# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_94src242 _shelx_title ' 94SRC242' _shelx_refln_list_code 4 _shelx_F_calc_maximum 264.29 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8420 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2890 _cell_length_b 12.8910 _cell_length_c 14.5310 _cell_angle_alpha 95.056 _cell_angle_beta 95.636 _cell_angle_gamma 105.505 _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 0 703.20 622.35 63.34 o 3 0 0 7432.19 8517.21 212.52 o 4 0 0 1974.94 2115.16 127.63 o 5 0 0 14702.11 14144.40 342.69 o 6 0 0 3515.89 2975.97 190.04 o 7 0 0 3591.06 2897.90 205.34 o 8 0 0 3769.41 3388.79 244.05 o 9 0 0 31.14 53.46 78.19 o 10 0 0 359.84 397.12 154.85 o 11 0 0 1137.17 1063.10 197.53 o -11 1 0 2015.87 1931.93 237.73 o -10 1 0 1471.11 1392.12 200.48 o -9 1 0 8668.68 8682.57 412.64 o -8 1 0 2899.93 2686.40 231.98 o -7 1 0 495.59 404.69 122.11 o -6 1 0 439.27 488.71 94.77 o -5 1 0 8372.78 8088.97 271.90 o -4 1 0 41308.58 43394.67 496.92 o -3 1 0 1051.82 789.27 82.61 o 2 1 0 850.25 821.54 26.34 o 3 1 0 8438.15 8457.69 248.07 o 4 1 0 15491.63 16952.51 165.77 o 5 1 0 6317.39 6712.06 157.67 o 6 1 0 504.82 441.79 87.61 o 7 1 0 3090.08 2732.38 127.79 o 8 1 0 4792.97 4050.91 130.33 o 9 1 0 8277.30 8606.81 419.60 o 10 1 0 2265.13 2172.02 235.56 o 11 1 0 1708.95 1614.49 217.80 o -12 2 0 2763.30 2604.40 305.55 o -11 2 0 1524.86 1444.60 219.93 o -10 2 0 3.46 77.71 200.80 o -9 2 0 757.82 638.06 145.27 o -8 2 0 475.77 499.47 131.70 o -7 2 0 13680.56 13699.92 413.29 o -6 2 0 18323.31 20357.15 448.19 o -5 2 0 7597.08 7364.61 256.40 o -4 2 0 66.96 56.32 107.15 o -3 2 0 11978.19 12899.23 265.56 o -2 2 0 48052.54 57166.18 533.64 o 1 2 0 40556.30 54379.20 2653.63 o 2 2 0 1691.98 1611.55 186.74 o 3 2 0 1950.74 2121.14 129.44 o 4 2 0 2716.83 2285.18 150.16 o 5 2 0 25948.88 24401.16 3000.32 o 6 2 0 12760.67 12558.45 464.92 o 7 2 0 3398.09 3132.47 82.68 o 8 2 0 2017.40 1688.39 190.21 o 9 2 0 270.73 226.88 118.82 o 10 2 0 1783.77 1503.53 212.93 o 11 2 0 1186.42 1133.93 219.91 o -12 3 0 408.44 266.74 122.86 o -11 3 0 6892.18 6884.23 437.00 o -10 3 0 4516.52 4850.37 365.17 o -9 3 0 5057.42 4833.12 339.07 o -8 3 0 6891.61 7987.33 373.61 o -7 3 0 30.64 86.48 143.76 o -6 3 0 2876.66 2583.95 185.49 o -5 3 0 421.70 346.60 97.40 o -4 3 0 8257.80 8064.56 261.94 o -3 3 0 45471.38 49085.28 586.06 o -2 3 0 5079.52 6012.31 205.11 o -1 3 0 724.19 639.85 88.42 o 0 3 0 1211.65 1052.72 98.47 o 1 3 0 22019.16 25442.34 357.89 o 2 3 0 14943.99 16538.54 487.93 o 3 3 0 16155.16 14555.86 1582.25 o 4 3 0 4639.17 4492.08 208.95 o 5 3 0 283.78 333.32 94.86 o 6 3 0 162.86 112.96 63.76 o 7 3 0 1043.51 1087.88 158.53 o 8 3 0 7717.62 8491.07 415.68 o 9 3 0 3695.16 3785.43 331.32 o 10 3 0 1901.35 1718.12 222.72 o -12 4 0 1819.85 1775.87 248.33 o -11 4 0 899.71 827.55 207.91 o -10 4 0 231.46 271.39 141.82 o -9 4 0 1291.15 1490.74 227.52 o -8 4 0 4213.47 3843.04 270.14 o -7 4 0 7688.75 8827.32 376.13 o -6 4 0 11005.54 12570.07 403.82 o -5 4 0 33680.93 35413.65 580.02 o -4 4 0 95.55 154.48 66.93 o -3 4 0 7776.32 8425.91 284.01 o -2 4 0 2153.94 2169.41 115.13 o -1 4 0 22508.21 22779.02 363.59 o 0 4 0 175.13 213.05 62.91 o 1 4 0 16196.07 18315.07 348.40 o 2 4 0 154.11 220.00 69.19 o 3 4 0 3006.32 3477.74 259.41 o 4 4 0 8030.99 9018.41 227.48 o 5 4 0 3668.90 3554.06 166.71 o 6 4 0 7350.35 7244.50 351.80 o 7 4 0 3272.59 3211.74 267.03 o 8 4 0 480.13 606.83 173.09 o 9 4 0 191.89 229.92 136.80 o 10 4 0 132.17 136.13 172.92 o -12 5 0 1519.23 1670.97 295.43 o -11 5 0 646.52 739.97 193.06 o -10 5 0 3998.69 3937.32 318.63 o -9 5 0 3594.60 3587.55 291.42 o -8 5 0 305.61 340.25 107.17 o -7 5 0 35.28 139.04 137.99 o -6 5 0 128.45 212.88 84.25 o -5 5 0 18283.62 21454.97 534.49 o -4 5 0 30517.82 32061.29 589.95 o -3 5 0 7960.93 8219.06 291.21 o -2 5 0 72.97 74.81 25.89 o -1 5 0 275.92 264.43 71.24 o 0 5 0 31.36 78.97 117.43 o 1 5 0 6261.55 6190.33 229.50 o 2 5 0 56204.41 66096.14 743.83 o 3 5 0 8651.36 9058.48 309.09 o 4 5 0 6554.88 7638.52 219.90 o 5 5 0 1848.38 1856.41 133.42 o 6 5 0 13.80 72.54 146.06 o 7 5 0 4635.99 4746.21 273.13 o 8 5 0 2775.56 3109.07 212.38 o 9 5 0 967.77 1032.82 159.77 o -12 6 0 4385.40 4442.35 401.42 o -11 6 0 2768.40 2744.24 347.05 o -10 6 0 12.12 124.54 184.50 o -9 6 0 1051.88 1253.44 213.64 o -8 6 0 6719.73 6299.51 359.92 o -7 6 0 3596.28 3111.48 249.00 o -6 6 0 2554.08 2339.12 214.18 o -5 6 0 304.96 364.40 83.34 o -4 6 0 2548.68 2251.43 192.76 o -3 6 0 13216.87 15838.32 435.45 o -2 6 0 3030.23 2530.02 119.96 o -1 6 0 5551.33 5250.61 238.74 o 0 6 0 32571.95 34029.61 538.08 o 1 6 0 1220.17 996.04 125.60 o 2 6 0 552.18 506.36 95.40 o 3 6 