data_2020111 _cell_angle_alpha 90.000 _cell_angle_beta 94.079 _cell_angle_gamma 90.000 _cell_length_a 5.2366 _cell_length_b 8.4264 _cell_length_c 11.3895 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7090 _cod_data_source_file fm3034IIsup3.hkl _cod_data_source_block II _shelx_title ' amphbr in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.14 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 -11 0 91.38 85.33 2.93 o 0 -10 0 706.98 733.48 7.98 o 1 -10 0 273.78 279.84 3.58 o 2 -10 0 79.32 87.09 3.20 o 3 -10 0 5.00 4.67 1.93 o 1 -9 0 71.71 72.94 2.52 o 2 -9 0 409.51 427.40 7.21 o 3 -9 0 284.94 311.53 9.32 o 4 -9 0 123.62 129.40 5.59 o 0 -8 0 569.08 572.34 5.55 o 1 -8 0 345.42 349.70 3.97 o 2 -8 0 112.78 113.60 1.78 o 3 -8 0 0.91 1.00 0.99 o 4 -8 0 60.58 59.60 2.62 o 1 -7 0 238.90 234.89 2.78 o 2 -7 0 475.75 495.53 3.65 o 3 -7 0 541.16 565.36 11.98 o 4 -7 0 242.79 249.06 10.57 o 5 -7 0 32.48 28.75 2.13 o 0 -6 0 1227.01 1215.18 7.38 o 1 -6 0 1058.60 1061.59 5.14 o 2 -6 0 279.53 274.29 4.14 o 3 -6 0 42.33 41.61 1.28 o 4 -6 0 118.82 114.27 2.46 o 5 -6 0 185.97 172.33 3.79 o 6 -6 0 189.52 168.16 12.72 o 1 -5 0 773.24 794.96 3.50 o 2 -5 0 888.41 924.78 16.25 o 3 -5 0 1046.63 1019.52 9.68 o 4 -5 0 591.51 555.26 17.43 o 5 -5 0 79.43 67.26 2.44 o 6 -5 0 0.92 0.28 0.94 o 0 -4 0 1090.26 1109.40 7.96 o 1 -4 0 3340.63 3255.62 59.15 o 2 -4 0 385.44 378.57 8.17 o 3 -4 0 46.85 43.10 1.32 o 4 -4 0 147.93 145.46 2.32 o 5 -4 0 350.67 360.47 5.00 o 6 -4 0 233.41 219.37 5.82 o 1 -3 0 1631.42 1566.65 18.53 o 2 -3 0 644.12 603.21 3.23 o 3 -3 0 1790.97 1800.76 6.61 o 4 -3 0 504.52 477.94 8.56 o 5 -3 0 45.93 46.84 2.71 o 6 -3 0 0.30 -0.63 0.91 o 0 -2 0 2049.37 2015.18 43.65 o 1 -2 0 2751.79 2717.28 38.36 o 2 -2 0 277.38 254.94 3.07 o 3 -2 0 30.64 37.54 1.11 o 4 -2 0 230.15 226.72 3.36 o 5 -2 0 431.49 409.14 7.98 o 6 -2 0 401.66 416.20 7.19 o 1 -1 0 1386.29 1346.96 4.41 o 2 -1 0 4490.52 4416.23 15.32 o 3 -1 0 1231.23 1246.69 6.60 o 4 -1 0 743.88 763.72 8.97 o 5 -1 0 255.47 256.16 7.04 o 6 -1 0 13.01 16.22 1.59 o 1 0 0 240.13 258.66 2.50 o 2 0 0 1551.59 1507.24 7.80 o 3 0 0 5.19 6.17 0.40 o 4 0 0 807.01 856.18 14.87 o 