data_2241069 _cell_angle_alpha 90.000 _cell_angle_beta 100.567 _cell_angle_gamma 90.000 _cell_length_a 37.7778 _cell_length_b 6.6323 _cell_length_c 17.0210 _exptl_crystal_F_000 2064.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file su5179IIsup4.hkl _cod_data_source_block II _shelx_title ' Compound I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 816.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 91902.87 79747.30 3523.60 o 6 0 0 70920.80 59521.73 2974.84 o 8 0 0 40527.20 35049.05 2012.64 o 10 0 0 1047.99 854.02 136.13 o 12 0 0 53986.55 45959.78 2592.82 o 14 0 0 46447.30 36677.38 2102.87 o 16 0 0 186685.12 159187.27 8978.93 o 18 0 0 273221.97 238446.44 13451.63 o 20 0 0 150505.27 123578.14 7039.02 o 22 0 0 59933.77 53652.84 3095.19 o 24 0 0 5582.00 5691.67 424.72 o 26 0 0 1083.73 1100.20 153.69 o 28 0 0 684.72 700.74 249.44 o 30 0 0 1496.31 1757.25 321.08 o 32 0 0 21596.09 19967.69 1514.96 o 34 0 0 24340.80 25932.29 1927.98 o 36 0 0 26296.83 27035.58 2010.14 o 38 0 0 20406.93 20378.25 1577.79 o 40 0 0 3470.73 3216.28 690.24 o 42 0 0 654.55 513.90 239.57 o 44 0 0 133.04 -215.27 215.27 o 1 1 0 405.42 327.06 42.48 o 3 1 0 8419.71 9760.36 369.35 o 5 1 0 172041.84 166773.33 6069.04 o 7 1 0 38158.96 36404.48 1355.23 o 9 1 0 9703.02 9001.55 374.92 o 11 1 0 19167.46 17976.22 814.84 o 13 1 0 32762.27 31099.87 1383.66 o 15 1 0 15582.42 14493.11 668.21 o 17 1 0 132.54 52.76 59.05 o 19 1 0 15160.25 13726.23 625.94 o 21 1 0 28850.48 24563.67 1099.09 o 23 1 0 60396.97 53119.29 2317.99 o 25 1 0 32296.15 28293.05 1286.51 o 27 1 0 3430.42 3347.72 252.23 o 29 1 0 373.45 104.92 96.82 o 31 1 0 851.25 876.41 166.93 o 33 1 0 2696.17 2924.00 293.43 o 35 1 0 442.89 496.05 135.26 o 37 1 0 5839.01 5760.58 454.09 o 39 1 0 6445.94 7680.32 565.06 o 41 1 0 6710.57 6664.34 524.57 o 43 1 0 3781.16 3465.41 419.59 o 0 2 0 243797.28 213683.41 11972.88 o 2 2 0 205188.44 191607.00 6985.89 o 4 2 0 88207.98 83283.08 3073.41 o 6 2 0 32200.09 30387.50 1128.72 o 8 2 0 26685.69 25609.71 960.62 o 10 2 0 26687.20 25154.87 1029.87 o 12 2 0 43747.09 41047.71 1805.32 o 14 2 0 75061.91 73246.95 3180.68 o 16 2 0 95437.87 86033.02 3453.97 o 18 2 0 108237.69 99958.54 4346.98 o 20 2 0 75334.37 74289.55 3268.20 o 22 2 0 38184.23 35730.54 1577.41 o 24 2 0 17339.51 16822.09 954.39 o 26 2 0 6617.70 6197.88 374.70 o 28 2 0 238.83 195.44 97.16 o 30 2 0 6296.90 6617.14 417.44 o 32 2 0 4518.55 4295.70 314.07 o 34 2 0 7722.69 7578.13 632.15 o 36 2 0 