# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 070202h C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 582.26 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8108 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 22.2600 _cell_length_b 10.1973 _cell_length_c 10.1077 _cell_angle_alpha 90.000 _cell_angle_beta 92.209 _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 2 0 0 85024.63 73969.59 1943.29 o 4 0 0 108392.73 99178.59 2561.32 o 6 0 0 339021.59 303910.34 7712.60 o 8 0 0 32163.71 33520.69 956.28 o 10 0 0 66644.44 71363.83 1935.60 o 12 0 0 6529.13 6527.41 308.30 o 14 0 0 5512.63 6360.93 321.04 o 16 0 0 844.72 1296.06 166.65 o 18 0 0 4264.74 4308.21 209.45 o 20 0 0 114.21 20.69 79.96 o 22 0 0 532.28 455.78 111.85 o 24 0 0 675.97 605.48 125.29 o 26 0 0 703.55 769.52 148.84 o 1 1 0 3211.39 3527.34 58.73 o 3 1 0 2741.76 2828.74 50.42 o 5 1 0 68343.58 67877.23 1062.27 o 7 1 0 48543.31 49611.65 642.61 o 9 1 0 54888.47 54655.05 829.61 o 11 1 0 68518.43 72172.55 2244.90 o 13 1 0 16914.48 17983.21 321.52 o 15 1 0 27016.16 28556.49 697.12 o 17 1 0 8123.53 9140.06 252.43 o 19 1 0 2858.62 2847.07 125.46 o 21 1 0 1307.29 1360.59 108.52 o 23 1 0 172.00 102.54 67.24 o 25 1 0 295.28 58.44 82.21 o 27 1 0 395.65 323.48 98.05 o 0 2 0 7265.08 7319.89 127.27 o 2 2 0 1115.75 1186.14 53.67 o 4 2 0 2355.49 2430.15 63.81 o 6 2 0 190.07 223.48 20.56 o 8 2 0 5346.34 5614.85 96.63 o 10 2 0 7070.27 7262.07 142.73 o 12 2 0 24294.95 25028.75 567.96 o 14 2 0 10947.42 11277.96 288.71 o 16 2 0 18363.29 19166.10 407.96 o 18 2 0 19283.60 21711.73 521.88 o 20 2 0 9708.33 10249.02 250.90 o 22 2 0 14321.59 15091.43 386.96 o 24 2 0 8779.34 9409.32 338.19 o 26 2 0 2316.91 2732.79 174.84 o 1 3 0 679.83 628.36 31.93 o 3 3 0 1531.17 1498.56 67.44 o 5 3 0 164.94 114.52 21.65 o 7 3 0 5586.45 5179.01 94.44 o 9 3 0 300.21 210.08 36.64 o 11 3 0 1549.40 1343.19 53.17 o 13 3 0 7940.14 8543.31 176.15 o 15 3 0 391.26 355.43 69.95 o 17 3 0 1154.35 1237.49 163.42 o 19 3 0 210.40 352.83 106.48 o 21 3 0 268.39 352.15 85.60 o 23 3 0 344.82 301.10 123.27 o 25 3 0 22.33 159.78 109.42 o 0 4 0 6750.22 6021.67 124.71 o 2 4 0 12503.06 11933.84 168.29 o 4 4 0 2440.24 2028.17 64.72 o 6 4 0 22654.23 22293.43 332.84 o 8 4 0 6990.65 6604.90 128.51 o 10 4 0 5884.46 6011.08 138.04 o 12 4 0 28027.05 30093.87 622.59 o 14 4 0 5172.61 5128.20 163.81 o 16 4 0 8956.98 9499.56 925.23 o 18 4 0 7938.01 8311.24 327.29 o 20 4 0 5818.86 6048.36 288.15 o 22 4 