5 0 0 409.22 410.69 3.83 o 6 0 0 118.26 119.84 3.73 o 1 1 0 1764.82 1663.92 14.41 o 2 1 0 4435.89 4522.85 10.63 o 3 1 0 1483.93 1459.86 6.45 o 4 1 0 728.79 737.04 5.83 o 5 1 0 228.10 229.58 2.69 o 6 1 0 12.22 14.27 1.31 o 0 2 0 1399.02 1295.53 3.54 o 1 2 0 3290.79 3091.03 44.95 o 2 2 0 259.53 243.12 2.15 o 3 2 0 29.75 35.26 0.91 o 4 2 0 204.16 195.31 2.33 o 5 2 0 415.75 406.41 4.92 o 6 2 0 434.39 469.86 9.27 o 1 3 0 1566.22 1542.44 5.91 o 2 3 0 530.51 477.75 8.14 o 3 3 0 1711.20 1728.14 11.62 o 4 3 0 530.19 513.61 5.38 o 5 3 0 54.94 51.42 2.08 o 6 3 0 0.53 0.53 1.31 o 0 4 0 1280.14 1205.54 14.53 o 1 4 0 3077.18 3056.43 16.75 o 2 4 0 398.11 390.38 3.01 o 3 4 0 50.31 47.74 1.50 o 4 4 0 179.13 178.41 3.07 o 5 4 0 330.40 337.15 25.17 o 6 4 0 238.80 252.62 6.65 o 1 5 0 726.74 739.97 4.01 o 2 5 0 1018.47 1077.89 9.81 o 3 5 0 982.74 995.17 12.12 o 4 5 0 594.90 618.97 6.04 o 5 5 0 85.61 80.75 6.30 o 6 5 0 1.62 1.96 1.43 o 0 6 0 1358.98 1414.14 8.75 o 1 6 0 1043.91 1062.47 9.02 o 2 6 0 283.17 288.11 2.57 o 3 6 0 42.10 45.41 3.29 o 4 6 0 126.14 137.21 2.89 o 5 6 0 177.91 180.06 5.24 o 1 7 0 228.77 222.21 5.52 o 2 7 0 533.95 521.42 7.54 o 3 7 0 552.45 582.71 5.80 o 4 7 0 224.63 238.31 5.60 o 5 7 0 38.04 40.25 2.72 o 0 8 0 600.23 592.19 9.70 o 1 8 0 316.62 299.88 6.35 o 2 8 0 112.34 103.11 2.30 o 3 8 0 0.25 1.23 0.91 o 4 8 0 55.49 64.93 3.12 o 5 8 0 213.15 216.09 5.94 o 1 9 0 63.69 58.05 3.28 o 2 9 0 357.76 347.48 5.78 o 3 9 0 285.25 266.23 5.40 o 4 9 0 124.49 122.60 4.28 o 3 10 0 6.50 7.17 1.35 o -1 -11 1 184.97 184.05 9.87 o 0 -11 1 55.26 54.66 4.41 o 1 -11 1 1.36 1.39 1.72 o -3 -10 1 52.39 58.70 3.97 o -2 -10 1 0.06 -0.10 0.69 o -1 -10 1 58.81 59.34 2.35 o 0 -10 1 84.55 85.72 2.01 o 1 -10 1 373.29 382.48 7.76 o 2 -10 1 132.81 148.63 5.21 o 3 -10 1 48.84 51.72 3.66 o -4 -9 1 7.77 4.98 1.95 o -3 -9 1 310.22 343.02 11.31 o -2 -9 1 201.53 214.25 6.37 o -1 -9 1 548.45 552.06 4.68 o 0 -9 1 99.99 99.77 3.06 o 1 -9 1 3.28 4.39 0.69 o 2 -9 1 50.06 60.38 2.51 o 3 -9 1 339.10 366.56 7.92 o 4 -9 1 212.56 192.09 6.45 o -5 -8 1 158.92 153.40 6.13 o -4 -8 1 288.20 290.56 5.52 o -3 -8 1 58.69 61.86 2.04 o -2 -8 1 34.53 34.75 1.06 