data_2020131 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3337 _cell_length_b 8.6333 _cell_length_c 24.7075 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file fn32052sup3.hkl _cod_data_source_block 2 _shelx_title ' HMK67_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.47 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 44.00 79.97 4.48 o 4 0 0 69.01 52.92 17.59 o 6 0 0 90.30 82.91 14.42 o 8 0 0 2034.20 2338.09 105.11 o 1 1 0 480.42 408.42 7.30 o 2 1 0 2551.84 2337.70 29.88 o 3 1 0 475.67 472.42 11.64 o 4 1 0 441.59 515.05 15.85 o 5 1 0 52.89 63.37 8.61 o 6 1 0 1.14 0.57 10.61 o 7 1 0 39.42 50.23 13.32 o 8 1 0 440.95 404.48 31.71 o 9 1 0 301.34 311.52 26.97 o 0 2 0 6667.28 7104.83 169.75 o 1 2 0 15100.79 14304.08 188.84 o 2 2 0 39789.79 40016.72 633.98 o 3 2 0 5741.27 5907.54 119.80 o 4 2 0 164.35 182.82 11.88 o 5 2 0 395.50 380.27 22.38 o 6 2 0 2.33 -6.45 10.45 o 7 2 0 8.14 13.09 13.47 o 8 2 0 887.85 892.00 35.26 o 9 2 0 447.76 453.16 77.31 o 1 3 0 1466.87 1424.64 31.77 o 2 3 0 0.17 1.76 4.83 o 3 3 0 348.07 352.03 11.64 o 4 3 0 24.69 14.99 8.32 o 5 3 0 228.19 219.88 22.69 o 6 3 0 359.07 353.17 19.75 o 7 3 0 262.60 234.77 20.43 o 8 3 0 219.03 214.34 18.57 o 9 3 0 8.55 5.98 23.46 o 0 4 0 1603.46 1858.78 94.06 o 1 4 0 244.52 266.77 18.92 o 2 4 0 971.55 989.72 25.66 o 3 4 0 4111.93 4171.09 78.45 o 4 4 0 1892.82 1915.39 46.45 o 5 4 0 573.14 511.57 42.11 o 6 4 0 510.18 469.84 24.31 o 7 4 0 470.79 507.27 26.15 o 8 4 0 12.32 8.76 19.30 o 9 4 0 4.78 -26.58 55.62 o 1 5 0 1.37 -0.26 10.81 o 2 5 0 1562.55 1664.72 39.98 o 3 5 0 293.59 316.12 23.43 o 4 5 0 5.53 5.19 12.54 o 5 5 0 167.64 167.65 15.18 o 6 5 0 811.81 817.31 32.47 o 7 5 0 178.01 155.82 17.97 o 8 5 0 154.36 182.01 21.42 o 1 6 0 35.06 43.46 11.41 o 2 6 0 309.24 296.46 23.26 o 3 6 0 2.32 42.03 10.97 o 4 6 0 543.62 547.13 35.54 o 5 6 0 4149.69 4252.14 101.14 o 6 6 0 514.12 544.63 29.18 o 7 6 0 256.54 229.81 26.69 o 8 6 0 23.45 16.36 70.34 o 1 7 0 151.62 139.96 64.00 o 2 7 0 53.58 27.88 18.18 o 3 7 0 370.09 394.10 31.46 o 4 7 0 3.09 28.86 13.55 o 5 7 0 80.59 64.87 20.50 o 6 7 0 34.88 21.93 21.76 o 7 7 0 220.39 256.50 25.82 o 0 8 0 41.27 24.21 19.34 o 1 8 0 107.12 108.87 18.19 o 2 8 0 1346.37 1347.43 52.36 o 3 8 0 1297.67 1295.64 39.76 o 4 8 0 225.62 235.66 20.64 o 5 8 0 190.73 