0 4346.56 4089.18 255.24 o 4 6 0 1296.18 1319.94 176.76 o 5 6 0 5286.77 5897.48 323.76 o 6 6 0 1718.96 1612.14 155.96 o 7 6 0 1311.90 1329.63 144.12 o 8 6 0 1519.45 1700.43 184.02 o 9 6 0 544.71 519.94 112.72 o -11 7 0 2100.77 2097.27 274.73 o -10 7 0 1586.86 1605.01 269.67 o -9 7 0 425.75 444.84 138.48 o -8 7 0 2679.45 2314.06 244.84 o -7 7 0 1071.25 1001.26 199.54 o -6 7 0 1634.52 1714.70 216.63 o -5 7 0 5002.79 4194.06 273.03 o -4 7 0 14003.84 17764.70 528.86 o -3 7 0 14499.42 14058.85 171.50 o -2 7 0 1323.33 1240.09 166.34 o -1 7 0 1670.26 1424.02 143.94 o 0 7 0 6300.81 7330.19 305.34 o 1 7 0 5884.95 5632.10 270.31 o 2 7 0 7634.52 7648.00 331.51 o 3 7 0 3830.16 3924.73 275.95 o 4 7 0 2477.20 2573.16 216.85 o 5 7 0 1246.27 1162.34 193.66 o 6 7 0 1057.69 1159.92 209.94 o 7 7 0 3527.40 3680.81 323.84 o 8 7 0 3184.53 3193.03 312.30 o -11 8 0 406.57 338.29 159.64 o -10 8 0 517.94 441.36 179.12 o -9 8 0 3574.66 3364.77 317.16 o -8 8 0 2205.88 2250.31 270.58 o -7 8 0 9748.60 10934.94 510.01 o -6 8 0 8323.24 9200.65 419.11 o -5 8 0 642.10 642.84 173.36 o -4 8 0 433.79 447.58 118.67 o -3 8 0 437.10 365.79 46.77 o -2 8 0 16162.46 17880.60 300.52 o -1 8 0 4431.41 3625.13 218.99 o 0 8 0 2659.13 2250.87 209.54 o 1 8 0 44.49 111.21 152.06 o 2 8 0 18.34 160.56 155.17 o 3 8 0 1720.07 1645.48 205.98 o 4 8 0 3122.60 3283.08 285.54 o 5 8 0 3789.79 3979.67 326.30 o 6 8 0 4985.58 4688.90 352.57 o 7 8 0 153.17 72.50 226.67 o -11 9 0 4788.61 4204.77 400.49 o -10 9 0 4505.17 3989.36 343.85 o -9 9 0 897.01 980.44 207.81 o -8 9 0 192.27 246.68 161.55 o -7 9 0 150.35 291.79 150.89 o -6 9 0 4508.51 4675.16 349.63 o -5 9 0 4446.33 4421.91 315.68 o -4 9 0 1279.96 1250.09 196.66 o -3 9 0 20215.38 19456.48 512.90 o -2 9 0 638.89 722.89 89.73 o -1 9 0 1815.79 1722.53 208.30 o 0 9 0 1495.50 1403.15 189.33 o 1 9 0 1832.46 1822.45 203.17 o 2 9 0 7836.01 7892.62 374.54 o 3 9 0 1169.37 1276.96 193.70 o 4 9 0 155.97 202.49 153.09 o 5 9 0 143.07 315.24 188.29 o 6 9 0 2242.58 2451.24 294.67 o -10 10 0 304.34 335.91 162.11 o -9 10 0 3270.32 3172.38 318.60 o -8 10 0 2679.47 2824.63 319.46 o -7 10 0 5188.19 5408.38 269.56 o -6 10 0 174.07 337.64 133.02 o -5 10 0 369.65 380.13 170.84 o -4 10 0 1327.20 1377.18 223.94 o -3 10 0 3602.97 3194.78 140.18 o -2 10 0 14266.35 16997.86 2300.18 o -1 10 0 7225.08 6275.17 