data_2239672 _cell_angle_alpha 90.000 _cell_angle_beta 127.224 _cell_angle_gamma 90.000 _cell_length_a 8.8198 _cell_length_b 9.0245 _cell_length_c 12.3533 _exptl_crystal_F_000 431.93 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh5715Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' a in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.02 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 0 3962.92 4423.83 46.82 o 2 0 0 7298.68 7932.22 86.87 o 3 0 0 800.35 767.66 32.83 o 4 0 0 936.92 927.38 41.13 o 5 0 0 265.02 261.20 30.48 o 6 0 0 1326.38 1206.49 57.55 o 7 0 0 691.18 549.42 79.26 o 8 0 0 425.79 477.96 79.94 o 1 1 0 2034.71 1919.78 37.76 o 2 1 0 1046.40 1053.99 22.39 o 3 1 0 13.31 1.83 4.72 o 4 1 0 231.92 199.49 16.52 o 5 1 0 180.03 164.16 16.79 o 6 1 0 23.26 21.59 11.73 o 7 1 0 36.25 31.42 13.09 o 8 1 0 8.63 8.41 11.97 o 0 2 0 1173.40 919.24 24.41 o 1 2 0 9560.11 9898.43 67.46 o 2 2 0 667.57 554.52 20.77 o 3 2 0 345.39 333.55 17.82 o 4 2 0 48.23 44.50 9.09 o 5 2 0 1428.19 1442.86 63.27 o 6 2 0 326.36 315.94 31.35 o 7 2 0 173.44 167.15 30.89 o 8 2 0 112.96 86.95 26.53 o 1 3 0 569.16 550.66 15.01 o 2 3 0 643.89 604.59 26.73 o 3 3 0 466.15 431.11 24.17 o 4 3 0 426.70 427.89 34.52 o 5 3 0 65.72 51.67 13.69 o 6 3 0 0.22 0.30 7.62 o 7 3 0 10.92 -4.95 27.79 o 8 3 0 209.37 157.80 33.39 o 0 4 0 1327.64 1340.65 33.64 o 1 4 0 522.50 518.00 16.22 o 2 4 0 2033.87 2104.96 36.90 o 3 4 0 2499.46 2520.29 57.55 o 4 4 0 1836.74 1880.21 53.86 o 5 4 0 394.46 430.93 37.61 o 6 4 0 365.68 392.91 65.88 o 7 4 0 349.58 355.47 62.55 o 8 4 0 163.65 146.42 30.80 o 1 5 0 190.82 221.34 13.25 o 2 5 0 291.47 266.87 15.40 o 3 5 0 158.77 154.46 19.18 o 4 5 0 45.45 39.21 11.25 o 5 5 0 21.98 24.75 14.31 o 6 5 0 4.21 9.12 9.82 o 7 5 0 43.36 74.70 16.82 o 8 5 0 45.53 86.50 30.84 o 0 6 0 145.97 98.29 16.99 o 1 6 0 44.69 47.16 10.12 o 2 6 0 1264.49 1206.70 45.38 o 3 6 0 636.46 650.26 53.10 o 4 6 0 176.39 183.14 31.42 o 5 6 0 193.93 151.37 30.91 o 6 6 0 291.23 317.49 58.87 o 7 6 0 199.23 255.56 31.84 o 1 7 0 193.24 185.65 21.17 o 2 7 0 26.11 21.55 10.86 o 3 7 0 286.37 309.05 31.48 o 4 7 0 18.64 11.31 12.31 o 5 7 0 1.09 -19.18 12.79 o 6 7 0 21.81 43.89 20.94 o 7 7 0 0.00 7.20 20.78 o 0 8 0 8.71 14.29 16.70 o 1 8 0 269.99 251.94 28.48 o 2 8 0 509.76 587.70 45.49 o 3 8 0 581.87 621.89 