159.16 24.79 o 6 8 0 107.82 92.82 42.31 o 1 9 0 47.28 36.06 18.90 o 2 9 0 0.27 36.09 22.67 o 3 9 0 15.03 -7.45 27.63 o 4 9 0 4.04 26.41 35.13 o 0 10 0 1207.99 1502.88 99.50 o 1 10 0 271.84 303.92 23.56 o 2 10 0 340.36 382.48 26.45 o 1 0 1 10511.40 10417.73 195.47 o 2 0 1 6114.84 5983.58 68.36 o 3 0 1 882.09 849.94 16.55 o 4 0 1 134.20 141.42 8.63 o 5 0 1 2127.73 2067.06 46.98 o 6 0 1 34.14 23.60 13.52 o 7 0 1 85.27 91.39 17.02 o 8 0 1 30.75 19.06 19.37 o 9 0 1 1556.64 1697.51 63.18 o -9 1 1 69.86 102.72 22.38 o -8 1 1 4.93 -17.36 17.36 o -7 1 1 359.56 333.34 19.63 o -6 1 1 381.14 325.99 17.68 o -5 1 1 922.70 923.57 25.11 o -4 1 1 261.22 238.61 10.60 o -3 1 1 1447.82 1452.68 31.16 o -2 1 1 4916.99 4664.02 61.57 o -1 1 1 5685.85 5337.91 63.02 o 0 1 1 923.95 811.50 23.13 o 1 1 1 5684.01 5342.31 63.30 o 2 1 1 4912.92 4728.38 70.49 o 3 1 1 1449.21 1526.45 31.16 o 4 1 1 261.91 251.85 11.11 o 5 1 1 923.49 969.79 29.90 o 6 1 1 381.72 321.29 22.50 o 7 1 1 360.46 368.70 21.88 o 8 1 1 4.91 12.91 17.19 o 9 1 1 69.77 65.95 25.15 o -9 2 1 13.82 12.95 22.88 o -8 2 1 347.25 349.60 43.17 o -7 2 1 1810.57 1808.90 50.13 o -6 2 1 438.64 388.40 18.76 o -5 2 1 103.86 89.92 11.26 o -4 2 1 621.29 641.87 19.50 o -3 2 1 4803.40 5122.51 90.00 o -2 2 1 2717.81 2642.62 43.59 o -1 2 1 8310.11 7865.69 94.35 o 0 2 1 4670.05 4513.35 80.03 o 1 2 1 8311.33 7960.34 130.98 o 2 2 1 2717.80 2681.02 48.88 o 3 2 1 4804.64 5082.89 88.76 o 4 2 1 622.12 637.70 17.05 o 5 2 1 103.44 96.13 10.22 o 6 2 1 438.94 396.92 17.65 o 7 2 1 1810.72 1794.89 50.22 o 8 2 1 346.56 295.30 29.31 o 9 2 1 13.85 -21.02 22.45 o -9 3 1 58.24 73.32 33.86 o -8 3 1 122.35 123.66 17.83 o -7 3 1 92.56 102.21 14.74 o -6 3 1 400.71 389.24 20.74 o -5 3 1 414.06 379.64 18.63 o -4 3 1 1933.57 1948.14 41.57 o -3 3 1 20.25 15.47 4.56 o -2 3 1 136.33 120.18 7.90 o -1 3 1 2630.58 2478.06 43.79 o 0 3 1 169.85 183.94 15.01 o 1 3 1 2630.69 2487.41 67.61 o 2 3 1 136.08 137.07 8.85 o 3 3 1 20.24 11.79 7.04 o 4 3 1 1933.42 1945.28 40.76 o 5 3 1 412.81 392.66 18.02 o 6 3 1 400.27 390.58 20.54 o 7 3 1 92.35 106.08 17.70 o 8 3 1 122.36 111.08 18.47 o 9 3 1 58.14 40.10 25.07 o -9 4 1 2.64 -16.77 55.21 o -8 4 1 153.56 108.70 19.56 o -7 4 1 29.61 12.53 15.75 o -6 4 1 837.36 770.99 29.52 o -5 4 1 2324.06 2375.85 61.06 o -4 4 1 576.40 