data_2019788 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.4215 _cell_length_b 10.5323 _cell_length_c 22.2477 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ku3143IIIsup4.hkl _[local]_cod_data_source_block III _shelx_title ' mo_QJ_68_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.14 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 18084.46 16625.68 633.39 o 4 0 0 164.71 117.65 7.37 o 6 0 0 239.77 282.59 19.98 o 8 0 0 5605.94 5548.84 110.03 o 10 0 0 5.21 26.81 10.45 o 12 0 0 82.36 88.76 28.81 o 1 1 0 2241.94 2166.98 29.98 o 2 1 0 43.93 48.66 3.04 o 3 1 0 734.43 732.91 11.29 o 4 1 0 7630.80 7487.15 108.65 o 5 1 0 1.13 7.03 4.19 o 6 1 0 6306.02 6758.02 92.77 o 7 1 0 2362.13 2306.28 34.23 o 8 1 0 181.60 164.64 8.13 o 9 1 0 6287.97 6199.26 161.73 o 10 1 0 269.99 259.72 13.18 o 11 1 0 2715.85 2856.04 62.33 o 12 1 0 701.49 666.86 40.86 o 0 2 0 1084.90 878.75 37.18 o 1 2 0 81.36 95.71 2.44 o 2 2 0 29005.88 26293.56 1242.28 o 3 2 0 18156.00 18223.07 243.90 o 4 2 0 5144.78 5179.50 70.92 o 5 2 0 5898.10 6304.02 86.42 o 6 2 0 2490.06 2631.95 46.94 o 7 2 0 1212.53 1204.23 21.79 o 8 2 0 578.97 545.80 15.08 o 9 2 0 1189.69 1057.00 22.18 o 10 2 0 10.19 -3.91 7.83 o 11 2 0 374.02 323.73 22.25 o 12 2 0 0.34 -11.37 27.98 o 1 3 0 11067.56 10913.53 156.87 o 2 3 0 1171.85 987.77 25.78 o 3 3 0 34.12 61.07 4.50 o 4 3 0 1050.48 1009.31 25.95 o 5 3 0 41.88 51.82 4.83 o 6 3 0 2870.07 2918.39 42.22 o 7 3 0 26.36 11.77 4.95 o 8 3 0 6361.34 6360.37 88.92 o 9 3 0 6.12 3.58 7.36 o 10 3 0 3920.49 4097.57 68.94 o 11 3 0 84.00 39.01 13.32 o 12 3 0 1117.15 1094.52 39.63 o 0 4 0 3228.63 3280.57 92.34 o 1 4 0 14679.36 14017.06 187.96 o 2 4 0 16.13 29.29 3.09 o 3 4 0 4402.75 4838.64 66.72 o 4 4 0 118.59 102.56 6.24 o 5 4 0 5580.92 5482.57 76.06 o 6 4 0 4608.24 4448.78 62.83 o 7 4 0 2252.74 2116.81 32.70 o 8 4 0 2204.14 2217.61 34.88 o 9 4 0 182.35 171.47 12.05 o 10 4 0 112.22 108.79 11.01 o 11 4 0 27.38 33.51 13.76 o 12 4 0 18.38 16.07 18.28 o 1 5 0 3292.98 3600.59 58.06 o 2 5 0 10333.14 9959.51 134.58 o 3 5 0 9075.29 9466.36 128.44 o 4 5 0 1445.39 1431.93 24.11 o 5 5 0 8445.97 8690.87 119.01 o 6 5 0 3.96 -2.44 4.87 o 7 5 0 742.08 651.67 15.01 o 8 5 0 1357.78 1381.65 24.84 o 9 5 0 2403.80 2466.54 45.10 o 10 5 0 633.75 636.31 25.88 o 11 5 0 815.13 839.27 31.06 