0 1900.20 2286.69 263.41 o 24 4 0 1622.21 2002.97 260.69 o 26 4 0 2602.50 2838.10 230.55 o 1 5 0 447.37 448.14 29.34 o 3 5 0 316.09 479.99 42.97 o 5 5 0 13806.92 14690.28 245.18 o 7 5 0 12941.73 13423.67 235.47 o 9 5 0 5879.46 5893.23 119.64 o 11 5 0 7966.88 7687.16 176.64 o 13 5 0 4158.39 4079.62 135.29 o 15 5 0 5712.44 5395.55 241.36 o 17 5 0 72.54 -37.80 76.11 o 19 5 0 1162.06 1331.85 161.90 o 21 5 0 322.36 219.91 108.16 o 23 5 0 1343.37 1097.47 174.49 o 25 5 0 90.47 124.62 128.77 o 0 6 0 94795.61 97412.53 1467.80 o 2 6 0 31885.57 31890.17 410.32 o 4 6 0 47923.21 48832.66 678.74 o 6 6 0 29230.65 29351.57 442.07 o 8 6 0 7222.64 7367.53 173.72 o 10 6 0 15131.32 14835.29 268.40 o 12 6 0 2247.58 2132.92 99.82 o 14 6 0 373.62 230.61 65.90 o 16 6 0 72.90 62.42 161.42 o 18 6 0 7.17 -73.82 84.30 o 20 6 0 153.95 -95.65 95.65 o 22 6 0 84.37 -94.92 101.56 o 24 6 0 0.74 -100.45 107.67 o 1 7 0 47.42 0.62 26.80 o 3 7 0 5875.92 6098.21 150.22 o 5 7 0 6021.09 6111.48 217.67 o 7 7 0 2511.37 2399.70 94.19 o 9 7 0 14130.59 14230.54 290.10 o 11 7 0 5397.73 5512.50 151.77 o 13 7 0 4871.59 4968.64 178.19 o 15 7 0 6268.58 6066.05 268.94 o 17 7 0 764.28 713.80 130.53 o 19 7 0 308.15 329.64 184.00 o 21 7 0 50.77 -69.08 97.01 o 0 8 0 333.18 143.15 59.08 o 2 8 0 1359.49 1094.55 87.22 o 4 8 0 422.04 219.57 56.52 o 6 8 0 0.05 -32.46 32.46 o 8 8 0 13.06 -53.58 53.58 o 10 8 0 2338.98 2352.59 104.26 o 12 8 0 3094.95 3360.04 126.50 o 14 8 0 1719.94 1715.02 122.25 o 16 8 0 1556.57 1762.86 170.98 o 18 8 0 3239.33 3187.38 217.23 o 20 8 0 3144.41 3088.36 382.47 o 1 9 0 428.69 148.97 85.13 o 3 9 0 1749.23 1589.50 106.16 o 5 9 0 561.26 360.26 74.92 o 7 9 0 1677.00 1587.29 113.45 o 9 9 0 3312.78 3197.86 146.05 o 11 9 0 9.79 -44.05 46.88 o 13 9 0 2274.42 2491.19 156.61 o 15 9 0 521.02 518.77 166.26 o 17 9 0 454.20 456.58 129.55 o 19 9 0 248.07 230.05 117.12 o 0 10 0 273.56 374.63 150.13 o 2 10 0 4695.03 4979.40 243.55 o 4 10 0 1290.48 1367.21 151.45 o 6 10 0 784.59 865.87 100.99 o 8 10 0 2137.97 2080.13 130.03 o 10 10 0 595.63 621.77 91.97 o 12 10 0 2347.87 2552.51 147.39 o 14 10 0 294.15 185.03 104.08 o 16 10 0 139.36 8.59 137.81 o 1 11 0 317.21 551.88 118.18 o 3 11 0 0.62 -37.16 84.53 o 5 11 0 16.54 76.35 95.32 o 7 11 0 63.34 48.15 99.44 o 9 11 0 10.07 -20.79 93.16 o 11 11 0 163.42 82.97 75.83 o 13 11 0 3.19 -60.89 79.14 o 0 12 0 626.74 780.87 211.67 o 2 12 0 547.72 619.89 137.81 o 4 12 0 766.17 585.93 142.12 o 6 12 0 318.63 213.78 109.46 o 8 