553.69 60.53 o -3 4 1 4916.61 5037.79 93.12 o -2 4 1 3178.03 3233.38 63.70 o -1 4 1 586.06 614.17 19.59 o 0 4 1 3511.31 3307.95 101.34 o 1 4 1 585.98 604.93 22.21 o 2 4 1 3179.20 3188.49 62.36 o 3 4 1 4917.66 5036.03 91.70 o 4 4 1 576.35 560.68 28.99 o 5 4 1 2322.99 2322.38 59.27 o 6 4 1 836.89 781.30 28.91 o 7 4 1 29.40 14.60 15.47 o 8 4 1 153.55 173.39 23.42 o 9 4 1 2.65 2.04 55.21 o -8 5 1 34.37 10.99 21.20 o -7 5 1 324.08 308.36 25.56 o -6 5 1 78.26 50.63 15.30 o -5 5 1 438.17 416.87 23.59 o -4 5 1 1247.57 1264.55 52.83 o -3 5 1 14.71 16.08 9.84 o -2 5 1 83.42 77.38 9.46 o -1 5 1 473.54 482.68 19.50 o 0 5 1 259.08 320.26 49.08 o 1 5 1 474.08 454.26 22.82 o 2 5 1 83.30 77.37 8.97 o 3 5 1 14.78 10.93 9.71 o 4 5 1 1248.17 1241.50 30.15 o 5 5 1 438.66 439.42 26.66 o 6 5 1 78.22 65.87 36.54 o 7 5 1 324.38 259.43 18.68 o 8 5 1 34.37 34.27 21.79 o -8 6 1 34.62 51.53 71.98 o -7 6 1 114.78 121.01 39.90 o -6 6 1 26.85 30.01 18.14 o -5 6 1 1677.49 1688.21 60.62 o -4 6 1 3175.37 3178.74 74.83 o -3 6 1 207.66 213.34 23.36 o -2 6 1 1247.96 1168.91 35.00 o -1 6 1 126.03 159.63 19.34 o 0 6 1 170.72 215.89 32.09 o 1 6 1 125.75 143.43 15.26 o 2 6 1 1247.50 1212.65 33.39 o 3 6 1 207.04 194.97 15.94 o 4 6 1 3174.47 3269.31 72.02 o 5 6 1 1678.49 1684.41 50.14 o 6 6 1 26.85 20.96 17.84 o 7 6 1 114.91 127.05 20.88 o 8 6 1 34.72 60.94 70.75 o -7 7 1 24.87 50.01 25.09 o -6 7 1 55.21 32.42 22.01 o -5 7 1 283.67 324.16 18.99 o -4 7 1 369.68 377.68 23.08 o -3 7 1 88.07 118.26 14.29 o -2 7 1 449.77 426.23 23.46 o -1 7 1 103.21 102.81 15.41 o 0 7 1 28.92 35.86 15.32 o 1 7 1 102.95 135.42 18.63 o 2 7 1 449.84 475.08 30.16 o 3 7 1 87.82 126.94 23.48 o 4 7 1 369.87 429.61 23.56 o 5 7 1 283.67 306.96 28.18 o 6 7 1 55.10 59.24 21.40 o 7 7 1 24.97 19.48 25.99 o -6 8 1 653.05 673.29 49.04 o -5 8 1 93.88 102.26 59.48 o -4 8 1 68.37 109.50 17.27 o -3 8 1 379.02 377.25 22.09 o -2 8 1 286.10 248.85 18.84 o -1 8 1 66.86 99.70 23.49 o 0 8 1 436.20 422.28 22.41 o 1 8 1 66.89 69.35 21.89 o 2 8 1 286.20 302.34 21.55 o 3 8 1 378.97 357.95 40.99 o 4 8 1 68.10 75.21 19.41 o 5 8 1 93.96 84.23 24.43 o 6 8 1 653.32 626.37 55.10 o -4 9 1 84.86 91.25 30.08 o -3 9 1 79.74 69.39 22.35 o -2 9 1 182.25 157.27 23.20 o -1 9 1 375.42 389.94 27.46 o 0 9 1 112.98 127.03 18.58 o 1 9 1 375.42 377.56 31.34 