data_2240238 _cell_angle_alpha 90.000 _cell_angle_beta 103.941 _cell_angle_gamma 90.000 _cell_length_a 11.1447 _cell_length_b 29.6936 _cell_length_c 11.8597 _exptl_crystal_F_000 2768.00 _reflns_d_resolution_high 0.8015 _[local]_cod_data_source_file zl2608Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' scan_0m_P21_n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1417.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 422184.31 408998.88 16699.26 o 4 0 0 153566.30 164952.73 6833.40 o 6 0 0 9033.28 7980.36 1662.66 o 8 0 0 199.42 -41.95 695.10 o 10 0 0 26302.31 31263.13 5441.39 o 12 0 0 5004.14 4994.56 1758.37 o 1 1 0 68.76 -4.34 31.38 o 2 1 0 18714.17 18535.02 641.32 o 3 1 0 770.85 658.14 193.99 o 4 1 0 123113.55 132711.52 4205.00 o 5 1 0 3062.08 2533.83 353.43 o 6 1 0 124722.98 125821.76 5372.03 o 7 1 0 22393.25 19043.96 1201.33 o 8 1 0 113751.05 116064.29 5113.07 o 9 1 0 211.01 316.09 591.21 o 10 1 0 40308.13 41468.45 2452.35 o 11 1 0 3427.87 3783.95 1004.27 o 12 1 0 2006.47 550.60 1037.31 o 13 1 0 30952.59 30068.01 2465.92 o 1 2 0 11.46 -38.33 50.00 o 2 2 0 502.72 747.52 126.10 o 3 2 0 3180.55 3074.21 215.15 o 4 2 0 29239.88 29614.48 978.54 o 5 2 0 25831.08 26202.30 1177.05 o 6 2 0 28713.89 26774.79 1387.53 o 7 2 0 42951.86 42823.94 2087.42 o 8 2 0 47900.23 45501.04 2291.44 o 9 2 0 105.43 -212.62 548.47 o 10 2 0 49636.28 52296.94 2748.07 o 11 2 0 14669.15 13585.85 1748.04 o 12 2 0 3272.79 1817.26 1029.26 o 13 2 0 10191.96 13474.73 1741.98 o 1 3 0 1239.48 1154.67 104.81 o 2 3 0 15.11 315.68 153.38 o 3 3 0 138065.31 140500.98 4422.84 o 4 3 0 6857.96 6935.34 361.19 o 5 3 0 222403.00 214957.92 8023.65 o 6 3 0 6040.90 5720.66 578.17 o 7 3 0 103247.50 105988.82 4647.03 o 8 3 0 13635.23 12665.57 1442.26 o 9 3 0 12.84 27.05 582.02 o 10 3 0 37882.11 42289.15 2473.57 o 11 3 0 5996.92 3249.74 968.11 o 12 3 0 16031.18 14989.46 1654.59 o 13 3 0 401.29 1645.54 1288.97 o 0 4 0 26.46 -118.80 118.80 o 1 4 0 147186.66 150397.00 4387.21 o 2 4 0 31.27 -135.92 135.92 o 3 4 0 452153.00 448655.78 13815.99 o 4 4 0 45.79 195.64 175.14 o 5 4 0 227358.45 231418.58 8660.89 o 6 4 0 2271.69 2231.19 424.22 o 7 4 0 11494.03 10574.25 977.61 o 8 4 0 895.31 1891.15 567.04 o 9 4 0 4382.24 3610.85 750.63 o 10 4 0 520.23 1399.14 742.78 o 11 4 0 19230.74 18288.43 2051.21 o 12 4 0 665.75 343.63 982.21 o 13 4 0 32454.98 36872.58 5971.21 o 1 5 0 7695.50 7563.38 512.72 o 2 5 0 2480.04 2480.04 232.68 o 3 5 0 72369.36 70062.69 2142.13 o 4 5 0 994.73 