# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1101.19 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.7703 loop_ _symmetry_equiv_pos_as_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' _cell_length_a 19.8996 _cell_length_b 16.8092 _cell_length_c 7.6602 _cell_angle_alpha 90.000 _cell_angle_beta 106.226 _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 4 0 0 59028.63 60709.83 649.66 o 6 0 0 155722.98 167192.14 2668.35 o 8 0 0 23897.11 23393.62 224.82 o 10 0 0 314863.44 324175.97 7119.04 o 12 0 0 207552.81 209522.53 3843.32 o 14 0 0 10468.41 10470.51 303.05 o 16 0 0 12339.72 11579.80 247.12 o 18 0 0 2965.94 3022.77 226.40 o 20 0 0 29369.33 28452.90 535.11 o 22 0 0 18172.58 17738.00 712.01 o 24 0 0 2469.19 1993.36 261.97 o 3 1 0 107466.37 110259.48 1062.14 o 5 1 0 27960.54 29161.54 299.59 o 7 1 0 4097.72 4014.64 46.74 o 9 1 0 129306.36 128571.11 1439.10 o 11 1 0 179197.39 179275.17 2405.20 o 13 1 0 24167.11 23847.19 234.38 o 15 1 0 243.75 311.86 44.84 o 17 1 0 219.15 186.99 42.39 o 19 1 0 6098.53 6207.11 170.73 o 21 1 0 20342.51 19938.94 290.94 o 23 1 0 6497.54 6254.06 284.68 o 2 2 0 27029.91 27300.83 320.25 o 4 2 0 8080.10 8628.82 143.68 o 6 2 0 24965.60 24192.79 169.29 o 8 2 0 46813.88 47163.77 389.74 o 10 2 0 38517.84 39030.26 342.18 o 12 2 0 6586.68 6394.18 121.11 o 14 2 0 261.06 247.14 39.10 o 16 2 0 128.41 193.90 31.56 o 18 2 0 9199.44 9330.86 132.72 o 20 2 0 8950.83 9512.81 245.16 o 22 2 0 4399.27 4578.53 229.21 o 24 2 0 193.93 186.15 121.93 o 1 3 0 9177.69 9077.47 141.35 o 3 3 0 1968.25 2139.61 75.23 o 5 3 0 28580.27 28492.33 439.97 o 7 3 0 32745.09 32584.79 280.02 o 9 3 0 1168.53 1257.19 58.09 o 11 3 0 1127.76 949.49 37.57 o 13 3 0 246.68 340.01 46.02 o 15 3 0 603.90 434.02 30.78 o 17 3 0 758.60 674.24 56.75 o 19 3 0 1715.14 2129.99 94.05 o 21 3 0 716.28 922.27 122.09 o 23 3 0 16.64 44.24 110.79 o 0 4 0 626.89 1367.49 249.28 o 2 4 0 23304.69 23329.75 427.49 o 4 4 0 200.28 371.91 46.08 o 6 4 0 27238.73 28944.69 301.37 o 8 4 0 5487.36 5460.02 88.37 o 10 4 0 296.29 225.28 26.39 o 12 4 0 3597.95 3398.33 63.20 o 14 4 0 1176.02 1201.07 60.60 o 16 4 0 835.31 1074.34 57.23 o 18 4 0 1154.15 1189.22 92.72 o 20 4 0 1364.21 1202.93 68.44 o 22 4 0 624.73 624.14 98.06 o 24 4 0 356.59 397.09 121.65 o 1 5 0 1872.65 2051.61 127.78 o 3 5 0 30457.64 30896.14 467.78 o 5 5 0 75011.05 78042.14 1026.39 o 7 5 0 44689.13 44859.46 519.25 o 9 5 0 43725.99 44649.87 503.92 o 11 5 0 11276.51 10913.41 107.48 