o 0 6 0 21754.26 22926.44 614.31 o 1 6 0 1.50 8.70 7.38 o 2 6 0 16014.41 17094.32 245.87 o 3 6 0 35.54 51.14 4.28 o 4 6 0 5217.81 5400.18 87.23 o 5 6 0 45.79 35.45 6.47 o 6 6 0 881.37 781.53 16.19 o 7 6 0 2.76 -3.33 6.66 o 8 6 0 3698.46 3686.75 65.27 o 9 6 0 76.90 49.13 11.38 o 10 6 0 34.28 41.48 15.73 o 11 6 0 0.00 -3.15 15.78 o 1 7 0 28.89 26.30 11.87 o 2 7 0 3917.22 3918.95 64.22 o 3 7 0 3492.30 3301.98 50.85 o 4 7 0 342.25 299.06 9.22 o 5 7 0 1619.21 1551.12 25.60 o 6 7 0 712.73 721.42 16.38 o 7 7 0 2860.18 2900.15 51.62 o 8 7 0 206.93 186.35 14.15 o 9 7 0 971.88 945.30 36.78 o 10 7 0 242.48 265.58 19.26 o 0 8 0 2136.27 2295.69 73.77 o 1 8 0 2632.05 2509.26 55.65 o 2 8 0 1080.12 1191.33 44.07 o 3 8 0 3101.40 3177.76 65.73 o 4 8 0 1637.50 1640.83 27.95 o 5 8 0 3282.57 3468.33 58.77 o 6 8 0 5184.01 5405.84 88.77 o 7 8 0 988.66 1122.81 25.99 o 8 8 0 591.12 504.15 22.06 o 9 8 0 189.99 170.54 17.13 o 10 8 0 48.90 29.48 17.31 o 1 9 0 72.72 58.70 16.96 o 2 9 0 767.02 745.73 37.95 o 3 9 0 270.09 200.63 9.42 o 4 9 0 923.75 981.76 19.67 o 5 9 0 4.49 -4.65 9.30 o 6 9 0 927.50 903.14 21.88 o 7 9 0 40.97 -5.55 11.49 o 8 9 0 1585.13 1677.34 43.75 o 9 9 0 39.72 2.71 27.70 o 0 10 0 294.21 240.25 37.64 o 1 10 0 3279.42 3377.94 105.48 o 2 10 0 442.91 381.22 31.42 o 3 10 0 2407.44 2570.74 84.61 o 4 10 0 135.03 94.41 11.64 o 5 10 0 783.06 790.40 23.41 o 6 10 0 97.80 71.33 11.70 o 7 10 0 636.95 577.19 79.23 o 8 10 0 93.31 21.48 27.46 o 1 11 0 257.61 218.79 25.12 o 2 11 0 305.41 305.21 44.61 o 3 11 0 191.00 225.60 28.41 o 4 11 0 355.96 383.11 37.44 o 5 11 0 737.11 790.07 56.69 o 6 11 0 225.74 200.17 28.51 o 0 12 0 4179.41 3989.48 178.45 o 1 12 0 45.95 37.85 22.89 o 2 12 0 2147.50 2146.86 80.14 o 3 12 0 15.14 -2.65 22.32 o 4 12 0 1015.68 892.73 54.87 o 1 0 1 13533.04 11432.62 435.89 o 2 0 1 4789.87 4918.47 93.15 o 3 0 1 7489.83 6841.45 92.42 o 4 0 1 16663.37 17395.25 232.97 o 5 0 1 955.51 727.73 14.49 o 6 0 1 15459.94 16300.53 219.57 o 7 0 1 2898.24 2791.40 40.60 o 8 0 1 1935.14 1906.64 29.73 o 9 0 1 1244.66 1136.32 43.45 o 10 0 1 2410.87 2373.60 42.01 o 11 0 1 13.78 6.64 9.98 o 12 0 1 1001.48 981.97 56.07 o -12 1 1 241.02 234.61 20.03 o -11 1 1 385.13 405.72 19.89 o -10 1 1 743.29 722.01 18.49 o -9 1 1 2154.20 2085.97 64.15 o -8 1 1 784.52 738.34 15.22 o -7 1 1 