1088.37 243.24 o 5 5 0 201470.80 202451.98 7612.93 o 6 5 0 2119.65 2127.47 362.56 o 7 5 0 59089.64 58023.42 2724.96 o 8 5 0 25262.81 23953.66 1496.20 o 9 5 0 30.82 -360.80 580.49 o 10 5 0 31013.24 30742.43 2010.46 o 11 5 0 4446.84 4259.99 1050.81 o 12 5 0 15360.71 13783.03 1596.01 o 13 5 0 81.93 296.86 1393.08 o 0 6 0 3276.21 3475.84 273.51 o 1 6 0 98.78 201.12 186.85 o 2 6 0 1276.50 1234.73 168.74 o 3 6 0 5897.47 5999.18 546.69 o 4 6 0 223.37 130.34 217.54 o 5 6 0 32698.86 34277.71 1491.88 o 6 6 0 7876.90 8330.24 750.67 o 7 6 0 14384.77 13924.54 1002.64 o 8 6 0 77433.98 81706.03 3743.33 o 9 6 0 424.23 548.54 706.16 o 10 6 0 32442.97 32617.40 2082.73 o 11 6 0 20125.50 17401.91 1585.47 o 12 6 0 8659.68 7309.77 1362.32 o 13 6 0 9228.17 8046.62 1781.44 o 1 7 0 1092.46 1101.13 140.78 o 2 7 0 57955.39 59853.77 1800.62 o 3 7 0 5204.54 5386.81 352.09 o 4 7 0 4772.50 4006.54 405.85 o 5 7 0 7401.03 7882.51 673.86 o 6 7 0 54952.05 55857.91 2318.34 o 7 7 0 10454.82 11643.41 1029.68 o 8 7 0 148090.09 148372.05 6458.50 o 9 7 0 449.12 272.89 619.80 o 10 7 0 50199.03 54006.25 3081.41 o 11 7 0 6811.06 5359.12 1056.07 o 12 7 0 3704.15 6601.80 1925.70 o 13 7 0 25682.87 27603.47 2786.42 o 0 8 0 2008530.25 1846497.88 74946.48 o 1 8 0 108.02 -148.61 148.61 o 2 8 0 623849.06 621490.88 17883.62 o 3 8 0 392.78 358.84 168.99 o 4 8 0 13100.48 12566.99 752.83 o 5 8 0 432.99 805.77 315.16 o 6 8 0 9022.61 10249.96 741.25 o 7 8 0 1737.37 1611.12 673.27 o 8 8 0 365.78 1154.99 600.61 o 9 8 0 662.26 639.04 781.02 o 10 8 0 14160.43 14419.80 1302.59 o 11 8 0 2562.06 1460.11 912.88 o 12 8 0 5781.11 8493.38 1646.39 o 13 8 0 51.43 -22.57 1891.55 o 1 9 0 1595.29 1466.35 217.53 o 2 9 0 31375.83 30872.70 1097.35 o 3 9 0 2.71 -68.96 148.80 o 4 9 0 7163.69 7067.88 484.50 o 5 9 0 1139.30 1091.42 330.30 o 6 9 0 75567.91 73932.09 3143.95 o 7 9 0 16235.52 16248.50 1264.73 o 8 9 0 116710.20 119936.16 5314.03 o 9 9 0 401.07 438.06 935.01 o 10 9 0 31183.89 31746.10 2511.98 o 11 9 0 7653.07 9700.57 1260.40 o 12 9 0 1221.67 2970.75 1420.03 o 13 9 0 26263.92 29079.80 2935.83 o 0 10 0 53.04 257.88 305.80 o 1 10 0 2739.81 2780.58 229.64 o 2 10 0 11118.15 10664.71 458.57 o 3 10 0 1967.77 2132.91 382.01 o 4 10 0 9802.11 10086.99 606.27 o 5 10 0 13644.06 13523.51 943.40 o 6 10 0 8908.00 8715.13 694.44 o 7 10 0 46704.77 48867.53 3467.09 o 8 10 0 49544.35 53322.85 2646.06 o 9 10 0 99.46 -577.15 577.15 o 10 10 0 34627.30 35160.14 2209.18 o 11 10 0 8486.31 10273.90 1555.25 o 12 10 