data_2105951 _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_squeezesup8.hkl _[local]_cod_data_source_block 6_squeeze _shelx_title ' new in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1278.55 _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 25500.88 19901.05 1806.73 o 6 0 0 2196.97 5862.14 2072.30 o 8 0 0 110831.88 83991.52 6337.47 o 10 0 0 268479.06 215147.31 12068.18 o 12 0 0 60306.72 73726.15 8539.78 o 14 0 0 66678.66 62622.86 8392.23 o 16 0 0 3529.32 6717.70 3621.41 o 18 0 0 19629.33 23268.56 6368.43 o 20 0 0 44115.80 55624.91 9450.50 o 22 0 0 29060.42 44529.15 8787.66 o 24 0 0 57450.50 62407.84 10943.88 o 26 0 0 1598.31 2575.11 4541.83 o 3 1 0 10625.10 10484.45 1134.11 o 5 1 0 432228.53 402534.72 7129.52 o 7 1 0 883.52 1152.26 730.72 o 9 1 0 51178.52 51735.75 3302.40 o 11 1 0 1548.34 1785.37 1277.79 o 13 1 0 557.33 2165.11 1693.95 o 15 1 0 17520.68 16950.40 3464.33 o 17 1 0 36039.69 39003.98 5395.26 o 19 1 0 3193.44 3861.02 2354.07 o 21 1 0 12735.86 10812.10 3334.84 o 23 1 0 474.29 1808.46 2459.17 o 25 1 0 39.63 3760.42 3122.58 o 27 1 0 740.29 3075.57 3925.17 o 0 2 0 722426.00 831287.69 21049.23 o 2 2 0 18119.03 23632.18 1674.65 o 4 2 0 243754.77 272993.97 6032.14 o 6 2 0 36048.21 40512.20 2139.02 o 8 2 0 56564.12 55149.99 3190.80 o 10 2 0 48746.93 42856.85 3521.46 o 12 2 0 130825.71 121291.29 7101.59 o 14 2 0 72991.17 72798.59 7340.90 o 16 2 0 3966.77 4220.26 2515.39 o 18 2 0 10436.24 10436.73 3372.28 o 20 2 0 6113.69 5826.92 3013.82 o 22 2 0 27774.62 27316.46 5027.96 o 24 2 0 2395.27 3900.34 3210.42 o 26 2 0 195.20 3136.37 3252.89 o 1 3 0 64712.52 59070.74 2393.77 o 3 3 0 6147.85 10237.49 1233.72 o 5 3 0 1634699.25 1752307.00 38560.20 o 7 3 0 2901.18 4271.97 753.75 o 9 3 0 103479.55 101807.88 4420.27 o 11 3 0 56639.68 61124.14 4315.72 o 13 3 0 147071.55 150636.52 7303.80 o 15 3 0 32876.05 32193.78 4136.63 o 17 3 0 119183.49 131309.22 8337.41 o 19 3 0 7694.88 12289.84 3249.66 o 21 3 0 4035.36 4837.15 3178.90 o 23 3 0 761.21 1151.59 2974.86 o 25 3 0 11446.43 12141.26 3716.73 o 27 3 0 2540.92 4627.54 3667.19 o 0 4 0 54081.62 59125.45 3917.65 o 2 4 0 308983.97 360757.75 9693.83 o 4 4 0 149057.91 147769.28 5373.08 o 6 4 0 14390.43 14963.47 1808.61 o 8 4 0 3682.08 3835.59 1342.28 o 10 4 0 30317.00 28093.64 3033.21 o 12 4 0 2112.55 1369.38 1184.13 o 14 4 0 74921.24 81126.46 6677.17 o 16 4 0 29803.71 32462.85 4737.52 o 18 4 0 42.96 233.52 1778.80 o 20 4 0 4427.31 