45.80 o 4 8 0 483.76 469.14 55.77 o 5 8 0 94.73 103.74 26.94 o 6 8 0 163.48 200.27 37.49 o 1 9 0 56.44 52.00 15.67 o 2 9 0 17.48 21.43 11.63 o 3 9 0 6.86 17.53 21.46 o 4 9 0 16.55 21.56 16.15 o 5 9 0 0.00 16.09 15.56 o 0 10 0 313.07 359.75 62.79 o 1 10 0 257.07 236.38 37.51 o 2 10 0 293.96 294.39 35.89 o 3 10 0 486.12 520.08 61.47 o 4 10 0 67.42 57.41 33.09 o 1 11 0 4.57 10.00 19.51 o 2 11 0 0.78 23.87 16.25 o -9 1 1 77.73 70.41 30.86 o -8 1 1 85.54 118.75 25.90 o -7 1 1 250.55 308.91 30.85 o -6 1 1 748.04 730.91 37.49 o -5 1 1 1950.31 1962.75 48.44 o -4 1 1 350.77 336.42 19.79 o -3 1 1 64.82 64.35 8.89 o -2 1 1 353.42 386.52 16.44 o -1 1 1 5852.99 6107.94 81.89 o 0 1 1 5971.55 6248.74 42.35 o 1 1 1 3288.71 3705.59 36.88 o 2 1 1 1215.90 1220.85 24.65 o 3 1 1 3578.22 3611.20 50.59 o 4 1 1 874.33 823.66 28.15 o 5 1 1 832.70 818.34 39.41 o 6 1 1 417.88 315.75 41.83 o 7 1 1 389.47 367.51 48.87 o 8 1 1 135.48 146.54 35.06 o -9 2 1 0.90 6.63 19.06 o -8 2 1 10.47 -5.04 11.00 o -7 2 1 103.24 108.29 37.09 o -6 2 1 149.87 152.47 17.99 o -5 2 1 89.55 82.45 12.38 o -4 2 1 449.16 426.40 21.71 o -3 2 1 286.78 313.58 17.65 o -2 2 1 94.78 102.46 10.38 o -1 2 1 4143.89 4058.61 42.36 o 0 2 1 2897.18 2774.47 31.71 o 1 2 1 770.53 695.45 20.05 o 2 2 1 3304.77 3353.41 48.04 o 3 2 1 680.09 631.23 22.58 o 4 2 1 12.02 3.57 6.31 o 5 2 1 135.34 133.29 19.72 o 6 2 1 11.12 9.94 12.75 o 7 2 1 32.01 39.34 17.42 o 8 2 1 31.64 43.84 29.03 o -9 3 1 492.18 494.53 84.14 o -8 3 1 230.35 235.10 29.42 o -7 3 1 169.28 133.94 20.78 o -6 3 1 496.24 454.11 36.71 o -5 3 1 3.79 -3.62 6.01 o -4 3 1 762.04 795.73 33.09 o -3 3 1 506.14 499.68 21.88 o -2 3 1 5060.82 5324.86 45.60 o -1 3 1 4239.70 4165.85 36.74 o 0 3 1 2276.97 2288.75 34.69 o 1 3 1 10.55 8.72 4.99 o 2 3 1 330.57 326.02 19.15 o 3 3 1 96.28 80.20 12.22 o 4 3 1 1074.67 1020.03 81.54 o 5 3 1 547.05 551.18 42.40 o 6 3 1 437.82 469.16 72.97 o 7 3 1 228.95 179.06 35.91 o 8 3 1 251.33 235.12 54.87 o -8 4 1 269.62 256.25 40.04 o -7 4 1 10.86 -8.77 21.82 o -6 4 1 53.40 45.76 22.02 o -5 4 1 2.48 3.57 6.75 o -4 4 1 34.71 24.48 9.72 o -3 4 1 9.78 12.80 6.54 o -2 4 1 0.03 -2.18 2.66 o -1 4 1 1136.18 1129.31 22.12 o 0 4 1 1880.91 1815.85 39.88 o 1 4 1 4.79 0.28 6.91 o 2 4 1 4.92 4.90 4.45 o 3 4 1 364.34 340.75 24.29 o 4 4 1 1.11 -8.40 9.13 o 5 4 1 0.97 