6092.62 6392.01 87.91 o -6 1 1 1022.94 1080.21 17.89 o -5 1 1 7654.22 7765.56 107.32 o -4 1 1 12591.08 12392.13 224.17 o -3 1 1 5138.07 5003.39 75.33 o -2 1 1 10489.67 9781.08 165.49 o -1 1 1 15715.83 15595.87 291.70 o 1 1 1 15722.88 15433.36 313.13 o 2 1 1 10973.20 10624.23 153.81 o 3 1 1 5438.54 5340.87 70.47 o 4 1 1 12810.59 12813.50 190.67 o 5 1 1 7918.69 8015.95 107.34 o 6 1 1 1085.77 1139.74 18.07 o 7 1 1 6067.48 6312.66 87.87 o 8 1 1 839.15 783.83 15.21 o 9 1 1 2179.49 2091.12 60.03 o 10 1 1 743.14 730.76 18.58 o 11 1 1 378.57 408.25 22.28 o 12 1 1 224.38 231.27 22.05 o -12 2 1 267.01 274.27 23.21 o -11 2 1 562.12 539.82 27.25 o -10 2 1 732.98 716.61 21.80 o -9 2 1 795.31 769.65 19.00 o -8 2 1 2891.53 2920.23 43.22 o -7 2 1 5779.94 5905.39 81.88 o -6 2 1 3435.94 3513.65 53.86 o -5 2 1 6368.28 6436.50 92.52 o -4 2 1 2794.64 2918.01 44.56 o -3 2 1 943.40 876.30 14.09 o -2 2 1 8174.85 8856.52 169.58 o -1 2 1 4499.12 4366.17 86.99 o 0 2 1 16010.20 15603.72 412.84 o 1 2 1 4119.11 3952.27 65.07 o 2 2 1 7776.82 8333.59 157.87 o 3 2 1 867.95 808.30 12.17 o 4 2 1 2563.07 2598.66 36.04 o 5 2 1 6196.07 6175.65 86.23 o 6 2 1 3471.14 3578.82 50.30 o 7 2 1 5683.71 5866.25 81.86 o 8 2 1 2916.72 2915.58 43.24 o 9 2 1 783.35 764.95 19.88 o 10 2 1 763.28 760.64 19.23 o 11 2 1 551.98 530.66 19.96 o 12 2 1 255.03 236.99 48.10 o -12 3 1 14.75 38.59 17.59 o -11 3 1 864.19 835.97 28.97 o -10 3 1 76.76 78.51 10.11 o -9 3 1 1436.11 1314.91 26.62 o -8 3 1 168.95 171.98 9.94 o -7 3 1 855.07 867.95 17.72 o -6 3 1 4295.65 4493.87 63.25 o -5 3 1 2096.34 2130.33 37.71 o -4 3 1 19972.23 21025.14 300.30 o -3 3 1 6193.68 6246.83 85.92 o -2 3 1 17531.73 16613.01 245.28 o -1 3 1 8194.02 8373.07 112.73 o 0 3 1 627.37 467.44 8.89 o 1 3 1 8085.80 8367.68 112.75 o 2 3 1 18857.46 18266.48 233.38 o 3 3 1 6342.04 6368.16 85.90 o 4 3 1 20143.63 20969.95 332.31 o 5 3 1 2219.85 2291.59 32.53 o 6 3 1 4344.85 4509.25 63.15 o 7 3 1 895.86 879.82 16.18 o 8 3 1 148.90 149.03 8.08 o 9 3 1 1402.83 1313.13 26.44 o 10 3 1 78.75 70.80 9.55 o 11 3 1 887.80 847.19 28.59 o 12 3 1 15.80 -11.04 22.08 o -12 4 1 271.70 266.35 35.07 o -11 4 1 1035.38 1008.25 33.14 o -10 4 1 1213.37 1155.17 27.14 o -9 4 1 1514.22 1465.57 29.78 o -8 4 1 951.93 935.98 19.08 o -7 4 1 1532.71 1543.21 24.54 o -6 4 1 1975.76 