4435.01 2993.96 o 22 4 0 4042.08 8273.60 3232.65 o 24 4 0 15380.90 19870.54 4504.41 o 26 4 0 1113.59 4668.10 3706.80 o 1 5 0 2026.83 3490.07 978.07 o 3 5 0 4152.39 5843.97 1564.50 o 5 5 0 72186.42 75493.25 3953.01 o 7 5 0 19476.36 22856.54 2316.49 o 9 5 0 26628.16 22541.90 2571.31 o 11 5 0 44169.45 43874.22 5624.89 o 13 5 0 32353.87 27191.62 4946.64 o 15 5 0 88.25 1024.56 1841.39 o 17 5 0 132341.98 129378.56 9812.04 o 19 5 0 29914.03 26367.99 4779.83 o 21 5 0 131.96 582.43 2363.57 o 23 5 0 2291.05 1779.15 2540.95 o 25 5 0 1440.92 2417.89 3190.61 o 0 6 0 146516.44 125513.70 7620.17 o 2 6 0 252313.05 272558.22 9784.79 o 4 6 0 183859.09 182270.72 7365.09 o 6 6 0 98757.71 117978.20 5294.42 o 8 6 0 10634.51 17412.69 2336.84 o 10 6 0 16034.32 25273.06 3063.15 o 12 6 0 1112.43 1888.73 1877.97 o 14 6 0 12526.49 16032.86 3585.61 o 16 6 0 23375.62 21314.64 4770.62 o 18 6 0 110382.45 105227.37 9557.84 o 20 6 0 781.46 3262.21 2668.44 o 22 6 0 25679.55 27052.22 5143.09 o 24 6 0 16254.94 17872.40 5554.06 o 1 7 0 22259.00 21814.20 2451.45 o 3 7 0 31867.35 64809.02 4741.71 o 5 7 0 3518.44 6192.87 1624.51 o 7 7 0 69514.47 68022.10 4480.60 o 9 7 0 85636.69 96127.46 5241.93 o 11 7 0 5460.91 9254.28 2899.99 o 13 7 0 1194.27 953.48 1994.51 o 15 7 0 11.58 2038.46 2365.70 o 17 7 0 6978.95 4120.55 2672.43 o 19 7 0 45471.75 48075.86 8485.25 o 21 7 0 0.47 682.46 2803.03 o 23 7 0 3122.05 1357.59 3601.33 o 0 8 0 23847.96 21290.84 5678.00 o 2 8 0 11065.83 14433.12 2342.91 o 4 8 0 23067.64 26851.68 3003.31 o 6 8 0 19874.42 19839.15 2727.83 o 8 8 0 2510.50 3790.21 1789.42 o 10 8 0 14430.20 18295.60 2679.42 o 12 8 0 13282.79 18791.69 3998.79 o 14 8 0 14665.34 7645.99 2866.92 o 16 8 0 6667.01 6673.50 3717.32 o 18 8 0 71280.73 68637.77 10102.52 o 20 8 0 3350.98 458.06 3346.79 o 22 8 0 33656.79 24854.63 7067.58 o 1 9 0 16496.96 17855.79 3816.12 o 3 9 0 37981.23 54207.93 6021.82 o 5 9 0 497.67 6690.84 1661.84 o 7 9 0 81761.20 78231.02 8495.08 o 9 9 0 10504.74 13091.40 4031.39 o 11 9 0 60120.90 59483.82 9449.75 o 13 9 0 94390.27 87517.04 11679.58 o 15 9 0 19823.92 15913.21 5228.07 o 17 9 0 8486.19 11809.44 4316.66 o 19 9 0 13031.81 15250.59 5952.97 o 21 9 0 205.31 351.82 3576.27 o 0 10 0 1279.80 14983.98 4652.75 o 2 10 0 20171.73 27619.81 4992.71 o 4 10 0 258.61 1065.30 2041.33 o 6 10 0 8140.91 13892.03 3257.63 o 8 10 0 42400.50 46618.90 7055.95 o 10 10 0 10937.05 10258.98 4637.11 o 12 10 0 28502.05 26685.84 6562.72 