14814.21 14505.71 971.77 o 38 2 0 6798.79 7134.27 821.64 o 40 2 0 5716.43 6089.11 593.67 o 42 2 0 1703.61 2022.65 337.08 o 1 3 0 3534.95 3558.47 186.87 o 3 3 0 562.35 472.37 63.80 o 5 3 0 42.15 57.83 43.28 o 7 3 0 11409.97 11924.23 554.28 o 9 3 0 3491.48 3780.04 204.30 o 11 3 0 181.55 147.62 41.81 o 13 3 0 684.94 781.52 76.23 o 15 3 0 71.35 47.99 48.39 o 17 3 0 28.92 -32.18 47.58 o 19 3 0 6054.60 6176.25 316.36 o 21 3 0 8166.93 8608.60 451.41 o 23 3 0 5144.65 4495.30 290.78 o 25 3 0 1003.63 685.33 146.39 o 27 3 0 1831.16 1281.16 220.04 o 29 3 0 2142.08 2060.97 240.40 o 31 3 0 465.86 462.40 136.13 o 33 3 0 1289.55 1202.68 200.02 o 35 3 0 670.46 518.18 200.92 o 37 3 0 848.86 1259.57 268.36 o 39 3 0 1102.99 1083.61 305.16 o 41 3 0 1026.01 1260.34 276.57 o 0 4 0 8715.86 8368.21 558.34 o 2 4 0 18325.79 16582.85 706.40 o 4 4 0 37883.71 35165.08 1444.86 o 6 4 0 51719.53 46923.80 1907.58 o 8 4 0 56870.47 53360.27 2159.60 o 10 4 0 54052.70 50724.07 2052.84 o 12 4 0 41546.00 40051.22 1624.50 o 14 4 0 19477.28 19070.37 912.66 o 16 4 0 5216.03 5336.27 342.17 o 18 4 0 4688.57 4756.57 286.47 o 20 4 0 1694.90 2290.10 215.25 o 22 4 0 11276.82 12068.29 789.13 o 24 4 0 21730.78 23938.29 1269.06 o 26 4 0 13079.82 13546.51 800.76 o 28 4 0 16434.21 16793.78 940.54 o 30 4 0 10771.00 10479.14 661.24 o 32 4 0 2355.93 2550.08 311.99 o 34 4 0 1328.47 1302.11 209.82 o 36 4 0 1053.38 900.80 197.56 o 38 4 0 736.43 667.62 403.81 o 1 5 0 1125.39 957.86 117.14 o 3 5 0 8995.45 8670.86 424.79 o 5 5 0 13958.61 13402.30 600.40 o 7 5 0 3460.07 3218.84 212.34 o 9 5 0 1217.54 1360.57 162.21 o 11 5 0 8108.84 8871.97 499.78 o 13 5 0 14450.37 14257.10 715.22 o 15 5 0 6351.77 6464.05 403.96 o 17 5 0 1130.52 1207.61 160.27 o 19 5 0 93.15 -110.48 110.48 o 21 5 0 1524.99 1362.51 196.17 o 23 5 0 1619.03 1340.13 199.26 o 25 5 0 275.98 198.30 111.76 o 27 5 0 947.87 1016.67 213.59 o 29 5 0 3063.75 3345.03 293.63 o 31 5 0 4259.28 4844.81 369.14 o 33 5 0 2678.21 2798.12 286.61 o 0 6 0 43.55 -118.31 118.31 o 2 6 0 295.93 428.18 110.25 o 4 6 0 4016.43 4561.85 328.63 o 6 6 0 14194.11 14117.25 725.09 o 8 6 0 28910.82 29108.00 1376.73 o 10 6 0 28164.09 29126.51 1375.14 o 12 6 0 21435.18 22342.34 1074.13 o 14 6 0 6352.66 6157.24 413.56 o 16 6 0 126.42 41.34 95.90 o 18 6 0 55.48 -70.55 108.16 o 20 6 0 85.67 229.48 156.84 o 22 6 0 1743.81 1928.31 236.74 o 24 6 0 5885.56 6325.45 501.10 o 26 6 0 9310.79 10299.55 675.61 o 28 6 0 7671.29 8821.60 624.55 o 1 7 0 642.39 630.40 