data_2240089 _cell_angle_alpha 90.000 _cell_angle_beta 105.604 _cell_angle_gamma 90.000 _cell_length_a 6.4316 _cell_length_b 24.2634 _cell_length_c 10.0829 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8532 _[local]_cod_data_source_file su27971sup2.hkl _[local]_cod_data_source_block 1 _shelx_title ' 4 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.55 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2328.43 2283.65 161.29 o 4 0 0 986.68 1074.50 45.37 o 6 0 0 105.35 61.96 23.76 o 1 1 0 282.51 343.94 12.83 o 2 1 0 134.35 113.44 5.68 o 3 1 0 3328.26 3394.87 170.45 o 4 1 0 497.61 507.05 22.58 o 5 1 0 410.89 464.32 26.15 o 6 1 0 284.56 312.81 24.86 o 7 1 0 82.99 74.04 19.31 o 1 2 0 3383.84 3402.31 118.71 o 2 2 0 2734.92 2791.19 97.61 o 3 2 0 104.29 136.51 12.76 o 4 2 0 230.94 256.94 15.98 o 5 2 0 11.01 4.27 10.68 o 6 2 0 46.92 72.14 18.25 o 7 2 0 45.22 76.64 19.31 o 1 3 0 2508.78 2502.12 101.34 o 2 3 0 233.72 277.08 11.80 o 3 3 0 623.29 635.39 36.59 o 4 3 0 229.63 263.66 17.25 o 5 3 0 267.92 259.49 18.06 o 6 3 0 18.80 7.15 20.55 o 7 3 0 78.11 71.02 18.80 o 1 4 0 19957.92 17731.38 709.36 o 2 4 0 6394.97 6603.50 230.26 o 3 4 0 2089.05 1962.42 100.94 o 4 4 0 1586.55 1517.89 46.93 o 5 4 0 72.86 69.65 12.65 o 6 4 0 86.54 86.76 22.86 o 7 4 0 78.57 10.90 25.12 o 1 5 0 804.80 739.65 27.96 o 2 5 0 1403.43 1530.41 101.98 o 3 5 0 145.76 167.53 20.93 o 4 5 0 4151.56 4163.00 111.42 o 5 5 0 223.61 263.95 20.45 o 6 5 0 595.63 585.53 35.70 o 7 5 0 135.06 100.48 33.49 o 0 6 0 9952.86 10743.02 529.28 o 1 6 0 5113.53 5116.67 179.30 o 2 6 0 33.78 34.99 4.86 o 3 6 0 1642.10 1551.30 62.45 o 4 6 0 286.60 315.96 23.11 o 5 6 0 346.16 379.07 24.32 o 6 6 0 67.86 67.34 16.90 o 7 6 0 8.18 0.00 27.76 o 1 7 0 388.74 403.19 23.35 o 2 7 0 396.61 380.06 19.08 o 3 7 0 4.77 5.81 9.27 o 4 7 0 1739.80 1621.46 66.61 o 5 7 0 89.73 102.69 15.47 o 6 7 0 3.56 21.03 15.03 o 7 7 0 45.65 29.09 29.97 o 0 8 0 1840.73 1658.06 87.79 o 1 8 0 13039.60 12661.38 623.07 o 2 8 0 1.00 2.01 4.42 o 3 8 0 2793.70 2317.83 88.20 o 4 8 0 31.98 30.28 12.75 o 5 8 0 12.13 11.42 18.53 o 6 8 0 63.95 63.34 23.47 o 1 9 0 598.68 569.38 32.39 o 2 9 0 1555.79 1678.85 86.76 o 3 9 0 665.01 560.35 24.57 o 4 9 0 243.11 236.01 21.59 o 5 9 0 877.43 1003.13 58.38 o 6 9 0 290.85 246.67 25.56 o 0 10 0 1931.13 2011.31 145.43 o 1 