data_2105952 _cell_angle_alpha 90.000 _cell_angle_beta 125.118 _cell_angle_gamma 90.000 _cell_length_a 32.1860 _cell_length_b 13.7863 _cell_length_c 27.7210 _exptl_crystal_F_000 4974.70 _reflns_d_resolution_high 0.9487 _[local]_cod_data_source_file bm50636_without_squeezesup9.hkl _[local]_cod_data_source_block 6_without_squeeze _shelx_title ' new in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1274.86 _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 26382.79 24867.59 1817.47 o 6 0 0 2761.40 14797.36 2084.62 o 8 0 0 117281.70 98486.56 6375.12 o 10 0 0 272900.62 230242.73 12139.89 o 12 0 0 61415.04 69454.57 8590.53 o 14 0 0 63966.31 69417.06 8442.09 o 16 0 0 3189.44 7463.07 3642.92 o 18 0 0 19612.48 24685.46 6406.27 o 20 0 0 47161.44 51380.70 9506.65 o 22 0 0 30429.60 44445.17 8839.87 o 24 0 0 57105.89 65773.04 11008.90 o 26 0 0 1720.64 1988.11 4568.80 o 3 1 0 11448.04 24760.08 1140.85 o 5 1 0 444761.78 326701.28 7171.88 o 7 1 0 1311.65 3113.69 735.06 o 9 1 0 51969.68 49789.16 3322.02 o 11 1 0 1369.87 2162.99 1285.38 o 13 1 0 844.82 1277.47 1704.01 o 15 1 0 18182.68 16810.46 3484.91 o 17 1 0 36833.43 38591.78 5427.32 o 19 1 0 3226.96 3694.90 2368.06 o 21 1 0 12659.60 10835.95 3354.66 o 23 1 0 485.34 881.16 2473.78 o 25 1 0 27.23 3966.57 3141.13 o 27 1 0 636.29 3197.35 3948.49 o 0 2 0 728513.31 765148.12 21174.30 o 2 2 0 17983.06 41820.62 1684.60 o 4 2 0 242431.25 267036.16 6067.98 o 6 2 0 35345.59 39415.03 2151.73 o 8 2 0 56581.79 60964.05 3209.76 o 10 2 0 49143.39 35779.41 3542.38 o 12 2 0 131664.69 130853.58 7143.78 o 14 2 0 73984.52 72704.99 7384.52 o 16 2 0 3778.79 4948.98 2530.34 o 18 2 0 10618.76 12006.39 3392.32 o 20 2 0 5748.70 5784.13 3031.73 o 22 2 0 27264.31 25625.14 5057.84 o 24 2 0 2546.95 2332.60 3229.49 o 26 2 0 239.90 3143.05 3272.21 o 1 3 0 65744.85 50739.47 2407.99 o 3 3 0 6450.40 9020.61 1241.06 o 5 3 0 1625274.38 1803300.12 38789.31 o 7 3 0 2417.29 1900.56 758.22 o 9 3 0 105277.43 94582.67 4446.54 o 11 3 0 56779.75 59136.11 4341.37 o 13 3 0 146554.45 147192.45 7347.19 o 15 3 0 33834.32 36097.06 4161.21 o 17 3 0 122338.55 128152.40 8386.94 o 19 3 0 8230.97 12616.91 3268.97 o 21 3 0 3875.32 5362.42 3197.78 o 23 3 0 663.51 467.42 2992.53 o 25 3 0 12174.16 12403.11 3738.82 o 27 3 0 2898.88 5087.21 3688.98 o 0 4 0 51210.28 51570.43 3940.92 o 2 4 0 303310.78 343748.72 9751.42 o 4 4 0 150439.39 150682.97 5405.00 o 6 4 0 14062.02 14186.04 1819.36 o 8 4 0 3506.93 3795.20 1350.25 o 10 4 0 