data_2239269 _cell_angle_alpha 90.000 _cell_angle_beta 95.000 _cell_angle_gamma 90.000 _cell_length_a 10.2233 _cell_length_b 16.6581 _cell_length_c 11.7146 _exptl_crystal_F_000 1036.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file rz5109Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091007a in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.66 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 1 -19 0 1664.26 1576.40 91.25 o 2 -19 0 575.05 589.78 58.20 o 3 -19 0 747.11 704.31 57.90 o 0 -18 0 1305.82 1266.34 94.00 o 1 -18 0 207.73 235.54 46.49 o 2 -18 0 498.97 470.87 54.29 o 3 -18 0 341.19 306.88 50.78 o 4 -18 0 215.74 201.90 49.30 o 5 -18 0 742.28 753.06 61.61 o 1 -17 0 557.33 529.98 49.05 o 2 -17 0 5.75 -2.76 35.85 o 3 -17 0 236.22 224.10 43.21 o 4 -17 0 38.43 15.46 43.43 o 5 -17 0 273.18 221.22 47.39 o 6 -17 0 352.71 289.32 54.80 o 0 -16 0 1018.17 1065.00 65.91 o 1 -16 0 144.62 127.41 41.18 o 2 -16 0 261.56 191.36 45.72 o 3 -16 0 695.82 598.00 45.79 o 4 -16 0 805.30 759.34 69.78 o 5 -16 0 528.55 413.87 46.72 o 6 -16 0 231.47 202.49 51.39 o 7 -16 0 726.17 667.45 83.28 o 1 -15 0 4103.51 4010.53 86.02 o 2 -15 0 1007.61 909.09 52.88 o 3 -15 0 1891.14 1826.93 55.65 o 4 -15 0 1250.54 1163.78 71.85 o 5 -15 0 566.30 491.10 42.19 o 6 -15 0 1289.45 1243.50 71.55 o 7 -15 0 156.44 207.69 83.52 o 0 -14 0 9467.80 9139.03 136.13 o 1 -14 0 726.41 723.86 41.67 o 2 -14 0 5209.72 4939.36 84.02 o 3 -14 0 3196.70 3040.35 64.13 o 4 -14 0 1455.59 1447.77 53.50 o 5 -14 0 3225.63 3073.38 76.26 o 6 -14 0 210.96 212.00 45.79 o 7 -14 0 1622.26 1512.18 105.96 o 8 -14 0 904.94 975.12 84.02 o 1 -13 0 5795.47 5765.99 83.76 o 2 -13 0 3081.70 2876.13 58.21 o 3 -13 0 4452.35 4264.47 70.06 o 4 -13 0 6290.88 6019.04 174.78 o 5 -13 0 1354.44 1153.59 43.40 o 6 -13 0 4190.99 3968.88 352.92 o 7 -13 0 177.89 227.89 77.79 o 8 -13 0 2016.71 1875.45 113.44 o 9 -13 0 999.17 1055.16 102.22 o 0 -12 0 2023.49 1862.85 65.21 o 1 -12 0 1241.44 1252.28 44.36 o 2 -12 0 3593.76 3525.76 63.45 o 3 -12 0 4140.26 4040.48 90.29 o 4 -12 0 1575.76 1380.37 55.85 o 5 -12 0 3784.54 3561.71 145.17 o 6 -12 0 426.11 328.32 75.92 o 7 -12 0 2268.66 2024.30 96.24 o 8 -12 0 776.12 826.77 91.00 o 9 -12 0 768.19 722.80 76.79 o 1 -11 0 2192.34 2183.67 44.55 o 2 -11 0 2686.48 2524.07 52.64 o 3 -11 0 