# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag # #============================================================================== data_2105767 #============================================================================== _shelx_title ' III in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 860.47 _exptl_crystal_F_000 3592.00 _reflns_d_resolution_high 0.8332 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' _cell_length_a 17.8567 _cell_length_b 21.0070 _cell_length_c 16.0440 _cell_angle_alpha 90.000 _cell_angle_beta 117.802 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 7 1 -19 110.08 -835.45 2100.79 o 9 1 -19 6200.71 9092.62 2457.68 o 11 1 -19 7827.72 11485.41 3252.58 o 8 2 -19 3176.09 356.89 2181.91 o 10 2 -19 2990.93 -2911.91 2911.91 o 12 2 -19 2332.46 -3049.80 3049.80 o 9 3 -19 591.43 7981.39 2100.79 o 11 3 -19 2977.97 10503.96 2546.91 o 10 4 -19 6149.12 3447.25 3609.47 o 4 0 -18 8326.60 7802.94 2173.80 o 16 0 -18 2167.98 -3293.13 3293.13 o 3 1 -18 619.96 1008.52 1415.40 o 5 1 -18 475.03 -940.89 1760.12 o 7 1 -18 566.40 624.56 1865.57 o 9 1 -18 2185.75 -1889.90 2441.46 o 11 1 -18 1150.23 -2506.36 2660.46 o 13 1 -18 680.97 -2887.58 2887.58 o 15 1 -18 774.95 2636.13 2847.01 o 4 2 -18 7603.79 6772.82 2465.79 o 6 2 -18 2603.76 2327.90 1743.90 o 8 2 -18 8438.83 7016.16 2798.35 o 10 2 -18 8837.38 10982.51 2790.24 o 12 2 -18 7920.89 11071.74 2903.80 o 14 2 -18 12088.32 16481.88 3933.92 o 3 3 -18 5739.06 7170.27 2019.68 o 5 3 -18 6770.30 5345.26 2303.57 o 7 3 -18 8202.80 8176.05 2327.90 o 9 3 -18 10769.04 11850.42 2920.02 o 11 3 -18 4674.90 300.12 2806.46 o 13 3 -18 431.44 -1703.35 2636.13 o 15 3 -18 5496.01 11988.30 3333.69 o 4 4 -18 14507.17 13561.86 3041.69 o 6 4 -18 3051.44 -397.44 2165.69 o 8 4 -18 228.88 -2263.01 2263.01 o 10 4 -18 2899.80 559.67 2311.68 o 12 4 -18 8331.43 13561.86 3001.13 o 14 4 -18 11348.12 21275.59 3560.81 o 5 5 -18 3172.98 1898.01 2108.90 o 7 5 -18 5643.39 8176.05 2441.46 o 9 5 -18 7063.79 5872.48 3471.58 o 11 5 -18 4500.94 5369.59 2790.24 o 13 5 -18 2320.01 137.89 3203.92 o 6 6 -18 3784.48 1484.35 2157.57 o 8 6 -18 274.63 6634.93 2052.13 o 10 6 -18 3516.79 6716.05 2911.91 o 12 6 -18 4146.52 2701.02 3301.24 o 14 6 -18 2130.89 -3439.14 3439.14 o 7 7 -18 3252.62 746.22 2482.01 o 9 7 -18 4838.02 5986.04 2944.35 o 11 7 -18 2598.97 9360.28 2295.46 o 8 8 -18 1482.35 3041.69 2482.01 o 10 8 -18 4217.00 5913.04 2911.91 o 12 8 -18 265.20 -1297.78 2928.13 o 1 1 -17 2255.06 528.89 1057.76 