o 14 10 0 3710.33 1603.05 3320.59 o 16 10 0 39298.73 31723.86 6532.31 o 18 10 0 4625.17 5053.90 4500.08 o 20 10 0 190.69 1805.04 5728.75 o 1 11 0 26366.21 22921.62 4559.30 o 3 11 0 1605.74 3779.75 3085.33 o 5 11 0 43.71 320.57 2618.66 o 7 11 0 25597.75 29679.69 6817.14 o 9 11 0 30.47 318.67 2735.95 o 11 11 0 891.76 2163.21 3235.85 o 13 11 0 70929.59 71532.67 10876.08 o 15 11 0 17762.30 19844.63 5787.95 o 17 11 0 5564.86 3388.38 4495.93 o 0 12 0 15651.93 18129.26 8380.94 o 2 12 0 41642.62 41517.70 7918.18 o 4 12 0 0.94 1041.88 2859.72 o 6 12 0 38120.43 46798.55 8901.65 o 8 12 0 31460.55 22305.50 5683.54 o 10 12 0 37046.39 34986.18 7535.28 o 12 12 0 7354.74 6544.24 4109.57 o 14 12 0 5168.89 5760.55 3687.29 o 1 13 0 50665.77 48825.34 9024.30 o 3 13 0 9781.33 13321.70 5329.14 o 5 13 0 4847.54 7278.73 4653.16 o 7 13 0 17443.70 18288.00 5307.20 o 9 13 0 0.89 1259.12 3203.64 o 11 13 0 31128.79 26024.39 6333.95 o 0 14 0 26387.21 29396.75 10245.40 o 2 14 0 1002.92 1885.26 4321.19 o 4 14 0 14249.88 12721.12 5590.07 o 6 14 0 586.14 3526.04 4556.72 o -27 1 1 9519.17 7082.26 4087.71 o -25 1 1 46594.84 74324.26 13260.77 o -23 1 1 4336.26 3346.10 2826.42 o -21 1 1 22634.84 28673.76 4842.19 o -19 1 1 55810.50 58269.27 7426.44 o -17 1 1 3597.97 3208.90 2255.21 o -15 1 1 3788.59 3804.99 1852.89 o -13 1 1 107937.04 106695.91 6682.22 o -11 1 1 3999.63 11238.85 2021.12 o -9 1 1 14917.07 11452.58 1161.54 o -7 1 1 3687.94 4822.03 788.38 o -5 1 1 167731.02 167707.39 4819.07 o -3 1 1 1246944.50 1336650.25 20259.58 o 1 1 1 5727.68 4323.34 730.01 o 3 1 1 276654.78 283668.81 5266.44 o 5 1 1 250774.52 279858.22 6571.23 o 7 1 1 42990.86 43951.12 2397.15 o 9 1 1 102541.61 113239.34 5149.11 o 11 1 1 228260.31 219697.56 8982.11 o 13 1 1 124804.41 119976.42 7132.79 o 15 1 1 10496.31 10666.80 3079.93 o 17 1 1 49.62 1163.13 1869.23 o 19 1 1 3775.80 7135.32 2711.84 o 21 1 1 1316.64 1036.42 2259.77 o 23 1 1 54466.31 79106.95 10360.91 o 25 1 1 18675.04 20469.37 4463.56 o 27 1 1 6018.96 7833.24 9394.54 o -28 2 1 1881.27 4554.35 3285.16 o -26 2 1 17021.81 25222.86 5606.19 o -24 2 1 6948.24 4695.61 3341.66 o -22 2 1 7549.51 9747.45 3870.97 o -20 2 1 94587.13 91782.48 9610.52 o -18 2 1 236.46 1256.33 2098.32 o -16 2 1 40747.92 32759.72 5518.01 o -14 2 1 45369.02 34913.98 5539.77 o -12 2 1 144.33 3003.35 1537.55 o -10 2 1 819.70 4543.60 1308.87 o -8 2 1 632741.75 591048.44 15352.66 o -6 2 1 146951.84 142450.33 4094.18 o -4 