167.33 o 3 7 0 3184.90 3698.11 349.82 o 5 7 0 3495.15 3987.89 365.04 o 7 7 0 2001.12 1935.94 244.26 o 9 7 0 14.25 136.57 109.00 o 11 7 0 1955.23 2288.86 233.40 o 13 7 0 3607.49 4284.09 343.84 o 15 7 0 2934.05 3423.99 366.95 o 17 7 0 622.10 510.04 163.62 o 19 7 0 21.35 -119.70 119.70 o 21 7 0 912.26 638.22 179.53 o -43 1 1 330.79 306.82 254.34 o -41 1 1 48.76 63.19 147.29 o -39 1 1 178.86 136.76 135.73 o -37 1 1 230.63 63.74 123.64 o -35 1 1 2665.55 2520.72 275.62 o -33 1 1 294.16 383.00 134.80 o -31 1 1 2122.12 1991.41 230.75 o -29 1 1 3.04 170.27 94.57 o -27 1 1 2294.28 2250.63 216.86 o -25 1 1 1826.55 1432.98 149.85 o -23 1 1 3840.43 3710.18 251.46 o -21 1 1 1425.12 1217.93 128.21 o -19 1 1 20729.32 17911.01 798.31 o -17 1 1 5853.11 4970.57 273.74 o -15 1 1 20948.28 18997.78 867.47 o -13 1 1 13563.24 13237.51 612.53 o -11 1 1 5672.09 5687.95 238.46 o -9 1 1 6291.24 6000.41 242.27 o -7 1 1 10427.29 9931.91 382.31 o -5 1 1 60651.99 56792.34 2241.94 o -3 1 1 377.50 334.31 30.21 o -1 1 1 1080.72 1060.00 62.30 o 1 1 1 1247.33 1194.85 67.55 o 3 1 1 81163.09 85153.95 3379.86 o 5 1 1 29346.91 28510.94 1385.37 o 7 1 1 7188.92 8220.81 474.66 o 9 1 1 29562.08 30525.77 1164.15 o 11 1 1 7934.37 7542.95 307.27 o 13 1 1 3603.28 3578.04 167.25 o 15 1 1 426.33 385.61 39.67 o 17 1 1 5498.52 4963.06 276.04 o 19 1 1 6061.51 5162.16 290.34 o 21 1 1 5231.39 4667.23 295.28 o 23 1 1 923.54 821.45 117.72 o 25 1 1 649.05 709.87 132.67 o 27 1 1 4905.66 4931.65 330.26 o 29 1 1 8107.49 7616.90 448.24 o 31 1 1 1066.02 905.84 165.11 o 33 1 1 393.71 159.08 110.90 o 35 1 1 1087.46 815.89 174.52 o 37 1 1 2437.65 2387.81 275.75 o 39 1 1 517.24 798.19 195.77 o 41 1 1 122.35 21.52 159.72 o 43 1 1 79.06 -94.64 247.82 o -42 2 1 717.46 504.10 215.97 o -40 2 1 2405.78 2416.13 347.65 o -38 2 1 3749.32 3749.67 425.03 o -36 2 1 591.39 279.34 159.07 o -34 2 1 261.11 -117.91 180.51 o -32 2 1 2848.35 2920.30 246.76 o -30 2 1 16348.58 15715.62 844.98 o -28 2 1 2093.74 1745.75 182.00 o -26 2 1 0.26 -8.79 76.90 o -24 2 1 6113.08 6194.86 363.65 o -22 2 1 23137.62 21761.86 1014.20 o -20 2 1 27427.89 29010.82 1316.96 o -18 2 1 4373.32 4017.49 246.06 o -16 2 1 8598.75 7779.77 346.90 o -14 2 1 67769.13 66542.53 2657.10 o -12 2 1 60523.52 59151.02 2374.67 o -10 2 1 17363.64 16437.36 678.96 o -8 2 1 166.42 125.86 42.25 o -6 2 1 30270.87 29321.20 1186.94 o -4 2 1 22752.32 21714.84 890.06 o -2 2 1 70462.12 62979.30 2525.01 o 0 2 1 14187.18 12520.92 522.68 o 2 2 1 