32478.89 29166.44 3051.23 o 12 4 0 1999.75 623.38 1191.16 o 14 4 0 76849.09 87069.25 6716.84 o 16 4 0 30520.43 30260.77 4765.67 o 18 4 0 36.16 -1681.39 1789.37 o 20 4 0 4291.84 4425.50 3011.75 o 22 4 0 4035.36 8442.34 3251.86 o 24 4 0 16386.93 19722.84 4531.17 o 26 4 0 1203.28 5329.34 3728.82 o 1 5 0 2429.84 3114.17 983.87 o 3 5 0 4695.70 7289.06 1573.80 o 5 5 0 71274.36 72350.90 3976.50 o 7 5 0 20691.77 21608.60 2330.26 o 9 5 0 26404.18 19323.12 2586.59 o 11 5 0 42691.33 51681.18 5658.31 o 13 5 0 31992.12 29871.47 4976.03 o 15 5 0 177.35 122.63 1852.33 o 17 5 0 130835.10 136437.42 9870.34 o 19 5 0 30897.08 22729.77 4808.23 o 21 5 0 135.61 -695.63 2377.61 o 23 5 0 2665.94 1206.65 2556.05 o 25 5 0 1131.51 2026.35 3209.57 o 0 6 0 149650.19 119968.25 7665.45 o 2 6 0 256462.47 263849.62 9842.92 o 4 6 0 182326.14 173188.23 7408.85 o 6 6 0 94589.03 110856.18 5325.87 o 8 6 0 10835.30 18126.03 2350.72 o 10 6 0 16814.39 26670.61 3081.36 o 12 6 0 1211.45 1410.11 1889.14 o 14 6 0 12977.49 14591.41 3606.91 o 16 6 0 23455.89 23704.47 4798.97 o 18 6 0 111047.74 105653.12 9614.63 o 20 6 0 900.17 3733.74 2684.29 o 22 6 0 26281.84 27265.87 5173.65 o 24 6 0 16499.39 17810.81 5587.06 o 1 7 0 22449.61 21699.46 2466.02 o 3 7 0 30151.07 68775.59 4769.88 o 5 7 0 4110.96 6727.87 1634.16 o 7 7 0 68238.21 63831.78 4507.22 o 9 7 0 84532.22 100518.69 5273.07 o 11 7 0 5095.92 10415.18 2917.22 o 13 7 0 1322.11 654.91 2006.37 o 15 7 0 13.87 2280.21 2379.75 o 17 7 0 6715.47 4111.94 2688.31 o 19 7 0 48283.75 49704.35 8535.67 o 21 7 0 17.12 555.38 2819.69 o 23 7 0 3014.41 932.66 3622.73 o 0 8 0 21549.41 21970.77 5711.74 o 2 8 0 11231.40 13939.10 2356.84 o 4 8 0 23011.30 26408.26 3021.16 o 6 8 0 18927.59 17997.68 2744.04 o 8 8 0 2143.27 5041.05 1800.06 o 10 8 0 15344.38 18176.90 2695.34 o 12 8 0 13677.55 19159.09 4022.55 o 14 8 0 14336.40 8326.33 2883.96 o 16 8 0 7673.14 6695.43 3739.41 o 18 8 0 73174.71 67311.30 10162.55 o 20 8 0 2803.04 -703.69 3366.67 o 22 8 0 33153.91 24017.13 7109.57 o 1 9 0 16775.05 19140.87 3838.80 o 3 9 0 36463.15 54453.55 6057.60 o 5 9 0 448.53 9078.18 1671.71 o 7 9 0 82930.03 74291.63 8545.56 o 9 9 0 11324.31 14169.42 4055.34 o 11 9 0 59790.84 57446.08 9505.90 o 13 9 0 96628.19 87899.38 11748.98 o 15 9 0 19491.91 16330.32 5259.13 o 17 9 0 8652.19 11795.95 4342.31 o 19 9 0 13686.38 17003.70 5988.34 o 21 9 0 203.78 -1758.38 3597.52 o 0 10 0 2079.70 12996.87 4680.39 o 2 10 0 20253.92 29679.39 5022.37 o 4 10 0 261.10 647.36 