0 2124.14 5372.59 1813.85 o 1 11 0 85.24 42.24 172.96 o 2 11 0 23.54 -50.30 154.28 o 3 11 0 153838.94 150387.00 5624.05 o 4 11 0 20.93 -246.22 246.22 o 5 11 0 224532.50 222027.77 8388.50 o 6 11 0 1104.33 1052.42 545.64 o 7 11 0 109477.62 116567.55 5281.48 o 8 11 0 12360.22 12760.85 1371.96 o 9 11 0 871.09 710.67 818.43 o 10 11 0 24844.12 23097.32 3645.60 o 11 11 0 6996.66 6481.34 1596.41 o 12 11 0 12794.64 10748.78 2174.30 o 0 12 0 1146.41 761.12 301.75 o 1 12 0 73493.23 72926.17 2238.38 o 2 12 0 158.60 174.45 182.27 o 3 12 0 426119.31 411801.84 13848.93 o 4 12 0 2701.08 2667.91 301.85 o 5 12 0 158365.08 161161.84 6173.44 o 6 12 0 3845.77 3674.92 681.56 o 7 12 0 3844.99 5126.02 618.62 o 8 12 0 1092.98 789.76 556.63 o 9 12 0 2926.40 2411.80 686.09 o 10 12 0 70.77 1279.79 882.36 o 11 12 0 15254.28 14719.96 4012.39 o 12 12 0 473.49 -806.51 1060.97 o 1 13 0 7375.66 7476.08 709.13 o 2 13 0 944.44 782.17 297.68 o 3 13 0 109424.88 111982.69 4282.48 o 4 13 0 3530.50 3084.60 411.58 o 5 13 0 128410.50 128610.45 4959.57 o 6 13 0 261.38 -145.61 345.46 o 7 13 0 46029.25 45094.80 2031.37 o 8 13 0 11684.87 10423.08 963.46 o 9 13 0 929.19 894.21 640.21 o 10 13 0 19863.75 20284.95 2835.75 o 11 13 0 3969.95 4168.73 1212.86 o 12 13 0 10957.85 11914.59 1718.86 o 0 14 0 5075.69 5483.54 645.29 o 1 14 0 34.56 -200.97 200.97 o 2 14 0 261.07 305.39 261.30 o 3 14 0 8163.30 7956.59 583.65 o 4 14 0 771.02 390.93 357.67 o 5 14 0 30255.80 29542.74 1463.40 o 6 14 0 1802.80 1697.60 366.44 o 7 14 0 21382.63 22862.37 1841.58 o 8 14 0 44315.02 46620.17 2466.94 o 9 14 0 287.83 -549.88 686.23 o 10 14 0 25123.09 27194.02 2217.72 o 11 14 0 14033.84 11342.52 1533.34 o 12 14 0 10189.87 8327.27 1807.47 o 1 15 0 4273.18 4013.31 469.72 o 2 15 0 49956.77 48573.46 1977.28 o 3 15 0 7733.53 8270.52 544.28 o 4 15 0 6508.47 6471.10 536.97 o 5 15 0 2226.33 2553.50 349.85 o 6 15 0 27889.74 29423.09 1402.38 o 7 15 0 7398.40 8292.81 1515.75 o 8 15 0 124758.70 124747.74 9581.14 o 9 15 0 265.72 1178.29 774.70 o 10 15 0 41527.79 40632.66 4051.22 o 11 15 0 4782.39 3150.32 1356.99 o 12 15 0 5553.16 7643.15 1488.49 o 0 16 0 678143.31 715321.06 34319.97 o 1 16 0 1650.62 1812.73 339.82 o 2 16 0 319425.59 323258.69 12014.87 o 3 16 0 2585.91 2498.08 347.59 o 4 16 0 1424.16 946.82 446.46 o 5 16 0 425.20 575.60 406.61 o 6 16 0 4666.76 5257.70 935.90 o 7 16 0 1270.68 530.99 616.04 o 8 16 0 33.03 448.62 744.41 o 9 16 0 3320.68 1715.65 1097.86 o 10 16 0 8795.36 9009.73 1962.81 o 11 16 0 