o 2 9 1 182.20 198.80 23.81 o 3 9 1 79.92 36.38 21.93 o 4 9 1 84.90 185.77 38.97 o -2 10 1 134.62 154.78 23.27 o -1 10 1 295.04 331.76 23.62 o 0 10 1 2.52 7.52 22.97 o 1 10 1 295.21 331.02 28.27 o 2 10 1 134.66 120.48 26.29 o 1 0 2 2169.46 2098.84 26.60 o 2 0 2 128.04 127.88 3.97 o 3 0 2 1859.48 1708.24 29.79 o 4 0 2 889.05 899.22 20.60 o 5 0 2 512.12 493.45 18.95 o 6 0 2 0.00 -1.75 11.33 o 7 0 2 331.18 295.15 19.88 o 8 0 2 5.64 28.07 28.63 o 9 0 2 281.06 365.85 37.27 o -9 1 2 506.23 585.97 37.33 o -8 1 2 33.64 36.13 17.16 o -7 1 2 255.39 253.00 20.76 o -6 1 2 616.83 628.69 20.63 o -5 1 2 224.03 237.95 12.39 o -4 1 2 230.05 258.68 11.16 o -3 1 2 74.04 79.36 6.64 o -2 1 2 3.05 4.98 2.39 o -1 1 2 538.80 468.16 7.43 o 0 1 2 866.51 797.50 14.93 o 1 1 2 538.60 463.71 8.83 o 2 1 2 3.08 3.50 2.41 o 3 1 2 74.32 73.03 5.24 o 4 1 2 229.87 259.39 11.15 o 5 1 2 223.97 256.82 15.13 o 6 1 2 615.92 573.06 23.25 o 7 1 2 254.83 264.51 23.75 o 8 1 2 33.66 53.49 18.26 o 9 1 2 507.21 547.80 41.35 o -9 2 2 21.76 36.15 22.49 o -8 2 2 12.59 16.75 17.78 o -7 2 2 428.97 461.49 23.50 o -6 2 2 187.92 178.00 11.89 o -5 2 2 14.81 23.19 22.08 o -4 2 2 24.08 24.47 6.70 o -3 2 2 394.66 416.28 13.39 o -2 2 2 9004.99 9335.54 138.37 o -1 2 2 14722.93 14060.07 173.02 o 0 2 2 3251.21 2984.52 48.96 o 1 2 2 14725.90 14059.16 230.34 o 2 2 2 9000.27 9385.87 154.44 o 3 2 2 394.96 436.07 12.69 o 4 2 2 24.12 26.29 5.15 o 5 2 2 14.61 30.66 7.69 o 6 2 2 187.60 167.77 15.34 o 7 2 2 428.20 423.54 22.96 o 8 2 2 12.63 42.54 21.49 o 9 2 2 21.80 21.14 24.90 o -9 3 2 28.18 7.52 23.53 o -8 3 2 135.65 125.75 40.69 o -7 3 2 569.12 558.86 36.87 o -6 3 2 66.79 71.10 11.85 o -5 3 2 169.08 166.60 15.00 o -4 3 2 552.24 565.82 18.13 o -3 3 2 460.12 523.42 15.91 o -2 3 2 109.56 100.66 6.48 o -1 3 2 632.87 614.51 15.95 o 0 3 2 1376.06 1311.14 36.17 o 1 3 2 633.03 668.45 24.04 o 2 3 2 109.72 102.46 7.07 o 3 3 2 459.23 538.33 16.21 o 4 3 2 552.43 563.10 17.66 o 5 3 2 168.66 178.94 13.64 o 6 3 2 67.06 78.38 11.53 o 7 3 2 569.18 564.52 35.89 o 8 3 2 135.51 109.75 27.12 o 9 3 2 28.36 34.57 33.40 o -9 4 2 53.02 35.58 56.85 o -8 4 2 13.81 -6.90 21.29 o -7 4 2 149.58 141.61 16.06 o -6 4 2 505.85 504.60 25.46 o -5 4 2 1141.73 1116.96 33.20 o -4 4 2 1177.12 1201.55 37.89 o -3 4 2 3468.78 3494.81 69.10 o -2 4 2 82.72 