data_2240412 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.1891 _cell_length_b 13.4961 _cell_length_c 7.4491 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7513 _[local]_cod_data_source_file cv5483Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' LPCB in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.83 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 5801.72 6141.49 192.90 o 4 0 0 184.55 139.34 14.35 o 6 0 0 17926.84 17526.32 888.47 o 8 0 0 2273.45 2365.20 136.27 o 10 0 0 5184.08 4584.15 252.20 o 12 0 0 6.96 -39.12 50.03 o 2 1 0 6187.56 8073.89 236.38 o 3 1 0 1010.75 1182.09 35.40 o 4 1 0 447.61 478.85 18.85 o 5 1 0 23188.51 23293.20 580.48 o 6 1 0 8.30 46.20 9.88 o 7 1 0 6341.00 6232.32 229.80 o 8 1 0 6.22 50.62 22.53 o 9 1 0 4552.41 4404.06 169.77 o 10 1 0 89.01 78.92 31.31 o 11 1 0 1448.76 1263.97 70.69 o 12 1 0 4.98 -20.49 36.88 o 13 1 0 42.83 19.74 42.55 o 1 2 0 1223.92 1203.68 36.50 o 2 2 0 12407.72 10675.73 644.48 o 3 2 0 441.30 534.67 26.71 o 4 2 0 22469.22 21567.13 626.43 o 5 2 0 2452.22 2524.05 73.55 o 6 2 0 13035.68 12289.06 388.80 o 7 2 0 22.53 31.44 16.19 o 8 2 0 405.29 404.69 25.00 o 9 2 0 138.56 144.53 29.02 o 10 2 0 4244.29 4010.67 158.61 o 11 2 0 391.45 394.74 43.97 o 12 2 0 73.76 61.92 38.90 o 13 2 0 81.74 76.53 44.30 o 1 3 0 20319.15 20383.71 592.43 o 2 3 0 16844.62 14301.84 487.33 o 3 3 0 13744.52 13284.39 421.80 o 4 3 0 445.17 508.04 35.05 o 5 3 0 43721.62 41413.91 1425.16 o 6 3 0 68.52 137.72 19.88 o 7 3 0 155.55 180.60 16.95 o 8 3 0 15.64 20.72 21.60 o 9 3 0 1007.91 979.88 54.22 o 10 3 0 133.84 192.31 33.88 o 11 3 0 2443.51 2309.45 104.57 o 12 3 0 53.88 54.98 38.97 o 13 3 0 15.89 41.67 43.91 o 0 4 0 6404.18 5473.38 228.16 o 1 4 0 17197.71 17561.63 510.79 o 2 4 0 2867.35 2985.52 89.81 o 3 4 0 299.64 314.39 29.52 o 4 4 0 47031.89 50053.38 1739.57 o 5 4 0 1385.99 1642.84 70.53 o 6 4 0 13527.70 13842.66 577.44 o 7 4 0 815.39 723.26 41.11 o 8 4 0 285.15 257.52 27.75 o 9 4 0 339.14 349.04 34.04 o 10 4 0 3054.10 2953.86 122.00 o 11 4 0 339.44 445.43 44.67 o 12 4 0 547.63 478.33 53.17 o 13 4 0 5.81 27.76 44.72 o 1 5 0 7118.38 7087.01 207.77 o 2 5 0 2216.10 2298.54 70.51 o 3 5 0 22402.44 22031.22 705.73 o 4 5 0 4686.61 4667.45 173.97 o 5 5 0 23027.96 24725.84 1026.83 o 6 5 0 3199.85 3358.30 167.99 o 7 5 0 