# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ZHOUMEIYUN_1212_3 in P21/n ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 226.95 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.1144 _cell_length_b 12.2250 _cell_length_c 15.3505 _cell_angle_alpha 90.000 _cell_angle_beta 102.479 _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 3987.11 4436.24 118.53 o 4 0 0 5823.47 5294.26 186.79 o 6 0 0 488.00 507.90 73.14 o 8 0 0 46.87 45.25 30.55 o 1 1 0 376.60 415.54 20.51 o 2 1 0 5049.10 4762.42 66.61 o 3 1 0 3574.08 3930.23 89.81 o 4 1 0 61.59 61.67 13.51 o 5 1 0 192.19 208.59 31.45 o 6 1 0 589.55 633.49 56.67 o 7 1 0 12.36 26.27 18.30 o 8 1 0 836.88 812.94 75.76 o 9 1 0 75.35 31.47 16.40 o 0 2 0 452.28 373.86 18.29 o 1 2 0 2814.87 3126.12 53.22 o 2 2 0 17951.45 18014.30 98.23 o 3 2 0 366.84 445.14 54.71 o 4 2 0 26.36 23.38 7.11 o 5 2 0 31.30 13.89 19.14 o 6 2 0 1354.40 1350.11 46.84 o 7 2 0 290.03 242.65 37.14 o 8 2 0 106.09 173.04 34.52 o 9 2 0 31.91 24.95 20.53 o 1 3 0 3849.57 4062.02 41.80 o 2 3 0 24088.22 24037.19 105.32 o 3 3 0 554.20 658.54 88.95 o 4 3 0 100.31 108.92 9.94 o 5 3 0 12.70 21.35 9.62 o 6 3 0 2969.35 3040.93 120.57 o 7 3 0 245.94 221.35 36.14 o 8 3 0 255.70 317.64 56.21 o 9 3 0 145.51 173.76 36.60 o 0 4 0 15631.27 15641.65 124.84 o 1 4 0 2932.91 2787.52 37.89 o 2 4 0 3053.81 3017.07 54.35 o 3 4 0 26.67 53.45 13.24 o 4 4 0 2083.00 1970.92 41.89 o 5 4 0 529.79 634.99 35.67 o 6 4 0 19.84 16.59 38.17 o 7 4 0 11.68 13.10 16.33 o 8 4 0 277.24 334.21 45.97 o 9 4 0 0.95 -39.38 37.12 o 1 5 0 190.04 182.60 9.64 o 2 5 0 36.21 34.37 5.17 o 3 5 0 1164.35 1111.60 44.29 o 4 5 0 860.65 892.98 29.76 o 5 5 0 6.85 0.73 5.55 o 6 5 0 588.31 549.50 32.38 o 7 5 0 0.76 -3.22 14.36 o 8 5 0 13.68 60.29 40.22 o 0 6 0 5618.00 5653.75 92.85 o 1 6 0 522.11 517.05 18.32 o 2 6 0 3098.63 2963.25 44.28 o 3 6 0 1070.36 1229.55 59.77 o 4 6 0 468.97 384.66 24.25 o 5 6 0 81.42 82.75 12.53 o 6 6 0 170.10 162.01 45.53 o 7 6 0 2.94 -4.70 34.30 o 8 6 0 274.14 369.25 80.05 o 1 7 0 155.99 148.17 12.24 o 2 7 0 3647.81 3749.97 76.79 o 3 7 0 0.10 4.10 4.49 o 4 7 0 56.74 78.23 14.20 o 5 7 0 2870.53 2979.15 185.49 o 6 7 0 1189.65 1338.77 133.62 o 7 7 0 0.37 -14.77 28.64 o 8 7 0 105.68 149.70 55.12 o 0 8 0 4188.41 4172.68 132.68 o 1 8 0 6.21 0.60 5.97 o 2 8 0 287.92 