# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2006src0567 _shelx_title ' 2006src0567 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 313.65 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7696 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' _cell_length_a 14.8296 _cell_length_b 6.0926 _cell_length_c 15.4113 _cell_angle_alpha 90.000 _cell_angle_beta 109.500 _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 8 0 -18 6609.46 6061.50 1104.52 o 5 1 -18 908.00 756.14 359.18 o 7 1 -18 966.35 722.26 139.50 o 5 1 -17 259.57 202.40 275.96 o 7 1 -17 609.81 515.14 90.77 o 9 1 -17 1040.40 1171.54 142.20 o 6 0 -16 2234.77 2505.25 192.34 o 8 0 -16 2926.00 3683.54 265.43 o 5 1 -16 2016.16 981.56 252.95 o 7 1 -16 1168.99 1191.65 83.29 o 6 2 -16 1386.18 1450.60 454.47 o 8 2 -16 114.45 494.69 196.80 o 5 1 -15 50.11 -171.10 169.78 o 7 1 -15 62.07 88.20 70.66 o 6 2 -15 738.73 319.56 183.43 o 6 0 -14 1459.72 1831.51 173.51 o 8 0 -14 3415.30 4371.58 343.59 o 5 1 -14 5750.27 6926.98 382.12 o 7 1 -14 2417.34 2786.44 124.36 o 4 2 -14 793.80 1180.31 288.99 o 6 2 -14 53.75 34.35 56.22 o 8 2 -14 1448.36 1827.53 183.16 o 5 1 -13 480.06 460.04 99.82 o 7 1 -13 1085.85 1077.87 57.80 o 4 2 -13 2091.69 2280.51 230.61 o 6 2 -13 254.86 259.46 38.44 o -7 3 -13 403.99 590.59 194.17 o 5 3 -13 10246.29 10204.84 688.32 o 6 0 -12 1303.06 1285.32 118.17 o 5 1 -12 2215.78 2694.41 126.67 o 7 1 -12 325.58 445.02 48.70 o -8 2 -12 613.88 1285.53 286.22 o -6 2 -12 7215.34 5366.17 1101.15 o 6 2 -12 1848.21 2105.49 93.10 o -7 3 -12 143.29 147.53 233.38 o -5 3 -12 556.71 -326.38 217.58 o 5 3 -12 100.59 178.31 53.11 o 7 3 -12 688.49 464.73 87.13 o -6 4 -12 1353.37 838.68 237.22 o 4 4 -12 1242.70 1518.29 122.56 o -5 5 -12 687.89 271.24 245.79 o -7 1 -11 851.11 2340.98 474.31 o 5 1 -11 6026.19 7012.21 190.74 o 7 1 -11 5556.00 6126.15 255.78 o -10 2 -11 108.69 1094.40 474.04 o -8 2 -11 81.50 -404.80 378.95 o -6 2 -11 972.27 383.81 211.10 o 6 2 -11 15.54 -15.50 31.71 o 5 3 -11 4007.89 4100.39 182.15 o -8 4 -11 436.44 -47.71 727.66 o -5 5 -11 553.60 770.32 372.40 o -3 5 -11 2199.02 1446.55 427.47 o 3 5 -11 3617.09 3789.43 263.75 o -12 0 -10 867.37 1833.80 344.94 o -10 0 -10 113.06 273.06 272.92 o -8 0 -10 1625.14 1769.96 235.13 o 4 0 -10 5915.97 7430.85 211.58 o 6 0 -10 4303.93 4936.26 208.47 