o -1 -8 1 388.46 407.64 3.84 o 0 -8 1 571.14 582.54 7.99 o 1 -8 1 858.56 879.29 5.38 o 2 -8 1 427.57 452.34 4.24 o 3 -8 1 63.81 62.68 2.34 o 4 -8 1 45.40 44.33 2.47 o -5 -7 1 15.66 15.81 1.30 o -4 -7 1 114.57 116.82 6.07 o -3 -7 1 517.63 524.03 13.58 o -2 -7 1 1103.09 1182.63 18.12 o -1 -7 1 335.34 326.82 2.51 o 0 -7 1 357.69 347.69 3.91 o 1 -7 1 43.34 43.42 0.93 o 2 -7 1 233.14 234.22 5.73 o 3 -7 1 302.68 319.78 8.68 o 4 -7 1 393.82 368.21 5.40 o 5 -7 1 204.18 187.88 17.22 o -6 -6 1 120.99 98.64 4.46 o -5 -6 1 311.42 309.19 11.64 o -4 -6 1 351.52 335.01 10.42 o -3 -6 1 205.63 212.46 3.89 o -2 -6 1 50.96 51.31 1.28 o -1 -6 1 302.41 309.89 5.35 o 0 -6 1 1020.67 1032.42 4.34 o 1 -6 1 805.46 853.81 7.72 o 2 -6 1 974.47 971.15 19.82 o 3 -6 1 154.96 156.37 2.67 o 4 -6 1 19.97 18.08 1.19 o 5 -6 1 50.76 50.64 1.77 o 6 -6 1 157.05 139.30 6.81 o -6 -5 1 38.08 31.77 2.69 o -5 -5 1 18.63 16.61 1.13 o -4 -5 1 79.23 76.06 2.30 o -3 -5 1 555.95 509.88 10.73 o -2 -5 1 713.41 697.55 5.02 o -1 -5 1 1568.78 1518.90 17.62 o 0 -5 1 632.25 655.91 7.25 o 1 -5 1 41.54 45.79 0.83 o 2 -5 1 438.00 447.40 3.88 o 3 -5 1 582.28 577.11 5.38 o 4 -5 1 817.78 818.68 6.22 o 5 -5 1 160.05 161.68 4.50 o 6 -5 1 29.56 25.11 1.72 o -6 -4 1 170.27 159.72 10.87 o -5 -4 1 551.07 527.52 8.19 o -4 -4 1 297.22 288.00 3.52 o -3 -4 1 409.46 391.21 3.52 o -2 -4 1 288.89 291.68 2.52 o -1 -4 1 486.85 475.19 7.18 o 0 -4 1 1258.28 1196.47 7.33 o 1 -4 1 1334.23 1265.91 22.56 o 2 -4 1 1431.09 1439.15 21.32 o 3 -4 1 183.87 174.08 2.45 o 4 -4 1 3.33 3.18 0.57 o 5 -4 1 187.36 169.68 2.82 o 6 -4 1 175.74 168.80 7.93 o -6 -3 1 50.11 49.74 2.00 o -5 -3 1 10.79 12.18 2.28 o -4 -3 1 321.98 324.71 4.45 o -3 -3 1 1229.76 1206.31 7.73 o -2 -3 1 2518.00 2510.16 45.96 o -1 -3 1 1545.07 1483.87 42.54 o 0 -3 1 1235.85 1217.03 8.26 o 1 -3 1 244.58 261.25 1.85 o 2 -3 1 559.83 575.21 3.08 o 3 -3 1 941.93 957.26 5.16 o 4 -3 1 794.95 808.53 4.43 o 5 -3 1 438.56 411.16 12.29 o 6 -3 1 65.03 59.29 2.14 o -6 -2 1 148.24 151.25 4.58 o -5 -2 1 476.05 466.69 28.02 o -4 -2 1 1033.73 1056.85 13.00 o -3 -2 1 430.73 409.42 5.37 o -2 -2 1 3.56 3.95 0.21 o -1 -2 1 1991.85 1984.25 74.87 o 