2013.27 30.77 o -5 4 1 1509.20 1630.13 24.64 o -4 4 1 2907.03 2896.30 55.54 o -3 4 1 2900.30 3034.83 40.44 o -2 4 1 10042.15 10104.43 180.75 o -1 4 1 9806.07 10273.91 139.28 o 0 4 1 1610.88 1730.57 36.42 o 1 4 1 9782.25 10442.41 149.04 o 2 4 1 9854.52 10036.88 160.02 o 3 4 1 2922.68 3045.61 45.76 o 4 4 1 2688.06 2688.48 42.55 o 5 4 1 1430.52 1527.07 24.37 o 6 4 1 1963.59 2016.03 30.68 o 7 4 1 1390.14 1383.79 24.06 o 8 4 1 991.88 1001.50 20.33 o 9 4 1 1482.33 1466.13 29.50 o 10 4 1 1217.59 1188.83 29.01 o 11 4 1 1084.49 1074.58 33.16 o 12 4 1 295.45 263.49 29.77 o -11 5 1 229.58 230.27 18.19 o -10 5 1 839.15 819.36 24.15 o -9 5 1 254.21 253.62 14.41 o -8 5 1 596.76 587.65 15.82 o -7 5 1 333.23 311.60 11.15 o -6 5 1 1383.40 1386.32 22.14 o -5 5 1 2982.04 3035.13 43.68 o -4 5 1 1797.82 1816.65 30.07 o -3 5 1 7434.85 7920.05 101.20 o -2 5 1 7877.58 8191.95 109.81 o -1 5 1 16844.96 17542.63 252.57 o 0 5 1 3776.55 3457.31 69.65 o 1 5 1 16605.10 17685.81 252.67 o 2 5 1 7714.44 8004.00 123.26 o 3 5 1 7373.87 7798.95 114.82 o 4 5 1 1877.46 1907.94 30.17 o 5 5 1 2900.12 2973.12 43.58 o 6 5 1 1206.80 1200.07 21.57 o 7 5 1 282.82 267.43 10.77 o 8 5 1 611.66 638.24 15.89 o 9 5 1 266.09 279.36 14.67 o 10 5 1 804.66 781.48 27.77 o 11 5 1 228.12 252.17 33.56 o -11 6 1 31.85 14.88 14.42 o -10 6 1 834.62 861.97 26.41 o -9 6 1 132.11 123.43 12.55 o -8 6 1 2494.44 2481.78 42.93 o -7 6 1 1205.67 1178.82 21.77 o -6 6 1 1736.49 1738.29 26.16 o -5 6 1 1127.01 1128.66 18.98 o -4 6 1 4145.87 4148.30 55.01 o -3 6 1 931.75 999.42 16.52 o -2 6 1 119.84 114.54 10.15 o -1 6 1 9462.92 9663.57 189.60 o 0 6 1 840.34 831.35 22.23 o 1 6 1 9766.93 9999.76 189.77 o 2 6 1 123.12 122.11 4.76 o 3 6 1 945.62 995.65 16.66 o 4 6 1 4028.06 4025.26 73.48 o 5 6 1 1256.92 1273.58 22.20 o 6 6 1 1706.00 1681.30 29.82 o 7 6 1 1166.22 1126.82 21.57 o 8 6 1 2575.46 2602.67 46.19 o 9 6 1 138.37 142.98 14.40 o 10 6 1 898.38 781.10 35.39 o 11 6 1 26.72 44.61 22.75 o -10 7 1 996.63 1023.94 31.13 o -9 7 1 368.54 383.87 20.39 o -8 7 1 1098.63 1065.54 23.58 o -7 7 1 1403.74 1508.39 31.83 o -6 7 1 26.33 2.24 6.08 o -5 7 1 3360.31 3318.66 50.12 o -4 7 1 1865.36 1791.02 30.82 o -3 7 1 6447.52 6402.58 93.89 o -2 7 1 2495.00 2435.51 38.63 o -1 7 1 5945.12 5841.63 118.09 o 0 7 1 3.90 -0.31 6.91 o 1 7 1 6212.58 6041.92 