data_2241225 _cell_angle_alpha 90.000 _cell_angle_beta 104.756 _cell_angle_gamma 90.000 _cell_length_a 10.1466 _cell_length_b 13.9076 _cell_length_c 12.7775 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8036 _cod_data_source_file pj2023Isup2.hkl _cod_data_source_block I _shelx_title ' xstr0435 in P21/n No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.60 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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' 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 0 251.67 270.82 12.97 o 4 0 0 1299.59 1488.57 58.00 o 6 0 0 4148.45 3918.09 202.85 o 8 0 0 1469.00 1428.19 48.67 o 10 0 0 30.58 -7.69 15.17 o 12 0 0 680.38 684.03 33.89 o 1 1 0 1119.01 1179.40 51.00 o 2 1 0 490.09 598.76 16.80 o 3 1 0 3200.65 3389.66 51.19 o 4 1 0 814.07 785.01 25.70 o 5 1 0 560.79 671.26 45.11 o 6 1 0 18828.49 19172.27 315.75 o 7 1 0 95.97 83.88 6.78 o 8 1 0 409.40 412.23 14.36 o 9 1 0 102.00 113.33 13.50 o 10 1 0 503.77 511.11 27.10 o 11 1 0 2.42 -11.35 15.07 o 12 1 0 320.43 387.56 18.15 o 0 2 0 50893.51 51273.24 198.75 o 1 2 0 2189.90 2179.52 48.68 o 2 2 0 8855.97 9009.71 69.84 o 3 2 0 566.65 592.85 19.98 o 4 2 0 191.52 168.91 15.06 o 5 2 0 12.61 17.86 8.86 o 6 2 0 209.05 190.32 29.96 o 7 2 0 448.55 433.48 18.47 o 8 2 0 4577.90 4589.56 66.97 o 9 2 0 565.86 590.76 28.02 o 10 2 0 335.40 820.11 436.66 o 11 2 0 388.04 277.52 24.53 o 12 2 0 469.53 561.68 33.40 o 1 3 0 6969.53 6937.01 62.61 o 2 3 0 1203.21 1225.58 36.66 o 3 3 0 20.79 17.60 5.94 o 4 3 0 849.30 698.18 24.78 o 5 3 0 517.97 572.24 31.33 o 6 3 0 5354.67 5870.95 197.38 o 7 3 0 569.63 511.89 23.57 o 8 3 0 527.22 559.90 48.73 o 9 3 0 1610.54 1608.48 52.58 o 10 3 0 29.85 36.28 11.20 o 11 3 0 8.73 -11.82 11.82 o 0 4 0 355.27 289.13 23.89 o 1 4 0 166.09 173.81 12.92 o 2 4 0 1068.44 1036.11 27.11 o 3 4 0 7460.23 7685.11 151.77 o 4 4 0 3621.77 3507.53 70.56 o 5 4 0 2.22 5.01 9.70 o 6 4 0 213.07 223.50 40.36 o 7 4 0 7.92 12.84 8.17 o 8 4 0 4189.33 4273.15 73.53 o 9 4 0 15.07 9.16 10.84 o 10 4 0 1794.86 1854.62 43.37 o 11 4 0 437.01 471.21 18.22 o 1 5 0 1227.92 1228.42 35.68 o 2 5 0 3420.63 3592.24 56.98 o 3 5 0 700.49 680.47 29.34 o 4 5 0 4512.30 4299.01 86.81 o 5 5 0 936.61 901.61 48.43 o 6 5 0 620.34 546.53 22.46 o 7 5 0 1523.35 1565.70 35.70 o 8 5 0 23.62 31.51 11.54 o 9 5 0 895.72 874.69 