305.45 32.53 o 3 8 0 1353.52 1406.18 112.28 o 4 8 0 614.04 527.64 75.21 o 5 8 0 232.89 346.26 65.88 o 6 8 0 17.74 40.41 21.55 o 7 8 0 189.04 226.27 60.00 o 1 9 0 109.08 147.80 16.33 o 2 9 0 2524.22 2477.41 65.41 o 3 9 0 196.67 171.39 28.30 o 4 9 0 181.73 143.69 42.72 o 5 9 0 96.15 90.69 36.03 o 6 9 0 89.29 98.33 43.40 o 7 9 0 10.98 6.59 32.38 o 0 10 0 8180.19 8719.67 217.36 o 1 10 0 1558.37 1506.69 53.93 o 2 10 0 157.21 203.21 33.01 o 3 10 0 1314.39 1355.68 80.66 o 4 10 0 413.77 434.70 46.56 o 5 10 0 22.10 3.80 16.18 o 6 10 0 82.92 86.06 38.46 o 1 11 0 21.38 29.29 11.57 o 2 11 0 700.74 706.69 67.73 o 3 11 0 245.18 210.45 33.76 o 4 11 0 103.04 71.25 20.41 o 5 11 0 201.19 165.83 51.21 o 6 11 0 119.66 76.26 37.03 o 0 12 0 823.79 956.91 115.45 o 1 12 0 1.68 11.13 11.39 o 2 12 0 1.18 6.08 11.44 o 3 12 0 45.83 67.97 21.85 o 4 12 0 59.68 40.21 20.16 o 5 12 0 189.81 204.22 61.62 o 1 13 0 124.83 176.18 38.39 o 2 13 0 730.40 842.35 104.06 o 3 13 0 281.32 343.31 46.62 o 4 13 0 108.90 159.45 49.38 o 0 14 0 81.66 65.80 33.27 o 1 14 0 320.37 357.06 53.80 o 2 14 0 64.51 59.99 31.55 o -9 0 1 143.68 160.92 53.28 o -7 0 1 226.16 307.13 59.93 o -5 0 1 1713.82 1954.69 127.31 o -3 0 1 15247.06 14437.42 185.22 o 1 0 1 9004.96 10373.63 118.23 o 3 0 1 16721.82 16070.48 183.73 o 5 0 1 10018.02 9697.77 281.22 o 7 0 1 844.13 932.53 108.38 o 9 0 1 69.09 66.29 35.05 o -9 1 1 134.93 174.18 43.89 o -8 1 1 39.74 49.53 22.72 o -7 1 1 74.42 74.74 22.98 o -6 1 1 23.03 19.65 22.74 o -5 1 1 1948.76 1856.47 86.41 o -4 1 1 666.87 779.97 162.26 o -3 1 1 7199.34 7574.30 107.72 o -2 1 1 8720.10 9114.40 95.42 o -1 1 1 11159.47 11208.55 154.97 o 1 1 1 1709.50 1893.52 42.71 o 2 1 1 1626.87 1670.78 37.29 o 3 1 1 2769.39 2526.50 58.29 o 4 1 1 103.52 139.21 71.12 o 5 1 1 2830.76 2739.68 106.84 o 6 1 1 1007.18 1027.62 72.87 o 7 1 1 211.12 250.93 39.09 o 8 1 1 167.75 194.03 37.65 o 9 1 1 4.18 -8.89 14.56 o -9 2 1 25.84 0.35 17.69 o -8 2 1 21.38 17.89 15.09 o -7 2 1 767.70 847.35 70.50 o -6 2 1 683.55 685.73 42.10 o -5 2 1 1465.59 1321.45 68.73 o -4 2 1 2182.60 2285.61 58.45 o -3 2 1 9706.72 9163.44 113.33 o -2 2 1 8190.18 8646.15 54.73 o -1 2 1 2486.09 2801.15 41.53 o 0 2 1 227.52 228.09 12.32 o 1 2 1 88.24 134.16 16.15 o 2 2 1 9083.39 9296.60 96.19 o 3 2 1 305.51 358.95 21.06 o 4 2 1 1814.19 