2553.52 2157.26 1060.24 o 12 16 0 4411.40 1129.65 1194.25 o 1 17 0 3052.33 2033.13 598.18 o 2 17 0 4043.21 3377.82 351.84 o 3 17 0 112.11 345.09 255.66 o 4 17 0 1022.96 1668.82 345.61 o 5 17 0 745.37 874.20 665.56 o 6 17 0 55073.38 53293.78 2585.94 o 7 17 0 6373.11 5736.39 1323.33 o 8 17 0 80481.89 83868.19 4589.34 o 9 17 0 37.08 402.06 1058.44 o 10 17 0 18805.17 17774.86 1814.44 o 11 17 0 9668.09 13505.36 2856.18 o 0 18 0 266.39 772.64 455.53 o 1 18 0 3677.53 4436.35 525.96 o 2 18 0 10172.54 10992.35 652.80 o 3 18 0 21.92 245.50 266.74 o 4 18 0 194.61 730.90 303.25 o 5 18 0 3243.16 3095.53 420.75 o 6 18 0 7194.18 6442.23 827.61 o 7 18 0 12891.66 11084.52 1243.83 o 8 18 0 42498.38 42595.45 2862.87 o 9 18 0 123.41 1288.11 2017.26 o 10 18 0 19561.46 19248.71 4215.16 o 11 18 0 6992.50 5210.85 1894.66 o 1 19 0 364.41 616.93 392.06 o 2 19 0 325.53 735.49 260.07 o 3 19 0 48326.56 46971.18 3004.36 o 4 19 0 3867.05 2474.25 456.93 o 5 19 0 141985.95 138801.88 7018.98 o 6 19 0 1928.24 1725.21 809.05 o 7 19 0 60066.13 59672.19 3511.90 o 8 19 0 13562.84 12473.89 2577.03 o 9 19 0 1950.96 2959.34 1008.06 o 10 19 0 14588.35 10686.92 1491.80 o 11 19 0 3828.67 1867.99 1170.13 o 0 20 0 1255.08 1989.36 1470.97 o 1 20 0 56047.05 60127.51 3191.59 o 2 20 0 20.18 -248.46 257.27 o 3 20 0 205851.89 211321.62 7996.12 o 4 20 0 5300.00 5197.63 571.37 o 5 20 0 96129.02 95478.23 5042.28 o 6 20 0 7922.75 7588.55 1098.26 o 7 20 0 5429.56 4966.44 1058.84 o 8 20 0 4847.69 3523.15 1004.80 o 9 20 0 2290.65 1532.60 973.16 o 10 20 0 32.57 -494.29 1061.34 o 11 20 0 14158.75 12842.68 3508.74 o 1 21 0 9093.51 8588.01 845.07 o 2 21 0 2237.51 2010.18 425.52 o 3 21 0 50705.53 53470.36 2232.78 o 4 21 0 2872.16 2740.59 675.51 o 5 21 0 74938.81 74424.08 4121.68 o 6 21 0 392.52 478.93 773.13 o 7 21 0 13507.62 11312.46 2048.02 o 8 21 0 3868.18 3618.31 1029.15 o 9 21 0 799.68 184.20 913.55 o 10 21 0 14872.70 15000.25 1787.60 o 11 21 0 3392.79 3044.67 1258.44 o 0 22 0 14896.21 14138.40 4630.42 o 1 22 0 931.57 819.27 450.65 o 2 22 0 62.41 295.30 301.42 o 3 22 0 9793.64 8399.19 829.89 o 4 22 0 1940.55 1756.57 750.28 o 5 22 0 19750.60 19755.78 2048.99 o 6 22 0 564.93 1173.80 1020.35 o 7 22 0 17397.60 18260.88 1728.93 o 8 22 0 15246.22 15589.04 1937.90 o 9 22 0 93.10 -853.11 853.11 o 10 22 0 23966.59 26409.52 4617.24 o 1 23 0 6976.72 6189.53 1202.10 o 2 23 0 37128.57 37783.45 3541.19 o 3 23 0 6317.16 6959.66 671.87 o 4 23 0 26314.58 25797.85 1921.02 o 5 23 0 1089.35 257.30 