34.26 o 10 5 0 36.45 16.11 15.79 o 11 5 0 725.74 744.15 20.13 o 0 6 0 325.50 384.98 33.60 o 1 6 0 754.20 687.37 30.33 o 2 6 0 3739.95 3707.55 64.36 o 3 6 0 5654.65 5929.96 122.28 o 4 6 0 234.88 159.57 23.22 o 5 6 0 2602.86 2506.08 84.62 o 6 6 0 0.65 0.50 8.02 o 7 6 0 40.64 24.28 7.70 o 8 6 0 1563.52 1556.95 45.29 o 9 6 0 0.31 -0.71 13.82 o 10 6 0 1259.54 1246.32 48.52 o 11 6 0 176.53 905.76 529.86 o 1 7 0 123.34 100.97 13.91 o 2 7 0 4101.61 4419.80 101.09 o 3 7 0 608.53 614.99 42.93 o 4 7 0 3306.48 3247.13 104.84 o 5 7 0 3886.37 3744.48 53.28 o 6 7 0 197.14 159.82 12.84 o 7 7 0 2026.07 1942.87 51.05 o 8 7 0 391.75 425.73 35.86 o 9 7 0 220.80 233.48 22.06 o 10 7 0 10.62 4.82 8.10 o 11 7 0 1310.08 1273.11 43.98 o 0 8 0 827.51 740.70 80.98 o 1 8 0 3058.78 2898.85 86.99 o 2 8 0 1463.63 1391.53 65.18 o 3 8 0 522.50 548.93 56.52 o 4 8 0 17.45 22.33 5.73 o 5 8 0 1676.81 1596.24 33.05 o 6 8 0 723.85 732.20 27.85 o 7 8 0 14.32 20.84 9.96 o 8 8 0 365.91 375.76 30.18 o 9 8 0 4.94 11.30 9.22 o 10 8 0 517.48 421.45 42.27 o 1 9 0 1.71 -5.36 9.73 o 2 9 0 303.66 240.63 28.63 o 3 9 0 3007.38 3009.37 62.19 o 4 9 0 2386.28 2354.81 39.94 o 5 9 0 935.34 889.63 26.02 o 6 9 0 131.90 122.23 14.53 o 7 9 0 432.05 405.77 20.65 o 8 9 0 882.82 891.51 33.22 o 9 9 0 461.38 394.91 23.62 o 10 9 0 0.39 -2.51 8.48 o 0 10 0 1056.71 909.74 35.67 o 1 10 0 543.56 484.35 18.27 o 2 10 0 3395.40 3169.88 42.13 o 3 10 0 841.42 852.28 25.41 o 4 10 0 924.31 865.34 26.28 o 5 10 0 122.96 108.30 11.33 o 6 10 0 734.98 756.39 26.58 o 7 10 0 365.92 388.89 33.31 o 8 10 0 77.93 91.58 11.89 o 9 10 0 207.96 173.56 18.81 o 1 11 0 983.77 954.88 41.95 o 2 11 0 357.32 329.46 18.60 o 3 11 0 2223.33 2191.50 40.46 o 4 11 0 1439.48 1400.91 36.50 o 5 11 0 96.98 120.71 12.33 o 6 11 0 809.38 789.98 26.58 o 7 11 0 289.82 264.60 15.95 o 8 11 0 442.74 481.70 25.91 o 9 11 0 0.07 -7.12 7.12 o 0 12 0 162.17 156.08 25.27 o 1 12 0 89.76 79.62 14.79 o 2 12 0 1214.63 1257.39 39.29 o 3 12 0 890.28 885.90 26.32 o 4 12 0 73.87 68.89 9.79 o 5 12 0 61.02 52.84 10.64 o 6 12 0 157.87 151.08 10.82 o 7 12 0 455.58 470.11 21.31 o 8 12 0 71.17 45.60 8.40 o 1 13 0 874.04 874.46 28.88 o 2 13 0 414.24 419.14 19.91 o 3 13 0 710.23 722.45 26.22 o 4 13 0 804.66 802.70 26.05 o 5 13 0 373.80 391.36 17.91 o 6 13 0 0.39 -6.05 6.05 o 7 13 0 139.33 118.27 10.16 o 0 14 0 807.72 