1810.26 57.03 o 5 2 1 1093.39 1056.60 65.71 o 6 2 1 47.88 69.29 19.97 o 7 2 1 732.09 832.37 74.34 o 8 2 1 9.89 14.62 15.42 o 9 2 1 186.27 137.81 41.55 o -9 3 1 182.70 241.13 42.81 o -8 3 1 42.93 57.17 21.37 o -7 3 1 23.26 6.23 24.88 o -6 3 1 1799.82 1882.35 93.48 o -5 3 1 1238.04 1102.05 71.96 o -4 3 1 5186.01 4674.44 102.71 o -3 3 1 16.70 22.17 4.36 o -2 3 1 6420.89 6494.74 61.35 o -1 3 1 34418.84 32785.82 224.28 o 0 3 1 3.95 6.08 2.15 o 1 3 1 2955.18 3022.71 51.98 o 2 3 1 1034.02 960.18 18.92 o 3 3 1 7122.06 7005.67 73.18 o 4 3 1 625.66 753.75 98.91 o 5 3 1 1726.61 1563.13 51.08 o 6 3 1 57.32 43.49 16.24 o 7 3 1 60.16 49.49 19.74 o 8 3 1 1.25 -27.58 18.39 o 9 3 1 143.95 201.87 61.97 o -9 4 1 254.16 282.23 67.57 o -8 4 1 43.17 9.88 28.95 o -7 4 1 5.68 -7.90 10.13 o -6 4 1 1.96 -10.55 8.43 o -5 4 1 138.19 132.12 15.61 o -4 4 1 3045.29 3206.49 56.03 o -3 4 1 10312.78 10266.40 85.59 o -2 4 1 3009.76 3258.71 39.37 o -1 4 1 11388.62 11396.58 82.02 o 0 4 1 1806.28 1989.28 31.48 o 1 4 1 7670.53 8138.29 62.40 o 2 4 1 93.07 115.00 12.28 o 3 4 1 15.20 33.71 6.91 o 4 4 1 632.76 505.08 21.85 o 5 4 1 2166.39 1973.61 57.65 o 6 4 1 17.36 -0.73 11.41 o 7 4 1 1024.51 1039.28 86.69 o 8 4 1 1.36 -1.18 14.08 o -8 5 1 9.33 41.87 33.96 o -7 5 1 9.62 16.03 9.27 o -6 5 1 284.22 279.52 24.07 o -5 5 1 639.96 645.87 41.52 o -4 5 1 1120.53 1297.41 43.27 o -3 5 1 320.82 265.17 30.50 o -2 5 1 4.92 2.93 2.46 o -1 5 1 6815.43 6756.33 69.16 o 0 5 1 684.41 633.58 36.89 o 1 5 1 7049.98 7401.17 87.45 o 2 5 1 3409.43 3488.29 90.93 o 3 5 1 1360.71 1189.91 55.44 o 4 5 1 523.53 447.67 48.71 o 5 5 1 745.18 705.27 22.90 o 6 5 1 35.14 31.27 8.76 o 7 5 1 19.66 8.93 9.45 o 8 5 1 13.94 35.17 33.56 o -8 6 1 147.37 128.17 53.16 o -7 6 1 478.37 530.08 86.14 o -6 6 1 360.51 319.33 30.97 o -5 6 1 4.00 18.28 6.10 o -4 6 1 44.10 31.44 5.93 o -3 6 1 8670.47 8118.96 107.35 o -2 6 1 385.74 421.85 18.65 o -1 6 1 1050.26 1034.82 24.60 o 0 6 1 5.23 9.87 4.07 o 1 6 1 2043.80 1850.30 43.77 o 2 6 1 846.82 904.18 30.59 o 3 6 1 12.32 -2.19 8.13 o 4 6 1 79.44 70.98 6.96 o 5 6 1 174.44 155.32 14.75 o 6 6 1 6.17 43.64 30.29 o 7 6 1 534.24 564.25 92.81 o 8 6 1 20.30 -7.48 29.89 o -8 7 1 37.53 25.81 31.57 o -7 7 1 0.56 9.47 19.42 o -6 7 1 2.07 -20.63 30.94 o -5 7 1 1776.38 1653.46 58.54 o -4 7 1 321.92 292.95 42.61 