83.70 90.40 17.76 o 8 5 0 39.76 88.07 24.58 o 9 5 0 531.05 596.61 45.06 o 10 5 0 192.66 228.63 40.59 o 11 5 0 2106.43 2211.41 182.73 o 12 5 0 205.61 302.75 81.80 o 0 6 0 16039.45 17309.20 712.49 o 1 6 0 841.28 984.63 32.88 o 2 6 0 8843.85 8889.38 260.72 o 3 6 0 1648.32 1547.15 63.33 o 4 6 0 12413.43 11284.27 428.47 o 5 6 0 734.46 770.53 52.67 o 6 6 0 4870.22 5265.29 311.45 o 7 6 0 1994.99 2038.24 125.21 o 8 6 0 379.60 374.94 48.39 o 9 6 0 1656.81 1821.97 163.68 o 10 6 0 2025.74 2263.51 235.55 o 11 6 0 178.87 254.92 50.69 o 12 6 0 379.68 459.88 96.06 o 1 7 0 20401.35 22077.80 703.28 o 2 7 0 266.69 224.04 27.03 o 3 7 0 1597.28 1502.12 62.47 o 4 7 0 2456.12 2140.37 86.35 o 5 7 0 4244.84 4418.41 193.66 o 6 7 0 5921.95 6313.13 437.54 o 7 7 0 2707.09 2985.55 254.45 o 8 7 0 195.79 318.04 64.98 o 9 7 0 1389.26 1559.83 189.02 o 10 7 0 312.02 485.51 88.35 o 11 7 0 564.95 676.26 109.27 o 12 7 0 287.70 415.12 80.44 o 0 8 0 24082.38 26266.70 1323.05 o 1 8 0 672.44 935.15 78.43 o 2 8 0 7144.57 7119.30 258.47 o 3 8 0 3265.16 3073.00 117.49 o 4 8 0 252.19 296.22 34.58 o 5 8 0 319.84 352.28 34.70 o 6 8 0 2549.21 2923.52 177.32 o 7 8 0 1827.66 2406.49 246.08 o 8 8 0 3431.63 4038.81 477.96 o 9 8 0 993.55 1454.06 220.13 o 10 8 0 636.54 693.55 145.25 o 11 8 0 211.40 196.19 93.58 o 12 8 0 73.90 198.75 92.23 o 1 9 0 9921.69 10626.84 381.53 o 2 9 0 269.37 308.13 52.44 o 3 9 0 2291.91 2156.69 99.71 o 4 9 0 790.58 646.75 44.67 o 5 9 0 412.59 383.13 37.05 o 6 9 0 1314.31 1469.36 79.92 o 7 9 0 3481.72 4139.69 328.43 o 8 9 0 76.41 324.30 83.90 o 9 9 0 1165.69 1320.62 240.51 o 10 9 0 14.17 83.95 75.50 o 11 9 0 48.95 89.29 122.79 o 0 10 0 3865.81 4055.35 212.51 o 1 10 0 2308.31 2425.42 149.84 o 2 10 0 3764.49 3689.90 195.36 o 3 10 0 0.17 57.14 44.00 o 4 10 0 1024.02 1004.91 74.13 o 5 10 0 129.84 114.73 30.68 o 6 10 0 1764.19 1816.05 95.47 o 7 10 0 166.56 320.06 57.99 o 8 10 0 2027.76 2488.33 314.48 o 9 10 0 103.73 257.61 94.70 o 10 10 0 81.34 266.60 107.35 o 11 10 0 200.44 329.85 130.93 o 1 11 0 1697.35 1828.30 104.63 o 2 11 0 3420.96 3652.89 195.34 o 3 11 0 3534.12 3544.72 158.50 o 4 11 0 822.37 875.36 56.16 o 5 11 0 868.90 676.87 74.74 o 6 11 0 1.02 29.12 31.06 o 7 11 0 1377.63 1695.36 165.36 o 8 11 0 0.90 146.73 88.28 o 9 11 0 140.00 385.76 102.12 o 10 11 0 41.87 169.46 129.08 o 