.03 o 1 3 5 235.48 256.38 8.72 o 3 3 5 78.56 80.34 3.76 o 5 3 5 55.41 50.89 3.23 o 7 3 5 11.38 11.89 2.90 o 9 3 5 138.39 140.89 8.04 o 11 3 5 290.98 273.38 12.20 o 13 3 5 8.60 6.97 4.34 o 0 4 5 213.15 211.04 14.00 o 2 4 5 69.23 76.22 5.74 o 4 4 5 368.05 333.66 10.56 o 6 4 5 59.70 55.03 4.52 o 8 4 5 139.85 139.31 7.81 o 10 4 5 102.74 95.76 6.80 o 12 4 5 23.24 20.40 4.36 o 1 5 5 526.79 480.55 16.40 o 3 5 5 8.94 9.83 2.20 o 5 5 5 6.83 5.76 2.72 o 7 5 5 105.92 97.54 6.54 o 9 5 5 106.77 101.14 8.46 o 11 5 5 114.54 132.96 9.49 o 0 6 5 101.06 92.13 9.88 o 2 6 5 22.07 27.27 4.17 o 4 6 5 14.45 9.72 3.36 o 6 6 5 9.37 10.43 3.57 o 8 6 5 8.12 8.90 3.90 o 1 7 5 13.34 11.02 3.91 o 3 7 5 22.60 21.62 4.18 o 5 7 5 26.70 26.40 5.06 o 0 0 6 7555.31 7481.55 322.30 o 2 0 6 0.92 1.26 1.89 o 4 0 6 207.10 213.21 19.29 o 6 0 6 892.32 877.25 65.89 o 8 0 6 537.74 603.06 36.39 o 10 0 6 179.69 220.16 17.58 o 12 0 6 90.40 101.95 12.17 o 14 0 6 25.76 24.53 9.63 o 1 1 6 287.77 323.87 14.35 o 3 1 6 419.15 455.79 13.16 o 5 1 6 19.61 23.13 2.67 o 7 1 6 40.26 38.31 4.00 o 9 1 6 201.90 202.40 13.32 o 11 1 6 127.87 129.98 8.70 o 13 1 6 19.04 25.14 6.10 o 0 2 6 748.23 827.48 31.04 o 2 2 6 137.79 151.37 5.58 o 4 2 6 208.35 214.47 8.08 o 6 2 6 139.11 131.99 6.44 o 8 2 6 455.11 477.18 19.16 o 10 2 6 235.66 265.44 14.39 o 12 2 6 128.85 130.66 8.21 o 1 3 6 492.00 476.59 13.88 o 3 3 6 87.04 93.62 4.51 o 5 3 6 71.47 76.38 3.88 o 7 3 6 122.15 110.81 6.20 o 9 3 6 49.77 53.08 5.23 o 11 3 6 63.74 63.88 6.32 o 13 3 6 18.14 19.58 6.08 o 0 4 6 263.77 284.18 15.12 o 2 4 6 74.87 70.53 4.80 o 4 4 6 22.47 22.30 2.98 o 6 4 6 10.75 11.79 2.46 o 8 4 6 15.26 19.29 3.52 o 10 4 6 115.04 107.39 6.99 o 1 5 6 76.39 71.07 4.89 o 3 5 6 8.87 8.86 2.25 o 5 5 6 29.52 28.33 5.17 o 7 5 6 11.23 9.50 3.17 o 9 5 6 17.48 18.43 3.77 o 0 6 6 56.72 49.14 6.31 o 2 6 6 49.90 50.49 5.23 o 4 6 6 14.34 11.14 3.02 o 6 6 6 13.56 12.62 3.74 o 1 7 6 18.95 19.21 4.02 o 3 7 6 7.47 7.61 3.75 o 1 1 7 212.44 242.54 7.74 o 3 1 7 455.21 479.09 25.95 o 5 1 7 1103.24 1096.24 33.27 o 7 1 7 431.58 478.08 29.43 o 9 1 7 81.14 85.35 7.24 o 11 1 7 30.55 26.46 5.40 o 13 1 7 47.60 52.58 8.49 o 0 2 7 231.22 179.99 12.64 o 2 2 7 127.15 120.14 5.74 o 4 2 7 446.31 440.43 14.70 o 6 2 7 141.22 126.97 7.30 o 8 2 7 126.04 119.87 8.12 o 10 2 7 103.81 89.82 8.17 o 12 2 7 15.52 12.83 4.65 o 1 3 7 62.36 61.56 3.68 o 3 3 7 15.69 16.34 2.18 o 5 3 7 228.81 243.25 16.00 o 7 3 7 49.41 45.25 4.17 o 9 3 7 24.37 24.02 4.36 o 11 3 7 12.24 13.45 4.42 o 0 4 7 130.61 128.70 8.89 o 2 4 7 403.43 218.56 70.42 o 4 4 7 61.60 57.87 4.01 o 6 4 7 61.99 45.57 3.86 o 8 4 7 13.14 7.80 2.99 o 10 4 7 60.83 56.03 5.46 o 1 5 7 41.11 37.05 3.75 o 3 5 