10 0 362.13 376.51 23.82 o 2 10 0 3855.98 3241.67 521.56 o 3 10 0 36.85 58.02 10.70 o 4 10 0 98.46 112.31 19.08 o 5 10 0 22.44 54.40 17.71 o 6 10 0 0.33 0.00 15.65 o 1 11 0 38.01 38.09 15.86 o 2 11 0 1036.36 863.70 35.78 o 3 11 0 1014.25 1071.59 45.95 o 4 11 0 593.88 601.85 39.20 o 5 11 0 44.21 18.79 18.46 o 6 11 0 10.95 7.09 17.75 o 0 12 0 5822.72 4941.01 349.47 o 1 12 0 815.49 619.52 30.51 o 2 12 0 4237.77 3737.01 118.22 o 3 12 0 401.10 443.91 28.67 o 4 12 0 876.26 898.42 46.61 o 5 12 0 47.63 65.77 18.88 o 6 12 0 8.54 6.68 11.16 o 1 13 0 335.29 293.68 16.68 o 2 13 0 28.41 46.51 12.60 o 3 13 0 1270.45 1311.96 59.42 o 4 13 0 740.96 584.49 36.57 o 5 13 0 1416.23 1489.39 66.06 o 6 13 0 9.66 6.61 13.74 o 0 14 0 2397.75 2132.24 84.04 o 1 14 0 933.28 824.52 40.06 o 2 14 0 1801.79 1669.66 68.90 o 3 14 0 888.82 928.71 47.56 o 4 14 0 4.26 4.87 16.18 o 5 14 0 0.14 0.00 18.25 o 6 14 0 93.88 64.28 14.92 o 1 15 0 1229.45 1113.73 37.64 o 2 15 0 15.00 10.25 15.08 o 3 15 0 279.13 353.19 29.66 o 4 15 0 142.78 121.04 20.85 o 5 15 0 72.29 42.55 22.26 o 6 15 0 60.38 33.20 14.92 o 0 16 0 5634.94 4972.31 214.53 o 1 16 0 447.08 432.68 22.72 o 2 16 0 1711.42 1589.76 67.75 o 3 16 0 64.84 60.79 15.37 o 4 16 0 61.55 57.37 20.18 o 5 16 0 23.93 21.72 14.90 o 1 17 0 7.57 0.66 17.93 o 2 17 0 726.98 840.21 43.47 o 3 17 0 590.13 690.80 41.38 o 4 17 0 1081.75 1009.67 50.28 o 5 17 0 10.44 0.00 11.95 o 0 18 0 0.51 10.08 13.35 o 1 18 0 7278.96 6921.98 209.82 o 2 18 0 1210.96 1168.25 53.91 o 3 18 0 75.15 86.31 22.86 o 4 18 0 1.37 5.35 13.35 o 5 18 0 33.35 27.41 19.31 o 1 19 0 436.24 447.36 27.25 o 2 19 0 829.59 738.28 92.75 o 3 19 0 17.73 12.85 15.33 o 4 19 0 5.28 11.52 13.19 o 5 19 0 8.04 38.12 21.69 o 0 20 0 18.30 9.33 17.62 o 1 20 0 569.61 576.81 36.75 o 2 20 0 598.68 557.04 36.06 o 3 20 0 932.14 1029.26 55.60 o 4 20 0 2.62 0.00 12.15 o 5 20 0 16.07 12.50 31.85 o 1 21 0 324.33 358.28 26.50 o 2 21 0 882.43 896.53 54.52 o 3 21 0 3.22 0.00 12.25 o 4 21 0 553.52 577.41 60.75 o 0 22 0 1914.70 1768.08 145.74 o 1 22 0 241.11 281.38 23.56 o 2 22 0 1016.68 1046.98 67.63 o 3 22 0 202.26 187.89 18.37 o 4 22 0 185.21 128.78 17.22 o 1 23 0 9.66 5.47 12.69 o 2 23 0 82.18 99.48 32.39 o 3 23 0 587.71 490.07 45.29 o 4 23 0 89.18 51.91 17.84 o 0 24 0 362.65 386.12 41.69 o 1 24 0 78.03 76.22 18.53 o 2 24 0 73.23 