12 0 132.22 101.73 109.33 o -27 1 1 902.92 848.24 125.74 o -25 1 1 711.44 729.78 126.30 o -23 1 1 795.78 756.32 90.55 o -21 1 1 1725.21 1866.82 109.20 o -19 1 1 6050.78 6311.45 182.51 o -17 1 1 21384.72 22571.33 395.70 o -15 1 1 24585.23 25284.40 416.81 o -13 1 1 17374.21 17430.75 386.63 o -11 1 1 63010.19 63262.73 981.19 o -9 1 1 70260.02 71523.31 839.20 o -7 1 1 50470.91 49642.55 535.19 o -5 1 1 169021.61 167343.34 2361.93 o -3 1 1 88523.38 87321.19 1677.26 o -1 1 1 25380.82 25579.20 384.31 o 1 1 1 10884.18 11275.37 186.14 o 3 1 1 26568.82 26262.79 824.01 o 5 1 1 80922.52 78842.59 1771.75 o 7 1 1 8.43 114.22 56.69 o 9 1 1 430.21 525.74 33.52 o 11 1 1 5562.23 5445.18 197.06 o 13 1 1 93.36 74.62 59.65 o 15 1 1 321.68 471.06 180.31 o 17 1 1 4613.61 4686.50 222.40 o 19 1 1 1124.40 1102.83 141.95 o 21 1 1 825.30 1330.96 160.30 o 23 1 1 1713.52 1893.51 161.48 o 25 1 1 2258.96 2171.64 135.81 o 27 1 1 2990.28 2888.95 283.60 o -26 2 1 954.67 1037.03 166.47 o -24 2 1 2508.75 2815.98 166.16 o -22 2 1 2970.16 3087.29 217.52 o -20 2 1 7718.02 7943.19 248.18 o -18 2 1 3301.75 3244.14 125.83 o -16 2 1 8029.37 7880.15 188.18 o -14 2 1 12429.59 12918.28 265.93 o -12 2 1 113.08 192.81 33.09 o -10 2 1 1673.52 1753.55 61.60 o -8 2 1 11069.40 11910.48 134.65 o -6 2 1 22858.29 23111.89 264.76 o -4 2 1 7413.16 7651.41 111.51 o -2 2 1 93977.84 91998.05 1950.15 o 0 2 1 56289.33 55275.60 1138.84 o 2 2 1 69997.69 70141.30 2163.25 o 4 2 1 107168.60 104869.33 2474.57 o 6 2 1 18855.46 19090.84 482.05 o 8 2 1 9895.25 9654.93 246.82 o 10 2 1 6505.69 6751.91 178.80 o 12 2 1 18.04 45.98 31.35 o 14 2 1 109.94 56.23 66.17 o 16 2 1 3569.50 3588.71 191.17 o 18 2 1 5964.48 6303.25 367.18 o 20 2 1 4823.45 5047.93 203.12 o 22 2 1 3774.57 3982.82 193.31 o 24 2 1 2213.83 2286.23 205.98 o 26 2 1 1138.84 1248.16 141.12 o -25 3 1 3295.76 3318.87 238.83 o -23 3 1 1678.14 1762.11 186.34 o -21 3 1 4124.84 3633.61 221.33 o -19 3 1 1066.25 819.10 165.66 o -17 3 1 47.07 53.05 55.55 o -15 3 1 286.33 230.65 47.60 o -13 3 1 1904.70 1932.24 64.52 o -11 3 1 11819.60 12598.87 257.31 o -9 3 1 10282.74 10704.81 163.21 o -7 3 1 1929.13 1632.93 41.25 o -5 3 1 9498.73 9759.79 127.00 o -3 3 1 18.87 10.48 14.48 o -1 3 1 2215.61 1914.65 36.62 o 1 3 1 22353.25 22523.72 342.89 o 3 3 1 57563.02 55968.48 838.06 o 5 3 1 58047.06 56618.14 903.86 o 7 3 1 126079.11 124106.05 2196.27 o 9 3 1 86804.37 87640.32 1766.63 o 11 3 1 81580.31 81884.86 2932.74 o 13 3 1 72379.84 77767.94 