1.97 9.01 o 6 4 1 0.20 -6.05 17.39 o 7 4 1 358.15 353.99 51.15 o -8 5 1 287.89 383.81 69.20 o -7 5 1 508.73 505.63 46.71 o -6 5 1 40.72 26.53 13.78 o -5 5 1 1291.57 1305.13 76.70 o -4 5 1 1105.07 1100.44 57.05 o -3 5 1 3560.74 3441.17 62.96 o -2 5 1 1278.51 1188.34 22.76 o -1 5 1 1329.98 1301.66 26.76 o 0 5 1 543.36 568.00 22.24 o 1 5 1 771.48 795.22 26.01 o 2 5 1 733.02 725.65 51.06 o 3 5 1 1804.91 1841.11 58.68 o 4 5 1 592.81 638.87 56.15 o 5 5 1 494.98 534.26 45.45 o 6 5 1 489.50 487.60 129.67 o 7 5 1 96.26 90.03 47.14 o -8 6 1 18.09 46.96 18.58 o -7 6 1 0.05 7.67 10.94 o -6 6 1 39.49 31.92 17.04 o -5 6 1 188.02 195.65 33.57 o -4 6 1 95.76 79.34 16.20 o -3 6 1 79.41 97.91 14.36 o -2 6 1 9.43 4.12 6.27 o -1 6 1 232.79 232.91 19.90 o 0 6 1 33.32 25.10 9.98 o 1 6 1 54.46 53.08 9.52 o 2 6 1 229.76 233.53 24.39 o 3 6 1 0.02 5.10 11.67 o 4 6 1 99.14 120.80 28.16 o 5 6 1 97.00 115.20 26.66 o 6 6 1 1.26 16.34 11.69 o 7 6 1 115.67 127.36 24.05 o -7 7 1 121.14 102.37 68.28 o -6 7 1 407.24 439.90 55.30 o -5 7 1 42.25 20.91 14.15 o -4 7 1 553.91 605.05 57.51 o -3 7 1 604.02 650.13 64.04 o -2 7 1 361.08 352.73 26.59 o -1 7 1 2.30 2.78 6.06 o 0 7 1 22.14 42.17 12.94 o 1 7 1 822.39 793.05 39.25 o 2 7 1 427.78 426.33 35.29 o 3 7 1 73.45 49.88 19.09 o 4 7 1 28.93 60.19 19.63 o 5 7 1 118.50 121.45 29.73 o 6 7 1 9.01 -9.50 11.40 o -6 8 1 11.65 -0.81 14.24 o -5 8 1 194.50 233.38 40.36 o -4 8 1 100.86 111.70 20.96 o -3 8 1 3.63 3.10 9.06 o -2 8 1 70.41 81.76 14.54 o -1 8 1 73.81 56.68 17.33 o 0 8 1 149.84 140.42 24.53 o 1 8 1 40.89 57.00 14.88 o 2 8 1 12.83 14.15 10.65 o 3 8 1 17.68 5.04 27.01 o 4 8 1 78.27 62.64 21.58 o 5 8 1 3.42 -9.33 12.62 o 6 8 1 28.03 17.64 35.09 o -6 9 1 45.19 34.52 16.73 o -5 9 1 131.83 155.30 31.86 o -4 9 1 389.32 460.87 84.72 o -3 9 1 339.77 386.24 39.50 o -2 9 1 162.23 188.98 40.76 o -1 9 1 407.53 394.00 55.73 o 0 9 1 460.27 424.63 46.05 o 1 9 1 454.61 415.22 39.34 o 2 9 1 913.12 1022.20 126.63 o 3 9 1 484.29 504.41 59.53 o 4 9 1 164.77 178.59 44.17 o 5 9 1 99.14 118.62 29.32 o -4 10 1 4.03 -2.93 11.92 o -3 10 1 7.80 12.78 13.44 o -2 10 1 13.44 5.82 11.63 o -1 10 1 115.28 146.57 27.41 o 0 10 1 7.75 -0.10 13.12 o 1 10 1 6.78 14.93 11.83 o 2 10 1 27.23 38.83 18.51 o 3 10 1 28.20 -0.66 13.70 o -3 11 1 46.06 55.14 20.94 o -2 11 1 87.25 67.14 21.95 o -1 11 1 2.10 -3.94 15.00 o 0 11 1 134.96 201.04 35.95 o 1 11 1 186.40 217.26 53.18 o 2 11 1 168.14 126.01 29.79 o -8 0 2 15.02 -0.31 17.52 o -7 0 2 303.59 349.40 38.40 o -6 0 2 225.81 254.50 30.55 o -5 0 2 4388.20 4447.91 93.44 o -4 0 2 1433.07 1542.38 48.02 o -3 0 2 2744.27 2834.89 45.03 o -2 0 2 5096.90 5195.78 46.44 o -1 0 2 3385.10 3588.03 72.23 o 0 0 2 24.78 1.23 4.51 o 1 0 2 2560.65 2697.83 41.50 o 2 0 2 10004.16 10745.65 110.57 o 3 0 2 1848.44 1844.13 53.39 o 4 0 2 2691.18 2720.50 74.27 o 5 0 2 82.30 87.17 33.10 o 6 0 2 1834.85 1589.41 117.59 o 7 0 2 152.30 149.19 45.53 o 8 0 2 363.77 279.53 61.45 o -9 1 2 0.26 -23.79 15.86 o -8 1 2 87.66 79.73 15.13 o -7 1 2 93.16 125.01 16.22 o -6 1 2 194.68 166.56 17.59 o -5 1 2 46.95 45.45 9.00 o -4 1 2 584.82 537.26 26.55 o -3 1 2 3168.79 3118.66 36.84 o -2 1 2 3649.09 3628.50 33.19 o -1 1 2 515.88 486.56 12.26 o 0 1 2 1650.90 1598.45 34.01 o 1 1 2 306.11 258.85 38.44 o 2 1 2 1285.94 1283.60 25.59 o 3 1 2 102.08 95.50 15.52 o 4 1 2 169.66 139.01 18.85 o 5 1 2 227.91 232.10 56.32 o 6 1 2 11.29 12.30 12.61 o 7 1 2 11.48 24.63 15.81 o 8 1 2 0.01 -7.22 18.50 o -9 2 2 50.96 57.11 25.51 o -8 2 2 86.46 93.98 17.24 o -7 2 2 435.27 444.96 31.03 o -6 2 2 2015.18 2007.70 58.86 o -5 2 2 570.42 567.45 30.31 o -4 2 2 974.52 977.29 40.66 o -3 2 2 500.94 558.29 20.92 o -2 2 2 30.55 19.10 4.20 o -1 2 2 55.96 31.97 6.53 o 0 2 2 51.58 77.88 7.62 o 1 2 2 1090.72 1151.91 23.22 o 2 2 2 344.58 310.08 15.53 o 3 2 2 2241.36 2296.64 42.06 o 4 2 2 54.05 53.83 13.49 o 5 2 2 559.91 617.59 59.56 o 6 2 2 2.24 -1.56 10.20 o 7 2 2 528.75 467.21 58.43 o -9 3 2 0.99 1.56 20.71 o -8 3 2 5.63 -3.58 11.80 o -7 3 2 126.33 127.84 30.25 o -6 3 2 384.06 384.37 32.95 o -5 3 2 0.56 -2.28 5.81 o -4 3 2 4.79 2.88 6.14 o -3 3 2 552.68 516.75 22.08 o -2 3 2 1941.84 1834.02 36.10 o -1 3 2 542.48 501.33 18.25 o 0 3 2 1505.72 1447.01 32.24 o 1 3 2 2.88 2.09 5.09 o 2 3 2 230.14 205.30 14.84 o 3 3 2 0.22 0.61 8.07 o 4 3 2 111.66 111.23 19.80 o 5 3 2 154.51 117.73 31.63 o 6 3 2 21.30 6.86 11.31 o 7 3 2 49.65 36.12 17.75 o -9 4 2 105.99 104.38 24.62 o -8 4 2 324.34 265.07 39.14 o -7 4 2 171.82 198.27 25.66 o -6 4 2 399.97 391.57 29.22 o -5 4 2 566.74 549.53 33.78 o -4 4 2 1221.85 1147.94 58.07 o -3 4 2 384.91 370.49 26.72 o -2 4 2 4530.99 4577.55 63.22 o -1 4 2 3044.59 