365.77 o 0 10 0 2100.52 1895.77 228.29 o 1 10 0 2354.95 2288.00 255.32 o 2 10 0 604.26 616.76 200.02 o 3 10 0 921.93 953.27 172.46 o 4 10 0 6106.02 5951.11 381.71 o 5 10 0 1925.45 2029.68 270.27 o -9 11 0 4231.88 4120.20 347.93 o -8 11 0 100.11 119.58 196.42 o -7 11 0 925.57 1174.04 217.29 o -6 11 0 1810.26 2278.41 289.73 o -5 11 0 3652.11 3843.77 343.38 o -4 11 0 4302.37 3865.77 302.51 o -3 11 0 686.05 721.78 184.01 o -2 11 0 10.61 63.53 190.97 o -1 11 0 4377.55 4329.74 333.36 o 0 11 0 5206.16 5191.73 349.72 o 1 11 0 1940.10 2048.88 250.16 o 2 11 0 3606.77 3748.46 326.80 o 3 11 0 6705.17 6857.80 453.76 o -8 12 0 4175.68 4743.23 427.80 o -7 12 0 412.83 627.66 195.56 o -6 12 0 514.20 660.93 215.25 o -5 12 0 709.07 475.23 188.96 o -4 12 0 553.93 670.07 188.30 o -3 12 0 3252.54 3435.70 330.18 o -2 12 0 3202.89 3412.90 338.05 o -1 12 0 8409.45 8839.46 707.91 o 0 12 0 453.88 546.45 157.07 o 1 12 0 219.65 180.13 116.49 o 2 12 0 753.41 756.45 175.06 o 3 12 0 1938.51 1897.31 251.53 o -7 13 0 1761.12 2053.16 278.25 o -6 13 0 1528.13 1877.30 275.79 o -5 13 0 1183.06 1167.18 207.78 o -4 13 0 3849.40 4031.99 373.43 o -3 13 0 1001.22 1016.64 222.53 o -2 13 0 428.46 460.67 187.82 o -1 13 0 560.64 571.29 154.96 o 0 13 0 763.51 783.31 182.44 o 1 13 0 6985.22 6892.07 454.90 o -4 14 0 221.86 286.17 182.39 o -3 14 0 3593.24 4160.47 412.09 o -2 14 0 571.73 753.85 193.89 o 2 -14 1 214.61 302.79 196.04 o 3 -14 1 1652.60 1740.22 270.95 o 4 -14 1 1914.31 1996.83 278.10 o -1 -13 1 902.93 1137.11 229.77 o 0 -13 1 2529.67 2570.17 291.56 o 1 -13 1 1359.65 1586.15 243.62 o 2 -13 1 3396.57 3755.70 351.00 o 3 -13 1 2219.81 2455.92 310.17 o 5 -13 1 105.18 116.50 194.51 o 6 -13 1 914.39 1142.69 275.44 o 7 -13 1 3814.34 4550.84 442.94 o -3 -12 1 2224.01 2331.13 270.83 o -2 -12 1 2943.52 3128.63 303.85 o -1 -12 1 2115.20 2306.68 288.69 o 0 -12 1 1425.12 1681.60 239.71 o 1 -12 1 40.78 205.70 182.24 o 2 -12 1 940.01 864.30 175.67 o 3 -12 1 4116.06 4589.96 388.83 o 4 -12 1 3535.24 3797.06 363.11 o 5 -12 1 2217.14 2230.75 295.61 o 6 -12 1 354.03 545.35 186.42 o 7 -12 1 62.79 8.72 1176.71 o 8 -12 1 624.88 697.24 198.63 o -4 -11 1 4026.29 4322.75 395.98 o -3 -11 1 600.03 627.66 171.01 o -2 -11 1 14.87 33.83 437.55 o -1 -11 1 822.59 893.00 188.09 o 0 -11 1 1470.05 1451.79 216.43 o 1 -11 1 2842.03 2895.99 