o -9 1 -10 5913.21 5285.99 839.70 o -7 1 -10 1312.47 1347.89 179.72 o -5 1 -10 1372.92 1225.46 239.79 o 5 1 -10 6875.06 8421.34 209.96 o -10 2 -10 535.74 384.28 194.03 o -8 2 -10 36.85 436.45 368.89 o -6 2 -10 2714.72 2171.86 345.14 o -4 2 -10 7068.81 5725.61 1018.20 o 4 2 -10 6296.85 6515.84 322.19 o 6 2 -10 10422.48 11256.80 312.57 o -7 3 -10 485.24 385.77 148.41 o 3 3 -10 433.70 707.15 152.52 o 5 3 -10 1828.42 1793.21 54.13 o -8 4 -10 818.30 -456.97 310.79 o -4 4 -10 457.31 1987.14 400.61 o -2 4 -10 327.05 160.22 123.84 o 2 4 -10 547.06 433.95 182.76 o 4 4 -10 295.26 394.41 33.12 o -7 5 -10 51.51 329.48 220.62 o -5 5 -10 233.92 223.05 147.67 o -3 5 -10 1607.84 1218.85 268.40 o -1 5 -10 1284.72 1198.33 334.61 o -4 6 -10 576.46 532.42 591.27 o -2 6 -10 1659.75 1109.38 336.84 o -13 1 -9 530.01 -805.71 537.14 o -11 1 -9 855.73 1217.16 457.71 o -9 1 -9 713.42 274.75 355.19 o -7 1 -9 196.17 78.69 260.03 o -5 1 -9 4804.11 4388.05 573.38 o 5 1 -9 2314.94 2401.89 185.80 o -6 2 -9 1748.83 1693.23 410.06 o -4 2 -9 1810.81 1716.10 249.37 o -2 2 -9 6267.14 6598.44 867.97 o 4 2 -9 2679.13 2530.41 114.25 o 6 2 -9 1631.38 1889.82 114.19 o -11 3 -9 2217.98 1573.03 418.36 o -9 3 -9 1545.17 1468.89 341.56 o -5 3 -9 1538.40 1851.49 328.27 o -3 3 -9 4907.25 4501.16 770.05 o -1 3 -9 2072.95 1943.61 314.90 o 3 3 -9 2713.31 2399.63 243.16 o 5 3 -9 6254.92 6096.33 346.62 o -10 4 -9 598.60 755.94 414.18 o -8 4 -9 378.56 832.81 330.22 o -6 4 -9 1638.20 1885.50 304.98 o -4 4 -9 472.29 772.21 201.79 o 2 4 -9 1047.49 1330.14 129.58 o 4 4 -9 6132.26 6256.28 370.85 o -7 5 -9 190.38 -71.47 323.27 o -5 5 -9 501.43 672.93 265.57 o -4 6 -9 228.14 320.44 178.51 o -2 6 -9 801.13 111.36 430.44 o 0 6 -9 195.77 274.75 31.52 o -12 0 -8 66.90 222.71 404.73 o -8 0 -8 1410.20 1370.09 305.93 o -6 0 -8 23047.02 22680.47 2815.77 o 6 0 -8 649.68 582.83 72.96 o -13 1 -8 4109.20 4040.08 808.65 o -11 1 -8 1673.87 1300.98 267.59 o -5 1 -8 825.30 1283.10 234.93 o -3 1 -8 3117.72 3454.48 372.81 o 3 1 -8 9602.04 9867.67 449.27 o 5 1 -8 2436.19 2589.48 67.93 o -12 2 -8 2514.83 1985.11 407.36 o -10 2 -8 445.38 640.54 319.56 o -8 2 -8 1812.61 1391.08 257.27 o -6 2 -8 5362.37 5007.06 620.22 o -2 2 -8 5288.17 5270.54 582.23 o 4 2 -8 3034.01 3510.64 62.44 o -3 3 -8 267.24 414.18 151.44 o 3 3 -8 201.48 600.04 121.34 o 5 3 -8 17.48 -15.32 97.05 o -6 4 -8 637.70 679.14 304.44 o -2 4 -8 1298.54 1660.22 321.99 o 4 4 -8 69.21 34.89 106.43 o -3 5 -8 67.12 26.79 185.12 o -1 5 -8 191.93 260.30 205.10 o 1 5 -8 183.26 146.05 45.49 o -2 6 -8 1904.34 1489.34 382.73 o 0 6 -8 4282.02 2190.82 896.12 o -13 1 -7 466.57 1494.34 465.27 o -11 1 -7 853.35 311.06 312.95 o -9 1 -7 2509.03 2408.07 324.01 o -7 1 -7 323.28 373.15 145.03 o -5 1 -7 390.25 759.99 345.00 o -3 1 -7 486.90 656.13 137.27 o 5 1 -7 916.25 890.05 56.35 o -4 2 -7 565.23 198.82 144.63 o -2 2 -7 283.83 457.84 118.04 o 4 2 -7 389.05 335.53 18.45 o -11 3 -7 4508.43 5061.52 712.61 o -7 3 -7 2414.02 2249.27 342.78 o -5 3 -7 167.31 141.93 105.01 o -1 3 -7 7072.62 7291.96 1011.99 o 3 3 -7 807.78 888.83 42.99 o -12 4 -7 656.80 -300.66 327.05 o -10 4 -7 595.39 228.11 270.90 o -8 4 -7 509.95 1531.99 344.53 o -6 4 -7 5235.96 3928.25 465.74 o -4 4 -7 2359.27 2063.00 355.06 o -2 4 -7 382.43 311.39 167.51 o 0 4 -7 4814.84 4523.57 204.42 o 2 4 -7 137.39 168.65 35.50 o -9 5 -7 1596.85 1124.97 443.40 o -7 5 -7 56.19 266.72 345.27 o -5 5 -7 6.47 130.46 275.76 o -3 5 -7 634.36 931.28 178.04 o -1 5 -7 396.15 220.83 129.85 o 1 5 -7 14385.62 12808.29 1897.51 o -6 6 -7 1009.16 890.11 242.01 o -4 6 -7 156.72 180.33 209.42 o 0 6 -7 562.32 336.90 112.37 o -12 0 -6 897.68 577.37 188.02 o -10 0 -6 14373.03 12807.21 1809.10 o -8 0 -6 16935.26 16815.43 1911.82 o -4 0 -6 3495.13 3855.97 350.81 o 4 0 -6 16319.25 16099.71 455.48 o 12 0 -6 1493.47 1379.00 214.48 o 14 0 -6 2908.02 3166.17 277.92 o 16 0 -6 3340.68 3359.66 370.58 o -15 1 -6 470.91 1235.00 351.94 o -9 1 -6 3302.54 3074.52 548.82 o -7 1 -6 584.43 955.51 280.21 o -5 1 -6 885.11 954.09 116.82 o -3 1 -6 18976.73 18678.33 2067.99 o -1 1 -6 15403.15 16447.28 1743.91 o 3 1 -6 2103.94 2803.69 76.87 o 15 1 -6 1023.62 906.71 359.31 o 17 1 -6 932.75 853.73 296.21 o -12 2 -6 987.83 919.13 163.80 o -10 2 -6 495.56 -382.56 255.04 o -8 2 -6 234.82 412.69 222.04 o -4 2 -6 1551.26 1631.00 146.38 o 0 2 -6 620.13 701.88 128.03 o 4 2 -6 24497.40 25011.24 662.66 o 14 2 -6 2994.87 1405.93 122.42 o -7 3 -6 1003.19 778.96 199.77 o -3 3 -6 4646.97 5251.91 443.74 o 1 3 -6 153.06 13.34 75.18 o 3 3 -6 44.65 66.42 9.45 o -10 4 -6 3244.87 3008.65 427.68 o -8 4 -6 866.65 870.88 439.62 o -4 4 -6 951.39 801.50 171.02 o -2 4 -6 5406.60 5427.31 