991.17 o 6 23 0 19064.28 18246.67 2247.40 o 7 23 0 3357.99 3236.43 1865.93 o 8 23 0 58202.86 58377.93 3597.35 o 9 23 0 1068.04 2578.61 1125.56 o 10 23 0 29320.87 32947.47 2838.36 o 0 24 0 479002.56 464039.41 62709.65 o 1 24 0 197.13 -2.71 621.88 o 2 24 0 213798.38 213287.58 9064.59 o 3 24 0 6497.59 7600.85 1351.27 o 4 24 0 7990.17 5623.56 976.43 o 5 24 0 65.12 169.02 743.64 o 6 24 0 1461.71 1153.64 871.75 o 7 24 0 388.72 613.37 909.03 o 8 24 0 617.04 881.15 1004.59 o 9 24 0 5707.28 5505.68 1364.89 o 10 24 0 7179.21 4062.02 1325.44 o 1 25 0 2564.93 2025.95 712.92 o 2 25 0 5208.98 4955.25 591.91 o 3 25 0 756.71 895.35 718.75 o 4 25 0 2826.55 3719.58 931.05 o 5 25 0 38.27 282.00 800.96 o 6 25 0 22420.03 19548.47 1823.09 o 7 25 0 2727.08 2184.82 1024.34 o 8 25 0 41328.80 40333.12 2962.78 o 9 25 0 8.79 1170.51 1179.89 o 0 26 0 2049.20 2335.37 1067.28 o 1 26 0 1105.24 1247.69 728.37 o 2 26 0 2134.41 2202.84 502.37 o 3 26 0 1871.84 1999.82 798.35 o 4 26 0 413.62 892.41 774.99 o 5 26 0 1440.35 2316.32 924.21 o 6 26 0 2267.95 3194.62 1073.05 o 7 26 0 4536.29 4749.31 1215.75 o 8 26 0 29338.46 30793.13 3210.00 o 9 26 0 1061.56 2179.39 1253.07 o 1 27 0 1017.40 1627.88 807.71 o 2 27 0 2118.00 1608.17 800.39 o 3 27 0 16925.38 17800.71 1602.63 o 4 27 0 2418.77 1574.02 847.52 o 5 27 0 77613.77 77521.84 4513.46 o 6 27 0 2630.63 2736.05 1078.05 o 7 27 0 31492.06 34346.61 2688.97 o 8 27 0 7823.17 9742.93 1571.65 o 9 27 0 1661.88 4768.06 1339.02 o 0 28 0 346.17 3782.88 1154.75 o 1 28 0 30126.15 31011.42 1887.96 o 2 28 0 44.67 -738.94 738.94 o 3 28 0 72372.72 76157.74 4341.95 o 4 28 0 6291.23 6729.59 1557.43 o 5 28 0 51702.15 50850.17 3371.16 o 6 28 0 6423.85 6758.76 1819.45 o 7 28 0 3231.20 3686.41 1253.57 o 8 28 0 4674.56 2844.97 1275.99 o 1 29 0 8029.87 7491.60 1163.38 o 2 29 0 1016.36 2653.36 957.80 o 3 29 0 25138.49 23354.29 1976.64 o 4 29 0 2195.43 3066.23 1512.08 o 5 29 0 24604.55 24489.61 2187.35 o 6 29 0 79.50 -603.80 1388.93 o 7 29 0 3510.16 2127.33 1185.95 o 8 29 0 2437.93 2036.63 1573.06 o 0 30 0 5543.33 4127.10 1452.09 o 1 30 0 672.98 158.61 876.33 o 2 30 0 1213.55 1208.98 921.27 o 3 30 0 2168.67 2592.24 956.90 o 4 30 0 1061.56 1504.95 958.98 o 5 30 0 11913.19 12459.82 3048.24 o 6 30 0 576.65 1682.71 1159.39 o 7 30 0 5779.35 4041.52 1699.27 o 1 31 0 8526.46 7642.62 2216.73 o 2 31 0 17386.41 18043.98 1769.26 o 3 31 0 3464.75 2334.20 1032.69 o 4 31 0 13083.96 13104.81 1609.67 o 5 31 0 1269.05 2990.02 1192.49 o 6 31 0 8792.96 7546.58 