36189.76 32797.84 1135.94 o 4 2 1 86358.30 86011.34 3142.32 o 6 2 1 117596.51 117707.73 5153.97 o 8 2 1 44864.15 44853.91 1998.53 o 10 2 1 3663.04 3741.07 220.90 o 12 2 1 6088.65 6088.65 328.39 o 14 2 1 45421.51 45524.23 2007.27 o 16 2 1 15110.82 13741.08 596.88 o 18 2 1 2597.39 2547.30 140.06 o 20 2 1 9226.00 8236.86 416.40 o 22 2 1 21592.41 19601.12 899.40 o 24 2 1 21945.55 19182.09 886.44 o 26 2 1 8701.89 7528.59 434.85 o 28 2 1 3486.60 3167.13 252.17 o 30 2 1 537.42 349.93 114.56 o 32 2 1 3563.12 3455.08 334.40 o 34 2 1 2657.77 2200.48 306.50 o 36 2 1 1028.74 981.88 222.82 o 38 2 1 446.26 350.22 180.46 o 40 2 1 2117.29 2339.30 511.11 o 42 2 1 2972.06 3197.75 416.29 o -41 3 1 164.02 126.24 167.93 o -39 3 1 1008.00 784.26 477.19 o -37 3 1 4184.74 4140.71 459.03 o -35 3 1 10431.45 11159.53 849.97 o -33 3 1 9378.68 8575.20 580.51 o -31 3 1 1803.43 1666.45 218.70 o -29 3 1 13.35 2.39 104.56 o -27 3 1 4034.91 4275.12 353.66 o -25 3 1 19997.89 20592.64 978.32 o -23 3 1 3631.54 3763.96 262.36 o -21 3 1 3069.16 3004.33 188.67 o -19 3 1 24426.32 25487.97 1063.07 o -17 3 1 48268.81 46081.46 1876.46 o -15 3 1 43700.47 44779.60 1822.17 o -13 3 1 7166.92 6329.15 294.06 o -11 3 1 661.23 793.05 105.64 o -9 3 1 8579.45 7984.59 355.37 o -7 3 1 48794.30 46338.02 1882.12 o -5 3 1 4386.42 4233.48 217.74 o -3 3 1 7945.21 7925.83 356.41 o -1 3 1 27149.46 23135.78 877.63 o 1 3 1 88550.14 77458.65 3110.26 o 3 3 1 61873.29 54504.75 2196.73 o 5 3 1 18214.89 16048.21 673.46 o 7 3 1 12486.42 12334.93 479.50 o 9 3 1 40906.71 42518.80 1912.97 o 11 3 1 34301.15 35580.96 1606.20 o 13 3 1 17613.79 18531.24 791.28 o 15 3 1 1317.73 1219.38 83.47 o 17 3 1 10166.71 9983.36 446.96 o 19 3 1 16800.00 17212.41 740.69 o 21 3 1 22449.14 21668.03 1002.14 o 23 3 1 4382.30 4359.02 346.87 o 25 3 1 3653.67 3745.31 317.04 o 27 3 1 5229.98 4866.65 387.89 o 29 3 1 10588.93 8821.28 558.49 o 31 3 1 4734.87 4917.03 405.57 o 33 3 1 55.01 -89.76 89.76 o 35 3 1 303.70 236.03 300.36 o 37 3 1 2276.70 2563.68 420.21 o 39 3 1 1136.56 1047.83 249.53 o 41 3 1 7.04 13.67 191.35 o -38 4 1 1860.27 2402.53 369.31 o -36 4 1 494.26 357.98 161.01 o -34 4 1 109.83 34.36 176.57 o -32 4 1 1536.44 1686.58 272.25 o -30 4 1 6707.07 7225.55 562.26 o -28 4 1 1851.43 2283.32 258.14 o -26 4 1 463.89 172.98 110.85 o -24 4 1 1459.09 1422.24 223.92 o -22 4 1 8756.45 10056.20 615.76 o -20 4 1 5935.26 6947.21 413.68 o -18 4 1 1567.17 1794.82 160.10 o -16 4 1 357.76 328.50 68.19 o -14 4 1 13665.41 