533.97 o 0 4 -6 3917.83 4007.69 202.26 o 2 4 -6 1104.38 1053.36 72.08 o -11 5 -6 370.88 1614.74 421.80 o -9 5 -6 442.08 1578.83 451.43 o -3 5 -6 1168.39 1084.34 155.90 o -1 5 -6 532.77 565.19 66.14 o 1 5 -6 940.98 893.82 72.08 o -2 6 -6 1863.37 1738.18 107.58 o -15 1 -5 125.24 759.32 554.29 o -13 1 -5 931.94 1011.53 120.33 o -11 1 -5 704.53 737.52 232.30 o -9 1 -5 3386.39 3365.47 320.08 o -7 1 -5 3063.91 3047.44 195.75 o -5 1 -5 3000.66 3126.55 234.79 o -1 1 -5 1458.92 1610.48 140.78 o 3 1 -5 2929.17 3069.86 133.90 o 9 1 -5 180.45 104.61 126.14 o 11 1 -5 2038.65 2121.90 96.00 o 13 1 -5 3373.32 3464.03 192.44 o 15 1 -5 1544.62 1446.55 211.98 o -14 2 -5 82.89 60.00 353.30 o -12 2 -5 773.24 779.23 271.37 o -10 2 -5 1403.48 1299.15 174.80 o -6 2 -5 3182.99 3451.78 283.32 o -4 2 -5 2581.67 2771.56 183.57 o 2 2 -5 766.02 705.26 70.05 o 12 2 -5 1287.62 1235.65 98.20 o 14 2 -5 165.12 26.86 84.09 o 16 2 -5 885.52 880.80 97.45 o -11 3 -5 276.78 638.44 294.72 o -9 3 -5 2116.15 2121.98 141.86 o -7 3 -5 2657.72 2847.89 168.52 o -5 3 -5 2958.69 2679.44 182.29 o -3 3 -5 5716.61 5460.79 370.18 o -1 3 -5 6100.51 6160.17 613.34 o 1 3 -5 2593.71 2856.81 176.35 o 3 3 -5 8945.29 8830.23 484.50 o 13 3 -5 241.83 55.48 81.12 o 15 3 -5 357.46 93.07 96.31 o -10 4 -5 1016.82 1184.50 97.79 o -8 4 -5 938.38 1198.53 177.77 o -6 4 -5 1283.41 1235.45 131.33 o -4 4 -5 337.64 188.16 88.61 o -2 4 -5 6235.38 6226.92 546.19 o 0 4 -5 5861.16 5677.80 312.10 o 2 4 -5 880.73 1006.53 83.15 o -11 5 -5 609.32 896.32 478.63 o -9 5 -5 1786.06 2283.75 231.82 o -5 5 -5 211.99 518.79 132.89 o -3 5 -5 6843.14 5940.36 627.38 o -1 5 -5 293.82 363.22 64.24 o 1 5 -5 1347.14 1254.68 232.36 o -8 6 -5 353.32 152.86 75.38 o -4 6 -5 269.75 303.70 154.62 o -2 6 -5 420.70 426.36 44.06 o 0 6 -5 2092.52 1972.56 281.97 o -5 7 -5 293.40 -96.37 360.19 o -3 7 -5 19.23 503.80 233.44 o -12 0 -4 3145.02 2402.20 280.35 o -10 0 -4 1319.08 1419.29 141.39 o -8 0 -4 7475.54 7075.73 687.44 o -4 0 -4 5943.97 5595.29 447.79 o -2 0 -4 1508.43 1439.54 120.87 o 6 0 -4 19301.01 20797.47 917.51 o 8 0 -4 4643.12 5217.62 187.55 o 10 0 -4 2719.22 2970.45 173.85 o 12 0 -4 199.68 75.86 109.26 o -15 1 -4 482.38 -85.37 347.90 o -11 1 -4 898.55 804.67 139.50 o -9 1 -4 1446.48 1530.13 165.48 o -7 1 -4 2661.42 3098.75 269.75 o -5 1 -4 5873.15 6106.71 