799.67 37.81 o 1 14 0 123.10 113.07 11.46 o 2 14 0 52.26 53.12 10.50 o 3 14 0 285.49 303.25 29.61 o 4 14 0 563.96 655.02 34.76 o 5 14 0 557.35 575.14 28.76 o 6 14 0 13.74 -2.93 5.53 o 1 15 0 643.13 686.37 22.24 o 2 15 0 807.25 850.97 31.43 o 3 15 0 79.21 110.15 17.86 o 4 15 0 294.71 334.52 20.97 o 5 15 0 348.08 371.41 18.89 o 0 16 0 221.98 210.61 42.95 o 1 16 0 1134.02 1220.60 30.08 o 2 16 0 27.08 22.71 6.39 o 3 16 0 11.67 6.82 6.77 o 4 16 0 38.50 38.29 7.96 o 1 17 0 22.05 6.24 6.70 o 2 17 0 156.39 147.23 14.23 o -11 0 1 945.01 873.07 51.06 o -9 0 1 41.15 8.17 22.34 o -7 0 1 8219.25 7851.85 226.20 o -5 0 1 17652.62 18667.97 392.57 o -3 0 1 14715.36 15280.17 276.94 o -1 0 1 1814.26 1817.75 28.24 o 1 0 1 3421.41 3328.61 59.11 o 3 0 1 733.59 662.55 30.01 o 5 0 1 1860.96 1913.88 91.86 o 7 0 1 13758.63 14241.71 365.06 o 9 0 1 25.89 15.32 9.94 o 11 0 1 38.47 27.90 29.24 o -11 1 1 121.98 75.66 19.11 o -10 1 1 145.78 140.38 34.74 o -9 1 1 235.13 262.27 14.70 o -8 1 1 1332.70 1398.98 25.00 o -7 1 1 6286.13 6414.41 63.71 o -6 1 1 116.64 119.19 29.03 o -5 1 1 229.48 207.93 17.93 o -4 1 1 300.81 282.41 17.56 o -3 1 1 2971.13 3027.82 72.80 o -2 1 1 4384.66 4528.30 40.88 o -1 1 1 12554.68 12661.31 64.15 o 0 1 1 2156.54 2098.04 28.59 o 1 1 1 26289.73 26566.19 132.88 o 2 1 1 1209.95 1231.43 22.37 o 3 1 1 174.31 169.15 8.71 o 4 1 1 374.99 353.80 19.23 o 5 1 1 50.37 67.04 12.73 o 6 1 1 26.35 20.62 12.26 o 7 1 1 233.99 218.80 10.83 o 8 1 1 253.76 272.69 15.12 o 9 1 1 335.23 376.34 22.60 o 10 1 1 577.67 575.68 30.22 o 11 1 1 251.83 192.20 31.73 o -11 2 1 22.90 31.46 7.64 o -9 2 1 104.86 115.77 9.37 o -8 2 1 299.98 299.24 13.50 o -7 2 1 2610.49 2742.60 48.41 o -6 2 1 6.46 19.27 19.15 o -5 2 1 7553.36 8006.68 131.09 o -4 2 1 1671.84 1673.95 43.40 o -3 2 1 3301.35 3414.50 54.44 o -2 2 1 17.85 37.12 9.16 o -1 2 1 1419.21 1426.51 30.13 o 0 2 1 229.39 192.45 11.64 o 1 2 1 4747.50 4796.57 57.74 o 2 2 1 3.66 11.32 5.35 o 3 2 1 2489.76 2363.73 39.48 o 4 2 1 2714.10 2656.23 67.47 o 5 2 1 3093.93 3274.80 103.42 o 6 2 1 269.72 298.72 30.80 o 7 2 1 8413.16 8356.65 120.45 o 8 2 1 223.62 222.74 16.25 o 9 2 1 14.16 13.41 9.33 o 10 2 1 1424.78 1398.48 56.12 o 11 2 1 4.41 -14.39 14.39 o -11 3 1 553.25 564.32 21.70 o -10 3 1 1986.06 2009.55 36.52 o -9 3 1 1149.44 1135.90 33.96 o -8 3 1 486.24 496.45 21.82 o -7 3 