13103.38 577.48 o -12 4 1 36271.11 37084.15 1501.39 o -10 4 1 23724.60 21788.02 917.91 o -8 4 1 2818.72 2674.06 178.19 o -6 4 1 2328.77 2187.61 155.48 o -4 4 1 19185.15 17243.30 736.43 o -2 4 1 19901.45 18943.81 801.05 o 0 4 1 1296.95 1379.95 133.89 o 2 4 1 10226.10 8711.88 401.99 o 4 4 1 22703.11 19816.44 833.56 o 6 4 1 47661.25 43103.33 1735.08 o 8 4 1 40622.42 37569.02 1715.63 o 10 4 1 10825.45 10386.47 532.76 o 12 4 1 98.71 -9.99 69.31 o 14 4 1 9329.38 9979.32 515.75 o 16 4 1 15529.96 15928.04 773.64 o 18 4 1 617.04 810.87 153.32 o 20 4 1 4438.65 4259.90 305.83 o 22 4 1 13595.20 13453.31 675.26 o 24 4 1 19721.54 19316.36 1048.36 o 26 4 1 14825.31 14248.50 816.87 o 28 4 1 3140.26 3119.19 298.18 o 30 4 1 19.33 -49.79 104.68 o 32 4 1 1360.15 1045.30 192.95 o 34 4 1 1749.46 1679.52 240.31 o 36 4 1 61.84 -24.06 141.99 o 38 4 1 300.83 332.18 174.06 o -35 5 1 2776.10 3207.57 307.19 o -33 5 1 1977.89 1474.32 227.08 o -31 5 1 497.29 463.11 136.31 o -29 5 1 2.67 -74.98 89.02 o -27 5 1 23.97 -1.35 95.82 o -25 5 1 9.38 -37.65 91.11 o -23 5 1 2.33 58.52 95.77 o -21 5 1 3228.36 3867.59 341.75 o -19 5 1 10659.34 11903.33 694.70 o -17 5 1 15006.79 16423.25 822.41 o -15 5 1 10758.42 11180.21 588.38 o -13 5 1 3370.62 3733.00 331.61 o -11 5 1 74.28 1.71 86.63 o -9 5 1 1025.87 837.64 106.40 o -7 5 1 2465.39 2255.68 174.97 o -5 5 1 794.18 829.21 111.73 o -3 5 1 2611.48 2543.76 191.66 o -1 5 1 9098.32 8700.35 425.55 o 1 5 1 16402.68 15054.26 667.59 o 3 5 1 14818.57 13860.59 614.22 o 5 5 1 2287.33 1980.50 160.16 o 7 5 1 636.07 518.08 117.64 o 9 5 1 607.45 573.03 115.63 o 11 5 1 2360.22 2586.45 224.91 o 13 5 1 870.92 916.03 142.78 o 15 5 1 126.04 56.73 95.72 o 17 5 1 558.51 532.91 118.20 o 19 5 1 3309.59 3474.71 392.59 o 21 5 1 5979.46 5498.57 576.07 o 23 5 1 74.50 122.83 107.47 o 25 5 1 1013.15 1177.36 175.71 o 27 5 1 1597.76 2116.49 249.35 o 29 5 1 2774.09 2690.25 257.31 o 31 5 1 776.27 650.31 232.25 o 33 5 1 182.23 -35.95 149.84 o -28 6 1 48.70 133.20 136.11 o -26 6 1 72.94 110.21 164.73 o -24 6 1 165.16 174.46 123.69 o -22 6 1 38.78 -22.47 99.63 o -20 6 1 1.13 -39.87 124.29 o -18 6 1 49.76 -31.84 91.36 o -16 6 1 41.36 -77.68 77.68 o -14 6 1 329.89 113.48 101.33 o -12 6 1 2454.30 2609.54 243.23 o -10 6 1 1093.27 1075.26 226.44 o -8 6 1 1058.41 1114.18 155.84 o -6 6 1 185.02 165.17 99.58 o -4 6 1 5.11 -68.44 75.48 o -2 6 1 549.49 727.86 130.41 o 0 6 1 1277.17 1500.97 192.97 o 2 6 1 948.27 1180.42 194.58 o 4 6 1 1514.23 1430.62 