1370.62 o 15 3 1 50121.81 53695.23 2044.16 o 17 3 1 30023.21 33166.63 639.22 o 19 3 1 13128.80 14093.54 358.79 o 21 3 1 7422.82 8057.32 336.11 o 23 3 1 2447.65 2566.76 275.74 o 25 3 1 476.56 675.58 224.43 o -26 4 1 961.01 1067.34 176.36 o -24 4 1 3950.92 4344.56 511.65 o -22 4 1 3669.11 3572.94 232.37 o -20 4 1 5123.77 5255.76 295.85 o -18 4 1 7161.23 7580.62 382.10 o -16 4 1 11011.43 10339.36 347.80 o -14 4 1 3379.44 3041.60 71.93 o -12 4 1 75.46 26.89 25.46 o -10 4 1 2701.16 2733.32 65.69 o -8 4 1 6300.93 5938.01 110.31 o -6 4 1 18961.23 19013.61 229.98 o -4 4 1 14420.81 13990.27 227.05 o -2 4 1 58463.35 57567.04 678.48 o 0 4 1 50352.27 49623.67 538.83 o 2 4 1 64186.87 64103.21 840.80 o 4 4 1 61709.00 62268.34 823.89 o 6 4 1 18345.83 18035.08 282.73 o 8 4 1 14638.26 15056.57 475.27 o 10 4 1 5862.56 6181.21 122.40 o 12 4 1 211.18 194.43 35.85 o 14 4 1 1189.67 1258.22 75.06 o 16 4 1 3287.57 3453.17 152.51 o 18 4 1 1437.96 1644.41 245.47 o 20 4 1 6376.07 7277.50 318.28 o 22 4 1 5669.60 6280.95 307.56 o 24 4 1 1191.40 1457.32 191.03 o -25 5 1 168.52 180.10 121.24 o -23 5 1 1028.73 1033.73 164.67 o -21 5 1 3157.61 3180.93 220.65 o -19 5 1 4760.69 4560.07 247.12 o -17 5 1 10348.42 10269.30 363.96 o -15 5 1 23590.11 25513.49 924.89 o -13 5 1 21618.13 22459.45 458.27 o -11 5 1 37189.92 37883.27 735.90 o -9 5 1 49905.34 49940.34 1261.36 o -7 5 1 48969.21 50225.85 614.06 o -5 5 1 56112.65 56217.61 765.14 o -3 5 1 24919.90 25647.46 380.63 o -1 5 1 27541.33 27799.71 322.53 o 1 5 1 15331.61 15122.01 212.19 o 3 5 1 4705.79 4742.92 107.83 o 5 5 1 1752.71 1460.37 63.77 o 7 5 1 82.64 50.06 54.83 o 9 5 1 1.18 3.65 37.06 o 11 5 1 1253.27 1078.98 62.22 o 13 5 1 1885.05 1963.09 87.89 o 15 5 1 77.03 -57.69 63.26 o 17 5 1 4.40 -68.90 68.90 o 19 5 1 99.77 -27.43 91.82 o 21 5 1 123.69 69.86 101.03 o 23 5 1 1026.05 1266.90 189.77 o -24 6 1 201.52 121.96 125.73 o -22 6 1 23.36 -99.91 99.91 o -20 6 1 1094.90 1171.78 169.64 o -18 6 1 1472.45 1369.91 166.23 o -16 6 1 99.38 48.03 82.71 o -14 6 1 6.40 20.11 57.40 o -12 6 1 136.21 171.11 49.19 o -10 6 1 666.98 629.40 63.54 o -8 6 1 1909.35 2066.48 128.47 o -6 6 1 1453.64 1329.52 73.00 o -4 6 1 1293.66 1024.16 73.76 o -2 6 1 17177.80 18379.17 259.86 o 0 6 1 9414.68 9290.63 136.85 o 2 6 1 35.82 102.02 100.14 o 4 6 1 6480.84 6155.99 179.44 o 6 6 1 8437.94 8523.72 174.83 o 8 6 1 2776.46 2555.76 92.64 o 10 6 1 190.69 82.89 43.87 o 12 6 1 537.25 342.87 55.05 o 14 6 1 239.10 78.67 58.33 o 16 