data_2019580 _cell_angle_alpha 90.000 _cell_angle_beta 99.929 _cell_angle_gamma 90.000 _cell_length_a 10.5588 _cell_length_b 11.7643 _cell_length_c 17.2263 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7645 _[local]_cod_data_source_file sf32301sup2.hkl _[local]_cod_data_source_block 1 _shelx_title ' char365 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.13 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 -22 647.38 761.05 158.87 o 4 0 -22 527.55 809.74 169.98 o 1 1 -22 35.29 65.36 53.59 o 3 1 -22 243.03 213.56 68.12 o 2 2 -22 257.19 187.91 88.83 o 4 2 -22 232.38 275.89 111.89 o -1 1 -21 158.41 136.65 59.59 o 1 1 -21 107.75 74.54 47.41 o 3 1 -21 242.08 257.12 66.84 o 5 1 -21 254.49 210.82 83.71 o -2 2 -21 287.37 380.10 117.02 o 0 2 -21 175.36 160.74 61.03 o 2 2 -21 409.75 465.90 87.27 o 4 2 -21 589.08 557.28 98.96 o 6 2 -21 374.71 340.87 80.50 o -1 3 -21 350.45 569.72 131.54 o 1 3 -21 533.21 678.28 104.15 o 3 3 -21 712.67 705.26 192.61 o 5 3 -21 342.53 515.60 94.80 o 0 4 -21 351.38 431.35 114.46 o 2 4 -21 362.75 409.20 102.07 o 4 4 -21 514.49 365.91 81.80 o 1 5 -21 411.44 590.22 129.83 o -2 0 -20 223.31 277.60 103.35 o 0 0 -20 136.49 157.16 79.44 o 2 0 -20 160.63 248.56 93.10 o 4 0 -20 543.32 683.32 142.64 o 6 0 -20 501.71 572.28 136.66 o 8 0 -20 664.66 793.51 175.10 o -3 1 -20 372.85 387.24 227.63 o -1 1 -20 395.24 340.55 153.75 o 1 1 -20 763.97 663.41 95.45 o 3 1 -20 1063.24 1284.20 181.51 o 5 1 -20 463.47 359.60 82.75 o 7 1 -20 345.18 495.16 111.89 o -2 2 -20 278.47 352.53 76.39 o 0 2 -20 150.40 90.34 52.38 o 2 2 -20 97.39 111.04 57.14 o 4 2 -20 210.48 270.65 70.47 o 6 2 -20 237.72 258.68 82.85 o -3 3 -20 26.45 -32.46 53.81 o -1 3 -20 131.89 133.79 66.20 o 1 3 -20 417.64 455.51 123.85 o 3 3 -20 130.54 67.43 48.91 o 5 3 -20 114.08 162.76 60.17 o 7 3 -20 85.51 106.87 58.94 o -2 4 -20 203.15 239.02 70.78 o 0 4 -20 58.85 35.47 45.11 o 2 4 -20 197.67 223.22 66.08 o 4 4 -20 247.37 261.37 74.74 o 6 4 -20 241.21 301.52 116.17 o -1 5 -20 98.09 137.09 56.79 o 1 5 -20 22.84 55.13 48.99 o 3 5 -20 64.88 59.79 72.60 o 5 5 -20 181.44 94.81 82.00 o 0 6 -20 942.05 688.45 155.46 o 2 6 -20 714.50 839.63 168.27 o 4 6 -20 422.87 661.97 154.60 o -3 1 -19 170.25 116.88 67.48 o -1 1 -19 139.25 46.55 43.64 o 1 1 -19 156.93 100.60 44.87 o 3 1 -19 417.52 585.78 86.87 o 5 1 -19 529.62 453.78 86.31 o 7 1 -19 114.49 163.58 61.28 o 9 1 -19 11.49 9.24 36.93 o -4 2 -19 462.32 417.04 87.55 o -2 2 -19 511.09 475.01 108.48 o 0 2 -19 