2 1 2445.08 669.72 589.54 o -2 2 1 190873.78 162489.66 4273.81 o 0 2 1 65659.42 80611.56 1912.17 o 2 2 1 42.69 988.06 537.95 o 4 2 1 242617.64 231856.50 5963.47 o 6 2 1 79038.10 63670.75 2996.13 o 8 2 1 125715.24 124126.05 5185.61 o 10 2 1 98071.47 100642.80 5333.88 o 12 2 1 30481.08 27996.26 3805.81 o 14 2 1 25991.77 21044.71 4267.66 o 16 2 1 1130.76 2102.74 2082.07 o 18 2 1 35206.75 36482.87 5932.12 o 20 2 1 10021.11 13457.86 3936.75 o 22 2 1 29817.77 30086.07 6039.89 o 24 2 1 4094.46 6541.34 3573.73 o 26 2 1 5.11 1231.55 3724.15 o -27 3 1 1176.90 3555.95 3434.17 o -25 3 1 348.08 968.81 2645.92 o -23 3 1 3671.55 5640.63 2915.65 o -21 3 1 27655.23 23671.61 4334.34 o -19 3 1 16371.23 16079.30 4599.70 o -17 3 1 183.39 1183.75 1796.37 o -15 3 1 13296.90 12279.91 2661.80 o -13 3 1 20142.11 20165.65 3457.69 o -11 3 1 196804.03 172530.19 8108.50 o -9 3 1 570.98 2435.83 786.41 o -7 3 1 197316.56 186249.38 6020.88 o -5 3 1 47941.18 58952.25 2732.22 o -3 3 1 133138.45 132189.94 5049.01 o -1 3 1 173727.41 171707.55 5013.88 o 1 3 1 36906.92 49230.09 2510.95 o 3 3 1 77015.26 91280.03 3320.71 o 5 3 1 184290.77 173752.89 6738.63 o 7 3 1 5740.12 7306.88 1494.02 o 9 3 1 125433.60 110446.14 6542.79 o 11 3 1 40106.48 34761.32 3349.02 o 13 3 1 2254.71 1388.88 1341.92 o 15 3 1 3643.02 2146.99 1548.14 o 17 3 1 31.09 573.62 1761.86 o 19 3 1 4879.32 3503.63 2235.18 o 21 3 1 1576.81 1319.39 2346.72 o 23 3 1 4289.49 4674.76 3379.92 o 25 3 1 754.34 2903.17 3405.32 o -26 4 1 3446.84 2475.82 2797.07 o -24 4 1 8963.75 10658.49 3661.18 o -22 4 1 1031.28 2253.19 2492.65 o -20 4 1 28416.21 32416.07 5922.02 o -18 4 1 12076.96 14537.51 3495.19 o -16 4 1 576.85 8841.09 2054.98 o -14 4 1 76623.42 79726.00 5163.08 o -12 4 1 65521.43 67980.63 4757.64 o -10 4 1 106668.90 97158.38 4677.05 o -8 4 1 658635.75 608119.25 16535.28 o -6 4 1 34760.59 48782.98 3424.21 o -4 4 1 2461.55 7897.53 1937.22 o -2 4 1 1030.51 2294.51 862.19 o 0 4 1 141701.09 174620.27 5821.18 o 2 4 1 4168.96 5250.14 1155.67 o 4 4 1 2815.92 4933.01 1358.30 o 6 4 1 342796.81 355092.00 11879.58 o 8 4 1 142308.27 131751.58 6805.15 o 10 4 1 192336.83 164985.58 9261.64 o 12 4 1 8100.32 11171.07 2827.44 o 14 4 1 66799.95 57275.52 4887.48 o 16 4 1 8.52 773.97 1633.62 o 18 4 1 9482.06 13042.00 3622.22 o 20 4 1 3691.55 2784.22 2763.60 o 22 4 1 1143.96 3879.20 3027.77 o 24 4 1 280.02 1141.37 2818.02 o -25 5 1 33724.96 39700.51 6251.16 o -23 5 1 1109.96 1943.77 