6 1 751.74 619.19 123.93 o 18 6 1 4.46 -78.25 78.25 o 20 6 1 2.77 -80.44 92.77 o 22 6 1 872.14 951.47 165.13 o -21 7 1 206.20 185.54 194.52 o -19 7 1 69.14 -66.22 86.19 o -17 7 1 1274.14 1207.11 151.21 o -15 7 1 1963.75 2043.40 145.43 o -13 7 1 674.28 492.04 64.49 o -11 7 1 1427.87 1309.11 82.16 o -9 7 1 2626.73 2319.62 98.16 o -7 7 1 5299.22 5007.26 137.83 o -5 7 1 9751.45 10022.39 204.64 o -3 7 1 2332.32 2278.84 87.78 o -1 7 1 6428.11 6633.10 129.61 o 1 7 1 5111.24 4842.69 123.06 o 3 7 1 1672.78 1592.45 72.73 o 5 7 1 12629.59 13314.49 245.05 o 7 7 1 4146.27 3722.89 117.86 o 9 7 1 1302.15 1044.96 78.00 o 11 7 1 3357.98 3132.12 115.92 o 13 7 1 2186.83 2045.12 118.46 o 15 7 1 3583.28 3459.90 204.42 o 17 7 1 3370.53 3279.80 213.97 o 19 7 1 1060.41 1205.54 162.47 o 21 7 1 1216.76 1263.18 177.30 o -20 8 1 521.65 444.52 138.94 o -18 8 1 10.93 -87.42 87.42 o -16 8 1 455.14 242.11 101.98 o -14 8 1 1014.83 930.69 103.23 o -12 8 1 109.42 -18.29 47.79 o -10 8 1 243.71 93.00 50.53 o -8 8 1 289.46 256.63 56.92 o -6 8 1 516.69 353.16 56.63 o -4 8 1 1405.41 1243.58 76.01 o -2 8 1 485.56 393.49 80.73 o 0 8 1 565.23 363.15 67.32 o 2 8 1 2424.74 2033.34 105.67 o 4 8 1 1485.42 1269.49 99.17 o 6 8 1 3.98 19.88 50.02 o 8 8 1 610.39 677.40 70.63 o 10 8 1 869.87 1058.74 84.12 o 12 8 1 1258.84 1426.22 92.74 o 14 8 1 77.47 225.80 74.57 o 16 8 1 2.03 75.98 85.22 o 18 8 1 849.67 871.69 149.04 o 20 8 1 153.32 138.02 113.15 o -19 9 1 319.62 263.63 116.13 o -17 9 1 557.41 322.41 175.15 o -15 9 1 169.58 96.56 71.08 o -13 9 1 69.74 11.52 55.92 o -11 9 1 392.76 309.24 66.49 o -9 9 1 30.34 -43.82 43.82 o -7 9 1 318.51 175.57 71.38 o -5 9 1 0.71 -47.14 47.14 o -3 9 1 607.18 592.49 84.04 o -1 9 1 14.73 -2.15 53.74 o 1 9 1 1775.06 1664.82 146.66 o 3 9 1 3860.83 4185.80 209.07 o 5 9 1 2608.37 2670.18 133.57 o 7 9 1 8727.77 9032.40 562.94 o 9 9 1 3692.53 3677.24 188.11 o 11 9 1 2645.71 2771.24 156.50 o 13 9 1 3862.63 3714.86 163.75 o 15 9 1 3158.63 3089.07 199.65 o 17 9 1 2286.22 2186.97 185.96 o -16 10 1 232.68 239.88 113.05 o -14 10 1 230.73 264.19 103.58 o -12 10 1 434.74 430.73 90.76 o -10 10 1 15.95 -26.15 63.39 o -8 10 1 48.48 -20.77 62.65 o -6 10 1 1.17 -51.35 62.14 o -4 10 1 1049.09 1097.25 108.70 o -2 10 1 1549.68 1440.13 161.06 o 0 10 1 1360.39 1411.56 205.08 o 2 10 1 1061.18 975.41 137.51 o 4 10 1 630.42 688.89 209.44 o 6 10 1 1377.55 1299.88 152.87 o 8 10 1 587.92 479.81 87.42 o 10 10 1 11.61 -58.99 58.99 o 12 10 1 8.70 -75.02 75.02 