o -3 7 1 4.87 20.41 4.24 o -2 7 1 2160.64 2093.36 36.51 o -1 7 1 10837.21 10741.83 118.07 o 0 7 1 6210.31 6186.36 98.19 o 1 7 1 77.23 50.14 7.01 o 2 7 1 1212.65 1228.62 38.29 o 3 7 1 1562.04 1372.03 105.20 o 4 7 1 8.88 -16.97 28.09 o 5 7 1 639.67 600.89 86.87 o 6 7 1 99.81 108.31 41.48 o 7 7 1 2.47 32.81 23.69 o 8 7 1 150.05 170.43 55.03 o -7 8 1 11.60 3.04 20.26 o -6 8 1 88.70 111.05 42.13 o -5 8 1 309.69 312.05 63.78 o -4 8 1 301.41 268.70 22.95 o -3 8 1 469.73 390.06 21.58 o -2 8 1 126.58 124.10 11.19 o -1 8 1 2096.32 2115.66 64.50 o 0 8 1 722.68 776.99 36.46 o 1 8 1 54.30 71.60 10.35 o 2 8 1 433.78 438.52 25.51 o 3 8 1 522.13 491.08 64.25 o 4 8 1 7.81 -34.66 34.45 o 5 8 1 709.96 810.36 100.64 o 6 8 1 88.08 96.86 38.67 o 7 8 1 397.28 379.19 77.31 o -7 9 1 1.54 -46.45 37.90 o -6 9 1 118.09 148.61 49.29 o -5 9 1 286.74 360.28 69.16 o -4 9 1 27.42 34.49 21.89 o -3 9 1 148.07 145.37 26.52 o -2 9 1 65.54 57.75 8.89 o -1 9 1 414.96 370.28 28.95 o 0 9 1 431.60 437.83 28.85 o 1 9 1 1619.27 1494.08 84.84 o 2 9 1 738.13 755.45 33.41 o 3 9 1 1408.17 1279.39 74.87 o 4 9 1 360.12 412.70 44.40 o 5 9 1 388.98 438.94 79.85 o 6 9 1 2.73 36.38 31.52 o 7 9 1 150.60 210.99 55.13 o -6 10 1 196.35 175.84 49.36 o -5 10 1 143.38 181.51 50.56 o -4 10 1 138.83 127.26 26.35 o -3 10 1 3197.04 3367.05 125.24 o -2 10 1 491.13 549.65 50.57 o -1 10 1 33.34 27.49 7.17 o 0 10 1 698.40 792.15 40.97 o 1 10 1 1114.40 1040.68 39.82 o 2 10 1 1.70 -12.62 28.45 o 3 10 1 496.93 494.95 49.34 o 4 10 1 712.02 716.39 60.39 o 5 10 1 703.50 711.84 99.18 o 6 10 1 33.80 46.74 29.00 o -6 11 1 72.74 61.94 34.31 o -5 11 1 289.69 239.33 60.19 o -4 11 1 350.18 442.46 48.72 o -3 11 1 285.40 328.90 41.45 o -2 11 1 46.22 10.72 13.49 o -1 11 1 1042.12 1052.95 59.43 o 0 11 1 89.17 129.73 17.20 o 1 11 1 16.95 25.26 16.24 o 2 11 1 1541.35 1686.14 91.63 o 3 11 1 101.58 101.06 27.30 o 4 11 1 13.77 13.98 13.57 o 5 11 1 254.75 206.63 56.15 o 6 11 1 101.02 143.63 48.84 o -5 12 1 0.01 1.22 16.94 o -4 12 1 28.30 20.73 15.56 o -3 12 1 290.75 306.30 40.39 o -2 12 1 16.78 9.93 17.71 o -1 12 1 314.02 316.38 33.78 o 0 12 1 4.57 10.79 15.94 o 1 12 1 408.58 369.67 44.60 o 2 12 1 41.72 56.91 20.93 o 3 12 1 4.70 18.70 15.45 o 4 12 1 47.30 49.27 31.42 o 5 12 1 267.90 293.28 67.27 o -4 13 1 84.79 45.72 24.93 o -3 13 1 