2053.46 o 6 10 0 7266.21 13976.82 3276.99 o 8 10 0 41174.21 43085.54 7097.88 o 10 10 0 10295.12 10514.72 4664.66 o 12 10 0 28176.46 28159.86 6601.71 o 14 10 0 3729.15 1510.25 3340.32 o 16 10 0 39511.19 29145.96 6571.12 o 18 10 0 4641.06 4743.24 4526.83 o 20 10 0 192.12 -136.39 5762.79 o 1 11 0 25537.73 21033.45 4586.40 o 3 11 0 1366.61 4893.69 3103.66 o 5 11 0 6.50 -732.70 2634.22 o 7 11 0 25594.83 29552.14 6857.65 o 9 11 0 18.74 -2636.97 2752.20 o 11 11 0 791.49 2494.31 3255.07 o 13 11 0 71934.65 68177.64 10940.71 o 15 11 0 18174.68 20619.97 5822.34 o 17 11 0 5376.58 3249.84 4522.64 o 0 12 0 15947.33 19744.83 8430.73 o 2 12 0 41619.10 45154.53 7965.22 o 4 12 0 9.00 573.77 2876.71 o 6 12 0 38004.70 48586.98 8954.53 o 8 12 0 32158.84 21694.48 5717.31 o 10 12 0 36246.72 36012.69 7580.05 o 12 12 0 7952.77 7301.15 4133.99 o 14 12 0 5187.40 6157.77 3709.20 o 1 13 0 49680.12 46786.47 9077.92 o 3 13 0 9367.55 13669.37 5360.80 o 5 13 0 4142.22 7316.09 4680.81 o 7 13 0 16608.47 17753.84 5338.73 o 9 13 0 1.42 -823.98 3222.67 o 11 13 0 31411.75 25970.58 6371.58 o 0 14 0 25700.99 26604.25 10306.28 o 2 14 0 1247.18 345.96 4346.87 o 4 14 0 13651.84 12554.15 5623.28 o 6 14 0 547.92 3579.90 4583.80 o -27 1 1 9585.92 7679.00 4112.00 o -25 1 1 49668.34 76129.08 13339.56 o -23 1 1 4292.90 3595.42 2843.21 o -21 1 1 22901.39 26205.11 4870.96 o -19 1 1 54702.06 58111.44 7470.57 o -17 1 1 3726.91 3028.62 2268.61 o -15 1 1 3308.63 3830.53 1863.90 o -13 1 1 105494.23 104347.04 6721.92 o -11 1 1 4574.49 11785.74 2033.13 o -9 1 1 14486.44 8845.54 1168.45 o -7 1 1 3332.81 4147.27 793.07 o -5 1 1 168438.44 191991.89 4847.71 o -3 1 1 1246327.38 1175418.12 20379.95 o 1 1 1 5573.76 4744.02 734.34 o 3 1 1 278613.94 243449.70 5297.73 o 5 1 1 250202.88 285361.97 6610.28 o 7 1 1 42332.87 39647.51 2411.39 o 9 1 1 101845.19 110324.35 5179.71 o 11 1 1 228637.89 217674.00 9035.48 o 13 1 1 130397.16 116781.81 7175.17 o 15 1 1 9621.11 11606.39 3098.23 o 17 1 1 50.33 751.75 1880.33 o 19 1 1 4093.48 7198.53 2727.95 o 21 1 1 1246.60 -541.21 2273.19 o 23 1 1 57308.54 81395.90 10422.47 o 25 1 1 18783.40 21691.62 4490.08 o 27 1 1 5977.44 8330.32 9450.35 o -28 2 1 1773.91 4817.19 3304.67 o -26 2 1 17413.44 24841.93 5639.50 o -24 2 1 6696.10 4426.37 3361.51 o -22 2 1 7772.15 10397.35 3893.97 o -20 2 1 97632.95 92932.66 9667.62 o -18 2 1 258.96 -43.83 2110.79 o -16 2 1 40896.81 37079.36 5550.80 o -14 2 1 44660.22 38914.15 5572.69 o -12 2 1 46.52 4570.99 1546.69 