57.29 15.23 o 3 24 0 12.45 0.00 12.50 o 1 25 0 211.55 205.50 37.55 o 2 25 0 100.96 101.12 20.13 o 3 25 0 305.61 245.22 20.24 o 0 26 0 713.18 614.18 72.27 o 1 26 0 38.39 59.79 47.12 o 2 26 0 801.63 844.14 68.63 o 1 27 0 84.30 114.04 52.06 o 2 27 0 25.37 34.91 56.63 o 0 28 0 174.85 153.36 73.60 o 1 28 0 1.04 5.26 45.47 o -7 0 1 2.68 0.00 24.68 o -5 0 1 629.98 673.18 40.05 o -3 0 1 6490.84 7296.49 511.64 o -1 0 1 3208.24 2391.32 118.41 o 1 0 1 37460.15 43053.46 2106.36 o 3 0 1 3493.99 3488.94 247.67 o 5 0 1 124.12 128.44 35.26 o -7 1 1 79.90 54.70 19.00 o -6 1 1 198.53 217.21 31.88 o -5 1 1 266.35 263.43 17.17 o -4 1 1 2140.24 2126.46 53.81 o -3 1 1 1974.42 2202.36 90.90 o -2 1 1 16562.47 17566.32 608.43 o -1 1 1 1881.37 1783.72 71.81 o 1 1 1 28728.98 30862.97 954.82 o 2 1 1 794.91 907.21 33.75 o 3 1 1 732.31 746.53 60.37 o 4 1 1 236.42 235.89 16.17 o 5 1 1 7.57 34.99 15.66 o 6 1 1 142.71 143.08 22.26 o -7 2 1 209.12 177.35 24.16 o -6 2 1 1.65 1.73 13.36 o -5 2 1 597.39 603.93 25.61 o -4 2 1 202.96 272.19 14.42 o -3 2 1 0.38 4.99 4.72 o -2 2 1 1003.51 1073.92 38.82 o -1 2 1 3046.03 2963.51 103.67 o 1 2 1 3798.73 3941.63 137.60 o 2 2 1 241.31 289.05 9.88 o 3 2 1 2748.96 2618.58 189.06 o 4 2 1 686.95 690.48 26.45 o 5 2 1 2068.63 2173.12 91.17 o 6 2 1 7.33 15.53 21.82 o 7 2 1 134.89 91.22 36.58 o -7 3 1 9.12 2.05 16.81 o -6 3 1 917.27 986.33 47.54 o -5 3 1 665.80 713.03 29.34 o -4 3 1 950.55 959.21 29.71 o -3 3 1 12783.47 12903.48 517.43 o -2 3 1 235.74 249.35 13.28 o -1 3 1 7892.33 8367.47 335.76 o 0 3 1 28.94 4.92 2.99 o 1 3 1 1056.17 948.50 34.59 o 2 3 1 4.57 2.59 3.04 o 3 3 1 250.97 275.14 23.47 o 4 3 1 2026.52 2088.62 56.89 o 5 3 1 23.90 36.27 15.08 o 6 3 1 7.09 22.91 16.64 o 7 3 1 175.38 156.00 47.15 o -7 4 1 26.22 1.47 22.92 o -6 4 1 1.60 9.93 14.09 o -5 4 1 153.12 169.03 15.97 o -4 4 1 387.96 360.67 17.84 o -3 4 1 1550.91 1476.98 63.17 o -2 4 1 4788.45 5015.45 203.63 o -1 4 1 21916.38 20082.59 695.68 o 0 4 1 6036.67 5720.84 229.75 o 1 4 1 1797.30 1703.65 70.56 o 2 4 1 5708.80 5723.69 230.85 o 3 4 1 100.93 103.29 11.86 o 4 4 1 473.90 546.89 22.83 o 5 4 1 773.94 676.22 35.35 o 6 4 1 19.64 0.00 16.46 o -7 5 1 18.67 35.63 20.19 o -6 5 1 763.41 681.67 40.68 o -5 5 1 754.81 793.67 35.36 o -4 5 1 877.48 899.60 33.57 o -3 5 1 757.50 782.10 36.19 o -2 5 1 178.57 151.18 