0 12 0 8.38 -40.52 40.52 o 1 12 0 1815.33 1699.18 100.29 o 2 12 0 2800.27 2868.41 157.88 o 3 12 0 149.04 262.44 39.93 o 4 12 0 2103.78 1771.75 91.86 o 5 12 0 235.14 249.50 37.54 o 6 12 0 570.01 481.14 48.14 o 7 12 0 58.07 120.36 47.61 o 8 12 0 339.19 605.95 92.91 o 9 12 0 0.06 77.52 139.68 o 10 12 0 14.94 126.94 252.34 o 1 13 0 242.16 227.99 38.42 o 2 13 0 218.90 308.86 41.75 o 3 13 0 2832.39 3059.17 171.52 o 4 13 0 111.18 178.34 34.91 o 5 13 0 481.02 387.81 43.68 o 6 13 0 15.16 -31.26 49.48 o 7 13 0 357.69 409.05 49.80 o 8 13 0 5.46 -28.24 50.96 o 9 13 0 79.28 145.72 178.66 o 0 14 0 45.62 -8.60 47.28 o 1 14 0 5.45 -36.02 36.02 o 2 14 0 1472.87 1436.31 94.13 o 3 14 0 41.87 117.65 41.39 o 4 14 0 765.90 821.88 71.18 o 5 14 0 15.89 -53.47 53.47 o 6 14 0 98.11 48.62 41.07 o 7 14 0 73.18 94.60 86.26 o 8 14 0 219.31 273.96 174.06 o 1 15 0 206.76 135.98 44.05 o 2 15 0 93.03 157.93 43.66 o 3 15 0 1092.10 1197.56 90.21 o 4 15 0 0.81 -35.83 42.29 o 5 15 0 24.01 -38.57 43.39 o 6 15 0 129.57 99.04 48.22 o 7 15 0 237.12 252.37 143.67 o 0 16 0 71.97 -28.24 57.71 o 1 16 0 68.29 64.72 45.87 o 2 16 0 635.25 647.10 67.72 o 3 16 0 35.23 12.92 46.02 o 4 16 0 121.88 133.72 48.53 o 5 16 0 37.29 7.49 44.59 o 6 16 0 25.26 -8.99 68.15 o 1 17 0 194.99 134.89 49.83 o 2 17 0 12.03 2.21 46.36 o 3 17 0 223.09 254.88 53.80 o 4 17 0 6.74 -38.82 47.94 o 1 0 1 294.50 191.97 8.64 o 2 0 1 19.78 71.93 4.73 o 3 0 1 3146.23 3469.43 81.70 o 4 0 1 5887.41 6175.69 137.34 o 5 0 1 12.44 18.73 5.39 o 6 0 1 19054.33 19155.42 612.42 o 7 0 1 420.52 418.68 31.19 o 8 0 1 250.33 283.28 28.34 o 9 0 1 1834.04 1701.04 77.07 o 10 0 1 878.75 835.19 54.30 o 11 0 1 92.26 70.28 34.25 o 12 0 1 575.30 553.91 52.06 o 13 0 1 57.09 55.89 44.68 o -13 1 1 28.36 65.76 43.14 o -12 1 1 46.66 48.87 38.79 o -11 1 1 427.17 363.14 42.18 o -10 1 1 688.16 623.96 46.14 o -9 1 1 2322.31 2234.12 97.80 o -8 1 1 2198.14 2067.70 89.23 o -7 1 1 5539.77 5593.70 180.17 o -6 1 1 537.42 566.26 23.83 o -5 1 1 1738.39 1783.12 45.11 o -4 1 1 5219.85 5262.01 120.69 o -3 1 1 15267.74 15704.72 345.33 o -2 1 1 1282.56 1329.63 61.21 o -1 1 1 0.77 11.53 6.83 o 0 1 1 512.46 769.71 47.85 o 1 1 1 42.99 60.54 5.56 o 2 1 1 1363.44 1389.17 68.61 o 3 1 1 15521.40 15998.32 392.28 o 4 1 1 4740.46 4789.34 165.85 o 5 1 1 1718.41 1745.82 57.08 o 6 1 1 524.25 