o 3 1 -17 13394.26 11112.29 2473.90 o 5 1 -17 4439.20 3171.46 1743.90 o 7 1 -17 30152.86 31122.54 4753.15 o 11 1 -17 15355.57 11744.97 3203.92 o 13 1 -17 24394.68 31544.32 5264.14 o 15 1 -17 3159.53 438.01 3017.35 o 2 2 -17 7742.04 6391.60 2125.12 o 4 2 -17 2396.34 4639.59 1419.45 o 6 2 -17 4366.82 2741.58 2035.90 o 8 2 -17 6019.45 6010.38 2027.79 o 10 2 -17 5410.10 8038.16 2644.24 o 12 2 -17 2922.97 3755.47 2400.91 o 14 2 -17 4802.61 10536.40 2563.13 o 16 2 -17 3948.94 1159.90 3358.02 o 1 3 -17 1494.50 332.56 1646.57 o 3 3 -17 18882.55 17317.34 3552.70 o 5 3 -17 4484.16 1800.67 2027.79 o 7 3 -17 10960.23 9822.62 2490.12 o 9 3 -17 5266.70 4128.58 2660.46 o 11 3 -17 18467.72 18477.24 4380.03 o 13 3 -17 15679.01 15622.10 4193.47 o 15 3 -17 4227.13 1370.79 2952.46 o 2 4 -17 13696.52 9473.84 2546.91 o 4 4 -17 3134.25 5904.93 1752.01 o 6 4 -17 10204.97 7413.61 2465.79 o 8 4 -17 14795.52 9773.95 3114.69 o 10 4 -17 8503.88 11890.97 2652.35 o 12 4 -17 946.88 8386.95 2198.13 o 3 5 -17 21497.98 17836.45 3609.47 o 5 5 -17 2930.38 5580.48 1743.90 o 7 5 -17 1086.93 -373.11 2206.24 o 9 5 -17 4191.79 4874.81 2514.47 o 11 5 -17 14622.40 16757.67 4250.25 o 13 5 -17 10312.85 5531.82 3836.58 o 15 5 -17 3495.87 -2676.69 3293.13 o 4 6 -17 1165.72 2003.46 1954.79 o 6 6 -17 6765.74 7154.04 2336.01 o 8 6 -17 10903.60 13172.53 3139.02 o 10 6 -17 863.81 -1687.12 2555.02 o 12 6 -17 1783.10 -3260.69 3260.69 o 14 6 -17 9873.90 8135.50 4371.92 o 16 6 -17 10921.96 9887.51 4469.25 o 5 7 -17 2094.93 1281.56 2133.23 o 7 7 -17 1835.19 1760.12 2198.13 o 9 7 -17 2704.56 6278.04 2263.01 o 11 7 -17 7118.26 8703.28 2830.79 o 13 7 -17 218.73 5823.82 2830.79 o 15 7 -17 363.30 5710.26 2928.13 o 6 8 -17 6984.37 5961.70 2611.79 o 8 8 -17 5909.64 5320.93 2879.47 o 10 8 -17 7191.44 8346.39 3244.47 o 12 8 -17 3646.51 6253.71 2830.79 o 14 8 -17 444.50 7162.15 2368.46 o 7 9 -17 3057.10 3309.35 2522.58 o 9 9 -17 2293.60 2003.46 2522.58 o 11 9 -17 826.86 -2100.79 2506.36 o 13 9 -17 3856.81 5272.25 2903.80 o 10 10 -17 12701.66 16465.66 4250.25 o 12 10 -17 9940.78 12742.65 3812.25 o 11 11 -17 2078.78 -275.78 2960.57 o 0 0 -16 9775.44 11420.52 2141.34 o 2 0 -16 10240.66 9165.62 1946.68 o 16 0 -16 2600.79 4444.92 2449.57 o -1 1 -16 6339.42 5129.38 1012.72 o 1 1 -16 8839.68 7194.61 1833.13 o 3 1 -16 1399.36 3033.58 1322.12 o 5 1 -16 2076.17 1995.35 1533.01 o 13 1 -16 4381.24 4728.81 2425.24 o 0 2 -16 4500.27 4331.36 1541.12 o 2 2 -16 14278.63 14510.88 2652.35 o 4 2 -16 9758.13 