10.30 o -1 5 1 786.83 692.14 26.21 o 0 5 1 4013.83 3722.31 185.57 o 1 5 1 2637.74 2332.68 96.43 o 2 5 1 589.48 629.40 36.33 o 3 5 1 175.57 171.07 18.24 o 4 5 1 135.72 153.77 15.34 o 5 5 1 723.14 715.49 36.49 o 6 5 1 321.59 274.56 29.61 o -7 6 1 13.77 9.03 21.47 o -6 6 1 410.84 412.56 34.34 o -5 6 1 161.33 199.37 17.90 o -4 6 1 261.08 266.23 17.45 o -3 6 1 1406.17 1385.74 81.17 o -2 6 1 2652.26 2632.72 109.14 o -1 6 1 13.37 18.62 3.56 o 0 6 1 3703.01 3307.10 134.76 o 1 6 1 0.43 6.17 4.85 o 2 6 1 3825.97 3567.55 179.79 o 3 6 1 759.69 676.10 31.21 o 4 6 1 1415.81 1461.68 50.65 o 5 6 1 0.49 0.00 12.96 o 6 6 1 100.00 109.03 32.39 o -7 7 1 116.76 117.66 34.37 o -6 7 1 108.17 114.23 20.62 o -5 7 1 320.25 437.21 27.46 o -4 7 1 649.65 718.34 30.21 o -3 7 1 8869.02 7715.51 195.55 o -2 7 1 69.87 130.16 10.22 o -1 7 1 13752.10 13641.17 546.77 o 0 7 1 1475.23 1338.67 56.99 o 1 7 1 1483.99 1268.74 93.87 o 2 7 1 5.13 1.76 8.37 o 3 7 1 451.70 442.70 23.96 o 4 7 1 141.50 134.48 17.83 o 5 7 1 340.28 321.41 26.80 o 6 7 1 95.66 37.61 25.05 o -7 8 1 34.03 56.85 30.41 o -6 8 1 6.67 22.17 16.46 o -5 8 1 60.44 87.17 15.47 o -4 8 1 447.37 389.41 24.68 o -3 8 1 124.21 123.76 12.82 o -2 8 1 4737.90 4687.95 191.75 o -1 8 1 166.10 177.45 12.74 o 0 8 1 15949.40 14717.66 723.88 o 1 8 1 230.91 284.26 15.32 o 2 8 1 7398.76 6460.50 455.23 o 3 8 1 1695.73 1394.11 86.03 o 4 8 1 0.15 0.00 14.81 o 5 8 1 2.40 0.00 15.63 o 6 8 1 106.85 61.02 26.47 o -6 9 1 186.75 162.65 20.75 o -5 9 1 207.57 247.28 21.23 o -4 9 1 39.64 39.91 13.87 o -3 9 1 773.23 662.61 29.09 o -2 9 1 1008.17 1058.36 47.54 o -1 9 1 1109.53 1040.74 56.39 o 0 9 1 49.89 37.70 6.65 o 1 9 1 86.48 97.06 10.73 o 2 9 1 733.76 691.88 58.61 o 3 9 1 1044.96 953.38 42.53 o 4 9 1 919.20 920.25 47.72 o 5 9 1 62.06 79.53 18.21 o 6 9 1 0.97 0.00 17.91 o -6 10 1 45.61 46.97 15.23 o -5 10 1 54.13 28.35 16.58 o -4 10 1 280.62 312.96 26.41 o -3 10 1 304.59 268.38 20.75 o -2 10 1 274.50 280.43 16.90 o -1 10 1 5835.86 5973.55 297.90 o 0 10 1 1342.29 1219.11 65.13 o 1 10 1 7208.67 6779.73 336.38 o 2 10 1 2093.92 1769.22 72.08 o 3 10 1 666.67 627.02 32.28 o 4 10 1 381.68 438.81 30.27 o 5 10 1 98.21 105.71 22.25 o 6 10 1 19.59 10.30 30.60 o -6 11 1 22.88 9.28 12.80 o -5 11 1 152.01 160.41 22.28 o -4 11 1 1076.37 1169.87 50.51 o -3 11 1 242.82 211.03 20.87 