3004.16 46.98 o 0 4 2 4479.72 4226.92 54.96 o 1 4 2 1033.97 1008.32 27.66 o 2 4 2 2552.30 2631.88 53.69 o 3 4 2 264.61 267.60 34.80 o 4 4 2 646.11 688.47 46.18 o 5 4 2 270.79 246.62 30.36 o 6 4 2 492.64 502.17 60.76 o 7 4 2 73.07 -1.19 81.41 o -8 5 2 1.18 -4.56 12.86 o -7 5 2 0.24 -10.25 11.22 o -6 5 2 354.29 361.42 29.08 o -5 5 2 0.24 4.32 8.11 o -4 5 2 659.29 676.38 32.27 o -3 5 2 81.05 78.06 12.34 o -2 5 2 149.44 132.94 14.69 o -1 5 2 2221.82 2178.65 60.55 o 0 5 2 98.09 88.41 13.39 o 1 5 2 246.87 272.44 18.93 o 2 5 2 1695.65 1657.57 40.23 o 3 5 2 86.09 90.34 21.56 o 4 5 2 51.53 26.25 21.90 o 5 5 2 191.42 236.71 32.09 o 6 5 2 33.73 39.63 13.46 o 7 5 2 0.23 -34.84 42.14 o -8 6 2 149.09 141.28 61.97 o -7 6 2 197.33 210.40 37.00 o -6 6 2 2.65 14.16 15.99 o -5 6 2 349.18 316.81 31.42 o -4 6 2 522.35 470.87 44.94 o -3 6 2 2336.55 2278.12 55.02 o -2 6 2 677.71 660.06 29.81 o -1 6 2 1515.06 1481.36 81.15 o 0 6 2 258.10 251.55 19.84 o 1 6 2 1100.28 1058.26 33.43 o 2 6 2 1.90 13.72 8.65 o 3 6 2 318.54 332.81 42.62 o 4 6 2 388.18 451.36 53.07 o 5 6 2 200.11 188.00 28.84 o 6 6 2 45.70 66.60 27.35 o -7 7 2 0.93 4.05 25.42 o -6 7 2 44.79 64.63 20.57 o -5 7 2 47.63 19.22 11.16 o -4 7 2 84.21 92.16 14.89 o -3 7 2 63.86 50.54 11.63 o -2 7 2 196.67 206.32 21.03 o -1 7 2 15.07 13.04 8.41 o 0 7 2 53.33 44.37 13.33 o 1 7 2 144.10 120.23 40.18 o 2 7 2 40.94 34.88 16.64 o 3 7 2 270.52 303.45 43.32 o 4 7 2 31.39 24.84 16.90 o 5 7 2 5.26 -17.91 11.94 o 6 7 2 0.72 -6.51 11.40 o -7 8 2 75.67 111.65 27.85 o -6 8 2 157.20 202.93 48.38 o -5 8 2 143.10 178.46 34.25 o -4 8 2 567.74 569.47 65.28 o -3 8 2 348.14 346.80 29.24 o -2 8 2 311.28 318.79 27.01 o -1 8 2 117.81 144.43 26.78 o 0 8 2 703.33 673.27 58.45 o 1 8 2 82.11 90.90 17.76 o 2 8 2 527.63 552.35 95.82 o 3 8 2 181.00 180.63 35.75 o 4 8 2 327.84 415.82 56.28 o 5 8 2 356.24 452.89 59.51 o -6 9 2 0.93 13.12 14.12 o -5 9 2 53.82 53.90 22.53 o -4 9 2 59.47 40.11 13.31 o -3 9 2 139.77 158.05 24.83 o -2 9 2 0.16 -5.89 16.30 o -1 9 2 139.67 160.81 29.12 o 0 9 2 92.15 111.60 21.23 o 1 9 2 1.37 -17.37 11.58 o 2 9 2 10.18 29.95 18.82 o 3 9 2 17.22 30.24 21.40 o 4 9 2 45.36 78.05 25.85 o -5 10 2 63.60 100.38 26.33 o -4 10 2 56.77 46.09 24.04 o -3 10 2 52.84 80.62 18.39 o -2 10 2 178.05 159.62 32.21 o -1 10 2 446.53 450.81 52.03 o 0 10 2 