8476.17 2222.46 o 6 2 -16 41081.36 32720.44 5288.48 o 8 2 -16 2214.31 1103.11 2003.46 o 10 2 -16 19897.59 22346.26 4234.02 o 12 2 -16 15609.48 16149.33 3739.25 o 14 2 -16 4974.11 8362.61 2701.02 o 16 2 -16 4427.68 3471.58 2855.14 o 1 3 -16 12579.99 7875.95 2238.68 o 3 3 -16 4460.49 4323.25 1833.13 o 5 3 -16 14292.38 9790.17 2287.35 o 7 3 -16 15738.21 16084.44 3341.80 o 9 3 -16 14528.40 11988.30 3301.24 o 11 3 -16 2247.59 2214.35 2384.68 o 13 3 -16 8698.52 8070.61 3325.58 o 15 3 -16 7476.81 5612.92 3203.92 o 2 4 -16 25565.10 19410.02 4112.36 o 4 4 -16 15625.77 12345.19 2855.14 o 6 4 -16 9918.54 8930.40 2660.46 o 8 4 -16 7030.38 6196.93 2003.46 o 10 4 -16 14148.59 11850.42 3139.02 o 12 4 -16 11485.75 11866.64 2944.35 o 14 4 -16 7546.84 11485.41 2636.13 o 3 5 -16 39.98 -1030.12 1508.68 o 5 5 -16 10178.21 10163.29 2482.01 o 7 5 -16 14358.34 12361.42 3171.46 o 9 5 -16 3121.41 1232.90 2546.91 o 11 5 -16 131.12 -2652.35 2652.35 o 13 5 -16 10325.56 9230.50 3933.92 o 15 5 -16 20445.31 26645.18 5304.71 o 4 6 -16 1491.77 2417.13 1865.57 o 6 6 -16 2751.67 4363.80 1752.01 o 8 6 -16 981.79 462.34 2052.13 o 10 6 -16 27245.50 30798.10 5142.48 o 12 6 -16 2567.94 16.22 2871.36 o 14 6 -16 426.39 121.67 3130.91 o 16 6 -16 15705.27 16417.00 4809.92 o 5 7 -16 8779.55 7170.27 2530.69 o 7 7 -16 11597.95 9465.73 3082.24 o 9 7 -16 2964.57 5385.81 2027.79 o 11 7 -16 2807.16 4169.14 2701.02 o 13 7 -16 2405.90 5223.59 2644.24 o 15 7 -16 8059.24 13359.09 3439.14 o 6 8 -16 1805.28 -1638.45 2319.79 o 8 8 -16 1252.15 657.01 2287.35 o 10 8 -16 18717.46 16506.22 4031.25 o 12 8 -16 109.71 3650.02 2165.69 o 14 8 -16 343.10 6310.48 2482.01 o 7 9 -16 2804.25 3463.47 2546.91 o 9 9 -16 14034.45 20521.25 3877.13 o 11 9 -16 19447.18 23214.15 4818.03 o 13 9 -16 1249.65 4485.48 2725.35 o 15 9 -16 792.28 1192.34 2684.79 o 8 10 -16 2861.58 -373.11 2546.91 o 10 10 -16 8943.37 7389.27 3714.91 o 12 10 -16 1309.36 2076.46 2709.13 o 14 10 -16 3391.86 1606.01 2976.80 o 11 11 -16 14716.78 14689.32 3828.47 o 13 11 -16 807.09 -3074.13 3074.13 o -1 1 -15 10796.01 12410.09 2344.13 o 1 1 -15 10022.14 7608.27 1914.23 o 3 1 -15 6306.24 7072.94 1865.57 o 15 1 -15 2071.99 -16.22 2457.68 o 0 2 -15 21102.77 19685.80 3374.25 o 2 2 -15 9520.74 5913.04 1597.90 o 4 2 -15 10358.75 6716.05 1808.80 o 6 2 -15 5482.44 7178.39 2076.46 o 8 2 -15 18929.45 20350.92 4104.25 o 10 2 -15 5242.05 6626.82 2498.23 o 12 2 -15 7376.77 7567.72 2863.25 o 14 2 -15 2582.38 2336.01 2271.13 o 16 2 -15 2966.94 6991.82 