o -2 11 1 6354.13 5489.13 152.55 o -1 11 1 263.34 337.74 24.30 o 0 11 1 4055.58 3602.31 181.67 o 1 11 1 63.68 54.15 8.66 o 2 11 1 18.69 19.70 13.39 o 3 11 1 484.64 454.71 37.48 o 4 11 1 112.23 62.20 17.56 o 5 11 1 318.45 363.88 33.06 o 6 11 1 58.04 34.85 15.77 o -6 12 1 0.71 8.52 12.43 o -5 12 1 11.64 10.94 15.66 o -4 12 1 147.81 203.60 22.49 o -3 12 1 431.10 392.61 28.57 o -2 12 1 1374.35 1083.29 38.14 o -1 12 1 8524.10 7917.92 321.52 o 0 12 1 986.60 1003.14 55.78 o 1 12 1 1398.90 1149.00 43.50 o 2 12 1 0.03 17.87 11.46 o 3 12 1 1727.90 1507.76 54.96 o 4 12 1 17.76 30.13 18.46 o 5 12 1 101.70 112.84 23.92 o 6 12 1 63.81 65.79 24.87 o -6 13 1 67.54 28.44 18.09 o -5 13 1 200.13 192.61 22.95 o -4 13 1 2260.74 2113.83 115.12 o -3 13 1 0.03 0.79 11.75 o -2 13 1 886.63 915.55 44.19 o -1 13 1 318.52 315.72 16.31 o 0 13 1 32.43 22.70 6.51 o 1 13 1 12.97 24.54 6.67 o 2 13 1 180.52 196.22 23.43 o 3 13 1 460.24 416.81 28.57 o 4 13 1 247.34 214.29 31.63 o 5 13 1 26.26 52.23 18.63 o 6 13 1 171.34 146.88 17.85 o -6 14 1 61.24 79.56 27.54 o -5 14 1 615.59 621.60 77.09 o -4 14 1 129.29 118.52 21.67 o -3 14 1 13.61 0.67 13.14 o -2 14 1 1879.80 1719.38 70.75 o -1 14 1 987.67 763.33 26.42 o 0 14 1 1629.86 1530.73 47.72 o 1 14 1 5604.99 5048.91 153.12 o 2 14 1 312.12 309.75 25.66 o 3 14 1 1624.31 1627.59 64.58 o 4 14 1 0.08 0.00 14.12 o 5 14 1 1021.76 1095.01 88.58 o 6 14 1 114.15 127.36 32.61 o -6 15 1 59.17 37.98 27.73 o -5 15 1 347.35 307.32 30.63 o -4 15 1 926.88 938.42 45.15 o -3 15 1 547.06 596.39 38.38 o -2 15 1 2803.67 2640.79 90.43 o -1 15 1 956.96 887.90 33.93 o 0 15 1 1430.29 1193.44 45.40 o 1 15 1 471.81 438.43 23.85 o 2 15 1 4.58 27.83 12.35 o 3 15 1 68.90 82.02 21.32 o 4 15 1 162.38 129.16 19.42 o 5 15 1 125.54 104.10 29.73 o -6 16 1 47.34 51.75 14.37 o -5 16 1 409.73 430.74 55.78 o -4 16 1 114.42 123.44 17.90 o -3 16 1 299.06 328.52 30.78 o -2 16 1 262.88 326.25 23.62 o -1 16 1 2560.99 2259.42 69.98 o 0 16 1 360.19 357.42 21.98 o 1 16 1 554.67 549.33 30.83 o 2 16 1 945.08 978.32 49.17 o 3 16 1 14.59 24.38 16.89 o 4 16 1 313.54 300.55 26.52 o 5 16 1 85.50 42.48 14.37 o -5 17 1 252.07 274.48 51.40 o -4 17 1 15.06 0.89 18.49 o -3 17 1 712.05 807.59 44.91 o -2 17 1 32.10 35.21 11.65 o -1 17 1 1.81 17.17 8.80 o 0 17 1 268.91 287.14 22.46 o 1 17 1 903.77 944.88 55.00 o 2 