581.53 476.22 82.16 o 2 2 -19 1126.75 1176.35 120.17 o 4 2 -19 1059.71 1262.45 130.39 o 6 2 -19 317.64 269.51 68.46 o 8 2 -19 218.34 290.91 57.70 o -3 3 -19 329.55 249.21 67.57 o -1 3 -19 468.79 483.06 82.07 o 1 3 -19 848.80 789.02 100.86 o 3 3 -19 1069.81 1051.15 162.29 o 5 3 -19 806.64 785.17 105.78 o 7 3 -19 790.20 629.53 96.03 o -4 4 -19 409.52 448.43 117.87 o -2 4 -19 334.29 430.35 82.45 o 0 4 -19 872.94 793.19 102.63 o 2 4 -19 913.17 728.13 98.78 o 4 4 -19 767.40 706.81 97.10 o 6 4 -19 645.72 689.77 96.66 o 8 4 -19 190.82 123.85 76.02 o -3 5 -19 45.47 83.46 50.19 o -1 5 -19 171.61 69.56 50.97 o 1 5 -19 500.80 743.42 149.48 o 3 5 -19 382.17 456.12 125.56 o 5 5 -19 488.32 778.99 164.00 o 7 5 -19 351.48 211.98 69.19 o -2 6 -19 48.59 21.43 44.92 o 0 6 -19 164.54 195.60 94.81 o 2 6 -19 275.13 223.79 101.64 o 4 6 -19 46.11 104.21 84.56 o 6 6 -19 2.17 -33.65 50.82 o -1 7 -19 153.62 172.54 92.25 o 1 7 -19 69.09 81.14 73.46 o 3 7 -19 157.21 239.16 98.23 o 5 7 -19 64.66 29.90 64.92 o 2 8 -19 215.66 148.62 82.00 o -4 0 -18 246.50 158.02 79.44 o -2 0 -18 932.39 811.45 148.62 o 0 0 -18 1225.85 1226.57 169.12 o 2 0 -18 1106.16 1356.40 180.23 o 4 0 -18 1929.05 2367.72 245.14 o 6 0 -18 1689.21 2148.20 234.89 o 8 0 -18 603.71 607.97 86.56 o 10 0 -18 303.18 415.12 116.17 o -5 1 -18 266.53 241.00 65.45 o -3 1 -18 348.47 244.47 66.69 o -1 1 -18 762.63 725.34 93.28 o 1 1 -18 960.14 804.16 98.35 o 3 1 -18 381.58 385.71 152.89 o 5 1 -18 468.20 710.81 99.57 o 7 1 -18 752.72 805.24 81.37 o 9 1 -18 652.67 818.72 73.27 o -4 2 -18 184.56 146.37 52.72 o -2 2 -18 650.31 679.64 105.92 o 0 2 -18 1001.56 1234.66 119.74 o 2 2 -18 802.29 828.84 266.07 o 4 2 -18 607.43 614.38 88.73 o 6 2 -18 599.77 602.32 67.97 o 8 2 -18 553.49 494.88 68.91 o -5 3 -18 201.16 172.94 60.43 o -3 3 -18 84.42 93.23 48.14 o -1 3 -18 78.34 79.89 45.00 o 1 3 -18 97.52 145.49 49.50 o 3 3 -18 0.93 -7.28 33.20 o 5 3 -18 88.50 138.86 40.59 o 7 3 -18 210.67 171.79 58.56 o 9 3 -18 104.67 129.32 58.28 o -4 4 -18 179.74 142.34 55.95 o -2 4 -18 183.93 135.19 87.12 o 0 4 -18 57.99 92.17 45.10 o 2 4 -18 2.10 3.44 37.43 o 4 4 -18 20.65 57.73 61.50 o 6 4 -18 1.04 -11.22 30.35 o 8 4 -18 238.46 253.62 69.44 o -3 5 -18 92.21 59.48 46.78 o -1 5 -18 536.29 544.11 84.30 o 1 5 -18 647.09 592.76 87.43 o 3 5 -18 351.48 459.89 169.12 o 5 5 -18 520.94 583.68 86.14 o 7 5 -18 426.85 422.22 79.78 o -4 6 -18 325.89 383.60 80.91 o -2 6 -18 303.80 279.12 68.12 o 0 6 -18 387.22 462.08 79.48 o 2 6 -18 156.00 