7 93.78 67.99 13.30 o 5 5 7 4.11 5.30 2.44 o 7 5 7 2.09 0.22 2.47 o 9 5 7 25.53 16.85 4.46 o 0 6 7 76.89 87.55 8.32 o 2 6 7 6.45 2.43 2.20 o 4 6 7 16.47 14.22 3.21 o 6 6 7 4.30 -0.11 2.82 o 0 0 8 69.26 83.63 6.76 o 2 0 8 177.76 195.45 16.07 o 4 0 8 165.30 173.00 18.94 o 6 0 8 1586.42 2037.56 167.92 o 8 0 8 210.02 250.53 29.15 o 10 0 8 117.29 147.20 20.77 o 12 0 8 65.98 67.66 12.26 o 1 1 8 205.24 213.32 6.51 o 3 1 8 62.99 56.50 3.53 o 5 1 8 221.50 233.47 9.28 o 7 1 8 6.05 6.12 2.94 o 9 1 8 12.58 15.80 4.02 o 11 1 8 0.10 -1.25 3.80 o 0 2 8 111.79 108.33 9.74 o 2 2 8 110.99 96.28 7.07 o 4 2 8 111.41 115.91 6.60 o 6 2 8 486.74 478.83 17.65 o 8 2 8 132.33 159.19 13.38 o 10 2 8 5.33 1.68 3.55 o 1 3 8 22.39 18.74 2.33 o 3 3 8 39.86 33.73 3.04 o 5 3 8 430.95 385.76 19.37 o 7 3 8 7.07 4.81 2.86 o 9 3 8 41.56 40.98 5.23 o 11 3 8 3.98 6.26 4.22 o 0 4 8 43.12 41.98 5.32 o 2 4 8 17.14 13.06 3.85 o 4 4 8 6.90 5.54 2.21 o 6 4 8 9.81 9.24 2.53 o 8 4 8 7.31 6.95 3.22 o 1 5 8 4.44 7.34 3.26 o 3 5 8 16.04 8.71 2.85 o 5 5 8 78.96 51.81 13.40 o 7 5 8 0.10 -1.18 2.38 o 0 6 8 16.14 22.14 8.19 o 2 6 8 0.46 1.78 1.51 o 1 1 9 73.57 66.84 3.70 o 3 1 9 163.22 209.26 8.61 o 5 1 9 258.87 282.49 13.19 o 7 1 9 86.36 115.18 12.49 o 9 1 9 93.06 121.11 10.70 o 11 1 9 51.96 57.76 6.97 o 0 2 9 11.62 9.61 2.71 o 2 2 9 309.14 307.91 13.73 o 4 2 9 65.26 69.35 6.14 o 6 2 9 23.95 29.96 4.16 o 8 2 9 31.44 36.31 5.58 o 10 2 9 15.80 13.41 4.53 o 1 3 9 67.61 59.63 4.11 o 3 3 9 86.48 86.00 5.74 o 5 3 9 3.40 2.62 2.39 o 7 3 9 11.47 13.02 3.58 o 9 3 9 19.45 21.97 4.96 o 0 4 9 100.01 95.23 10.01 o 2 4 9 26.46 22.76 5.45 o 4 4 9 80.98 62.85 5.95 o 6 4 9 11.25 8.55 2.65 o 1 5 9 87.45 31.07 30.38 o 3 5 9 12.37 6.24 2.82 o 5 5 9 12.75 10.50 2.78 o 0 0 10 211.64 198.24 23.30 o 2 0 10 69.29 78.73 7.52 o 4 0 10 2.92 0.87 3.49 o 6 0 10 0.45 3.27 5.26 o 8 0 10 194.89 229.13 36.34 o 1 1 10 94.63 113.25 6.87 o 3 1 10 7.20 9.04 2.93 o 5 1 10 41.71 52.09 5.03 o 7 1 10 3.95 5.89 3.99 o 9 1 10 6.63 9.90 4.53 o 0 2 10 214.10 186.50 16.22 o 2 2 10 0.57 2.06 2.20 o 4 2 10 9.21 13.27 3.44 o 6 2 10 34.55 57.21 6.67 o 8 2 10 1.70 0.42 4.37 o 1 3 10 13.29 10.67 2.57 o 3 3 10 41.19 31.80 3.73 o 5 3 10 27.57 30.35 3.90 o 7 3 10 24.46 28.97 5.58 o 0 4 10 112.70 80.94 34.87 o 2 4 10 26.02 17.05 6.48 o 4 4 10 1.50 0.07 2.46 o 1 1 11 0.25 0.15 3.13 o 3 1 11 32.37 32.69 4.42 o 5 1 11 24.81 26.97 5.15 o 7 1 11 5.09 7.57 4.74 o 0 2 11 61.28 72.06 8.57 o 2 2 11 0.58 1.28 2.70 o 4 2 11 19.92 23.82 4.45 o 6 2 11 0.55 1.23 3.74 o 1 3 11 16.52 21.93 3.51 o 3 3 11 18.49 20.33 3.80 o 0 0 12 44.38 48.99 13.58 o 2 0 12 16.04 21.05 7.49 o 1 1 12 3.58 2.65 4.57 o 3 1 12 5.41 3.91 5.51 o 0 0 00 END