80.43 8.26 o -1 4 2 109.76 108.02 8.75 o 0 4 2 194.59 185.52 17.39 o 1 4 2 109.97 108.84 12.63 o 2 4 2 82.77 77.35 8.67 o 3 4 2 3465.06 3527.27 66.83 o 4 4 2 1178.60 1230.13 44.30 o 5 4 2 1140.32 1173.45 35.40 o 6 4 2 506.04 515.13 24.25 o 7 4 2 149.82 158.91 15.91 o 8 4 2 13.66 0.92 19.74 o 9 4 2 53.04 -4.91 54.39 o -8 5 2 27.79 56.83 37.89 o -7 5 2 8.35 -8.96 22.16 o -6 5 2 133.55 124.72 15.62 o -5 5 2 83.84 96.24 13.73 o -4 5 2 120.19 118.86 9.53 o -3 5 2 363.86 370.04 26.33 o -2 5 2 205.96 232.46 14.98 o -1 5 2 62.26 48.78 9.42 o 0 5 2 50.75 49.03 10.86 o 1 5 2 62.24 84.75 26.79 o 2 5 2 206.12 188.90 13.86 o 3 5 2 364.48 394.50 16.89 o 4 5 2 120.31 111.96 9.66 o 5 5 2 83.85 86.75 13.11 o 6 5 2 133.87 100.63 15.91 o 7 5 2 8.36 5.14 17.70 o 8 5 2 27.86 16.06 22.01 o -8 6 2 82.99 177.90 72.39 o -7 6 2 154.79 126.03 20.91 o -6 6 2 142.77 115.33 18.54 o -5 6 2 102.87 120.71 18.91 o -4 6 2 629.40 654.53 32.93 o -3 6 2 911.69 924.19 27.96 o -2 6 2 62.32 59.58 50.51 o -1 6 2 45.27 40.65 11.68 o 0 6 2 152.66 166.16 13.01 o 1 6 2 45.55 70.63 38.03 o 2 6 2 62.41 73.51 12.95 o 3 6 2 913.23 879.88 42.97 o 4 6 2 629.45 660.23 40.79 o 5 6 2 103.12 97.64 16.19 o 6 6 2 142.71 122.41 23.94 o 7 6 2 154.70 158.68 20.86 o 8 6 2 82.87 70.51 32.37 o -7 7 2 52.54 62.30 55.49 o -6 7 2 12.73 18.79 36.15 o -5 7 2 23.00 35.30 13.61 o -4 7 2 1.26 25.83 13.38 o -3 7 2 28.78 36.98 14.02 o -2 7 2 125.54 133.55 17.34 o -1 7 2 152.03 122.66 15.60 o 0 7 2 50.54 68.34 14.64 o 1 7 2 152.03 199.07 24.26 o 2 7 2 125.39 135.15 14.64 o 3 7 2 28.81 28.72 13.82 o 4 7 2 1.24 -10.52 14.23 o 5 7 2 22.84 17.40 19.23 o 6 7 2 12.70 18.51 21.40 o 7 7 2 52.60 45.92 23.91 o -6 8 2 33.09 60.97 49.17 o -5 8 2 81.35 79.07 38.81 o -4 8 2 52.90 42.70 24.51 o -3 8 2 494.68 498.50 45.28 o -2 8 2 249.07 227.31 21.32 o -1 8 2 56.33 48.28 14.77 o 0 8 2 0.24 -3.33 20.27 o 1 8 2 56.46 47.52 23.54 o 2 8 2 248.86 263.32 26.98 o 3 8 2 495.41 472.83 27.89 o 4 8 2 52.97 53.34 21.90 o 5 8 2 81.46 83.39 37.39 o 6 8 2 33.17 -4.66 27.14 o -4 9 2 5.32 -8.05 21.34 o -3 9 2 95.37 112.66 22.32 o -2 9 2 8.48 -24.67 24.67 o -1 9 2 201.54 220.76 21.49 o 0 9 2 11.25 -18.25 18.25 o 1 9 2 201.78 246.79 26.84 o 2 9 2 8.58 -4.08 20.97 o 3 9 2 95.09 80.40 23.29 o 4 9 2 5.31 -7.09 29.93 o -2 10 2 184.60 168.36 24.05 o -1 10 2 