563.06 32.65 o 7 1 1 5693.54 5529.14 179.58 o 8 1 1 2392.62 2233.64 89.79 o 9 1 1 2496.57 2451.47 98.80 o 10 1 1 672.55 634.80 46.13 o 11 1 1 403.87 413.12 43.45 o 12 1 1 31.60 29.44 37.68 o 13 1 1 31.79 47.98 42.79 o -13 2 1 80.22 65.49 44.81 o -12 2 1 468.22 419.21 48.27 o -11 2 1 367.36 303.16 40.76 o -10 2 1 235.86 248.32 35.38 o -9 2 1 1306.31 1204.20 62.73 o -8 2 1 318.55 358.53 24.59 o -7 2 1 1392.40 1309.71 52.53 o -6 2 1 4517.75 4573.30 124.00 o -5 2 1 3932.20 3866.22 97.91 o -4 2 1 2524.49 2534.14 61.95 o -3 2 1 2200.03 2099.49 57.20 o -2 2 1 1381.21 1752.29 61.44 o -1 2 1 5031.91 5329.42 159.27 o 0 2 1 328.81 346.55 9.82 o 1 2 1 5537.20 5845.23 151.33 o 2 2 1 1128.40 1624.13 56.99 o 3 2 1 1858.20 1827.65 61.25 o 4 2 1 2505.67 2560.45 82.94 o 5 2 1 3819.91 3740.93 127.69 o 6 2 1 4633.28 4600.16 170.69 o 7 2 1 1613.03 1536.16 63.14 o 8 2 1 310.30 325.74 30.60 o 9 2 1 1413.90 1316.84 64.42 o 10 2 1 201.84 229.66 35.33 o 11 2 1 309.35 306.33 40.63 o 12 2 1 474.63 418.85 47.36 o 13 2 1 87.53 66.26 43.70 o -13 3 1 1.34 58.82 51.18 o -12 3 1 32.99 45.52 38.32 o -11 3 1 824.14 741.45 54.67 o -10 3 1 567.93 494.30 41.99 o -9 3 1 345.49 361.68 34.57 o -8 3 1 2825.29 2691.01 112.12 o -7 3 1 948.67 944.05 48.59 o -6 3 1 160.66 174.19 17.36 o -5 3 1 2597.84 2587.71 82.97 o -4 3 1 4825.26 4947.63 133.09 o -3 3 1 584.82 576.13 38.00 o -2 3 1 3308.54 3329.23 154.86 o -1 3 1 27954.04 28474.70 907.71 o 0 3 1 47.20 8.82 4.39 o 1 3 1 28608.96 27776.41 975.99 o 2 3 1 2819.85 2897.52 91.25 o 3 3 1 532.53 583.36 25.79 o 4 3 1 4277.02 4600.78 140.65 o 5 3 1 2649.05 2604.20 95.73 o 6 3 1 114.94 106.76 21.75 o 7 3 1 981.56 1027.50 49.76 o 8 3 1 2948.71 2931.32 112.51 o 9 3 1 345.63 365.56 34.52 o 10 3 1 470.25 432.99 40.32 o 11 3 1 782.07 754.08 55.08 o 12 3 1 21.37 39.14 37.81 o 13 3 1 6.29 55.63 42.11 o -13 4 1 210.60 231.54 55.91 o -12 4 1 219.76 151.47 42.73 o -11 4 1 216.59 256.99 40.38 o -10 4 1 361.50 389.85 39.63 o -9 4 1 249.93 211.97 30.70 o -8 4 1 164.58 187.41 27.95 o -7 4 1 1446.05 1486.35 58.58 o -6 4 1 303.80 333.41 28.62 o -5 4 1 7314.39 7332.89 235.64 o -4 4 1 4688.01 4862.86 148.22 o -3 4 1 1546.43 1571.26 63.43 o -2 4 1 27707.62 28391.42 904.52 o -1 4 1 5649.73 5648.16 169.44 o 0 4 1 461.12 512.79 19.51 o 1 4 1 5960.12 5901.92 169.45 o 2 4 1 