1 725.20 713.81 25.26 o -6 3 1 68.76 58.23 13.97 o -5 3 1 23.96 9.54 7.77 o -4 3 1 231.15 203.72 13.74 o -3 3 1 91.49 81.93 12.39 o -2 3 1 12050.78 12439.04 120.95 o -1 3 1 2410.34 2468.92 41.05 o 0 3 1 504.49 454.04 78.70 o 1 3 1 47537.17 47921.71 208.15 o 2 3 1 176.64 149.70 11.95 o 3 3 1 3432.13 3610.45 70.42 o 4 3 1 4254.37 4273.56 67.91 o 5 3 1 2173.97 2303.95 80.33 o 6 3 1 176.60 172.97 36.61 o 7 3 1 333.55 371.57 28.36 o 8 3 1 416.26 423.48 24.54 o 9 3 1 3808.05 3765.65 156.09 o 10 3 1 903.99 962.48 41.09 o 11 3 1 403.18 348.42 19.52 o -11 4 1 62.45 173.90 24.09 o -10 4 1 0.41 -16.74 16.74 o -9 4 1 6.37 -0.62 6.62 o -8 4 1 363.81 379.30 19.31 o -7 4 1 351.46 347.90 15.54 o -6 4 1 852.00 837.21 59.11 o -5 4 1 7537.53 7674.89 249.57 o -4 4 1 1173.35 1136.26 45.80 o -3 4 1 18519.83 18914.88 214.98 o -2 4 1 2326.60 2310.66 57.46 o -1 4 1 1698.96 1572.90 39.73 o 0 4 1 821.11 702.10 25.33 o 1 4 1 830.79 745.94 31.36 o 2 4 1 13.60 10.86 7.53 o 3 4 1 16349.09 17514.49 173.88 o 4 4 1 7110.19 7140.68 104.33 o 5 4 1 1191.69 1091.13 116.28 o 6 4 1 7.44 23.88 10.05 o 7 4 1 1552.60 1576.95 40.33 o 8 4 1 272.51 302.81 26.88 o 9 4 1 17.66 -0.25 9.23 o 10 4 1 1235.18 1363.47 36.36 o 11 4 1 40.18 37.36 6.01 o -11 5 1 1408.01 1356.02 28.18 o -10 5 1 778.76 766.59 21.43 o -9 5 1 2526.81 2516.32 42.74 o -8 5 1 10.46 13.86 8.01 o -7 5 1 840.23 777.27 23.75 o -6 5 1 7.91 19.86 6.56 o -5 5 1 2.35 8.21 9.85 o -4 5 1 1159.64 1174.04 55.29 o -3 5 1 29.67 6.24 7.87 o -2 5 1 6704.89 6679.49 101.14 o -1 5 1 730.03 685.97 26.92 o 0 5 1 1705.01 1720.98 43.17 o 1 5 1 3576.96 3626.65 62.23 o 2 5 1 5141.75 5415.51 91.61 o 3 5 1 3366.76 3572.36 109.89 o 4 5 1 454.45 367.77 27.34 o 5 5 1 2366.24 2232.37 108.22 o 6 5 1 513.65 517.13 26.34 o 7 5 1 19.97 11.49 10.02 o 8 5 1 545.98 537.03 34.70 o 9 5 1 4171.63 4350.49 124.85 o 10 5 1 275.31 248.96 24.17 o 11 5 1 882.35 835.39 38.94 o -11 6 1 45.96 509.65 344.89 o -10 6 1 910.17 844.41 33.81 o -9 6 1 292.70 265.67 24.70 o -8 6 1 4762.92 4670.60 70.09 o -7 6 1 361.26 321.72 18.01 o -6 6 1 43.31 45.54 7.47 o -5 6 1 4863.24 5067.45 117.72 o -4 6 1 3397.96 3540.15 100.57 o -3 6 1 12768.08 13018.80 142.02 o -2 6 1 1181.88 1243.91 42.09 o -1 6 1 581.17 525.58 26.98 o 0 6 1 224.60 220.48 18.88 o 1 6 1 718.13 712.39 31.37 o 2 6 1 906.96 831.15 33.10 o 3 6 1 3185.14 3025.55 