2265.44 2239.09 50.66 o 4 -11 0 2730.09 2673.70 73.20 o 5 -11 0 242.27 197.76 30.52 o 6 -11 0 2079.49 2069.04 85.27 o 7 -11 0 1141.99 980.36 74.30 o 8 -11 0 934.26 876.64 75.80 o 9 -11 0 700.30 703.11 92.50 o 10 -11 0 354.06 386.71 91.75 o 0 -10 0 1061.85 919.97 48.11 o 1 -10 0 974.81 907.53 31.03 o 2 -10 0 660.64 702.77 45.23 o 3 -10 0 921.53 844.44 34.79 o 4 -10 0 175.72 213.14 31.17 o 5 -10 0 114.39 65.51 31.40 o 6 -10 0 1234.73 1277.44 60.96 o 7 -10 0 2171.95 1945.01 89.51 o 8 -10 0 173.92 138.88 55.10 o 9 -10 0 859.25 793.61 75.05 o 10 -10 0 87.29 79.29 61.33 o 1 -9 0 3977.72 4249.11 51.36 o 2 -9 0 2182.89 2171.85 42.15 o 3 -9 0 3390.76 3411.94 65.14 o 4 -9 0 2989.11 3080.40 93.16 o 5 -9 0 1882.75 1794.00 60.22 o 6 -9 0 4026.57 3904.16 337.96 o 7 -9 0 433.64 368.76 56.10 o 8 -9 0 3554.11 3139.04 116.44 o 9 -9 0 287.22 226.64 57.35 o 10 -9 0 290.07 221.40 80.03 o 0 -8 0 18896.15 18966.24 261.55 o 1 -8 0 1635.34 1541.36 32.34 o 2 -8 0 14270.54 14011.26 395.27 o 3 -8 0 16306.33 16725.80 647.06 o 4 -8 0 1708.06 1652.55 38.21 o 5 -8 0 7229.71 7037.51 324.21 o 6 -8 0 102.98 89.88 33.91 o 7 -8 0 6107.18 5590.44 128.15 o 8 -8 0 1471.24 1350.86 89.01 o 9 -8 0 1994.73 1853.01 101.23 o 10 -8 0 918.27 861.93 75.80 o 11 -8 0 165.71 189.74 63.33 o 1 -7 0 57377.01 56935.80 255.17 o 2 -7 0 7175.29 6879.78 169.47 o 3 -7 0 14863.63 14635.24 346.92 o 4 -7 0 20707.19 19918.40 765.22 o 5 -7 0 1893.83 1857.35 55.34 o 6 -7 0 8877.06 8897.62 767.06 o 7 -7 0 1476.52 1440.62 81.28 o 8 -7 0 3336.15 3113.36 108.71 o 9 -7 0 3366.69 3225.31 117.18 o 10 -7 0 906.88 970.14 88.76 o 11 -7 0 865.88 856.19 93.00 o 0 -6 0 40780.42 41599.45 334.72 o 1 -6 0 5797.18 5946.06 67.86 o 2 -6 0 44171.23 45022.21 1328.78 o 3 -6 0 28277.23 28520.63 614.71 o 4 -6 0 5465.18 5137.04 148.48 o 5 -6 0 19294.84 18694.52 332.65 o 6 -6 0 1249.30 1226.98 103.97 o 7 -6 0 11083.11 10685.96 172.29 o 8 -6 0 3837.87 3871.85 80.93 o 9 -6 0 2692.55 2720.53 153.34 o 10 -6 0 2330.17 2331.22 111.95 o 11 -6 0 734.87 608.86 69.56 o 1 -5 0 10726.08 10388.72 208.22 o 2 -5 0 13950.48 14403.49 373.98 o 3 -5 0 12412.88 12030.21 328.07 o 4 -5 0 26034.98 26132.86 749.16 o 5 -5 0 3816.93 3720.31 161.81 o 6 -5 0 11687.41 11755.53 628.18 o 7 -5 0 3049.55 2739.12 85.52 o 8 -5 0 3382.51 3299.61 106.96 o 9 -5 0 3246.73 3274.68 