28093.77 28230.62 819.05 o 3 4 1 1592.56 1533.29 74.71 o 4 4 1 4690.77 4995.74 135.34 o 5 4 1 6807.68 7064.17 255.85 o 6 4 1 303.62 342.81 42.63 o 7 4 1 1645.94 1703.58 79.37 o 8 4 1 206.48 253.03 28.30 o 9 4 1 267.07 280.71 40.23 o 10 4 1 340.27 375.42 38.32 o 11 4 1 164.96 255.63 67.53 o 12 4 1 238.37 225.60 56.36 o 13 4 1 224.58 245.12 51.62 o -12 5 1 201.77 249.39 52.33 o -11 5 1 433.90 425.50 56.37 o -10 5 1 438.96 453.73 41.23 o -9 5 1 81.85 113.60 28.29 o -8 5 1 751.23 914.41 66.79 o -7 5 1 28.95 41.91 21.00 o -6 5 1 485.71 564.18 58.83 o -5 5 1 1746.66 1834.03 73.17 o -4 5 1 817.04 783.47 41.05 o -3 5 1 2157.16 2124.60 102.00 o -2 5 1 3229.98 3240.69 101.26 o -1 5 1 8829.65 9056.78 261.26 o 0 5 1 4241.00 4465.18 131.51 o 1 5 1 8620.21 8815.02 261.18 o 2 5 1 3502.00 3514.01 101.66 o 3 5 1 2425.53 2398.07 109.11 o 4 5 1 1036.27 961.04 44.58 o 5 5 1 1546.68 1574.76 67.53 o 6 5 1 446.98 521.29 57.42 o 7 5 1 26.17 44.42 15.22 o 8 5 1 811.14 984.81 117.51 o 9 5 1 73.60 108.12 27.41 o 10 5 1 364.59 394.32 50.69 o 11 5 1 463.04 509.16 73.02 o 12 5 1 246.21 265.82 62.12 o -12 6 1 93.00 201.79 71.54 o -11 6 1 50.87 60.36 36.07 o -10 6 1 252.51 307.90 38.37 o -9 6 1 336.37 342.43 46.79 o -8 6 1 30.03 56.52 18.16 o -7 6 1 186.21 226.61 33.25 o -6 6 1 162.21 196.44 28.14 o -5 6 1 479.22 518.14 33.72 o -4 6 1 586.42 581.91 34.04 o -3 6 1 5698.68 5017.12 227.84 o -2 6 1 872.83 848.48 30.62 o -1 6 1 2359.17 2420.54 65.16 o 0 6 1 2627.23 2674.99 80.48 o 1 6 1 2153.83 2163.08 69.54 o 2 6 1 928.85 846.52 30.43 o 3 6 1 5994.03 5567.93 198.09 o 4 6 1 453.07 475.97 45.33 o 5 6 1 430.14 451.03 55.19 o 6 6 1 132.05 185.98 39.64 o 7 6 1 204.57 245.54 25.70 o 8 6 1 30.35 80.38 32.43 o 9 6 1 282.04 299.40 64.34 o 10 6 1 226.07 289.80 41.30 o 11 6 1 39.48 57.24 44.58 o 12 6 1 104.19 147.96 58.93 o -12 7 1 241.46 427.11 93.25 o -11 7 1 22.58 84.24 68.42 o -10 7 1 432.62 411.02 51.75 o -9 7 1 107.52 149.82 37.67 o -8 7 1 201.22 203.14 47.68 o -7 7 1 678.41 664.75 72.93 o -6 7 1 735.20 917.54 68.96 o -5 7 1 248.53 275.09 35.80 o -4 7 1 2059.42 1935.20 80.17 o -3 7 1 1698.75 1711.89 77.90 o -2 7 1 3042.64 3041.54 116.19 o -1 7 1 1420.21 1514.12 47.92 o 0 7 1 15458.22 16045.04 512.25 o 1 7 1 1474.72 1493.72 69.59 o 2 7 1 3175.69 3222.20 117.90 o 3 7 1 1548.64 1537.32 75.18 o 4 7 