o 13 5 0 3540.75 3324.67 78.92 o 15 5 0 4905.36 4654.19 87.54 o 17 5 0 2579.37 2649.92 167.25 o 19 5 0 5489.19 5249.77 321.86 o 21 5 0 5255.19 5571.27 241.01 o 23 5 0 2975.59 2957.24 162.11 o 0 6 0 158570.36 166386.64 4529.48 o 2 6 0 62659.58 63777.10 1414.51 o 4 6 0 44572.56 45710.00 595.45 o 6 6 0 18796.46 18155.04 214.03 o 8 6 0 24574.76 23882.98 293.50 o 10 6 0 40960.93 40242.38 464.80 o 12 6 0 43331.43 42693.97 435.84 o 14 6 0 12907.49 12082.45 257.36 o 16 6 0 4940.98 4191.14 267.29 o 18 6 0 5038.13 5003.23 179.45 o 20 6 0 8953.93 9050.85 306.03 o 22 6 0 6935.84 6772.18 358.24 o 1 7 0 343209.25 349907.28 8463.61 o 3 7 0 51258.44 52369.21 1046.07 o 5 7 0 28369.03 29630.24 420.61 o 7 7 0 1619.26 2110.78 65.26 o 9 7 0 75907.27 76051.18 980.97 o 11 7 0 148524.44 147334.59 2382.32 o 13 7 0 58113.97 56532.26 620.15 o 15 7 0 562.49 527.50 62.37 o 17 7 0 324.69 412.65 106.88 o 19 7 0 3673.85 3874.07 204.10 o 21 7 0 17345.65 16672.34 413.08 o 23 7 0 7460.80 7248.48 261.20 o 0 8 0 501128.78 523405.25 21568.20 o 2 8 0 117917.26 118832.90 2027.26 o 4 8 0 29287.49 29724.74 639.02 o 6 8 0 40063.36 39102.69 550.41 o 8 8 0 20268.32 21025.98 338.75 o 10 8 0 178394.97 179306.05 2699.51 o 12 8 0 90448.74 90814.05 1288.65 o 14 8 0 965.64 955.11 43.02 o 16 8 0 9812.99 9568.18 255.43 o 18 8 0 611.44 610.22 102.80 o 20 8 0 15304.73 15322.37 493.40 o 22 8 0 11674.03 11888.26 508.44 o 1 9 0 49171.60 49059.27 827.17 o 3 9 0 3572.64 4164.94 231.06 o 5 9 0 7115.24 6733.85 162.24 o 7 9 0 1107.60 1346.92 99.05 o 9 9 0 41276.05 42726.50 612.94 o 11 9 0 34112.77 34884.41 657.95 o 13 9 0 116.49 143.65 55.40 o 15 9 0 2211.85 2205.51 142.46 o 17 9 0 33.52 80.26 86.08 o 19 9 0 6829.62 7849.32 312.71 o 21 9 0 7235.00 8161.44 344.38 o 0 10 0 368.23 244.37 149.58 o 2 10 0 5440.12 5738.95 178.41 o 4 10 0 169.39 180.94 94.62 o 6 10 0 1883.12 2085.43 111.99 o 8 10 0 10181.08 10332.13 241.14 o 10 10 0 1308.94 1430.61 110.51 o 12 10 0 3036.21 3325.48 151.16 o 14 10 0 6081.00 5706.47 260.45 o 16 10 0 937.79 1482.73 141.61 o 18 10 0 2018.19 2581.57 230.83 o 20 10 0 2156.96 3085.06 239.39 o 22 10 0 3.24 -63.96 353.53 o 1 11 0 19716.89 21190.53 429.17 o 3 11 0 4099.94 4322.10 168.01 o 5 11 0 678.44 855.52 105.99 o 7 11 0 242.59 395.55 95.09 o 9 11 0 15722.61 15287.42 734.94 o 11 11 0 12643.85 12180.88 268.81 o 13 11 0 3018.58 3109.33 166.26 o 15 11 0 1134.28 992.22 182.70 o 17 11 0 54.35 128.53 101.86 o 19 11 0 555.81 784.04 185.71 o 21 11 0 932.28 