77.02 o 10 -5 0 1499.62 1404.34 62.02 o 11 -5 0 797.36 887.79 61.91 o 0 -4 0 11879.15 12396.34 146.36 o 1 -4 0 4600.96 4854.84 111.40 o 2 -4 0 9707.03 10084.49 355.29 o 3 -4 0 7230.70 7279.15 274.68 o 4 -4 0 4176.91 4360.62 201.07 o 5 -4 0 3224.01 3372.26 233.12 o 6 -4 0 1622.52 1649.20 116.93 o 7 -4 0 666.97 642.02 62.83 o 8 -4 0 1463.33 1294.51 67.82 o 9 -4 0 993.12 889.69 46.01 o 10 -4 0 667.73 711.46 57.69 o 11 -4 0 662.69 699.87 61.07 o 1 -3 0 25840.92 28065.27 700.13 o 2 -3 0 1365.93 1445.82 46.30 o 3 -3 0 3196.52 3338.23 92.02 o 4 -3 0 1160.14 1309.65 81.03 o 5 -3 0 4737.39 4612.66 174.53 o 6 -3 0 3706.08 4127.07 267.03 o 7 -3 0 1412.81 1241.16 70.06 o 8 -3 0 267.88 192.73 59.84 o 9 -3 0 147.76 85.99 45.44 o 10 -3 0 808.25 782.65 48.31 o 11 -3 0 635.70 553.05 51.73 o 0 -2 0 17535.50 19266.99 740.38 o 1 -2 0 4739.96 5334.90 140.16 o 2 -2 0 16453.11 17629.96 506.14 o 3 -2 0 6155.16 6473.95 431.84 o 4 -2 0 11753.51 12249.23 1213.61 o 5 -2 0 21655.65 22122.54 1601.43 o 6 -2 0 2393.21 2606.50 209.81 o 7 -2 0 6132.46 5642.55 106.71 o 8 -2 0 776.05 700.36 65.57 o 9 -2 0 1098.43 976.50 51.73 o 10 -2 0 1076.64 983.47 59.80 o 11 -2 0 339.31 309.26 54.51 o 12 -2 0 922.69 936.23 91.25 o 1 -1 0 85154.00 82555.24 7732.04 o 2 -1 0 19211.12 20571.57 1081.96 o 3 -1 0 16531.83 17321.59 967.64 o 4 -1 0 42745.21 44749.55 1851.14 o 5 -1 0 675.97 707.74 22.19 o 6 -1 0 29135.63 27941.47 244.34 o 7 -1 0 3652.61 3335.26 81.53 o 8 -1 0 5072.14 4677.90 101.73 o 9 -1 0 1269.33 1202.54 53.24 o 10 -1 0 751.75 778.75 57.65 o 11 -1 0 1332.24 1316.78 64.70 o 12 -1 0 295.66 260.67 56.71 o 1 0 0 4724.61 5224.17 53.36 o 2 0 0 110660.32 101687.53 631.05 o 3 0 0 34192.59 34335.24 240.85 o 4 0 0 9286.12 10053.16 113.94 o 5 0 0 50742.88 53704.06 374.99 o 6 0 0 5011.60 4589.14 92.75 o 7 0 0 10715.95 10952.49 147.10 o 8 0 0 4157.21 4059.06 102.47 o 9 0 0 2155.58 2135.92 63.03 o 10 0 0 2462.44 2446.16 70.02 o 11 0 0 57.27 33.51 43.66 o 12 0 0 424.86 427.68 60.19 o 1 1 0 93891.17 91666.28 749.48 o 2 1 0 18047.56 19422.42 150.34 o 3 1 0 17752.21 18226.14 150.34 o 4 1 0 41502.50 42223.74 295.70 o 5 1 0 900.13 935.98 46.62 o 6 1 0 28530.33 30237.29 259.55 o 7 1 0 4857.46 4796.58 95.99 o 8 1 0 6200.21 6285.57 122.67 o 9 1 0 1575.03 1571.24 61.19 o 10 1 0 890.62 904.40 91.88 o 11 1 0 1341.40 