17 1 398.97 456.34 32.03 o 3 17 1 969.22 1009.81 75.76 o 4 17 1 29.09 7.93 29.88 o 5 17 1 21.53 42.01 21.22 o -5 18 1 421.00 493.16 74.48 o -4 18 1 83.39 101.77 21.05 o -3 18 1 14.89 17.24 12.17 o -2 18 1 439.86 420.78 27.77 o -1 18 1 288.88 301.02 21.56 o 0 18 1 2028.84 2065.14 72.10 o 1 18 1 1810.09 1751.38 70.15 o 2 18 1 3330.56 3270.12 121.14 o 3 18 1 1.09 7.10 17.29 o 4 18 1 131.58 113.79 23.78 o 5 18 1 93.88 92.40 22.57 o -5 19 1 388.72 418.88 50.76 o -4 19 1 0.15 8.86 13.12 o -3 19 1 1075.63 1166.52 48.83 o -2 19 1 12.10 16.49 12.45 o -1 19 1 4146.58 3965.16 128.07 o 0 19 1 236.34 288.06 21.94 o 1 19 1 781.06 761.25 39.24 o 2 19 1 176.52 198.99 22.70 o 3 19 1 51.32 31.01 17.27 o 4 19 1 115.35 147.73 43.73 o 5 19 1 60.75 70.27 30.79 o -5 20 1 20.68 0.00 17.87 o -4 20 1 11.25 0.00 12.44 o -3 20 1 2.22 5.20 11.57 o -2 20 1 348.09 283.71 32.14 o -1 20 1 26.20 29.17 11.27 o 0 20 1 3626.81 3702.40 119.83 o 1 20 1 271.96 330.07 27.46 o 2 20 1 73.43 114.17 39.06 o 3 20 1 65.31 42.23 17.61 o 4 20 1 303.04 305.52 26.46 o -4 21 1 229.65 267.98 23.13 o -3 21 1 133.70 175.45 17.90 o -2 21 1 153.80 164.93 19.95 o -1 21 1 109.97 93.79 14.83 o 0 21 1 10.27 0.98 10.37 o 1 21 1 25.34 40.83 33.27 o 2 21 1 56.50 62.86 33.28 o 3 21 1 597.52 554.01 37.12 o 4 21 1 2.92 0.00 15.71 o -4 22 1 53.75 30.03 12.14 o -3 22 1 585.11 601.32 30.60 o -2 22 1 665.01 667.05 46.30 o -1 22 1 696.87 762.57 37.35 o 0 22 1 580.31 672.33 35.89 o 1 22 1 911.20 959.48 46.99 o 2 22 1 554.92 511.10 43.82 o 3 22 1 12.82 6.79 15.58 o 4 22 1 3.43 0.00 18.78 o -4 23 1 8.92 8.38 14.42 o -3 23 1 666.59 585.30 44.82 o -2 23 1 275.60 241.57 27.37 o -1 23 1 595.88 575.56 38.05 o 0 23 1 102.09 105.88 16.01 o 1 23 1 17.89 11.93 12.98 o 2 23 1 167.91 187.74 26.23 o 3 23 1 57.70 44.45 13.69 o 4 23 1 86.69 8.81 48.04 o -3 24 1 0.96 0.00 15.89 o -2 24 1 28.30 35.10 16.46 o -1 24 1 342.74 348.21 32.97 o 0 24 1 129.24 143.51 28.54 o 1 24 1 773.15 878.75 53.34 o 2 24 1 44.71 73.67 17.78 o 3 24 1 507.62 414.39 37.90 o -3 25 1 1.92 0.00 11.81 o -2 25 1 283.17 303.40 38.89 o -1 25 1 2.18 27.64 32.85 o 0 25 1 127.48 145.37 17.41 o 1 25 1 49.23 58.25 22.71 o 2 25 1 56.46 98.38 18.78 o 3 25 1 101.16 105.03 23.40 o -2 26 1 116.39 93.16 19.53 o -1 26 1 633.15 749.24 51.81 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