0 -2 1 5625.10 5974.83 30.20 o 1 -2 1 5136.24 5159.24 20.47 o 2 -2 1 1950.23 1893.85 6.73 o 3 -2 1 278.74 271.07 3.45 o 4 -2 1 5.82 6.43 0.48 o 5 -2 1 144.05 144.52 4.49 o 6 -2 1 172.97 161.22 4.32 o -6 -1 1 151.53 151.64 4.55 o -5 -1 1 1.07 1.43 0.51 o -4 -1 1 217.40 217.39 3.15 o -3 -1 1 971.36 941.05 3.90 o -2 -1 1 2761.93 2657.20 6.28 o -1 -1 1 5196.91 5127.60 42.33 o 0 -1 1 379.77 367.56 1.93 o 1 -1 1 399.93 369.17 4.16 o 2 -1 1 1062.22 1027.76 4.14 o 3 -1 1 1728.11 1660.50 5.62 o 4 -1 1 757.42 762.43 5.21 o 5 -1 1 433.04 462.48 4.55 o 6 -1 1 75.46 78.62 2.82 o -6 0 1 379.73 369.18 6.83 o -5 0 1 387.14 397.54 4.88 o -4 0 1 809.33 763.71 5.81 o -3 0 1 296.82 308.35 2.62 o -2 0 1 18.96 25.13 0.50 o -1 0 1 13.29 9.59 0.35 o 2 0 1 344.83 322.55 1.78 o 3 0 1 1042.79 1109.10 4.05 o 4 0 1 1.48 2.84 0.34 o 5 0 1 224.72 233.57 9.20 o 6 0 1 331.88 338.58 4.70 o -6 1 1 138.40 135.46 4.23 o -5 1 1 1.45 1.30 0.45 o -4 1 1 234.30 220.58 3.12 o -3 1 1 850.45 854.79 5.29 o -2 1 1 2656.31 2519.97 8.03 o -1 1 1 4670.14 5202.08 34.02 o 0 1 1 555.62 525.83 4.46 o 1 1 1 400.15 355.41 1.82 o 2 1 1 916.83 881.94 5.72 o 3 1 1 1667.01 1629.57 8.02 o 4 1 1 753.12 765.89 4.85 o 5 1 1 469.19 471.71 5.17 o 6 1 1 58.07 56.27 3.41 o -6 2 1 142.85 150.17 10.03 o -5 2 1 485.52 482.20 5.30 o -4 2 1 987.58 1020.85 6.85 o -3 2 1 476.81 447.20 3.28 o -2 2 1 4.05 5.68 0.49 o -1 2 1 1815.80 1788.81 17.69 o 0 2 1 5633.95 6233.90 11.01 o 1 2 1 4919.09 5008.98 8.15 o 2 2 1 2056.01 2152.31 7.82 o 3 2 1 254.94 235.57 3.31 o 4 2 1 6.31 5.47 0.59 o 5 2 1 159.25 158.40 5.23 o 6 2 1 161.51 175.54 5.78 o -6 3 1 42.91 46.09 3.08 o -5 3 1 12.79 11.84 0.75 o -4 3 1 336.37 341.65 2.95 o -3 3 1 1260.33 1266.43 7.09 o -2 3 1 2555.72 2573.45 10.80 o -1 3 1 1882.61 1776.38 15.87 o 0 3 1 1140.51 1078.69 49.23 o 1 3 1 244.36 257.22 1.56 o 2 3 1 664.33 685.24 4.76 o 3 3 1 950.27 952.31 4.85 o 4 3 1 806.34 886.82 17.41 o 5 3 1 430.86 422.37 4.04 o 6 3 1 67.82 62.64 3.54 o -6 4 1 194.62 193.26 5.80 o -5 4 1 547.50 561.01 29.63 o -4 4 1 296.24 301.54 9.20 o -3 4 1 430.94 425.06 4.83 o -2 4 1 284.20 290.11 2.68 o -1 4 1 501.24 497.30 3.77 o 0 4 1 1415.57 1340.12 