o -10 2 1 935.00 3879.30 1316.65 o -8 2 1 632141.88 619435.38 15443.88 o -6 2 1 142864.92 142478.59 4118.51 o -4 2 1 2459.38 1813.31 593.04 o -2 2 1 192153.88 150243.30 4299.20 o 0 2 1 65181.42 48585.48 1923.53 o 2 2 1 33.59 2080.18 541.15 o 4 2 1 244903.70 201838.56 5998.90 o 6 2 1 79156.38 56703.73 3013.93 o 8 2 1 125626.84 122566.85 5216.42 o 10 2 1 96621.38 97984.91 5365.58 o 12 2 1 30367.26 33036.68 3828.42 o 14 2 1 25337.71 23669.91 4293.02 o 16 2 1 1095.14 2486.39 2094.44 o 18 2 1 37088.06 37177.11 5967.37 o 20 2 1 10518.35 14515.39 3960.14 o 22 2 1 29749.69 27835.06 6075.78 o 24 2 1 4258.99 6519.51 3594.96 o 26 2 1 2.13 111.86 3746.28 o -27 3 1 1179.79 3660.08 3454.58 o -25 3 1 232.84 -409.66 2661.64 o -23 3 1 3958.16 5337.54 2932.98 o -21 3 1 26864.03 23543.13 4360.09 o -19 3 1 16432.61 19071.18 4627.03 o -17 3 1 115.21 962.66 1807.04 o -15 3 1 13329.14 14334.75 2677.62 o -13 3 1 21104.28 23462.52 3478.24 o -11 3 1 197560.59 166823.61 8156.68 o -9 3 1 359.27 1069.61 791.09 o -7 3 1 200255.59 193801.94 6056.65 o -5 3 1 46127.48 64864.58 2748.45 o -3 3 1 132416.28 140470.42 5079.01 o -1 3 1 170851.23 175492.77 5043.67 o 1 3 1 36543.84 51209.45 2525.86 o 3 3 1 76028.23 101171.77 3340.44 o 5 3 1 190151.25 180169.88 6778.67 o 7 3 1 5679.09 7296.08 1502.90 o 9 3 1 126133.38 124851.38 6581.67 o 11 3 1 39667.34 32131.60 3368.92 o 13 3 1 1815.47 1867.49 1349.90 o 15 3 1 3653.90 1545.82 1557.33 o 17 3 1 24.31 -388.00 1772.33 o 19 3 1 5087.10 4258.98 2248.46 o 21 3 1 1482.34 693.75 2360.66 o 23 3 1 3893.32 3825.55 3400.00 o 25 3 1 619.72 1806.43 3425.55 o -26 4 1 3706.04 2288.48 2813.69 o -24 4 1 9689.12 11992.45 3682.93 o -22 4 1 929.31 1738.93 2507.46 o -20 4 1 27389.39 35917.17 5957.20 o -18 4 1 12704.57 13097.25 3515.96 o -16 4 1 750.50 7582.05 2067.19 o -14 4 1 76569.80 70840.07 5193.76 o -12 4 1 66043.45 67149.51 4785.91 o -10 4 1 106389.50 97589.02 4704.84 o -8 4 1 654249.81 622509.50 16633.53 o -6 4 1 32701.57 49825.45 3444.55 o -4 4 1 2276.20 10437.81 1948.73 o -2 4 1 1091.09 3081.32 867.31 o 0 4 1 137322.95 188774.91 5855.77 o 2 4 1 4194.03 5051.62 1162.54 o 4 4 1 2702.90 7175.34 1366.38 o 6 4 1 348627.97 367760.44 11950.17 o 8 4 1 143644.25 137821.05 6845.58 o 10 4 1 192139.34 169110.47 9316.67 o 12 4 1 8539.25 10494.94 2844.24 o 14 4 1 67296.99 49187.79 4916.52 o 16 4 1 3.43 354.01 1643.33 o 18 4 1 10376.61 13668.42 3643.74 o 20 4 1 4007.24 2326.88 2780.02 o 22 4 1 1292.71 4539.68 3045.76 o 24 4 1 