819.70 232.31 o 0 12 0 11633.30 12677.01 485.47 o 2 12 0 13127.86 13251.62 324.11 o 4 12 0 12115.30 12608.78 339.32 o 6 12 0 34294.36 34244.08 1283.02 o 8 12 0 23560.36 24170.05 805.86 o 10 12 0 6869.20 6521.14 371.72 o 12 12 0 11318.41 10778.84 279.90 o 14 12 0 3026.76 3248.73 159.62 o 16 12 0 2313.67 2940.88 199.16 o 18 12 0 2522.04 2961.97 272.65 o 20 12 0 3618.62 3814.25 263.62 o 1 13 0 20088.70 21480.98 481.11 o 3 13 0 32060.87 34236.73 670.25 o 5 13 0 23543.03 23671.56 464.88 o 7 13 0 11477.66 11738.69 320.51 o 9 13 0 21792.70 21469.08 970.62 o 11 13 0 9369.22 9825.78 333.38 o 13 13 0 8319.15 8163.61 630.31 o 15 13 0 6105.74 6985.98 428.15 o 17 13 0 5783.62 6572.32 596.59 o 19 13 0 3193.13 4449.55 332.98 o 0 14 0 45941.63 48112.65 2428.93 o 2 14 0 30564.88 32461.75 618.98 o 4 14 0 8518.36 8990.54 276.52 o 6 14 0 5124.77 5294.98 204.77 o 8 14 0 4061.79 4437.16 242.87 o 10 14 0 15799.32 15151.27 1351.51 o 12 14 0 25408.22 26096.51 887.67 o 14 14 0 11403.22 13252.94 698.32 o 16 14 0 1794.62 2116.93 275.83 o 18 14 0 384.09 313.21 168.85 o 1 15 0 71423.95 72363.71 1333.82 o 3 15 0 4415.15 4546.53 225.78 o 5 15 0 7104.45 7511.48 252.25 o 7 15 0 2096.24 1925.67 217.77 o 9 15 0 15448.40 16196.74 896.49 o 11 15 0 37852.51 37334.58 2218.65 o 13 15 0 13532.40 12976.98 748.42 o 15 15 0 79.81 333.56 179.72 o 17 15 0 1456.08 1376.19 242.73 o 0 16 0 23581.16 23662.91 912.83 o 2 16 0 8989.80 8740.66 329.35 o 4 16 0 5024.91 5268.82 233.42 o 6 16 0 7921.65 8069.70 268.10 o 8 16 0 2874.64 3087.68 202.54 o 10 16 0 20949.21 21080.67 1558.61 o 12 16 0 7525.13 7419.22 493.27 o 14 16 0 1478.87 1792.86 307.25 o 16 16 0 2893.24 3478.68 652.11 o 1 17 0 174.42 114.49 127.32 o 3 17 0 3925.59 4032.14 198.29 o 5 17 0 3303.70 3748.10 228.59 o 7 17 0 15.30 127.87 119.19 o 9 17 0 3025.13 3407.46 258.60 o 11 17 0 108.19 195.55 102.30 o 13 17 0 2267.69 1895.79 304.49 o 15 17 0 5922.77 7496.92 636.28 o 0 18 0 4986.70 5428.47 319.64 o 2 18 0 5001.73 5286.98 223.40 o 4 18 0 3026.36 3051.80 191.15 o 6 18 0 1494.96 1546.36 222.79 o 8 18 0 862.99 964.35 138.08 o 10 18 0 1949.64 2122.31 201.56 o 12 18 0 6748.30 6895.15 568.01 o 1 19 0 8455.72 9291.74 301.68 o 3 19 0 5957.15 5642.22 252.50 o 5 19 0 4251.35 3751.52 207.78 o 7 19 0 3863.76 3851.25 203.52 o 9 19 0 7087.11 7997.79 342.26 o 11 19 0 5557.25 6823.97 472.57 o 0 20 0 7700.81 8063.78 493.75 o 2 20 0 5494.87 5298.50 259.97 o 4 20 0 6059.13 5452.49 320.68 o 6 20 0 6795.13 6807.60 374.46 