1870.81 o 7 31 0 812.93 1168.41 3086.58 o 0 32 0 241608.91 251497.83 20655.01 o 1 32 0 502.37 -252.37 981.66 o 2 32 0 79831.79 83250.34 4837.43 o 3 32 0 2779.46 3024.61 1151.09 o 4 32 0 7109.03 7904.53 1543.70 o 5 32 0 42.60 1343.27 1382.86 o 6 32 0 488.60 759.98 1829.06 o 1 33 0 1505.68 755.56 1146.04 o 2 33 0 812.41 1461.74 1066.08 o 3 33 0 1332.14 3307.07 2008.49 o 4 33 0 639.79 3072.05 1890.04 o 5 33 0 2.08 1600.06 1859.51 o 6 33 0 15083.32 16715.67 2897.79 o 0 34 0 2511.52 1219.49 1585.33 o 1 34 0 561.06 -1045.53 1059.61 o 2 34 0 1415.50 1301.82 1132.77 o 3 34 0 2161.07 2033.95 1595.71 o 4 34 0 2545.41 5414.55 1773.46 o 5 34 0 563.16 4293.04 1712.44 o 1 35 0 639.44 106.70 1524.23 o 2 35 0 1955.74 6142.99 2012.10 o 3 35 0 13310.00 14762.54 2653.60 o 4 35 0 1594.82 2715.52 1640.88 o 1 36 0 9930.81 6800.76 2073.77 o 2 36 0 138.12 -945.00 1615.65 o 3 36 0 34619.42 34420.34 4258.66 o -13 0 1 11440.96 15279.46 3347.26 o -11 0 1 38103.21 41550.04 4314.04 o -9 0 1 14318.59 21174.81 4225.62 o -7 0 1 613.75 -537.61 537.61 o -5 0 1 99036.74 100708.60 5013.22 o -3 0 1 1297000.88 1287227.62 59908.64 o 1 0 1 698707.00 737478.06 30005.45 o 3 0 1 41534.00 43686.45 1924.90 o 5 0 1 83809.45 77209.23 3926.81 o 7 0 1 8778.53 7923.30 1494.64 o 9 0 1 640.76 68.68 909.30 o 11 0 1 4620.95 6226.25 1600.91 o 13 0 1 10294.60 11800.79 2470.26 o -13 1 1 1116.29 1982.54 1223.39 o -12 1 1 927.35 1903.49 1016.97 o -11 1 1 18475.93 19043.68 2058.88 o -10 1 1 11218.12 11893.82 1492.49 o -9 1 1 48731.30 48736.19 2501.08 o -8 1 1 24060.72 23375.57 1476.03 o -7 1 1 5975.09 4938.43 609.90 o -6 1 1 7915.71 8308.35 685.19 o -5 1 1 59200.46 60285.24 2408.04 o -4 1 1 970.60 800.65 186.81 o -3 1 1 383474.56 379256.78 11795.49 o -2 1 1 50.02 -131.06 131.06 o -1 1 1 28813.84 30833.96 1879.58 o 0 1 1 99.77 -23.63 23.63 o 1 1 1 8866.36 8841.68 333.71 o 2 1 1 10.50 -3.60 133.14 o 3 1 1 20036.26 20008.19 742.43 o 4 1 1 4858.24 5376.56 316.31 o 5 1 1 93884.76 89366.62 3464.55 o 6 1 1 478.35 1031.43 402.95 o 7 1 1 240244.61 242567.41 10210.39 o 8 1 1 474.74 435.33 544.79 o 9 1 1 44844.49 47050.75 2675.42 o 10 1 1 15028.52 16695.26 1635.84 o 11 1 1 1782.31 2048.66 949.77 o 12 1 1 25233.99 25948.96 2117.92 o 13 1 1 271.55 -293.78 1288.29 o -13 2 1 3253.45 3923.48 1328.35 o -12 2 1 6084.63 6452.01 1185.35 o -11 2 1 35177.22 35957.67 2301.57 o -10 2 1 2637.26 3069.51 1222.73 o -9 2 1 39347.04 41098.23 2262.46 o -8 2 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