311.18 -61.23 2834.76 o -25 5 1 33641.62 37033.47 6288.31 o -23 5 1 1191.97 37.45 2586.12 o -21 5 1 73972.32 85433.85 10761.80 o -19 5 1 282.79 961.99 2347.00 o -17 5 1 2153.22 232.40 2078.83 o -15 5 1 769.75 129.77 1343.67 o -13 5 1 6078.36 4120.03 1841.94 o -11 5 1 89601.58 84683.96 4469.99 o -9 5 1 5591.04 5408.98 1206.22 o -7 5 1 38475.56 58586.35 3544.16 o -5 5 1 33152.57 32117.20 4207.09 o -3 5 1 578.66 698.00 840.83 o -1 5 1 361387.28 375040.31 12099.93 o 1 5 1 3955.46 3489.33 1059.11 o 3 5 1 551660.00 535592.75 15056.88 o 5 5 1 20495.19 19807.39 2464.92 o 7 5 1 44125.79 50120.07 4192.93 o 9 5 1 11605.58 9554.10 2983.42 o 11 5 1 13324.58 10647.79 3285.80 o 13 5 1 14389.14 14896.04 3856.57 o 15 5 1 12432.15 14103.72 3980.95 o 17 5 1 39.94 943.26 2555.40 o 19 5 1 102.16 2230.65 2611.45 o 21 5 1 19805.67 18216.62 4151.57 o 23 5 1 13528.52 20213.96 5014.54 o 25 5 1 246.85 -641.83 3159.36 o -24 6 1 682.10 518.79 3188.37 o -22 6 1 481.92 545.83 2491.49 o -20 6 1 6102.84 3824.78 2664.55 o -18 6 1 26150.23 30149.65 5545.54 o -16 6 1 96959.24 84629.93 8163.87 o -14 6 1 14195.20 16709.81 3784.11 o -12 6 1 52243.89 48830.01 3543.32 o -10 6 1 24506.56 29517.99 2604.04 o -8 6 1 53208.45 71932.80 5787.53 o -6 6 1 512288.25 479661.97 17546.93 o -4 6 1 11931.54 24209.24 2328.02 o -2 6 1 99757.09 108703.95 5619.98 o 0 6 1 54898.13 57592.49 3816.22 o 2 6 1 9141.68 4992.12 1534.96 o 4 6 1 197864.89 205937.77 7937.34 o 6 6 1 31528.25 34489.76 2898.23 o 8 6 1 8092.84 12816.32 3205.24 o 10 6 1 127070.69 127676.12 8645.69 o 12 6 1 2827.05 994.54 2081.75 o 14 6 1 87019.42 89102.87 8141.97 o 16 6 1 39967.27 38838.48 6115.48 o 18 6 1 515.98 159.66 2325.79 o 20 6 1 1155.77 1044.48 2440.54 o 22 6 1 551.26 1493.40 2976.92 o 24 6 1 5.51 793.87 3534.79 o -23 7 1 1756.12 -876.85 3157.45 o -21 7 1 25704.58 35097.52 7023.49 o -19 7 1 10.14 -997.05 2696.75 o -17 7 1 40326.18 38619.29 6142.15 o -15 7 1 29067.71 22275.72 4464.72 o -13 7 1 68879.18 61140.78 6502.00 o -11 7 1 127419.20 127453.39 6009.49 o -9 7 1 5610.86 7663.59 2224.25 o -7 7 1 275130.06 262197.31 12280.91 o -5 7 1 206842.84 229813.66 12423.39 o -3 7 1 39362.29 46122.75 3926.53 o -1 7 1 16045.42 21132.80 3629.05 o 1 7 1 30224.99 30328.72 3110.03 o 3 7 1 128576.19 139045.27 6921.56 o 5 7 1 160591.41 150555.59 6753.90 o 7 7 1 7631.47 10738.89 1853.61 o 9 7 1 48231.43 37937.56 5016.48 o 11 7 1 66.63 682.13 1809.85 o 13 7 1 28534.04 25889.05 4823.24 o 15 7 1 52278.36 52562.41 