o 8 20 0 5818.92 6159.36 268.88 o 1 21 0 5336.21 5836.10 276.35 o 3 21 0 5386.49 5292.03 343.05 o 5 21 0 2744.61 2211.85 201.86 o -25 1 1 224.20 289.17 281.92 o -23 1 1 77.71 20.85 57.81 o -21 1 1 192.86 111.02 58.78 o -19 1 1 3916.55 3942.18 87.36 o -17 1 1 5490.09 6121.93 120.54 o -15 1 1 8989.79 8963.42 124.51 o -13 1 1 6310.66 5663.03 96.13 o -11 1 1 7268.89 6797.42 75.73 o -9 1 1 153.58 293.12 24.54 o -7 1 1 3117.22 3109.93 40.13 o -5 1 1 33999.75 34151.46 281.75 o -3 1 1 63127.64 64575.96 687.08 o 1 1 1 30693.62 31620.31 249.70 o 3 1 1 7368.17 7502.03 65.32 o 5 1 1 5204.57 5170.89 58.24 o 7 1 1 23355.01 23335.10 183.44 o 9 1 1 29727.55 29229.39 238.11 o 11 1 1 15218.68 14768.85 130.27 o 13 1 1 5282.67 5277.71 71.03 o 15 1 1 1339.38 1442.83 72.62 o 17 1 1 70.50 104.95 39.93 o 19 1 1 885.68 672.15 111.74 o 21 1 1 1710.01 1874.41 111.78 o 23 1 1 1883.80 2259.40 257.44 o -24 2 1 122.62 100.22 223.00 o -22 2 1 1466.30 1249.98 100.75 o -20 2 1 11211.41 10505.07 179.87 o -18 2 1 18357.46 18391.96 207.33 o -16 2 1 15422.96 15333.17 166.93 o -14 2 1 6226.13 6138.92 80.63 o -12 2 1 4686.03 4301.50 58.95 o -10 2 1 19041.45 19174.59 153.43 o -8 2 1 57289.48 60013.98 576.54 o -6 2 1 46611.48 46361.93 492.29 o -4 2 1 59909.59 59217.93 750.53 o -2 2 1 110848.79 115336.41 1571.11 o 0 2 1 60254.07 65620.37 637.34 o 2 2 1 64216.84 67184.21 845.29 o 4 2 1 41509.33 42515.46 551.11 o 6 2 1 14232.65 14214.25 154.17 o 8 2 1 10115.39 9778.61 108.02 o 10 2 1 33272.69 33251.18 308.51 o 12 2 1 36024.68 35744.10 345.79 o 14 2 1 23722.94 23252.38 282.64 o 16 2 1 9414.09 9024.42 125.55 o 18 2 1 1334.55 1228.73 33.95 o 20 2 1 1081.10 1082.25 80.13 o 22 2 1 4173.17 4911.26 215.56 o -25 3 1 166.52 6.39 111.43 o -23 3 1 210.88 253.16 100.80 o -21 3 1 8254.68 7875.06 166.20 o -19 3 1 31055.96 29639.41 376.81 o -17 3 1 37056.22 35457.80 386.59 o -15 3 1 416.97 440.94 56.07 o -13 3 1 2356.42 2309.31 56.43 o -11 3 1 28299.13 29208.00 279.38 o -9 3 1 270508.34 282846.50 5127.56 o -7 3 1 311494.94 326135.47 6950.57 o -5 3 1 23024.01 23091.23 246.94 o -3 3 1 75732.05 81508.23 1014.18 o -1 3 1 902.13 1415.09 49.16 o 1 3 1 205587.27 212748.22 3924.29 o 3 3 1 629534.81 622859.75 16013.21 o 5 3 1 144653.80 146980.66 2176.60 o 7 3 1 983.53 1254.94 102.97 o 9 3 1 7120.82 7243.98 129.50 o 11 3 1 24093.88 22875.29 395.49 o 13 3 1 107640.67 105351.73 1530.15 o 15 3 1 39668.56 38234.35 390.09 o 17 3 1 3604.45 3254.34 101.06 o 19 3 1 190.59 250.28 79.49 