5.54 o 1 4 1 1368.81 1309.59 24.78 o 2 4 1 1350.10 1347.79 5.91 o 3 4 1 223.42 218.89 3.99 o 4 4 1 2.00 2.41 0.77 o 5 4 1 167.69 161.27 8.21 o 6 4 1 156.75 157.94 5.50 o -6 5 1 41.79 45.62 3.12 o -5 5 1 21.00 20.09 2.13 o -4 5 1 95.98 95.79 2.34 o -3 5 1 513.76 528.91 4.31 o -2 5 1 740.48 737.76 6.84 o -1 5 1 1535.19 1618.68 8.69 o 0 5 1 589.71 616.47 6.28 o 1 5 1 39.39 41.76 0.92 o 2 5 1 454.76 453.61 3.69 o 3 5 1 561.71 558.87 5.64 o 4 5 1 793.55 846.25 6.91 o 5 5 1 186.00 207.30 5.57 o -5 6 1 273.44 279.31 6.37 o -4 6 1 391.68 408.35 7.07 o -3 6 1 184.05 196.95 3.20 o -2 6 1 53.85 57.81 1.43 o -1 6 1 261.72 267.81 2.40 o 0 6 1 993.89 1045.55 14.27 o 1 6 1 828.76 867.19 8.72 o 2 6 1 954.67 928.29 6.62 o 3 6 1 168.38 180.65 5.24 o 4 6 1 24.63 25.75 1.42 o 5 6 1 55.50 59.94 3.24 o -5 7 1 12.72 15.72 1.90 o -4 7 1 102.51 108.08 3.69 o -3 7 1 512.57 499.76 10.73 o -2 7 1 1065.53 1133.82 9.83 o -1 7 1 319.88 304.99 3.05 o 0 7 1 359.69 370.32 11.16 o 1 7 1 44.67 44.37 1.16 o 2 7 1 196.12 204.00 2.60 o 3 7 1 336.40 359.02 13.01 o 4 7 1 380.37 382.12 14.14 o 5 7 1 198.79 206.71 5.91 o -5 8 1 179.16 191.71 5.59 o -4 8 1 275.71 297.83 6.18 o -3 8 1 58.68 59.63 2.51 o -2 8 1 37.11 34.88 1.37 o -1 8 1 414.12 395.17 7.33 o 0 8 1 528.05 509.11 6.28 o 1 8 1 915.91 895.73 11.04 o 2 8 1 389.78 375.95 4.45 o 3 8 1 60.84 54.55 2.57 o 4 8 1 42.72 43.50 2.69 o 5 8 1 29.58 30.90 2.63 o -4 9 1 8.93 8.03 1.41 o -3 9 1 336.81 318.94 5.63 o -2 9 1 214.76 225.50 4.41 o -1 9 1 594.59 501.19 8.90 o 1 9 1 3.85 4.01 1.37 o 2 9 1 59.89 59.40 2.54 o 3 9 1 354.34 348.83 6.41 o 4 9 1 212.03 204.84 5.49 o -3 10 1 52.26 52.77 2.52 o 3 10 1 42.80 37.99 2.42 o -1 -11 2 249.63 228.55 6.38 o 0 -11 2 149.46 138.80 5.31 o 1 -11 2 39.71 39.21 3.31 o 2 -11 2 11.16 14.39 2.46 o -3 -10 2 118.27 139.50 5.99 o -2 -10 2 91.40 92.53 2.42 o -1 -10 2 35.20 33.77 1.37 o 0 -10 2 68.32 69.38 2.13 o 1 -10 2 341.64 349.25 5.95 o 2 -10 2 308.62 320.74 10.66 o 3 -10 2 98.82 91.12 4.64 o -4 -9 2 7.28 7.20 2.13 o -3 -9 2 93.67 86.17 5.07 o -2 -9 2 365.93 365.33 5.21 o -1 -9 2 383.37 398.84 7.15 o 0 -9 2 316.75 323.86 4.07 o 1 -9 2 48.87 52.92 1.80 o 2 -9 2 11.57 