6566.78 o 17 7 1 9156.10 7245.44 3172.46 o 19 7 1 8552.90 3528.70 2697.65 o 21 7 1 5199.91 4500.08 3863.60 o 23 7 1 10142.80 10600.40 5007.45 o -22 8 1 436.52 -335.33 3609.18 o -20 8 1 133.60 -983.62 2912.85 o -18 8 1 5711.85 3824.55 3754.75 o -16 8 1 30017.93 36420.80 7421.51 o -14 8 1 33201.72 29830.19 4574.15 o -12 8 1 7911.84 7392.16 2172.95 o -10 8 1 37326.49 35340.66 5755.13 o -8 8 1 36050.11 35086.77 6046.22 o -6 8 1 245771.47 236146.91 13310.61 o -4 8 1 28270.29 23741.21 2889.89 o -2 8 1 11571.36 8905.89 2721.89 o 0 8 1 14657.94 15618.76 3510.58 o 2 8 1 1054.55 8192.79 2627.38 o 4 8 1 134129.95 130501.62 6868.95 o 6 8 1 9140.06 13047.62 2045.41 o 8 8 1 4583.92 3300.04 1307.51 o 10 8 1 62680.82 56451.69 6414.98 o 12 8 1 1620.14 2598.02 2294.13 o 14 8 1 488.51 -737.36 2256.76 o 16 8 1 56044.63 47656.43 8355.60 o 18 8 1 4238.65 3881.23 3403.53 o 20 8 1 6647.60 2994.11 3821.37 o 22 8 1 3358.05 10718.61 4862.63 o -21 9 1 171.69 1014.62 3816.56 o -19 9 1 8520.45 6327.53 3911.61 o -17 9 1 20451.64 17539.78 5426.13 o -15 9 1 9172.72 10269.35 4581.22 o -13 9 1 50731.55 58734.73 9707.53 o -11 9 1 197482.91 186760.03 12159.88 o -9 9 1 3779.56 2642.73 2774.68 o -7 9 1 160677.05 147651.30 11128.60 o -5 9 1 68318.26 76699.40 8660.87 o -3 9 1 4043.66 4964.62 2523.86 o -1 9 1 112938.30 122156.43 8435.13 o 1 9 1 41573.49 34564.12 5250.00 o 3 9 1 219.29 3352.41 2394.16 o 5 9 1 42301.41 40392.06 5029.48 o 7 9 1 864.65 3671.32 1956.78 o 9 9 1 69597.54 76582.11 6474.00 o 11 9 1 15031.36 11573.74 3334.17 o 13 9 1 31544.17 28310.62 6792.91 o 15 9 1 5386.78 8123.94 3813.11 o 17 9 1 20057.07 18459.91 6146.94 o 19 9 1 5873.72 3197.17 4321.70 o 21 9 1 5099.04 4969.49 6124.55 o -20 10 1 112.98 743.65 3797.89 o -18 10 1 9063.80 8463.10 4125.18 o -16 10 1 691.46 1761.78 3317.86 o -14 10 1 14400.25 10966.27 4442.80 o -12 10 1 114663.46 113958.46 13948.35 o -10 10 1 74038.45 67005.16 10444.09 o -8 10 1 45248.33 45926.95 7555.28 o -6 10 1 407.46 -403.66 2442.68 o -4 10 1 42289.75 41003.78 5721.03 o -2 10 1 33097.28 39507.94 5675.45 o 0 10 1 41552.55 40451.82 5802.81 o 2 10 1 122.02 2775.57 2394.02 o 4 10 1 218.95 -757.77 1891.76 o 6 10 1 1434.51 1909.70 1951.02 o 8 10 1 2468.12 -197.16 2922.96 o 10 10 1 191132.77 198078.00 15879.43 o 12 10 1 1220.97 2618.50 3077.73 o 14 10 1 16906.46 14074.06 4877.17 o 16 10 1 33086.12 27583.41 7919.50 o 18 10 1 5022.48 270.32 3718.42 o -17 11 1 400.78 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