o 21 3 1 2581.79 2919.41 140.41 o 23 3 1 8349.38 8401.26 967.67 o -24 4 1 298.60 300.99 98.86 o -22 4 1 587.69 817.33 117.85 o -20 4 1 30823.40 29358.70 358.84 o -18 4 1 61233.78 57777.50 721.19 o -16 4 1 7799.74 7368.05 114.59 o -14 4 1 11133.69 10847.72 121.96 o -12 4 1 5711.75 5236.61 79.22 o -10 4 1 126082.82 127664.50 1726.42 o -8 4 1 467309.53 478996.78 12287.32 o -6 4 1 223778.77 232741.50 4304.32 o -4 4 1 26727.13 27446.68 314.08 o -2 4 1 202685.45 218760.66 4040.81 o 0 4 1 62783.91 60852.06 762.65 o 2 4 1 704327.94 690735.56 21249.19 o 4 4 1 496414.09 488853.09 11437.20 o 6 4 1 7659.69 7950.02 153.12 o 8 4 1 51431.70 49684.77 655.40 o 10 4 1 855.75 906.11 91.23 o 12 4 1 83647.93 79625.73 1343.57 o 14 4 1 123600.41 118504.41 2093.94 o 16 4 1 24241.17 23015.08 383.65 o 18 4 1 1456.49 1546.41 96.66 o 20 4 1 139.78 205.99 86.34 o 22 4 1 5130.03 5393.69 187.26 o -23 5 1 154.69 258.89 95.94 o -21 5 1 1672.04 1662.46 99.25 o -19 5 1 19973.87 19855.50 322.39 o -17 5 1 30362.87 29796.09 340.41 o -15 5 1 4870.50 4914.67 83.88 o -13 5 1 9655.31 9231.11 109.27 o -11 5 1 728.95 825.51 46.83 o -9 5 1 92019.25 91321.85 1119.31 o -7 5 1 171263.47 176378.08 2982.80 o -5 5 1 18469.22 18810.01 227.73 o -3 5 1 5321.36 5375.95 120.11 o -1 5 1 383.29 682.79 60.55 o 1 5 1 141152.72 143343.30 2640.07 o 3 5 1 193346.11 197816.03 4386.28 o 5 5 1 42903.70 44674.34 567.91 o 7 5 1 15097.70 15393.22 244.07 o 9 5 1 1296.51 1558.09 106.81 o 11 5 1 45805.62 44210.06 664.58 o 13 5 1 71463.45 68961.66 1075.45 o 15 5 1 13574.90 13419.62 253.76 o 17 5 1 169.73 195.69 77.25 o 19 5 1 169.48 201.34 72.57 o 21 5 1 1955.00 2047.08 160.16 o 23 5 1 7206.21 8108.27 287.03 o -24 6 1 64.85 108.09 98.23 o -22 6 1 717.19 777.01 96.00 o -20 6 1 314.99 350.96 43.88 o -18 6 1 5099.24 5688.78 157.63 o -16 6 1 9203.63 9539.22 139.19 o -14 6 1 1709.35 1684.37 52.92 o -12 6 1 77.31 111.62 34.79 o -10 6 1 186.40 283.66 46.15 o -8 6 1 2304.27 2353.08 160.54 o -6 6 1 12103.77 11832.54 173.56 o -4 6 1 7788.71 7730.96 127.59 o -2 6 1 19789.27 20002.77 287.41 o 0 6 1 3408.70 3687.41 101.03 o 2 6 1 5681.25 5545.37 146.13 o 4 6 1 854.24 952.22 81.00 o 6 6 1 254.26 422.57 37.09 o 8 6 1 4923.99 4561.76 134.99 o 10 6 1 18409.90 17250.07 320.82 o 12 6 1 13314.34 12963.70 254.01 o 14 6 1 1399.96 1761.72 144.71 o 16 6 1 1040.43 1188.37 125.47 o 18 6 1 676.16 823.42 94.04 o 20 6 1 564.46 539.47 111.84 o 22 6 1 3007.01 3482.32 195.64 o -23 7 1 425.65 685.73 107.31 o -21 7 1 849.16 862.91 100.13 o -19 7 1 452.38 286.65 56.89 o -17 7 1 136.72 323.63 39.26 o -15 7 1 2.98 3.03 63.24 o -13 7 1 288.19 304.57 62.00 o -11 7 1 3744.53 3920.68 141.67 o -9 7 1 12231.73 11645.13 196.49 o -7 7 1 10163.30 9740.77 184.34 o -5 7 1 1034.85 1311.23 104.15 o -3 7 1 3997.55 3915.30 119.10 o -1 7 1 3675.03 3596.45 118.66 o 1 7 1 3813.47 3743.07 164.60 o 3 7 1 17882.44 17924.76 340.42 o 5 7 1 17738.15 17309.85 276.72 o 7 7 1 9.18 42.12 35.40 o 9 7 1 2267.93 2329.97 115.26 o 11 7 1 40.03 107.40 86.23 o 13 7 1 832.86 634.52 93.15 o 15 7 1 2533.56 2588.83 159.89 o 17 7 1 1058.30 1087.00 143.75 o 19 7 1 16.34 162.97 100.02 o 21 7 1 180.96 242.87 117.90 o -22 8 1 935.90 835.29 117.26 o -20 8 1 3266.64 3261.37 180.30 o -18 8 1 6569.60 5833.39 276.46 o -16 8 1 6061.14 6142.73 129.53 o -14 8 1 3470.02 3936.13 174.97 o -12 8 1 5620.88 5920.49 131.22 o -10 8 1 1032.49 911.77 75.54 o -8 8 1 7614.58 6769.72 137.11 o -6 8 1 26841.07 26482.32 454.80 o -4 8 1 30927.77 31353.25 441.60 o -2 8 1 28704.64 29435.12 433.35 o 0 8 1 24373.24 25516.28 461.02 o 2 8 1 20833.37 21598.28 326.69 o 4 8 1 2652.67 2845.23 224.39 o 6 8 1 2266.15 2279.92 145.05 o 8 8 1 11974.31 12107.11 254.43 o 10 8 1 14187.99 14256.42 311.68 o 12 8 1 11944.18 11398.81 302.30 o 14 8 1 10835.33 10082.53 246.97 o 16 8 1 1786.80 1822.46 148.06 o 18 8 1 964.66 1056.59 127.98 o 20 8 1 415.79 408.11 105.51 o 22 8 1 1516.52 1787.55 225.29 o -23 9 1 985.28 810.21 128.65 o -21 9 1 3730.28 3832.58 199.38 o -19 9 1 6607.97 6722.71 224.59 o -17 9 1 9766.56 9680.80 275.47 o -15 9 1 10612.93 11184.71 205.74 o -13 9 1 11475.27 11377.74 235.13 o -11 9 1 14861.71 14255.82 222.98 o -9 9 1 16956.15 16345.50 327.35 o -7 9 1 15923.36 15449.03 245.87 o -5 9 1 37546.39 37171.36 540.84 o -3 9 1 55379.64 54124.67 849.72 o -1 9 1 58713.62 57524.54 960.43 o 1 9 1 20048.19 20340.18 349.10 o 3 9 1 16062.50 16435.47 462.79 o 5 9 1 19361.94 19036.08 561.08 o 7 9 1 33570.77 33975.47 497.36 o 9 9 1 23383.14 23714.36 420.27 o 11 9 1 22239.41 22711.04 441.96 o 13 9 1 12660.16 12597.25 313.48 o 15 9 1 7041.17 6984.63 238.62 o 17 9 1 4281.78 4610.91 215.60 o 19 9 1 2262.88 2194.14 171.74 o 21 9 1 2011.22 2278.68 196.43 o -22 10 1 3226.43 3371.21 248.70 o -20 10 1 9297.60 9360.42 265.48 o -18 10 1 10432.87 9732.45 423.71 o -16 10 1 3091.01 3067.65 129.00 o -14 10 1 5448.21 5435.25 134.61 o -12 10 1 12054.88 12042.06 264.57 o 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