175.87 o 6 6 1 2869.16 3836.14 295.94 o 8 6 1 2048.87 2220.24 214.20 o 10 6 1 3656.09 3722.82 293.61 o 12 6 1 1562.62 1769.67 198.94 o 14 6 1 482.60 273.74 109.99 o 16 6 1 768.51 936.62 163.91 o 18 6 1 784.72 640.46 142.48 o 20 6 1 1087.15 834.27 246.60 o 22 6 1 786.92 929.07 173.76 o 24 6 1 1197.69 1652.64 219.43 o 26 6 1 1328.85 1100.29 191.32 o 28 6 1 971.17 1188.31 203.19 o -21 7 1 635.82 909.26 195.49 o -19 7 1 243.39 -67.97 201.23 o -17 7 1 86.43 -33.17 108.84 o -15 7 1 86.35 2.91 107.93 o -13 7 1 346.78 251.14 125.23 o -11 7 1 1103.98 1022.27 173.59 o -9 7 1 3133.67 3740.84 492.22 o -7 7 1 3325.42 3575.89 342.26 o -5 7 1 1566.30 1710.20 356.60 o -3 7 1 448.00 407.25 249.56 o -1 7 1 31.09 -41.42 121.81 o 1 7 1 18.95 -20.58 123.30 o 3 7 1 141.90 7.84 123.65 o 5 7 1 225.73 153.61 122.95 o 7 7 1 444.51 781.96 173.65 o 9 7 1 789.80 850.53 159.96 o 11 7 1 374.28 208.25 104.41 o 13 7 1 128.41 24.48 113.73 o 15 7 1 0.70 110.41 115.91 o 17 7 1 185.44 -164.48 164.48 o 19 7 1 94.48 -24.31 132.89 o -44 0 2 89.28 -132.58 190.42 o -42 0 2 1168.04 1235.19 502.31 o -40 0 2 49.18 -159.47 159.47 o -38 0 2 2810.44 3220.86 874.77 o -36 0 2 6639.34 6940.04 729.65 o -34 0 2 19243.30 18599.46 1427.83 o -32 0 2 22183.25 21106.44 1577.79 o -30 0 2 1390.16 1724.87 314.11 o -28 0 2 350.47 297.70 93.54 o -26 0 2 8093.11 7181.57 495.77 o -24 0 2 15361.09 12956.29 791.68 o -22 0 2 10502.85 8866.37 635.67 o -20 0 2 74.18 22.39 71.32 o -18 0 2 45653.77 43149.38 2491.61 o -16 0 2 107717.84 97472.39 5569.21 o -14 0 2 99638.28 95949.55 5460.15 o -12 0 2 24702.13 23928.05 1371.35 o -10 0 2 195306.59 177073.97 10398.88 o -8 0 2 16898.10 14833.07 861.78 o -6 0 2 18347.86 18095.81 1042.08 o -4 0 2 22052.97 24089.01 1372.96 o -2 0 2 23461.39 22051.86 1340.67 o 0 0 2 33411.59 47531.89 3516.25 o 6 0 2 17033.43 21620.19 1252.90 o 8 0 2 78395.34 84324.46 5256.46 o 10 0 2 117803.97 116091.33 6582.42 o 12 0 2 153181.30 148344.53 8408.37 o 14 0 2 70014.40 63728.52 3653.35 o 16 0 2 49559.73 46635.01 2698.71 o 18 0 2 16420.39 15016.46 924.61 o 20 0 2 13321.45 12357.42 782.86 o 22 0 2 4530.77 4418.93 542.20 o 24 0 2 1227.20 1145.24 170.90 o 26 0 2 14882.97 13438.32 1451.93 o 28 0 2 38269.00 32719.04 2331.65 o 30 0 2 35575.18 31876.29 2290.33 o 32 0 2 24798.09 19618.98 1488.18 o 34 0 2 6672.33 5657.84 630.29 o 36 0 2 1204.05 1323.37 291.82 o 38 0 2 10.22 323.16 198.68 o 40 0 2 120.38 -67.62 338.29 o 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