140.08 82.00 o 4 6 -18 134.85 145.21 52.55 o 6 6 -18 426.42 466.45 83.49 o 8 6 -18 450.78 578.26 128.12 o -3 7 -18 220.44 372.41 115.31 o -1 7 -18 482.39 390.35 111.89 o 1 7 -18 665.41 706.39 142.64 o 3 7 -18 256.43 364.29 186.63 o 5 7 -18 184.18 144.79 60.07 o 7 7 -18 380.38 414.26 113.60 o -2 8 -18 289.02 358.74 118.73 o 0 8 -18 308.47 420.24 118.73 o 2 8 -18 91.11 96.46 50.82 o 4 8 -18 21.34 37.32 46.81 o 1 9 -18 303.60 458.68 128.12 o 3 9 -18 79.29 138.55 69.19 o -5 1 -17 425.93 292.05 71.08 o -3 1 -17 256.87 229.71 58.74 o -1 1 -17 202.87 141.99 48.39 o 1 1 -17 157.90 191.18 51.85 o 3 1 -17 211.17 244.99 56.79 o 5 1 -17 318.77 391.79 53.19 o 7 1 -17 63.97 36.50 25.87 o 9 1 -17 1.82 -15.10 27.04 o -6 2 -17 347.99 292.88 72.45 o -4 2 -17 593.54 523.20 111.89 o -2 2 -17 884.08 947.09 104.68 o 0 2 -17 507.73 436.46 72.34 o 2 2 -17 556.42 557.61 79.64 o 4 2 -17 1043.24 1080.35 81.71 o 6 2 -17 473.52 508.77 81.41 o 8 2 -17 412.93 426.80 53.38 o 10 2 -17 158.65 209.51 43.99 o -5 3 -17 789.85 784.20 106.99 o -3 3 -17 1365.45 1269.13 147.34 o -1 3 -17 1176.70 1043.47 132.82 o 1 3 -17 964.45 1146.91 114.03 o 3 3 -17 1560.13 1702.04 138.12 o 5 3 -17 1749.23 1773.70 109.65 o 7 3 -17 751.73 790.49 80.82 o 9 3 -17 405.54 472.88 67.81 o -6 4 -17 594.87 704.26 103.46 o -4 4 -17 438.38 443.68 122.14 o -2 4 -17 390.80 555.50 83.17 o 0 4 -17 502.83 477.39 111.47 o 2 4 -17 1146.51 1249.64 116.99 o 4 4 -17 2047.56 2268.84 113.16 o 6 4 -17 1920.03 2094.11 125.39 o 8 4 -17 772.38 847.94 126.41 o -5 5 -17 631.02 619.26 143.50 o -3 5 -17 410.52 444.58 79.12 o -1 5 -17 252.58 283.77 63.21 o 1 5 -17 294.67 246.76 70.04 o 3 5 -17 564.56 605.87 64.53 o 5 5 -17 1504.04 1283.90 120.14 o 7 5 -17 433.48 478.76 140.51 o 9 5 -17 69.73 85.42 73.46 o -4 6 -17 92.00 43.91 44.39 o -2 6 -17 72.19 43.49 41.62 o 0 6 -17 150.41 86.08 47.38 o 2 6 -17 64.32 77.15 42.19 o 4 6 -17 232.92 227.75 58.11 o 6 6 -17 116.02 150.30 54.10 o 8 6 -17 48.62 74.32 54.60 o -3 7 -17 33.64 37.75 41.24 o -1 7 -17 82.84 88.83 70.89 o 1 7 -17 72.94 100.71 59.79 o 3 7 -17 1.85 49.77 88.40 o 5 7 -17 92.79 87.82 46.26 o 7 7 -17 154.24 199.33 100.79 o -2 8 -17 265.12 63.21 69.19 o 0 8 -17 294.56 249.93 62.35 o 2 8 -17 220.16 183.03 57.04 o 4 8 -17 62.93 22.76 42.34 o 6 8 -17 24.82 -24.96 38.64 o -1 9 -17 321.92 321.16 105.92 o 1 9 -17 347.59 521.20 85.76 o 3 9 -17 186.14 166.66 57.34 o 5 9 -17 270.85 351.19 80.31 o 2 10 -17 641.98 606.05 96.87 o -6 0 -16 1049.41 1124.07 179.37 o -4 0 -16 1428.90 1415.33 189.62 o -2 0 -16 1987.31 2172.11 212.68 o 0 0 -16 2286.69 2395.90 179.37 o 2 0 -16 804.82 605.60 109.33 o 4 0 -16 478.36 381.73 55.82 o 6 0 -16 1585.75 1468.36 124.71 o 8 0 -16 1117.70 1161.41 112.49 o 10 0 -16 826.71 1026.18 118.38 o -7 1 -16 27.04 -13.11 67.48 o -5 1 -16 55.04 136.98 51.43 o -3 1 -16 1507.20 1737.23 139.50 o -1 1 -16 2259.97 2374.19 156.74 o 1 1 -16 1233.81 1452.74 120.40 o 3 1 -16 1258.62 1549.81 184.50 o 5 1 -16 1837.34 1904.94 79.25 o 7 1 -16 1110.39 1049.92 79.27 o 9 1 -16 629.35 729.15 76.65 o 11 1 -16 154.62 120.72 52.53 o -6 2 -16 317.11 329.99 72.60 o -4 2 -16 1213.51 1079.90 113.67 o -2 2 -16 1433.74 1364.42 220.37 o 0 2 -16 492.74 458.00 70.21 o 2 2 -16 445.18 373.15 63.33 o 4 2 -16 559.92 465.81 54.30 o 6 2 -16 263.79 281.88 38.99 o 8 2 -16 544.08 575.02 58.18 o 10 2 -16 409.14 420.69 55.43 o -7 3 -16 7.85 -22.90 37.21 o -5 3 -16 99.03 20.64 38.98 o -3 3 -16 94.21 20.00 36.47 o -1 3 -16 562.40 505.38 75.38 o 1 3 -16 283.98 254.77 57.29 o 3 3 -16 125.82 115.12 31.49 o 5 3 -16 160.59 108.32 32.20 o 7 3 -16 161.56 170.48 35.01 o 9 3 -16 12.39 -10.32 27.11 o -6 4 -16 41.91 0.94 40.45 o -4 4 -16 52.12 69.41 43.47 o -2 4 -16 431.86 393.26 67.90 o 0 4 -16 299.94 347.79 63.06 o 2 4 -16 341.54 370.08 48.64 o 4 4 -16 222.60 149.12 35.93 o 6 4 -16 142.62 109.42 37.14 o 8 4 -16 105.26 30.81 31.76 o 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197.82 51.13 o 1 9 -16 9.30 52.89 42.89 o 3 9 -16 188.96 228.57 61.99 o 5 9 -16 42.37 6.11 54.24 o 0 10 -16 74.70 118.18 45.62 o 2 10 -16 131.97 145.06 57.00 o 4 10 -16 9.77 -9.37 43.71 o -7 1 -15 211.66 201.73 60.54 o -5 1 -15 125.03 222.19 57.99 o -3 1 -15 235.99 144.38 47.01 o -1 1 -15 140.10 183.00 48.31 o 1 1 -15 36.70 61.09 29.89 o 3 1 -15 147.64 92.04 25.48 o 5 1 -15 181.72 158.31 28.80 o 7 1 -15 588.05 596.29 55.40 o 9 1 -15 589.82 702.50 65.53 o 11 1 -15 199.15 232.82 63.38 o -8 2 -15 283.58 344.44 78.32 o -6 2 -15 918.46 1020.46 138.80 o -4 2 -15 1139.67 1150.11 111.72 o -2 2 -15 831.44 830.18 92.26 o 0 2 -15 127.36 154.00 64.49 o 2 2 -15 704.94 804.10 62.81 o 4 2 -15 1664.54 1702.30 70.20 o 6 2 -15 620.04 606.00 53.35 o 8 2 -15 790.81 683.31 62.48 o 10 2 -15 826.16 873.65 98.63 o -7 3 -15 458.41 631.37 95.34 o -5 3 -15 1078.08 956.42 108.07 o -3 3 -15 1846.51 1894.34 139.77 o -1 3 -15 387.84 428.18 65.83 o 1 3 -15 1610.54 1518.53 79.86 o 3 3 -15 2753.16 2743.03 110.65 o 5 3 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