195.54 212.09 25.00 o 0 10 2 400.07 483.56 25.64 o 1 10 2 195.29 212.21 22.19 o 2 10 2 185.07 179.97 35.48 o 1 0 3 730.19 661.58 8.90 o 2 0 3 5.51 8.14 2.40 o 3 0 3 5.52 42.76 5.25 o 4 0 3 20.68 28.50 6.44 o 5 0 3 1.30 -0.08 7.43 o 6 0 3 100.32 99.43 18.71 o 7 0 3 2.84 5.81 13.88 o 8 0 3 477.73 474.99 29.44 o 9 0 3 13.06 -21.29 25.15 o -9 1 3 15.21 29.18 22.49 o -8 1 3 367.32 351.00 30.44 o -7 1 3 811.47 851.91 40.59 o -6 1 3 32.39 25.58 9.28 o -5 1 3 48.60 46.48 7.91 o -4 1 3 13.23 8.38 6.13 o -3 1 3 343.25 332.44 12.09 o -2 1 3 975.98 938.67 16.77 o -1 1 3 3190.44 2817.34 32.21 o 0 1 3 519.26 461.30 8.89 o 1 1 3 3190.21 2918.09 39.51 o 2 1 3 975.97 950.98 18.31 o 3 1 3 343.28 327.53 9.57 o 4 1 3 13.16 9.49 6.05 o 5 1 3 48.53 60.99 9.06 o 6 1 3 32.45 37.13 11.06 o 7 1 3 810.18 818.89 67.89 o 8 1 3 367.40 355.40 25.93 o 9 1 3 15.33 102.14 25.27 o -9 2 3 3.28 19.72 22.74 o -8 2 3 66.13 55.43 17.51 o -7 2 3 380.13 371.08 21.83 o -6 2 3 294.74 313.79 17.12 o -5 2 3 478.35 448.09 29.81 o -4 2 3 13.38 8.78 6.75 o -3 2 3 722.25 752.44 19.37 o -2 2 3 1461.01 1492.49 27.17 o -1 2 3 2417.07 2226.39 40.15 o 0 2 3 394.34 358.50 9.45 o 1 2 3 2418.87 2206.52 33.51 o 2 2 3 1459.82 1503.24 29.48 o 3 2 3 723.43 708.06 17.61 o 4 2 3 13.28 16.68 6.51 o 5 2 3 478.80 507.13 34.35 o 6 2 3 294.62 280.02 21.47 o 7 2 3 380.76 336.29 38.53 o 8 2 3 65.86 87.41 17.77 o 9 2 3 3.33 2.57 25.67 o -9 3 3 102.62 117.50 32.80 o -8 3 3 40.89 30.24 18.23 o -7 3 3 348.22 319.63 27.75 o -6 3 3 225.09 241.73 16.40 o -5 3 3 394.01 363.66 17.06 o -4 3 3 370.22 377.97 14.71 o -3 3 3 1656.30 1736.30 37.94 o -2 3 3 824.19 848.98 17.73 o -1 3 3 661.56 621.41 15.13 o 0 3 3 6.16 14.24 4.28 o 1 3 3 660.70 636.58 20.13 o 2 3 3 823.55 814.89 24.43 o 3 3 3 1658.28 1717.36 42.52 o 4 3 3 370.42 344.40 16.90 o 5 3 3 393.41 365.40 18.46 o 6 3 3 225.19 214.71 28.22 o 7 3 3 348.83 332.39 22.73 o 8 3 3 40.93 68.50 21.54 o 9 3 3 102.56 142.63 24.60 o -9 4 3 9.02 -1.23 57.26 o -8 4 3 26.37 20.54 19.19 o -7 4 3 39.06 34.35 16.01 o -6 4 3 115.24 121.08 13.52 o -5 4 3 98.06 118.31 14.63 o -4 4 3 668.83 706.88 23.61 o -3 4 3 1218.55 1258.63 31.14 o -2 4 3 303.37 287.32 21.01 o -1 4 3 440.15 437.60 19.76 o 0 4 3 2.39 8.19 6.13 o 1 4 3 440.42 498.41 22.99 o 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