1270.28 95.24 o 12 1 0 322.18 258.55 86.02 o 2 2 0 15391.73 17168.00 144.36 o 3 2 0 5149.76 5115.67 86.49 o 4 2 0 12478.54 12595.65 420.62 o 5 2 0 21610.90 14192.02 6582.64 o 6 2 0 1703.53 1723.36 61.33 o 7 2 0 5138.70 5393.22 106.21 o 8 2 0 495.73 382.72 56.35 o 9 2 0 1005.11 921.00 60.84 o 10 2 0 1233.28 1094.77 56.55 o 11 2 0 573.80 505.23 55.59 o 12 2 0 605.24 562.98 76.05 o 3 3 0 3351.67 3580.60 61.83 o 4 3 0 1730.68 1802.41 47.13 o 5 3 0 3709.97 3591.24 67.44 o 6 3 0 3358.63 3634.21 81.53 o 7 3 0 1199.07 1103.03 59.34 o 8 3 0 271.92 221.40 54.35 o 9 3 0 75.64 18.30 45.38 o 10 3 0 639.18 632.87 55.35 o 11 3 0 502.16 374.74 68.07 o 0 4 0 10685.48 10964.46 102.22 o 1 4 0 3781.15 3851.62 53.61 o 3 4 0 6151.93 7470.37 104.72 o 4 4 0 3980.18 4292.68 77.29 o 5 4 0 3191.69 3076.75 131.82 o 6 4 0 1769.32 1700.64 70.93 o 7 4 0 698.05 721.31 54.60 o 8 4 0 1311.05 1165.82 49.59 o 9 4 0 749.43 699.92 71.06 o 10 4 0 706.26 911.54 94.25 o 11 4 0 490.23 389.95 88.51 o 1 5 0 8232.79 7971.77 84.02 o 4 5 0 26056.16 29583.30 251.32 o 5 5 0 3304.88 3004.23 132.15 o 6 5 0 10679.47 10754.32 432.21 o 7 5 0 3105.73 3188.41 84.27 o 8 5 0 3900.88 3927.36 191.61 o 9 5 0 3207.23 3207.70 75.22 o 10 5 0 1008.70 844.97 78.54 o 11 5 0 725.78 740.01 78.54 o 0 6 0 44871.47 42132.73 305.68 o 1 6 0 6513.51 6901.91 79.79 o 2 6 0 41767.93 43159.22 307.92 o 4 6 0 4175.86 5068.34 106.21 o 5 6 0 21085.74 20901.19 201.21 o 6 6 0 1550.56 1429.38 59.85 o 7 6 0 10271.24 10638.21 410.27 o 8 6 0 3915.31 4000.57 168.30 o 9 6 0 2132.51 1958.97 98.24 o 10 6 0 1939.85 1703.41 97.74 o 11 6 0 656.97 566.72 75.80 o 1 7 0 57174.25 55632.12 364.77 o 2 7 0 7468.66 7137.27 96.74 o 3 7 0 13340.33 13276.73 154.08 o 4 7 0 23016.79 23853.98 238.36 o 5 7 0 1460.99 1564.70 100.73 o 6 7 0 9928.50 9659.08 392.59 o 7 7 0 1676.99 1753.29 60.25 o 8 7 0 3182.36 3262.46 115.19 o 9 7 0 3578.94 3611.52 136.63 o 10 7 0 690.17 702.61 75.55 o 11 7 0 493.96 562.24 77.54 o 0 8 0 19051.14 18695.88 148.85 o 1 8 0 893.21 736.02 33.66 o 2 8 0 15561.71 16384.11 162.06 o 3 8 0 14668.47 15821.12 175.53 o 4 8 0 897.33 909.80 51.86 o 5 8 0 5292.47 5946.42 671.94 o 6 8 0 219.55 303.95 97.61 o 7 8 0 6129.75 6409.23 154.58 o 8 8 0 1773.33 1674.24 103.72 o 9 8 0 2084.05 2037.26 100.48 o 10 8 0 856.74 868.91 97.49 o 11 8 0 137.03 148.85 