2570.85 o -21 5 1 70904.74 83590.55 10698.24 o -19 5 1 324.40 1702.19 2333.14 o -17 5 1 2462.91 901.89 2066.55 o -15 5 1 608.32 794.15 1335.73 o -13 5 1 5580.78 4068.79 1831.06 o -11 5 1 90072.62 80385.18 4443.59 o -9 5 1 6602.41 7400.29 1199.09 o -7 5 1 39080.26 50321.11 3523.23 o -5 5 1 34580.96 31193.32 4182.24 o -3 5 1 681.19 707.62 835.88 o -1 5 1 363391.34 372140.44 12028.46 o 1 5 1 3618.68 2502.06 1052.85 o 3 5 1 558333.69 552051.69 14967.94 o 5 5 1 20783.79 24859.14 2450.36 o 7 5 1 41390.13 42831.03 4168.16 o 9 5 1 11907.96 10083.33 2965.80 o 11 5 1 12926.40 10472.65 3266.39 o 13 5 1 13515.91 15373.85 3833.79 o 15 5 1 12923.97 14001.27 3957.44 o 17 5 1 5.90 1333.07 2540.31 o 19 5 1 109.09 1884.66 2596.03 o 21 5 1 18952.07 15422.44 4127.05 o 23 5 1 12489.28 19362.34 4984.92 o 25 5 1 224.05 722.93 3140.70 o -24 6 1 674.50 987.80 3169.54 o -22 6 1 567.92 745.22 2476.78 o -20 6 1 6110.77 5091.89 2648.81 o -18 6 1 26610.53 27901.67 5512.78 o -16 6 1 96362.57 87236.90 8115.65 o -14 6 1 14919.88 14909.67 3761.76 o -12 6 1 51222.95 41833.60 3522.40 o -10 6 1 25475.61 32407.22 2588.65 o -8 6 1 53588.00 66232.29 5753.34 o -6 6 1 512388.62 485205.88 17443.28 o -4 6 1 12319.32 20449.08 2314.27 o -2 6 1 99665.87 96901.39 5586.79 o 0 6 1 55379.73 59244.71 3793.67 o 2 6 1 9193.72 6909.26 1525.89 o 4 6 1 197921.31 193748.31 7890.45 o 6 6 1 32500.67 31186.68 2881.11 o 8 6 1 8373.27 11321.90 3186.31 o 10 6 1 126350.32 131176.95 8594.62 o 12 6 1 2518.48 1887.09 2069.45 o 14 6 1 85697.54 88900.54 8093.88 o 16 6 1 40266.58 40386.13 6079.36 o 18 6 1 442.48 1270.18 2312.05 o 20 6 1 1025.33 1810.22 2426.13 o 22 6 1 452.78 1398.64 2959.34 o 24 6 1 4.40 1111.82 3513.91 o -23 7 1 1525.90 136.33 3138.80 o -21 7 1 25059.88 34860.28 6982.00 o -19 7 1 12.66 427.34 2680.83 o -17 7 1 40393.24 38459.28 6105.88 o -15 7 1 29994.25 21993.17 4438.35 o -13 7 1 69389.19 63229.89 6463.59 o -11 7 1 129820.02 123388.66 5974.00 o -9 7 1 6036.25 7749.86 2211.11 o -7 7 1 275337.78 275017.09 12208.38 o -5 7 1 208412.12 217365.12 12350.01 o -3 7 1 39368.91 42632.80 3903.35 o -1 7 1 15718.43 18694.91 3607.61 o 1 7 1 31461.24 35839.44 3091.65 o 3 7 1 128364.75 129303.23 6880.67 o 5 7 1 161015.22 148337.59 6714.00 o 7 7 1 8026.79 13848.50 1842.66 o 9 7 1 48162.32 42725.10 4986.86 o 11 7 1 58.35 1328.32 1799.16 o 13 7 1 28126.95 25696.43 4794.74 o 15 7 1 49468.95 52744.37 6528.00 o 17 7 1 9382.36 7747.51 3153.72 o 19 7 1 8526.09 