285.34 o 2 -11 1 58.39 193.36 154.52 o 3 -11 1 1331.47 1298.57 202.99 o 4 -11 1 491.39 386.14 123.69 o 5 -11 1 1355.64 1425.81 241.24 o 6 -11 1 3709.15 3949.93 344.38 o 7 -11 1 4119.00 4267.80 372.62 o 8 -11 1 6186.71 7346.38 504.06 o 9 -11 1 1142.61 1297.72 248.44 o -5 -10 1 241.04 161.46 98.44 o -4 -10 1 305.70 450.08 178.38 o -3 -10 1 5534.85 5190.88 356.50 o -2 -10 1 2421.97 2452.41 252.05 o -1 -10 1 2951.21 2893.45 255.36 o 0 -10 1 974.75 949.26 191.02 o 1 -10 1 18.98 47.56 343.34 o 2 -10 1 2157.10 2243.60 262.34 o 3 -10 1 8272.49 8340.59 1126.20 o 4 -10 1 4552.06 5007.90 356.84 o 5 -10 1 3041.26 3373.69 296.32 o 6 -10 1 115.94 193.85 124.14 o 7 -10 1 2.00 39.08 313.40 o 8 -10 1 3279.62 3317.68 333.98 o 9 -10 1 1333.68 1389.48 254.43 o 10 -10 1 2739.55 2709.09 299.34 o -6 -9 1 7173.19 7816.22 495.92 o -5 -9 1 1477.88 1579.10 248.71 o -4 -9 1 689.98 666.41 145.41 o -3 -9 1 1693.00 1872.70 222.30 o -2 -9 1 47.96 200.32 174.99 o -1 -9 1 7527.04 7888.43 374.44 o 0 -9 1 2280.60 2196.30 196.47 o 1 -9 1 7261.91 8643.00 385.35 o 2 -9 1 3911.81 3773.81 272.77 o 3 -9 1 1404.48 1334.13 186.77 o 4 -9 1 284.38 277.65 117.87 o 5 -9 1 95.08 270.41 167.39 o 6 -9 1 10209.72 12875.10 562.79 o 7 -9 1 1623.69 1488.46 195.45 o 8 -9 1 1211.23 1461.25 228.87 o 9 -9 1 1836.59 1840.65 271.56 o 10 -9 1 18.85 83.01 206.76 o 11 -9 1 2344.77 2163.77 290.04 o -7 -8 1 1171.72 1296.44 247.47 o -5 -8 1 1115.40 1165.56 175.38 o -4 -8 1 785.74 881.04 182.27 o -3 -8 1 9457.40 9984.68 407.10 o -2 -8 1 10399.16 10936.18 413.71 o -1 -8 1 451.99 565.38 132.25 o 0 -8 1 7.82 66.11 137.06 o 1 -8 1 3347.26 2939.37 218.96 o 2 -8 1 7506.51 7742.27 333.55 o 3 -8 1 2157.43 1768.91 205.62 o 4 -8 1 5410.67 5968.43 320.23 o 5 -8 1 11915.16 13666.77 514.95 o 6 -8 1 2970.05 2835.30 240.21 o 7 -8 1 1125.02 1054.26 196.32 o 8 -8 1 1054.08 1027.21 196.43 o 9 -8 1 2426.89 2328.85 276.97 o 10 -8 1 2847.96 2938.09 313.01 o 11 -8 1 2119.82 2165.42 306.09 o -8 -7 1 1135.53 1330.25 254.12 o -7 -7 1 1069.23 1181.74 241.14 o -6 -7 1 3281.34 3345.62 316.94 o -5 -7 1 1158.21 1255.53 220.94 o -4 -7 1 1191.41 1271.48 197.91 o -3 -7 1 181.00 162.21 82.27 o -2 -7 1 127.73 157.29 89.31 o -1 -7 1 7429.30 7482.63 303.39 o 0 -7 1 12465.44 12288.33 370.47 o 1 -7 1 2185.21 1989.45 180.14 o 2 -7 1 2237.31 1994.19 182.46 o 3 -7 1 3380.55 3073.39 