2490.12 o 1 3 -15 12004.29 18201.45 2855.14 o 3 3 -15 21980.30 23871.16 3950.14 o 5 3 -15 30944.81 29151.52 5020.81 o 7 3 -15 10676.57 10649.97 2587.46 o 9 3 -15 8241.75 7210.83 2230.57 o 11 3 -15 318.68 3033.58 1825.02 o 13 3 -15 20587.24 22167.81 4274.59 o 15 3 -15 4676.56 2100.79 3033.57 o 2 4 -15 1542.97 1111.23 1443.78 o 4 4 -15 31241.97 26920.96 5028.92 o 6 4 -15 28099.40 24276.72 4688.25 o 8 4 -15 15301.67 12937.31 2984.91 o 10 4 -15 4320.83 5020.81 2352.24 o 12 4 -15 7289.17 5645.37 2473.90 o 14 4 -15 13755.38 14421.65 3147.13 o 3 5 -15 12803.21 11834.19 2725.35 o 5 5 -15 2991.39 2149.45 1768.23 o 7 5 -15 13187.14 14948.87 3049.80 o 9 5 -15 13118.54 14697.43 3390.47 o 11 5 -15 12122.06 8297.72 2968.69 o 13 5 -15 10049.96 10844.63 3325.58 o 15 5 -15 13594.92 10390.40 4006.91 o 4 6 -15 8591.30 5539.93 2157.57 o 6 6 -15 17595.24 17925.68 3771.69 o 8 6 -15 796.57 519.11 2295.46 o 10 6 -15 483.93 -446.12 2433.35 o 12 6 -15 3403.79 3990.69 2506.36 o 14 6 -15 15360.75 15857.33 3885.24 o 16 6 -15 4112.65 -243.33 3382.36 o 5 7 -15 6588.62 4793.70 2263.01 o 7 7 -15 1229.98 2863.25 1946.68 o 9 7 -15 35579.65 25282.50 5183.03 o 11 7 -15 3478.71 5548.04 2579.35 o 13 7 -15 2400.78 2855.14 2530.69 o 15 7 -15 7144.08 9838.84 2952.46 o 6 8 -15 7615.30 7186.50 2514.47 o 8 8 -15 10840.80 9863.18 3025.46 o 10 8 -15 14584.19 14072.87 3487.80 o 12 8 -15 2498.29 7105.38 2473.90 o 14 8 -15 5649.75 7202.72 2571.24 o 16 8 -15 526.78 7527.17 2271.13 o 7 9 -15 9286.94 11436.74 3252.58 o 9 9 -15 24003.90 27042.62 5004.59 o 11 9 -15 1791.19 2984.91 2587.46 o 13 9 -15 3296.04 2530.69 2692.91 o 15 9 -15 7405.24 7421.72 3244.47 o 8 10 -15 9531.51 9408.95 3017.35 o 10 10 -15 28857.49 29200.20 5458.82 o 12 10 -15 202.58 178.45 2441.46 o 14 10 -15 1303.57 -202.78 2725.35 o 11 11 -15 6526.79 7210.83 3025.46 o 13 11 -15 6510.61 7859.71 3747.36 o 15 11 -15 4480.94 632.67 3487.80 o 20 0 -14 3595.88 -2903.80 2903.80 o -1 1 -14 9290.27 8970.95 1808.80 o 1 1 -14 1872.11 1606.01 1111.23 o 15 1 -14 1168.01 -73.00 2409.02 o 0 2 -14 4507.87 3049.80 1419.45 o 2 2 -14 9218.00 10836.52 2011.57 o 4 2 -14 13102.64 13610.54 2538.80 o 10 2 -14 11166.04 8532.94 2514.47 o 12 2 -14 8780.58 8524.83 2765.91 o 14 2 -14 11410.64 10130.85 2879.47 o 16 2 -14 7123.30 8581.62 2546.91 o 20 2 -14 6730.67 7462.18 2360.35 o 1 3 -14 3624.30 2263.01 1395.12 o 5 3 -14 15294.72 16619.78 3252.58 o 7 3 -14 14279.78 10479.63 2336.01 o 9 3 -14 16031.54 12483.08 2968.69 o 11 3 -14 11901.87 9692.84 