118.27 o 2 7 1 2555.54 2526.78 42.33 o 3 7 1 6357.93 6288.67 82.43 o 4 7 1 1832.78 1838.98 28.02 o 5 7 1 3653.59 3605.78 54.16 o 6 7 1 9.00 -3.77 7.55 o 7 7 1 1462.43 1553.08 31.53 o 8 7 1 1076.66 1008.15 37.34 o 9 7 1 361.61 400.55 24.13 o 10 7 1 1005.45 1076.93 40.65 o -10 8 1 409.19 460.91 31.36 o -9 8 1 960.67 1097.14 43.26 o -8 8 1 570.90 602.10 26.20 o -7 8 1 1825.36 1915.57 41.22 o -6 8 1 1529.07 1645.33 36.51 o -5 8 1 318.78 300.78 18.30 o -4 8 1 1332.12 1295.82 23.83 o -3 8 1 712.97 676.54 14.46 o -2 8 1 1821.19 1692.60 41.64 o -1 8 1 2975.86 2729.93 59.30 o 0 8 1 1056.49 1006.44 28.33 o 1 8 1 2912.88 2646.09 62.29 o 2 8 1 1863.26 1804.47 45.07 o 3 8 1 708.03 675.15 14.57 o 4 8 1 1317.48 1290.26 22.36 o 5 8 1 341.83 326.30 10.99 o 6 8 1 1523.85 1599.82 27.47 o 7 8 1 1775.86 1921.87 34.30 o 8 8 1 560.74 600.09 20.82 o 9 8 1 962.44 1107.14 34.11 o 10 8 1 393.79 360.95 23.06 o -9 9 1 540.15 579.23 34.98 o -8 9 1 383.57 433.61 29.40 o -7 9 1 654.31 648.32 32.33 o -6 9 1 1097.42 1078.33 26.74 o -5 9 1 1149.46 1073.33 22.72 o -4 9 1 1784.08 1802.06 31.64 o -3 9 1 347.22 269.43 14.31 o -2 9 1 3021.97 2820.63 342.72 o -1 9 1 486.24 368.32 34.16 o 0 9 1 2326.83 2097.52 162.88 o 1 9 1 480.45 325.29 35.32 o 2 9 1 2964.78 3021.29 91.84 o 3 9 1 352.94 292.26 26.66 o 4 9 1 1680.12 1706.87 33.34 o 5 9 1 1154.10 1050.71 27.57 o 6 9 1 1060.89 1015.99 26.01 o 7 9 1 650.45 664.83 21.98 o 8 9 1 384.40 378.81 21.01 o 9 9 1 558.70 583.89 29.69 o -8 10 1 386.81 291.03 34.00 o -7 10 1 588.66 529.38 43.46 o -6 10 1 227.03 197.70 14.79 o -5 10 1 636.35 630.04 21.57 o -4 10 1 570.91 480.20 36.40 o -3 10 1 281.04 307.54 30.18 o -2 10 1 758.47 749.84 43.91 o -1 10 1 236.73 231.89 24.48 o 0 10 1 2017.71 2119.98 73.41 o 1 10 1 235.64 206.80 33.23 o 2 10 1 717.56 677.51 38.56 o 3 10 1 287.73 289.95 29.10 o 4 10 1 595.64 512.04 20.52 o 5 10 1 610.26 571.97 19.99 o 6 10 1 254.00 209.13 19.76 o 7 10 1 619.79 632.23 43.20 o 8 10 1 386.13 322.49 33.51 o -6 11 1 172.49 137.90 26.53 o -5 11 1 603.45 532.59 68.31 o -4 11 1 616.61 593.10 43.04 o -3 11 1 1215.87 1255.45 55.49 o -2 11 1 890.54 930.98 48.13 o -1 11 1 780.90 819.07 46.00 o 0 11 1 1458.54 1502.18 59.47 o 1 11 1 793.90 762.07 45.34 o 2 11 1 838.74 815.92 45.55 o 3 11 1 1159.51 1269.03 55.61 o 4 11 1 595.14 519.32 