313.39 o -3 1 -4 2904.37 2837.97 228.04 o -1 1 -4 10162.50 11238.70 840.98 o 3 1 -4 5614.65 5579.00 144.06 o 7 1 -4 22159.57 21741.91 782.06 o 9 1 -4 2060.72 1983.83 79.03 o 11 1 -4 2813.66 2776.42 136.33 o 13 1 -4 13.51 9.60 123.64 o -14 2 -4 32.97 1454.79 559.14 o -12 2 -4 184.99 173.77 199.99 o -10 2 -4 1464.99 1463.61 85.22 o -8 2 -4 1052.00 1101.85 168.35 o -6 2 -4 5040.49 5158.77 243.03 o -4 2 -4 926.25 958.68 70.53 o -2 2 -4 5091.81 5161.34 311.39 o 0 2 -4 13529.95 14478.16 1232.07 o 2 2 -4 3074.01 3295.34 112.50 o 8 2 -4 4207.93 4339.12 162.65 o 10 2 -4 5322.65 5630.81 184.70 o 12 2 -4 689.77 653.60 98.87 o 16 2 -4 2475.32 1301.52 584.52 o -15 3 -4 52.36 11.14 474.51 o -13 3 -4 2523.47 2384.38 392.51 o -11 3 -4 63.96 14.58 184.85 o -9 3 -4 1111.68 1192.80 94.62 o -1 3 -4 2013.70 2284.97 132.28 o 1 3 -4 5439.62 5733.08 413.98 o 9 3 -4 1789.95 1624.39 84.77 o 11 3 -4 5.99 157.52 68.43 o 13 3 -4 232.50 235.54 62.36 o 15 3 -4 141.77 207.53 62.09 o -12 4 -4 292.83 415.53 211.58 o -10 4 -4 239.81 108.79 105.89 o -8 4 -4 1891.49 2114.36 306.06 o -6 4 -4 4481.59 4743.25 373.42 o -4 4 -4 3227.25 3445.91 183.43 o -2 4 -4 303.80 177.50 59.86 o 0 4 -4 3490.44 3718.23 212.32 o -11 5 -4 98.09 465.54 264.15 o -7 5 -4 1115.68 1899.94 558.33 o -5 5 -4 533.01 132.82 185.46 o -3 5 -4 300.21 350.99 76.51 o -1 5 -4 597.97 638.73 30.77 o 1 5 -4 817.56 895.51 118.65 o -2 6 -4 960.37 1120.23 80.85 o 0 6 -4 1515.82 1559.67 196.93 o -5 7 -4 1862.20 1528.22 246.81 o -3 7 -4 480.61 314.63 230.00 o -1 7 -4 1072.39 1515.39 160.83 o -15 1 -3 995.59 1706.99 247.60 o -13 1 -3 366.11 -91.69 215.68 o -11 1 -3 416.59 619.88 231.42 o -7 1 -3 2080.81 2421.86 152.83 o -5 1 -3 2233.32 2336.19 133.70 o -3 1 -3 434.67 593.89 79.81 o -1 1 -3 5281.15 5872.74 333.80 o 5 1 -3 4960.49 5100.66 121.36 o 7 1 -3 7633.25 7863.86 233.04 o 9 1 -3 9267.47 8995.92 235.68 o 11 1 -3 206.59 249.22 64.82 o 13 1 -3 1343.83 1360.36 215.19 o 15 1 -3 520.52 388.20 178.98 o -16 2 -3 588.27 1356.12 583.78 o -14 2 -3 69.84 687.51 364.10 o -12 2 -3 133.46 203.06 104.06 o -10 2 -3 2847.02 3036.39 163.53 o -6 2 -3 1877.63 1773.40 87.87 o -4 2 -3 4154.18 4734.88 238.78 o -2 2 -3 30.09 14.38 41.51 o 0 2 -3 7569.59 7935.19 426.46 o 2 2 -3 9872.88 9659.26 396.90 o 6 2 -3 5340.65 5280.52 187.28 o 8 2 -3 303.43 298.18 17.58 o 10 2 -3 1058.49 1090.69 69.38 o 12 2 -3 119.45 -65.46 127.28 o 14 2 -3 2526.02 2637.26 203.61 o 16 2 -3 85.64 -241.34 160.89 o -15 3 -3 111.77 88.21 108.12 o -13 3 -3 3831.76 3600.93 313.08 o -11 3 -3 99.51 -238.91 295.20 o -9 3 -3 2069.42 1892.79 136.46 o -7 3 -3 3620.33 4338.25 306.33 o -5 3 -3 11612.03 12192.45 970.89 o -3 3 -3 18399.15 18192.21 949.43 o -1 3 -3 8836.21 8434.95 498.34 o 1 3 -3 6948.98 7398.29 266.04 o 7 3 -3 4506.96 4681.37 188.61 o 9 3 -3 256.46 203.76 44.68 o 11 3 -3 867.63 1049.84 205.57 o 13 3 -3 2496.27 2241.71 214.68 o -10 4 -3 3854.30 3825.94 247.89 o -8 4 -3 529.77 464.12 89.56 o -6 4 -3 6875.09 7122.02 530.12 o -4 4 -3 1770.59 1611.77 117.84 o -2 4 -3 3805.08 3534.45 232.70 o 0 4 -3 3337.40 3512.23 106.72 o 2 4 -3 3234.14 3457.45 245.66 o 10 4 -3 2475.63 2649.10 169.46 o 12 4 -3 183.70 263.00 85.85 o -9 5 -3 45.12 80.31 66.07 o -7 5 -3 50.74 147.33 83.62 o -5 5 -3 811.91 768.16 62.70 o -3 5 -3 3726.67 3656.88 187.60 o -1 5 -3 1056.57 956.58 48.02 o 1 5 -3 1692.17 1874.30 156.03 o 3 5 -3 1119.07 1412.94 96.78 o -10 6 -3 1510.26 1475.37 303.70 o -8 6 -3 183.95 324.08 72.21 o -6 6 -3 1933.93 2062.08 101.12 o -4 6 -3 1246.80 1487.65 65.88 o -2 6 -3 503.88 517.37 68.64 o 0 6 -3 710.74 661.66 58.99 o 2 6 -3 1989.69 2173.34 213.53 o -5 7 -3 2702.67 3093.13 498.67 o -3 7 -3 672.92 796.03 148.54 o -1 7 -3 239.70 280.89 91.92 o -16 0 -2 1732.30 2464.01 349.12 o -14 0 -2 172.79 250.52 277.51 o -12 0 -2 2920.06 2799.03 229.80 o -10 0 -2 23960.68 24285.02 1093.52 o -8 0 -2 2694.16 2723.71 164.00 o -6 0 -2 6472.23 5969.25 382.80 o -4 0 -2 11510.66 11159.47 658.83 o -2 0 -2 22412.18 20386.74 1729.47 o 4 0 -2 98377.74 61465.26 2019.33 o 6 0 -2 9645.60 8597.87 324.35 o 8 0 -2 4845.45 4511.89 187.48 o 10 0 -2 17383.28 16896.15 570.21 o 12 0 -2 1415.02 1427.39 101.91 o 14 0 -2 1080.33 1126.45 70.80 o -17 1 -2 1743.30 1583.96 461.35 o -15 1 -2 1075.67 1266.35 313.05 o -13 1 -2 1839.36 1940.03 98.80 o -11 1 -2 90.75 125.26 55.68 o -9 1 -2 522.45 520.47 66.07 o -7 1 -2 1371.91 1495.96 84.70 o -5 1 -2 7620.53 7991.17 356.49 o -3 1 -2 50075.59 43767.41 2101.32 o 1 1 -2 9323.04 9108.16 1145.39 o 3 1 -2 22181.43 20504.71 857.11 o 5 1 -2 3625.72 4037.72 96.07 o 9 1 -2 2962.63 3107.59 128.09 o 11 1 -2 7010.39 7513.58 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