88.15 o 4 6 1 1278.89 1219.36 52.16 o 5 6 1 3192.33 3231.27 72.86 o 6 6 1 529.67 514.42 22.81 o 7 6 1 5.90 0.48 8.20 o 8 6 1 759.36 728.82 34.65 o 9 6 1 85.84 50.43 22.36 o 10 6 1 355.95 386.56 19.18 o 11 6 1 55.99 61.83 12.15 o -11 7 1 119.55 457.91 283.64 o -10 7 1 326.82 341.89 34.33 o -9 7 1 3443.75 3439.30 63.38 o -8 7 1 320.75 309.93 20.83 o -7 7 1 778.59 714.55 26.53 o -6 7 1 673.76 622.66 25.03 o -5 7 1 15.23 17.85 9.13 o -4 7 1 2696.71 2667.96 93.21 o -3 7 1 5.85 12.20 17.92 o -2 7 1 6960.03 7155.50 131.03 o -1 7 1 1089.88 943.70 37.91 o 0 7 1 1497.54 1524.25 49.07 o 1 7 1 1004.59 850.76 36.96 o 2 7 1 4267.40 4309.27 99.89 o 3 7 1 3988.59 3879.68 107.18 o 4 7 1 78.67 70.62 15.43 o 5 7 1 1.29 2.64 6.36 o 6 7 1 993.81 937.20 31.35 o 7 7 1 320.10 298.47 21.77 o 8 7 1 10.01 1.69 9.97 o 9 7 1 264.95 232.37 18.33 o 10 7 1 0.28 -2.31 6.72 o -10 8 1 640.57 551.01 25.59 o -9 8 1 45.26 68.33 15.14 o -8 8 1 1222.28 1243.12 39.54 o -7 8 1 56.99 58.47 9.30 o -6 8 1 1795.68 1738.15 52.43 o -5 8 1 1226.81 1150.53 29.27 o -4 8 1 667.10 584.46 23.17 o -3 8 1 2726.50 2734.81 142.95 o -2 8 1 6.14 3.05 10.72 o -1 8 1 524.16 605.51 41.57 o 0 8 1 356.77 404.85 28.20 o 1 8 1 16.69 12.13 8.96 o 2 8 1 814.49 744.19 45.90 o 3 8 1 0.37 -4.66 11.41 o 4 8 1 595.59 539.44 18.21 o 5 8 1 1785.05 1663.01 45.30 o 6 8 1 47.30 63.96 11.34 o 7 8 1 389.72 376.94 25.86 o 8 8 1 1577.36 1492.58 54.71 o 9 8 1 344.89 323.91 18.22 o 10 8 1 73.12 119.63 17.21 o -10 9 1 221.21 218.92 15.94 o -9 9 1 309.11 300.15 17.49 o -8 9 1 380.29 422.23 32.73 o -7 9 1 456.45 420.09 20.67 o -6 9 1 127.01 109.90 12.60 o -5 9 1 831.27 834.43 23.29 o -4 9 1 839.08 803.16 20.62 o -3 9 1 34.35 30.03 5.82 o -2 9 1 2782.84 2795.33 94.69 o -1 9 1 6237.48 6137.65 136.83 o 0 9 1 717.02 675.59 38.04 o 1 9 1 15.51 16.70 12.68 o 2 9 1 1389.76 1264.88 51.87 o 3 9 1 1870.76 1860.33 34.44 o 4 9 1 1155.33 1069.64 27.45 o 5 9 1 1231.77 1134.46 30.21 o 6 9 1 2329.82 2244.14 44.95 o 7 9 1 391.41 375.61 20.27 o 8 9 1 59.67 64.69 14.32 o 9 9 1 122.69 100.60 19.91 o 10 9 1 14.77 15.03 8.70 o -10 10 1 48.03 32.73 13.12 o -9 10 1 142.68 150.57 15.61 o -8 10 1 14.49 39.41 13.06 o -7 10 1 1435.39 1367.16 60.33 o -6 10 1 268.43 279.90 19.89 o -5 10 1 36.61 24.23 7.38 o -4 10 1 2006.31 1941.43 36.13 o -3 10 1 47.03 23.57 6.82 o -2 10 1 610.36 544.37 19.26 