o 14 10 1 11.92 -78.16 78.16 o 16 10 1 383.29 85.32 143.30 o -13 11 1 935.44 973.55 143.21 o -11 11 1 1294.26 1597.57 139.69 o -9 11 1 1518.76 2027.54 138.17 o -7 11 1 2672.91 3204.76 208.57 o -5 11 1 1659.65 1804.09 174.24 o -3 11 1 755.41 980.83 145.55 o -1 11 1 1570.71 1664.61 180.10 o 1 11 1 335.40 63.23 98.42 o 3 11 1 310.51 162.01 95.12 o 5 11 1 111.52 -92.30 92.30 o 7 11 1 2.34 -82.10 82.10 o 9 11 1 70.00 -85.31 85.31 o 11 11 1 114.42 -90.14 90.14 o 13 11 1 34.66 -81.22 81.22 o -8 12 1 3.93 105.58 145.11 o -6 12 1 166.54 116.07 107.19 o -4 12 1 339.05 282.90 125.94 o -2 12 1 114.83 90.90 110.52 o 0 12 1 224.36 255.35 164.46 o 2 12 1 429.53 557.79 133.98 o 4 12 1 208.29 136.78 113.96 o 6 12 1 54.89 -21.60 96.82 o -26 0 2 3853.25 4682.44 379.94 o -24 0 2 7464.98 8390.40 332.81 o -22 0 2 25206.87 26861.50 682.50 o -20 0 2 31101.92 32455.32 766.21 o -18 0 2 21174.04 20368.05 521.21 o -16 0 2 56306.56 53042.14 1099.78 o -14 0 2 31068.50 29964.51 509.17 o -12 0 2 76016.34 76439.95 1167.14 o -10 0 2 46836.70 45074.44 872.08 o -8 0 2 8538.37 8605.25 169.41 o -6 0 2 73770.14 75380.05 1124.94 o -4 0 2 32462.15 34867.87 535.07 o -2 0 2 53235.18 51152.07 768.67 o 0 0 2 19058.71 19260.25 522.17 o 2 0 2 31978.17 32743.48 842.45 o 4 0 2 109277.69 106637.24 1900.86 o 6 0 2 53630.93 56597.14 1036.01 o 8 0 2 11124.42 12340.51 265.19 o 10 0 2 1339.44 1376.88 142.60 o 12 0 2 1178.03 771.26 134.51 o 14 0 2 20152.11 20732.68 744.82 o 16 0 2 8989.44 8723.37 436.45 o 18 0 2 19597.58 20687.92 801.66 o 20 0 2 20047.09 20758.95 824.14 o 22 0 2 24355.71 26009.17 993.71 o 24 0 2 10654.85 12578.94 643.45 o 26 0 2 5548.90 5930.43 447.05 o -27 1 2 1404.26 1226.76 175.49 o -25 1 2 426.18 402.15 98.52 o -23 1 2 337.55 287.74 85.69 o -21 1 2 318.29 450.76 122.71 o -19 1 2 860.61 1009.81 83.43 o -17 1 2 1710.79 1777.21 92.89 o -15 1 2 10853.25 10628.32 185.16 o -13 1 2 28974.86 28530.87 342.01 o -11 1 2 37040.25 37216.85 424.12 o -9 1 2 39525.00 38057.12 426.22 o -7 1 2 62257.47 61724.00 660.70 o -5 1 2 123995.98 124406.08 1292.87 o -3 1 2 10701.24 11375.49 171.74 o -1 1 2 56649.32 56028.71 723.51 o 1 1 2 9979.76 10402.82 144.83 o 3 1 2 12613.09 12846.36 185.54 o 5 1 2 2274.15 2234.36 71.46 o 7 1 2 31565.89 32740.75 444.41 o 9 1 2 13401.12 12804.33 208.82 o 11 1 2 52159.60 53177.20 835.27 o 13 1 2 35070.90 35402.73 783.72 o 15 1 2 15823.60 16381.37 452.31 o 17 1 2 19336.15 20075.29 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