2571.24 o 13 3 -14 9577.81 9790.18 2644.24 o 15 3 -14 1114.76 -2392.80 2392.80 o 4 4 -14 6076.28 7154.04 2084.57 o 8 4 -14 2175.14 2271.13 1857.46 o 10 4 -14 11401.64 10795.96 2871.36 o 12 4 -14 22641.23 22849.15 4453.03 o 14 4 -14 1398.14 4980.26 2027.79 o 1 5 -14 2642.45 2117.01 1541.12 o 3 5 -14 18647.76 17357.89 3512.13 o 5 5 -14 33176.16 42583.62 5677.82 o 7 5 -14 197.15 -657.01 1849.35 o 9 5 -14 12183.25 8127.39 2530.69 o 11 5 -14 3637.09 3285.02 1898.01 o 13 5 -14 13191.17 12036.97 3147.13 o 2 6 -14 5698.11 4793.70 1865.57 o 4 6 -14 2052.83 2668.57 1727.68 o 6 6 -14 16421.45 12775.09 2960.57 o 8 6 -14 18402.84 24000.94 4201.58 o 10 6 -14 15953.32 13002.20 3179.57 o 12 6 -14 10534.24 9344.06 2920.02 o 14 6 -14 4413.18 3796.03 2546.91 o 16 6 -14 8607.04 7446.05 3366.13 o 3 7 -14 9388.58 8289.61 2360.35 o 5 7 -14 10845.51 9295.40 2514.47 o 7 7 -14 1221.02 3739.25 1825.02 o 9 7 -14 7733.37 8443.72 2701.02 o 11 7 -14 7780.72 5702.15 2652.35 o 13 7 -14 8524.40 7154.04 2822.68 o 15 7 -14 2706.94 5247.92 2522.58 o 6 8 -14 4124.05 4331.36 2173.80 o 8 8 -14 41722.65 47060.99 6780.93 o 10 8 -14 5011.65 4404.36 2303.57 o 12 8 -14 2359.36 2465.79 2117.01 o 14 8 -14 437.17 3244.47 2206.24 o 7 9 -14 4403.46 3723.03 2449.57 o 9 9 -14 30665.69 31236.10 5815.71 o 11 9 -14 2189.95 2863.25 2465.79 o 13 9 -14 14605.32 13699.76 3568.92 o 15 9 -14 3549.63 4826.14 2400.91 o 8 10 -14 31129.83 28900.08 5410.14 o 10 10 -14 11209.39 11598.97 3439.14 o 12 10 -14 1946.24 1500.57 2433.35 o 14 10 -14 3121.66 7486.60 3114.69 o 11 11 -14 563.35 2181.91 2498.23 o 13 11 -14 2266.42 689.45 3057.91 o -1 1 -13 13894.11 10503.96 2376.57 o 17 1 -13 5342.90 8990.21 2842.96 o 19 1 -13 9807.29 11011.81 5410.14 o 0 2 -13 92.85 -1054.45 1054.45 o 12 2 -13 19331.37 19036.91 3601.36 o 14 2 -13 1795.54 1443.78 2044.02 o 16 2 -13 3442.97 4071.81 2035.90 o 18 2 -13 3683.22 2226.88 1827.89 o 20 2 -13 111.87 -474.64 3974.47 o -1 3 -13 15723.81 18931.46 2944.35 o 1 3 -13 6660.21 7210.83 1719.57 o 3 3 -13 1834.19 689.45 1192.34 o 7 3 -13 4203.72 2611.79 1557.34 o 9 3 -13 26257.98 27058.84 4469.25 o 11 3 -13 12383.54 9968.63 2603.68 o 13 3 -13 21342.68 18525.90 3942.03 o 15 3 -13 4422.13 2125.12 2546.91 o 17 3 -13 7536.97 5708.18 1995.54 o 19 3 -13 16398.05 17222.32 3025.46 o 0 4 -13 2705.85 2409.02 1443.78 o 2 4 -13 47767.75 44749.30 6975.60 o 6 4 -13 888.70 819.23 1257.23 o 8 4 -13 23153.16 27796.97 4388.14 o 10 4 -13 13825.93 15208.44 3220.14 o 12 4 -13 9570.28 7316.27 