68.32 o 1 9 0 3882.48 3944.37 64.83 o 2 9 0 1542.84 1609.91 55.10 o 3 9 0 2930.36 3060.50 78.79 o 4 9 0 3168.62 3479.63 93.25 o 5 9 0 1344.24 1408.93 99.23 o 6 9 0 3866.03 4402.67 416.00 o 7 9 0 250.60 241.35 54.35 o 8 9 0 3306.10 3031.33 112.70 o 9 9 0 339.67 310.41 82.28 o 10 9 0 253.61 183.51 85.02 o 0 10 0 1396.46 1230.93 36.15 o 1 10 0 928.64 806.83 36.15 o 2 10 0 755.60 735.77 46.87 o 3 10 0 861.68 883.62 54.35 o 4 10 0 369.20 402.42 53.85 o 5 10 0 132.18 115.94 55.85 o 6 10 0 1077.97 1140.43 70.56 o 7 10 0 2064.08 2248.94 105.96 o 8 10 0 145.77 131.65 57.84 o 9 10 0 705.12 745.74 80.53 o 10 10 0 99.44 54.10 86.77 o 1 11 0 3004.67 2726.90 58.09 o 2 11 0 2635.47 2584.54 68.57 o 3 11 0 2484.01 2528.19 75.80 o 4 11 0 3066.26 3405.82 98.48 o 5 11 0 440.05 462.01 54.35 o 6 11 0 2456.32 2583.79 107.46 o 7 11 0 1180.83 1198.77 95.24 o 8 11 0 657.37 731.53 92.50 o 9 11 0 793.35 913.29 103.22 o 10 11 0 385.74 401.17 97.49 o 3 12 0 3815.01 4125.63 98.48 o 4 12 0 1899.05 1821.09 85.77 o 5 12 0 3909.09 4212.40 120.18 o 6 12 0 594.60 559.49 77.54 o 7 12 0 2281.34 2784.50 121.67 o 8 12 0 906.82 942.21 98.98 o 9 12 0 770.67 858.44 105.22 o 5 13 0 1273.44 1291.77 81.28 o 6 13 0 4612.42 4946.17 139.62 o 7 13 0 221.56 197.97 58.09 o 8 13 0 1708.90 1803.64 101.98 o 9 13 0 727.82 775.41 104.47 o 7 14 0 1717.95 1847.52 111.70 o 8 14 0 810.92 816.05 100.73 o -3 -19 1 566.39 576.73 47.74 o -2 -19 1 715.37 640.61 61.96 o -1 -19 1 940.57 920.84 90.76 o 0 -19 1 275.55 274.91 72.18 o 1 -19 1 838.30 836.75 58.11 o 2 -19 1 583.97 562.36 54.91 o 3 -19 1 585.58 565.96 69.29 o -5 -18 1 612.55 563.68 56.10 o -4 -18 1 1025.95 1038.92 59.20 o -3 -18 1 265.72 280.70 42.00 o -2 -18 1 1132.63 1093.56 53.75 o -1 -18 1 288.81 335.34 62.49 o 0 -18 1 1560.05 1524.83 73.69 o 1 -18 1 1095.66 1118.76 62.92 o 2 -18 1 988.55 1054.05 67.14 o 3 -18 1 1258.84 1162.43 70.92 o 4 -18 1 587.33 545.48 50.78 o -6 -17 1 1043.50 1107.91 75.03 o -5 -17 1 1250.12 1267.46 55.96 o -4 -17 1 12.65 5.96 35.54 o -3 -17 1 1592.76 1630.04 64.01 o -2 -17 1 584.55 588.87 52.79 o -1 -17 1 1759.80 1704.02 62.04 o 0 -17 1 1783.85 1698.06 73.20 o 1 -17 1 963.19 960.89 58.79 o 2 -17 1 1178.33 1067.75 66.32 o 3 -17 1 282.39 261.52 43.04 o 4 -17 1 931.03 860.18 55.37 o 5 -17 1 209.00 157.48 40.98 o 6 -17 1 794.34 719.32 63.86 