261.03 282.49 34.20 o 1 10 2 412.64 391.43 52.44 o 2 10 2 46.11 46.43 26.00 o 3 10 2 52.16 40.65 24.94 o -3 11 2 6.68 7.44 23.03 o -2 11 2 32.19 5.18 23.29 o -1 11 2 12.75 -6.15 13.98 o 0 11 2 11.39 31.93 21.86 o 1 11 2 14.37 4.18 15.57 o -9 1 3 47.92 7.23 18.78 o -8 1 3 399.30 439.83 47.20 o -7 1 3 679.07 627.76 32.59 o -6 1 3 2218.02 2262.98 51.10 o -5 1 3 895.94 940.62 26.86 o -4 1 3 2530.70 2608.03 34.82 o -3 1 3 646.07 678.40 14.63 o -2 1 3 1002.88 1130.41 27.80 o -1 1 3 77.33 112.54 8.47 o 0 1 3 995.36 1070.94 31.78 o 1 1 3 4652.72 4885.83 65.93 o 2 1 3 3028.06 3207.92 39.86 o 3 1 3 241.27 264.05 23.90 o 4 1 3 163.62 166.83 30.91 o 5 1 3 195.04 199.12 46.82 o 6 1 3 523.53 386.70 51.99 o 7 1 3 435.65 408.99 57.05 o -9 2 3 38.86 23.14 19.98 o -8 2 3 26.98 15.94 21.72 o -7 2 3 115.43 99.97 14.42 o -6 2 3 57.93 73.20 11.90 o -5 2 3 8.29 14.12 6.18 o -4 2 3 116.74 134.24 11.89 o -3 2 3 1.20 -0.72 4.13 o -2 2 3 1160.09 1069.93 23.86 o -1 2 3 4.69 4.30 4.75 o 0 2 3 2685.70 2626.03 35.03 o 1 2 3 1145.56 1158.49 42.06 o 2 2 3 125.16 129.18 17.21 o 3 2 3 332.03 298.21 27.29 o 4 2 3 132.34 105.93 31.38 o 5 2 3 109.21 79.33 24.88 o 6 2 3 0.06 6.94 12.30 o 7 2 3 0.08 -12.08 22.60 o -9 3 3 117.09 90.05 23.52 o -8 3 3 71.17 28.25 15.52 o -7 3 3 861.67 902.06 64.14 o -6 3 3 199.23 220.99 20.62 o -5 3 3 2602.50 2598.64 48.40 o -4 3 3 235.75 232.24 24.93 o -3 3 3 2409.09 2307.38 44.03 o -2 3 3 10.95 2.80 3.54 o -1 3 3 412.84 433.03 17.26 o 0 3 3 2131.33 2063.84 34.70 o 1 3 3 1339.99 1318.67 28.65 o 2 3 3 791.87 754.30 41.71 o 3 3 3 672.37 707.99 40.03 o 4 3 3 3.45 15.49 17.82 o 5 3 3 86.99 43.95 23.31 o 6 3 3 187.52 102.55 61.49 o 7 3 3 262.62 244.29 42.48 o -9 4 3 0.08 -0.82 14.59 o -8 4 3 8.76 -10.70 17.95 o -7 4 3 300.95 272.63 30.02 o -6 4 3 177.42 177.60 19.52 o -5 4 3 0.01 -1.38 5.63 o -4 4 3 407.77 379.53 25.15 o -3 4 3 431.04 437.23 24.63 o -2 4 3 855.25 808.22 23.90 o -1 4 3 79.05 64.87 9.87 o 0 4 3 526.25 537.45 20.75 o 1 4 3 146.55 156.32 13.35 o 2 4 3 110.59 80.36 20.25 o 3 4 3 49.98 39.38 16.87 o 4 4 3 2.47 19.69 11.18 o 5 4 3 25.26 19.06 14.66 o 6 4 3 1.50 -22.02 20.90 o -9 5 3 100.16 46.92 22.19 o -8 5 3 207.50 195.66 34.53 o -7 5 3 34.16 -1.60 12.09 o -6 5 3 742.48 788.66 44.79 o -5 5 3 184.06 197.17 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