o -1 10 1 26.87 26.47 6.32 o 0 10 1 374.02 347.99 18.41 o 1 10 1 730.31 760.46 22.48 o 2 10 1 42.98 37.06 6.45 o 3 10 1 312.51 296.74 15.17 o 4 10 1 240.51 260.48 16.02 o 5 10 1 2765.48 2791.93 50.31 o 6 10 1 495.03 534.29 25.29 o 7 10 1 39.95 31.26 9.42 o 8 10 1 240.31 235.99 24.40 o 9 10 1 724.07 596.11 45.03 o -9 11 1 113.80 100.22 13.40 o -8 11 1 1180.89 1303.36 42.25 o -7 11 1 3.45 12.52 6.96 o -6 11 1 169.14 195.32 14.43 o -5 11 1 1021.97 1053.82 28.45 o -4 11 1 217.20 214.80 14.05 o -3 11 1 655.24 658.23 25.45 o -2 11 1 540.32 530.17 20.85 o -1 11 1 2788.03 2595.36 50.71 o 0 11 1 1003.75 925.61 31.27 o 1 11 1 64.32 56.48 7.63 o 2 11 1 749.44 694.02 21.64 o 3 11 1 3.46 6.12 6.77 o 4 11 1 171.69 173.98 13.99 o 5 11 1 206.14 250.53 16.67 o 6 11 1 0.89 4.30 7.25 o 7 11 1 27.04 20.59 7.07 o 8 11 1 571.13 526.62 20.90 o 9 11 1 199.91 199.10 18.17 o -8 12 1 158.88 153.76 14.51 o -7 12 1 20.50 10.80 9.18 o -6 12 1 477.81 458.10 23.04 o -5 12 1 45.50 41.38 7.46 o -4 12 1 804.02 802.32 25.36 o -3 12 1 582.42 572.61 23.71 o -2 12 1 2188.41 2269.26 50.70 o -1 12 1 39.05 29.24 7.04 o 0 12 1 378.20 368.03 17.60 o 1 12 1 116.86 107.68 12.72 o 2 12 1 328.98 284.42 17.63 o 3 12 1 40.16 40.62 10.41 o 4 12 1 1006.03 1055.11 31.21 o 5 12 1 1218.16 1239.04 46.96 o 6 12 1 227.10 229.79 14.19 o 7 12 1 3.23 2.50 5.84 o 8 12 1 78.09 60.67 7.79 o -7 13 1 42.38 30.80 6.67 o -6 13 1 172.11 173.67 11.69 o -5 13 1 51.27 43.34 7.57 o -4 13 1 755.74 797.29 26.85 o -3 13 1 64.53 58.74 9.44 o -2 13 1 104.95 103.92 13.31 o -1 13 1 523.26 546.72 27.27 o 0 13 1 1500.52 1516.42 44.35 o 1 13 1 285.19 276.58 20.42 o 2 13 1 17.77 9.00 7.47 o 3 13 1 783.58 805.70 31.52 o 4 13 1 843.16 864.70 31.90 o 5 13 1 39.41 29.45 6.27 o 6 13 1 84.53 64.31 9.12 o 7 13 1 30.73 10.65 5.20 o -6 14 1 342.30 316.80 20.96 o -5 14 1 4.63 5.47 6.58 o -4 14 1 248.79 253.92 17.25 o -3 14 1 661.48 645.73 23.94 o -2 14 1 1723.95 1867.83 44.45 o -1 14 1 133.24 125.43 12.49 o 0 14 1 475.01 508.24 21.90 o 1 14 1 28.87 32.55 7.95 o 2 14 1 970.66 1021.41 33.16 o 3 14 1 617.26 699.83 34.71 o 4 14 1 447.24 500.43 28.11 o 5 14 1 530.07 585.73 27.39 o 6 14 1 527.59 540.33 34.55 o -5 15 1 7.42 1.82 6.90 o -4 15 1 404.82 451.95 47.42 o -3 15 1 329.19 328.95 17.97 o -2 15 1 0.85 -5.38 5.76 o -1 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