41.36 15.57 18.05 o -2 13 1 41.15 23.86 30.01 o -1 13 1 1140.62 1212.98 95.43 o 0 13 1 147.96 206.80 41.42 o 1 13 1 236.33 248.47 60.16 o 2 13 1 419.71 533.70 56.43 o 3 13 1 605.41 541.60 59.29 o 4 13 1 200.54 245.33 59.58 o -2 14 1 19.20 24.29 24.75 o -1 14 1 84.38 79.69 30.94 o 0 14 1 490.72 600.21 70.52 o 1 14 1 174.88 180.62 56.98 o 2 14 1 0.03 -1.50 23.73 o -8 0 2 194.46 217.39 59.48 o -6 0 2 1342.28 1560.79 125.21 o -4 0 2 36.60 37.70 17.11 o -2 0 2 23450.43 22868.30 146.59 o 2 0 2 12646.67 12487.33 192.49 o 4 0 2 15187.23 15231.25 301.79 o 6 0 2 717.74 853.21 92.51 o 8 0 2 550.11 716.91 102.63 o -9 1 2 26.40 -6.92 20.20 o -8 1 2 14.04 26.80 14.61 o -7 1 2 34.75 33.77 25.80 o -6 1 2 195.73 148.83 26.56 o -5 1 2 34.61 54.98 17.69 o -4 1 2 2304.34 1935.59 78.35 o -3 1 2 480.59 622.98 36.61 o -2 1 2 20633.68 20515.05 131.80 o -1 1 2 2716.03 3015.51 57.38 o 0 1 2 6855.16 7375.25 65.52 o 1 1 2 89.19 88.53 7.78 o 2 1 2 920.41 1012.17 27.56 o 3 1 2 1014.75 1191.05 39.30 o 4 1 2 299.68 195.05 24.59 o 5 1 2 515.63 500.62 80.93 o 6 1 2 897.26 828.45 66.41 o 7 1 2 122.66 121.69 29.35 o 8 1 2 23.40 26.90 15.83 o 9 1 2 134.34 124.92 49.49 o -9 2 2 90.17 69.10 38.06 o -8 2 2 7.27 14.19 14.17 o -7 2 2 162.25 157.53 37.97 o -6 2 2 155.28 176.94 30.93 o -5 2 2 0.46 -3.72 9.51 o -4 2 2 2072.35 2208.37 81.98 o -3 2 2 69.99 88.51 12.71 o -2 2 2 920.32 864.38 30.36 o -1 2 2 937.89 1074.74 53.24 o 0 2 2 4247.45 4778.38 77.23 o 1 2 2 54.47 57.27 9.49 o 2 2 2 14352.33 14274.39 89.72 o 3 2 2 105.89 114.73 16.33 o 4 2 2 2660.89 2339.22 84.05 o 5 2 2 360.38 329.14 36.47 o 6 2 2 153.71 173.27 30.25 o 7 2 2 117.85 125.20 56.40 o 8 2 2 19.26 20.38 14.39 o 9 2 2 1.43 0.35 30.98 o -9 3 2 51.46 66.16 26.35 o -8 3 2 66.04 125.32 29.36 o -7 3 2 139.39 119.82 26.76 o -6 3 2 91.46 93.17 22.27 o -5 3 2 190.99 145.72 24.48 o -4 3 2 19458.22 18854.75 150.65 o -3 3 2 1470.25 1754.98 126.33 o -2 3 2 4072.04 3972.38 49.30 o -1 3 2 10876.38 11244.87 201.26 o 0 3 2 7736.93 8456.07 69.68 o 1 3 2 3220.22 3256.42 56.98 o 2 3 2 3838.47 3756.47 86.30 o 3 3 2 184.61 211.75 25.52 o 4 3 2 2446.87 2112.95 69.26 o 5 3 2 681.16 577.93 38.46 o 6 3 2 1547.91 1587.12 88.80 o 7 3 2 112.16 126.19 57.00 o 8 3 2 60.05 86.43 25.67 o -9 4 2 19.23 11.63 17.42 o -8 4 2 26.02 19.87 17.84 o -7 4 2 85.91 124.25 