218.66 o 4 -7 1 180.15 213.22 86.56 o 5 -7 1 9230.01 10191.05 425.60 o 6 -7 1 5848.55 7396.06 394.05 o 7 -7 1 11024.25 12090.16 498.62 o 8 -7 1 819.38 998.27 186.19 o 9 -7 1 378.23 300.12 147.50 o 10 -7 1 594.60 534.37 188.36 o 11 -7 1 3318.86 3040.09 358.12 o -9 -6 1 4633.46 5051.07 395.15 o -8 -6 1 6107.85 6486.55 316.83 o -7 -6 1 691.48 689.56 122.68 o -6 -6 1 64.38 79.67 108.61 o -5 -6 1 1785.20 1845.21 187.18 o -4 -6 1 8966.74 8216.31 690.24 o -3 -6 1 1969.20 1724.49 185.86 o -2 -6 1 8613.28 8444.34 320.13 o -1 -6 1 539.73 495.26 95.40 o 0 -6 1 55.78 123.09 137.57 o 1 -6 1 1700.12 1467.58 141.60 o 2 -6 1 4720.87 4211.66 223.78 o 3 -6 1 11905.13 10579.75 346.18 o 4 -6 1 4052.41 3176.37 220.30 o 5 -6 1 621.74 726.82 112.86 o 6 -6 1 0.58 22.26 22.62 o 7 -6 1 3449.97 3226.48 258.92 o 8 -6 1 5098.73 5334.50 688.37 o 9 -6 1 3589.45 3494.79 290.42 o 10 -6 1 4732.07 5328.77 412.06 o 11 -6 1 4789.25 4997.04 419.06 o 12 -6 1 568.04 534.37 198.46 o -8 -5 1 379.39 428.64 117.86 o -7 -5 1 3664.14 3659.39 217.16 o -6 -5 1 5706.58 6887.90 1278.34 o -5 -5 1 2533.58 2593.55 172.35 o -4 -5 1 5699.80 5878.98 439.80 o -3 -5 1 184.43 142.12 84.19 o -2 -5 1 4680.50 4335.18 219.27 o -1 -5 1 4372.62 3845.24 177.95 o 0 -5 1 3428.14 2450.07 153.73 o 1 -5 1 3858.32 2631.59 160.54 o 2 -5 1 65.57 124.54 127.83 o 3 -5 1 521.87 331.81 78.95 o 4 -5 1 419.32 327.52 89.97 o 5 -5 1 24026.29 26857.26 588.33 o 6 -5 1 10990.49 10804.43 392.80 o 7 -5 1 4190.66 3599.58 255.06 o 8 -5 1 1689.24 1926.75 221.86 o 9 -5 1 9.85 27.62 507.94 o 10 -5 1 10246.38 12021.44 534.75 o 11 -5 1 2394.43 2157.73 269.34 o 12 -5 1 2463.94 2638.87 333.65 o -10 -4 1 2768.50 2729.41 328.84 o -9 -4 1 4748.62 4572.38 332.99 o -8 -4 1 6658.62 7617.05 433.91 o -7 -4 1 2389.36 2459.43 250.66 o -6 -4 1 4834.91 4427.41 279.73 o -5 -4 1 1677.92 1699.01 144.80 o -4 -4 1 17200.76 18501.12 498.34 o -3 -4 1 7569.21 6622.47 786.72 o -2 -4 1 74.81 65.15 69.01 o -1 -4 1 7303.06 7598.51 232.64 o 0 -4 1 3090.10 2990.81 154.35 o 1 -4 1 13599.60 13864.90 298.96 o 2 -4 1 10966.87 9049.49 264.00 o 3 -4 1 3190.09 2312.36 167.52 o 4 -4 1 3629.34 3754.97 215.64 o 5 -4 1 9342.64 10418.82 347.15 o 6 -4 1 4459.68 3860.63 228.93 o 7 -4 1 142.27 157.58 88.35 o 8 -4 1 7366.37 6643.38 365.76 o 9 -4 1 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