13.20 1.15 o 3 -9 2 78.17 78.29 2.44 o -5 -8 2 93.87 86.00 4.91 o -4 -8 2 256.19 261.94 5.37 o -3 -8 2 388.17 431.60 6.44 o -2 -8 2 74.80 75.77 1.53 o -1 -8 2 82.86 87.13 2.17 o 0 -8 2 299.25 293.98 2.68 o 1 -8 2 305.89 308.65 3.87 o 2 -8 2 542.93 588.07 5.91 o 3 -8 2 233.49 243.34 4.42 o 4 -8 2 77.67 71.07 2.64 o 5 -8 2 13.82 12.24 2.19 o -5 -7 2 89.59 85.63 3.05 o -4 -7 2 40.99 43.10 2.21 o -3 -7 2 1.47 2.03 0.55 o -2 -7 2 633.08 654.45 9.75 o -1 -7 2 801.85 828.95 11.29 o 0 -7 2 691.41 675.10 9.63 o 1 -7 2 526.44 549.71 13.48 o 2 -7 2 39.27 39.87 1.53 o 3 -7 2 184.74 179.08 3.72 o 4 -7 2 287.61 271.47 4.56 o 5 -7 2 260.88 259.14 11.81 o -6 -6 2 49.81 37.03 3.00 o -5 -6 2 181.53 173.70 9.36 o -4 -6 2 538.00 538.41 6.79 o -3 -6 2 386.08 404.04 9.37 o -2 -6 2 743.58 752.16 16.23 o -1 -6 2 28.85 31.40 0.70 o 0 -6 2 687.13 690.70 6.90 o 1 -6 2 611.89 638.59 5.18 o 2 -6 2 1030.35 1057.96 15.09 o 3 -6 2 621.91 600.16 5.04 o 4 -6 2 106.37 100.44 3.89 o 5 -6 2 6.19 7.07 1.24 o 6 -6 2 108.19 103.15 6.08 o -6 -5 2 170.54 157.13 3.94 o -5 -5 2 18.59 16.98 1.40 o -4 -5 2 63.72 57.92 2.69 o -3 -5 2 845.49 853.77 6.45 o -2 -5 2 1272.77 1347.68 7.54 o -1 -5 2 802.60 791.09 3.68 o 0 -5 2 1624.48 1565.56 11.33 o 1 -5 2 132.84 117.62 1.66 o 2 -5 2 28.93 29.41 0.91 o 3 -5 2 45.46 50.04 1.25 o 4 -5 2 530.75 510.50 4.34 o 5 -5 2 419.12 380.91 8.89 o 6 -5 2 140.69 122.97 8.87 o -6 -4 2 19.93 20.80 1.61 o -5 -4 2 437.03 405.71 7.86 o -4 -4 2 715.33 696.58 7.15 o -3 -4 2 471.99 474.53 2.78 o -2 -4 2 1500.41 1529.13 6.59 o -1 -4 2 459.41 514.03 3.48 o 0 -4 2 430.97 453.94 5.82 o 1 -4 2 1626.90 1680.21 7.60 o 2 -4 2 1886.20 1909.68 42.08 o 3 -4 2 881.31 881.77 15.85 o 4 -4 2 122.68 121.70 2.40 o 5 -4 2 13.16 11.59 0.73 o 6 -4 2 125.76 114.76 9.67 o -7 -3 2 133.72 112.23 4.64 o -6 -3 2 138.03 135.49 4.82 o -5 -3 2 164.24 159.89 4.91 o -4 -3 2 92.89 88.79 2.46 o -3 -3 2 356.34 366.10 3.15 o -2 -3 2 657.94 657.30 5.35 o -1 -3 2 3230.22 3134.18 96.25 o 0 -3 2 3284.45 3100.28 8.10 o 1 -3 2 572.00 606.05 4.54 o 2 -3 2 24.09 28.70 0.76 o 3 -3 2 572.69 596.37 4.93 o 4 -3 2 766.57 746.81 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