2595.57 o 14 4 -13 990.18 3049.80 1768.23 o 16 4 -13 5394.16 10179.52 2360.35 o 18 4 -13 12226.32 10484.88 2266.35 o 20 4 -13 1084.01 155.06 4161.03 o 1 5 -13 9009.32 9327.84 2003.46 o 3 5 -13 7886.38 5126.26 1735.79 o 5 5 -13 25174.80 22070.47 3966.36 o 7 5 -13 522.74 -778.68 1727.68 o 9 5 -13 30428.00 20067.02 4388.14 o 11 5 -13 15066.61 11753.08 2920.02 o 13 5 -13 4811.19 697.56 2027.79 o 17 5 -13 6270.06 4201.58 2765.91 o 19 5 -13 24976.37 27307.90 3333.21 o 2 6 -13 8405.42 8638.39 2165.69 o 6 6 -13 6092.95 4980.26 2003.46 o 8 6 -13 15842.62 17536.34 3552.70 o 10 6 -13 17811.95 16352.11 3406.69 o 12 6 -13 3215.33 3074.13 2068.35 o 14 6 -13 707.86 -2052.13 2190.02 o 18 6 -13 17899.64 19263.62 2818.74 o 3 7 -13 11596.15 12929.20 2498.23 o 5 7 -13 22861.78 20091.36 3966.36 o 7 7 -13 10990.82 7178.39 2303.57 o 9 7 -13 36105.42 32136.44 6148.27 o 11 7 -13 3184.61 1646.57 2108.90 o 13 7 -13 13912.41 13310.42 3276.91 o 15 7 -13 6659.39 6999.93 2676.69 o 19 7 -13 9413.79 7370.96 2334.10 o 4 8 -13 3033.69 2271.13 1808.80 o 6 8 -13 1727.46 2084.57 2011.57 o 8 8 -13 8532.75 9992.96 2782.13 o 10 8 -13 11452.98 9798.29 2911.91 o 12 8 -13 18322.68 17812.12 3593.25 o 14 8 -13 9069.87 10974.40 2863.25 o 18 8 -13 10166.30 10471.52 3390.47 o 7 9 -13 20372.68 27545.51 4655.81 o 9 9 -13 32905.93 31017.10 5450.71 o 11 9 -13 1805.30 1971.01 2092.68 o 13 9 -13 391.81 2157.58 2230.57 o 15 9 -13 25120.06 29816.64 5677.82 o 8 10 -13 12932.38 15038.10 3601.36 o 10 10 -13 58.84 -697.56 2336.01 o 12 10 -13 11286.94 11517.86 3203.92 o 14 10 -13 15515.65 11817.97 3447.25 o 18 10 -13 3437.05 11128.52 2490.12 o 11 11 -13 1778.27 3114.69 2336.01 o 13 11 -13 3527.96 3552.70 2717.24 o 16 0 -12 17361.10 20172.47 3325.58 o 18 0 -12 11038.20 13464.54 2830.79 o 20 0 -12 665.00 -1865.57 2741.58 o -1 1 -12 1954.26 794.90 851.67 o 15 1 -12 5882.81 4858.92 1356.82 o 17 1 -12 988.53 406.19 1553.85 o 19 1 -12 854.27 2140.05 2976.80 o 21 1 -12 355.73 -2060.56 2060.56 o -2 2 -12 35438.25 35916.25 4955.93 o 2 2 -12 8415.09 9295.40 1833.13 o 12 2 -12 62593.34 63364.42 9116.95 o 14 2 -12 31592.98 31177.12 2915.57 o 16 2 -12 21205.15 23506.63 2678.30 o 18 2 -12 12352.03 10455.59 2218.82 o 20 2 -12 3555.96 5589.91 1882.48 o -1 3 -12 877.81 1046.34 1078.78 o 1 3 -12 38870.23 50832.67 6513.27 o 3 3 -12 44015.31 57402.72 7056.71 o 5 3 -12 13942.89 12191.08 2490.12 o 7 3 -12 41911.12 51295.02 7592.05 o 9 3 -12 1261.46 1954.79 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