3826.03 2681.72 o 21 7 1 5274.42 5560.43 3840.78 o 23 7 1 10081.34 11443.65 4977.88 o -22 8 1 512.68 1211.45 3587.87 o -20 8 1 116.00 1216.12 2895.65 o -18 8 1 5492.17 4385.99 3732.57 o -16 8 1 28199.51 36771.57 7377.68 o -14 8 1 32703.76 27348.92 4547.14 o -12 8 1 8093.19 7629.15 2160.11 o -10 8 1 37951.67 33406.45 5721.14 o -8 8 1 34751.19 33259.57 6010.51 o -6 8 1 241101.81 234067.45 13231.99 o -4 8 1 29004.79 25684.43 2872.82 o -2 8 1 11606.36 11074.24 2705.81 o 0 8 1 15554.70 18880.16 3489.85 o 2 8 1 669.66 8271.99 2611.86 o 4 8 1 133519.55 131328.06 6828.37 o 6 8 1 8935.96 12604.25 2033.32 o 8 8 1 4584.24 3422.56 1299.79 o 10 8 1 62223.02 55679.20 6377.09 o 12 8 1 1505.02 3219.89 2280.58 o 14 8 1 464.29 423.34 2243.43 o 16 8 1 55606.27 48262.80 8306.24 o 18 8 1 4148.59 3558.52 3383.43 o 20 8 1 6489.93 4068.46 3798.80 o 22 8 1 2915.30 10413.89 4833.91 o -21 9 1 220.79 879.53 3794.01 o -19 9 1 7652.68 6605.01 3888.50 o -17 9 1 19534.64 17227.10 5394.08 o -15 9 1 9083.51 8752.36 4554.16 o -13 9 1 51192.29 59617.00 9650.18 o -11 9 1 195327.39 184426.52 12088.06 o -9 9 1 3851.97 4457.37 2758.30 o -7 9 1 158506.66 141853.09 11062.87 o -5 9 1 68930.42 81558.16 8609.72 o -3 9 1 4415.00 5371.73 2508.96 o -1 9 1 111600.20 122222.91 8385.31 o 1 9 1 41883.51 37450.89 5218.99 o 3 9 1 176.53 2959.87 2380.02 o 5 9 1 42772.43 45755.47 4999.78 o 7 9 1 936.96 3333.12 1945.22 o 9 9 1 68964.41 68960.05 6435.76 o 11 9 1 15145.68 12378.90 3314.47 o 13 9 1 30784.08 26776.12 6752.79 o 15 9 1 5490.86 7300.84 3790.59 o 17 9 1 19470.61 18285.89 6110.63 o 19 9 1 5423.01 3840.85 4296.17 o 21 9 1 4983.52 5658.70 6088.38 o -20 10 1 105.70 1335.78 3775.46 o -18 10 1 9526.24 8066.21 4100.81 o -16 10 1 647.18 1840.92 3298.26 o -14 10 1 14517.88 11553.96 4416.55 o -12 10 1 114378.77 117605.38 13865.97 o -10 10 1 73665.72 66985.38 10382.41 o -8 10 1 44062.56 47125.86 7510.66 o -6 10 1 492.39 781.06 2428.25 o -4 10 1 42982.19 40147.34 5687.24 o -2 10 1 32861.60 41768.93 5641.93 o 0 10 1 41135.45 39034.64 5768.54 o 2 10 1 131.11 2116.62 2379.89 o 4 10 1 139.07 890.13 1880.59 o 6 10 1 1142.00 2243.52 1939.49 o 8 10 1 2112.71 1318.31 2905.69 o 10 10 1 189538.22 194158.05 15785.64 o 12 10 1 1248.78 2658.47 3059.56 o 14 10 1 16736.73 15306.08 4848.36 o 16 10 1 32364.64 29784.75 7872.72 o 18 10 1 5115.10 1027.49 3696.46 o -17 11 1 483.04 1230.58 3579.98 o -15 11 1 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