22.87 o -6 4 2 1906.67 2078.16 68.77 o -5 4 2 288.25 325.41 27.62 o -4 4 2 5.23 17.03 7.26 o -3 4 2 1115.04 974.65 27.09 o -2 4 2 567.70 556.42 20.85 o -1 4 2 842.33 947.99 49.11 o 0 4 2 1019.88 1171.93 26.04 o 1 4 2 7282.16 7811.42 98.32 o 2 4 2 1975.72 2131.38 53.77 o 3 4 2 45.26 111.45 16.68 o 4 4 2 9823.54 9502.83 129.94 o 5 4 2 2.74 16.05 7.77 o 6 4 2 7.45 10.61 7.96 o 7 4 2 13.01 -0.52 26.26 o 8 4 2 210.01 257.22 67.62 o -9 5 2 6.89 31.49 31.16 o -8 5 2 351.00 452.95 84.43 o -7 5 2 268.69 297.31 27.91 o -6 5 2 677.45 605.68 75.36 o -5 5 2 46.37 29.10 27.63 o -4 5 2 2159.49 2058.90 43.62 o -3 5 2 1037.20 1143.25 91.45 o -2 5 2 55.15 103.73 11.05 o -1 5 2 134.86 121.44 10.06 o 0 5 2 1186.99 1024.03 23.78 o 1 5 2 1456.58 1546.27 33.77 o 2 5 2 6452.57 6924.73 131.57 o 3 5 2 212.51 220.09 15.15 o 4 5 2 72.82 47.58 4.19 o 5 5 2 451.21 404.18 17.24 o 6 5 2 363.79 321.60 47.34 o 7 5 2 80.50 80.27 35.79 o 8 5 2 30.03 68.44 37.24 o -8 6 2 353.34 357.09 79.52 o -7 6 2 21.95 9.45 17.78 o -6 6 2 1978.43 1921.84 118.94 o -5 6 2 320.98 296.76 23.98 o -4 6 2 713.94 681.34 28.15 o -3 6 2 803.90 849.94 24.38 o -2 6 2 4655.29 4682.28 73.93 o -1 6 2 482.07 543.53 22.59 o 0 6 2 1592.01 1562.15 45.76 o 1 6 2 183.09 146.17 26.07 o 2 6 2 6370.49 6061.48 191.69 o 3 6 2 947.60 1028.94 57.39 o 4 6 2 3958.06 3471.43 177.21 o 5 6 2 316.19 265.14 38.13 o 6 6 2 124.01 126.41 48.96 o 7 6 2 58.67 66.70 43.42 o 8 6 2 116.85 44.56 31.14 o -8 7 2 3.40 -12.48 31.01 o -7 7 2 61.79 83.62 41.50 o -6 7 2 10.69 20.04 26.34 o -5 7 2 248.18 270.29 64.32 o -4 7 2 3990.71 3790.63 63.48 o -3 7 2 1015.91 937.87 58.58 o -2 7 2 5460.35 5284.37 92.47 o -1 7 2 2250.56 2252.70 47.08 o 0 7 2 2472.79 2611.67 46.69 o 1 7 2 762.39 751.38 52.99 o 2 7 2 2475.20 2429.39 124.56 o 3 7 2 1423.06 1314.19 103.33 o 4 7 2 1634.82 1431.35 118.09 o 5 7 2 66.30 29.39 18.20 o 6 7 2 316.23 418.58 78.01 o 7 7 2 129.86 196.26 59.00 o -8 8 2 108.31 158.95 56.89 o -7 8 2 212.11 238.71 62.79 o -6 8 2 39.34 15.05 21.62 o -5 8 2 1.52 3.05 6.87 o -4 8 2 57.97 57.11 13.20 o -3 8 2 290.36 251.63 15.15 o -2 8 2 497.49 499.70 32.72 o -1 8 2 537.48 586.33 31.98 o 0 8 2 86.87 107.99 10.88 o 1 8 2 1285.67 1340.22 44.10 o 2 8 2 427.69 332.74 18.90 o 3 8 2 152.05 170.26 27.36 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