1 2203.54 2004.04 97.09 o 5 7 1 199.37 189.13 32.70 o 6 7 1 636.89 806.35 108.87 o 7 7 1 698.93 752.48 148.53 o 8 7 1 220.73 301.31 86.43 o 9 7 1 88.28 196.05 48.09 o 10 7 1 357.75 325.76 63.45 o 11 7 1 20.30 43.48 62.65 o 12 7 1 279.63 334.74 91.19 o -12 8 1 10.20 -67.54 67.54 o -11 8 1 112.08 164.05 75.51 o -10 8 1 155.84 220.32 66.64 o -9 8 1 227.60 269.97 65.58 o -8 8 1 51.93 58.85 34.92 o -7 8 1 57.79 178.90 54.65 o -6 8 1 1300.61 1356.21 111.44 o -5 8 1 800.24 695.65 83.81 o -4 8 1 35.87 15.16 22.42 o -3 8 1 6874.69 6511.71 239.08 o -2 8 1 2274.68 2325.99 89.44 o -1 8 1 2174.91 2214.84 84.37 o 0 8 1 2743.94 2952.25 109.74 o 1 8 1 2184.73 2273.05 86.12 o 2 8 1 2247.45 2239.04 99.81 o 3 8 1 7006.59 6586.59 277.35 o 4 8 1 41.77 12.49 22.19 o 5 8 1 751.71 575.41 60.52 o 6 8 1 1402.48 1407.85 80.31 o 7 8 1 68.82 143.17 49.90 o 8 8 1 70.24 159.08 58.02 o 9 8 1 203.82 284.81 65.86 o 10 8 1 141.18 213.52 72.49 o 11 8 1 99.84 113.58 95.09 o 12 8 1 17.37 -5.53 62.62 o -11 9 1 75.12 163.09 79.36 o -10 9 1 292.03 464.24 86.81 o -9 9 1 29.21 91.70 63.98 o -8 9 1 655.68 682.47 162.26 o -7 9 1 291.08 359.78 71.34 o -6 9 1 251.62 262.47 34.66 o -5 9 1 1298.03 1274.33 80.96 o -4 9 1 1.01 -18.95 18.95 o -3 9 1 444.87 428.58 29.97 o -2 9 1 1766.56 1786.30 72.15 o -1 9 1 1802.73 1944.45 87.66 o 0 9 1 1805.50 1660.03 76.21 o 1 9 1 1668.46 1759.16 79.84 o 2 9 1 1815.87 1764.58 81.27 o 3 9 1 448.89 442.50 33.24 o 4 9 1 2.08 -21.57 21.73 o 5 9 1 1338.07 1127.27 81.48 o 6 9 1 197.12 194.05 37.78 o 7 9 1 316.87 388.76 100.75 o 8 9 1 784.75 866.83 184.53 o 9 9 1 25.24 152.49 78.82 o 10 9 1 256.52 380.42 76.30 o 11 9 1 69.54 86.36 89.38 o -11 10 1 154.48 260.55 116.58 o -10 10 1 94.58 299.81 105.54 o -9 10 1 89.70 242.33 100.62 o -8 10 1 38.21 92.57 111.74 o -7 10 1 676.24 771.41 152.47 o -6 10 1 151.10 218.57 34.92 o -5 10 1 1281.38 946.28 107.70 o -4 10 1 354.00 355.01 36.35 o -3 10 1 222.45 230.57 24.94 o -2 10 1 470.04 528.04 33.04 o -1 10 1 287.69 348.46 28.40 o 0 10 1 82.86 79.93 19.77 o 1 10 1 278.63 302.90 28.56 o 2 10 1 431.49 442.88 36.08 o 3 10 1 236.14 236.03 27.95 o 4 10 1 389.91 390.70 36.86 o 5 10 1 1098.91 840.31 101.25 o 6 10 1 143.46 187.25 33.48 o 7 10 1 754.43 820.54 128.72 o 8 10 1 54.52 182.81 80.06 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