o -7 -16 1 967.66 841.98 84.52 o -6 -16 1 606.07 584.28 63.77 o -5 -16 1 221.26 188.29 38.98 o -4 -16 1 2968.66 2799.75 69.80 o -3 -16 1 1004.77 904.36 53.43 o -2 -16 1 1991.92 2046.93 101.91 o -1 -16 1 1681.38 1715.97 57.57 o 0 -16 1 1740.38 1757.96 69.22 o 1 -16 1 1655.23 1610.16 68.40 o 2 -16 1 180.90 178.74 45.63 o 3 -16 1 473.26 440.07 43.31 o 4 -16 1 192.01 134.27 34.77 o 5 -16 1 500.36 451.55 44.57 o 6 -16 1 778.14 736.88 61.20 o -7 -15 1 251.32 221.40 64.08 o -6 -15 1 644.40 622.28 55.60 o -5 -15 1 1058.78 1010.34 51.78 o -4 -15 1 641.41 593.35 40.50 o -3 -15 1 1792.10 1711.04 54.17 o -2 -15 1 1705.90 1558.26 52.92 o -1 -15 1 3245.84 3168.29 72.49 o 0 -15 1 1381.89 1333.96 74.75 o 1 -15 1 3354.56 3203.68 110.00 o 2 -15 1 1476.60 1485.24 58.64 o 3 -15 1 2719.57 2527.97 65.03 o 4 -15 1 1568.76 1433.76 54.68 o 5 -15 1 463.30 435.33 41.32 o 6 -15 1 1287.87 1251.20 72.01 o 7 -15 1 733.48 624.85 139.75 o -8 -14 1 255.23 258.55 65.82 o -7 -14 1 175.14 134.39 59.09 o -6 -14 1 177.40 160.15 48.87 o -5 -14 1 652.94 638.28 45.00 o -4 -14 1 768.26 740.81 43.66 o -3 -14 1 1635.99 1488.56 51.69 o -2 -14 1 2318.03 2281.22 59.34 o -1 -14 1 976.82 1029.93 50.28 o 0 -14 1 7050.17 6928.56 138.05 o 1 -14 1 1225.60 1195.08 120.99 o 2 -14 1 7111.61 7109.52 94.62 o 3 -14 1 3198.83 2875.19 66.10 o 4 -14 1 2499.76 2322.85 57.55 o 5 -14 1 4154.43 3909.57 244.50 o 6 -14 1 184.41 153.49 40.33 o 7 -14 1 2230.51 1892.31 71.96 o 8 -14 1 909.16 833.75 98.48 o -9 -13 1 159.19 135.88 84.27 o -8 -13 1 357.26 345.32 65.82 o -7 -13 1 118.58 55.10 54.60 o -6 -13 1 598.64 555.48 49.90 o -5 -13 1 60.74 15.95 35.38 o -4 -13 1 3522.65 3154.05 170.32 o -3 -13 1 1632.19 1612.88 48.23 o -2 -13 1 6096.97 5837.22 167.15 o -1 -13 1 3899.55 3929.26 70.35 o 0 -13 1 852.49 810.20 36.71 o 1 -13 1 7036.99 7025.55 265.41 o 2 -13 1 1798.00 1672.18 49.19 o 3 -13 1 5676.09 5419.70 78.67 o 4 -13 1 6528.89 6141.65 132.83 o 5 -13 1 1244.69 1087.04 56.84 o 6 -13 1 5134.87 4838.01 376.98 o 7 -13 1 276.52 251.16 63.20 o 8 -13 1 1954.88 1730.84 98.73 o 9 -13 1 1658.40 1453.09 110.45 o -9 -12 1 271.84 306.42 86.02 o -8 -12 1 391.06 361.53 65.32 o -7 -12 1 393.78 405.66 62.83 o -6 -12 1 2159.59 2065.20 136.76 o -5 -12 1 3003.18 2815.41 154.44 o -4 -12 1 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