42.35 o 5 11 1 579.20 570.17 45.31 o 6 11 1 182.99 113.09 40.43 o -4 12 1 431.57 423.92 41.30 o -3 12 1 375.76 334.33 34.50 o -2 12 1 219.27 249.76 46.70 o -1 12 1 804.85 801.14 50.11 o 0 12 1 206.50 177.08 33.46 o 1 12 1 844.71 795.18 48.40 o 2 12 1 210.54 216.81 28.75 o 3 12 1 387.25 403.83 50.19 o 4 12 1 436.36 439.70 71.33 o 1 0 2 3476.97 3231.72 94.03 o 2 0 2 3693.89 3735.98 59.48 o 3 0 2 32637.45 31003.24 611.58 o 4 0 2 5358.33 5328.82 83.64 o 5 0 2 10338.16 10575.81 142.82 o 6 0 2 2652.82 2733.38 39.20 o 7 0 2 9372.68 9418.81 128.55 o 8 0 2 504.84 468.45 11.53 o 9 0 2 2798.13 2837.92 77.14 o 10 0 2 0.03 2.14 10.39 o 11 0 2 2221.50 2144.70 43.97 o 12 0 2 36.47 7.25 16.51 o -12 1 2 14.51 -7.59 15.19 o -11 1 2 390.75 379.01 21.54 o -10 1 2 211.36 183.01 10.84 o -9 1 2 762.90 717.73 17.94 o -8 1 2 162.42 180.55 8.20 o -7 1 2 1238.76 1251.98 20.30 o -6 1 2 1982.42 1937.37 29.75 o -5 1 2 6812.98 7006.16 110.20 o -4 1 2 9972.16 10016.88 174.23 o -3 1 2 1174.62 1146.06 19.86 o -1 1 2 7626.19 8077.90 109.17 o 1 1 2 7797.28 8133.15 109.13 o 3 1 2 1389.27 1382.22 17.52 o 4 1 2 9986.87 9947.02 255.81 o 5 1 2 6683.04 6907.60 94.83 o 6 1 2 2095.53 2084.20 29.86 o 7 1 2 1210.74 1192.95 20.13 o 8 1 2 124.44 139.43 7.74 o 9 1 2 787.45 759.57 21.86 o 10 1 2 209.06 190.54 11.01 o 11 1 2 400.89 394.77 18.14 o 12 1 2 12.39 -4.23 16.41 o -12 2 2 648.48 626.34 34.37 o -11 2 2 259.24 280.47 24.92 o -10 2 2 2180.02 2197.76 44.69 o -9 2 2 1097.47 1076.03 25.05 o -8 2 2 4469.85 4500.93 68.46 o -7 2 2 1208.24 1198.90 22.15 o -6 2 2 3062.63 3071.34 46.75 o -5 2 2 4160.70 4130.43 61.15 o -4 2 2 5010.90 5063.63 92.18 o -3 2 2 110.25 131.92 7.11 o -2 2 2 5311.99 5164.00 71.26 o -1 2 2 921.03 1051.08 16.62 o 0 2 2 6037.50 6169.11 83.07 o 1 2 2 832.80 937.60 14.27 o 2 2 2 5373.66 5370.40 82.17 o 3 2 2 123.61 138.50 4.27 o 4 2 2 5395.01 5503.22 72.85 o 5 2 2 4089.38 4044.07 53.51 o 6 2 2 3051.99 2982.01 40.71 o 7 2 2 1249.59 1255.48 19.19 o 8 2 2 4389.33 4431.05 59.70 o 9 2 2 1122.00 1094.94 20.70 o 10 2 2 2151.00 2244.23 37.14 o 11 2 2 274.12 255.26 14.34 o 12 2 2 618.04 625.66 33.21 o -12 3 2 158.93 141.87 19.05 o -11 3 2 276.27 295.08 20.99 o -10 3 2 111.45 88.40 11.54 o -9 3 2 167.65 173.08 18.93 o -8 3 2 115.18 108.24 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