# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 091027d in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 538.24 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.8403 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 30.7481 _cell_length_b 7.1172 _cell_length_c 22.1130 _cell_angle_alpha 90.000 _cell_angle_beta 119.424 _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 44624.02 42556.15 1166.02 o 4 0 0 139927.70 144846.98 3829.67 o 6 0 0 14119.53 15626.30 467.70 o 8 0 0 1180.02 1171.21 84.46 o 10 0 0 23412.79 23688.85 717.64 o 12 0 0 4604.63 4716.50 220.25 o 14 0 0 404.01 410.55 89.58 o 16 0 0 23454.39 21715.20 719.94 o 18 0 0 50634.31 50678.45 1501.37 o 20 0 0 50105.74 49242.26 1483.59 o 22 0 0 17580.71 16117.39 625.28 o 24 0 0 1838.64 1542.62 180.80 o 26 0 0 226.80 101.76 114.34 o 28 0 0 149.97 87.49 115.46 o 30 0 0 336.18 399.19 156.22 o 1 1 0 26617.52 26487.92 418.99 o 3 1 0 42606.66 43305.82 710.96 o 5 1 0 14615.96 14827.15 215.92 o 7 1 0 6138.11 6153.00 96.73 o 9 1 0 560.06 514.21 26.85 o 11 1 0 1349.10 1271.65 38.09 o 13 1 0 4181.98 4519.60 103.40 o 15 1 0 8132.34 8245.82 160.24 o 17 1 0 19542.44 19301.70 380.79 o 19 1 0 12279.50 12346.13 284.31 o 21 1 0 2049.33 1965.99 107.38 o 23 1 0 9818.01 9177.56 252.54 o 25 1 0 2506.79 2449.73 130.14 o 27 1 0 1118.06 949.06 111.76 o 29 1 0 472.65 442.52 94.63 o 31 1 0 307.31 133.18 102.35 o 0 2 0 14.43 171.78 68.71 o 2 2 0 5074.09 5856.04 130.69 o 4 2 0 10064.26 10426.35 153.69 o 6 2 0 3646.64 4108.12 80.08 o 8 2 0 344.77 436.46 33.13 o 10 2 0 2265.28 2151.87 60.37 o 12 2 0 822.31 748.60 45.63 o 14 2 0 534.16 570.86 62.97 o 16 2 0 301.90 254.62 42.29 o 18 2 0 1771.31 1778.68 146.00 o 20 2 0 518.12 519.27 74.58 o 22 2 0 1168.97 1091.88 104.44 o 24 2 0 169.68 228.96 72.99 o 26 2 0 1006.74 1164.05 153.00 o 28 2 0 407.16 573.74 126.43 o 30 2 0 283.13 170.46 154.24 o 1 3 0 12307.21 12056.69 311.71 o 3 3 0 1716.37 1360.97 68.29 o 5 3 0 817.62 805.08 85.14 o 7 3 0 2586.62 2424.18 67.43 o 9 3 0 370.07 327.72 34.93 o 11 3 0 12329.58 13082.11 209.19 o 13 3 0 270.87 214.63 36.74 o 15 3 0 3670.72 3801.33 97.59 o 17 3 0 3412.89 3439.88 111.15 o 19 3 0 5247.79 5562.20 231.69 o 21 3 0 7760.18 8047.75 297.64 o 23 3 0 1528.03 1634.80 170.31 o 25 3 0 1628.94 1645.78 177.83 o 27 3 0 1721.86 1975.22 194.42 o 29 3 0 610.18 387.26 125.35 o 0 4 0 135760.17 131062.02 3656.75 o 2 4 0 36405.27 36987.72 820.91 o 4 4 0 25571.61 25636.76 538.81 o 6 4 0 34.52 36.67 34.70 o 8 4 0 1279.87 1203.87 67.39 o 10 4 0 10168.34 9736.06 177.67 o 12 4 0 530.54 485.49 56.55 o 14 4 0 2478.78 2479.24 99.23 o 16 4 0 15279.94 15447.53 349.00 o 18 4 0 27612.58 28717.42 687.57 o 20 4 0 24658.47 25113.04 642.36 o 22 4 0 12707.42 13149.76 424.61 o 24 4 0 5543.32 5757.06 271.02 o 26 4 0 130.39 -15.75 94.71 o 28 4 0 53.56 -133.66 97.36 o 1 5 0 25243.75 25251.63 1104.35 o 3 5 0 15179.19 14681.69 332.67 o 5 5 0 9872.91 10282.46 384.81 o 7 5 0 2081.67 1927.62 120.36 o 9 5 0 2384.15 2596.84 105.62 o 11 5 0 2123.16 2218.78 103.09 o 13 5 0 1744.73 1706.86 96.58 o 15 5 0 2720.96 2349.51 111.00 o 17 5 0 6475.10 6373.25 441.18 o 19 5 0 7043.97 6859.14 714.26 o 21 5 0 785.77 857.36 142.57 o 23 5 0 960.22 866.97 143.31 o 25 5 0 721.35 754.14 148.44 o 0 6 0 1028.46 969.71 182.22 o 2 6 0 742.27 707.90 148.61 o 4 6 0 438.38 316.33 79.24 o 6 6 0 1941.54 1820.55 140.15 o 8 6 0 2174.64 2158.82 114.04 o 10 6 0 827.17 637.44 86.29 o 12 6 0 2048.91 1931.81 117.25 o 14 6 0 375.49 175.54 70.96 o 16 6 0 287.86 112.06 107.90 o 18 6 0 312.23 178.08 117.39 o 20 6 0 1.31 -125.81 86.43 o 22 6 0 343.09 275.66 121.05 o 1 7 0 837.93 843.84 154.25 o 3 7 0 904.68 833.19 148.59 o 5 7 0 742.99 715.30 142.43 o 7 7 0 567.21 569.75 135.24 o 9 7 0 412.68 324.84 87.34 o 11 7 0 704.30 727.26 114.74 o 13 7 0 87.01 114.17 72.21 o 15 7 0 1.38 -76.24 73.20 o 17 7 0 23.20 -65.68 79.26 o 0 8 0 7926.05 7976.23 519.81 o 2 8 0 7058.91 7928.88 365.40 o 4 8 0 3231.94 3031.99 228.14 o 6 8 0 283.04 471.25 144.39 o 8 8 0 2.69 19.34 103.91 o 10 8 0 24.88 -101.95 98.82 o -31 1 1 236.06 118.22 81.82 o -29 1 1 1322.76 1280.86 128.47 o -27 1 1 3371.48 2841.14 144.82 o -25 1 1 3021.33 2789.92 136.89 o -23 1 1 4141.26 4029.46 157.88 o -21 1 1 12578.23 12215.62 350.11 o -19 1 1 9223.96 9427.09 234.04 o -17 1 1 16168.75 16540.36 641.69 o -15 1 1 21701.48 23154.04 535.55 o -13 1 1 9081.89 9131.75 165.87 o -11 1 1 11576.27 11414.78 165.62 o -9 1 1 14741.23 15555.49 210.69 o -7 1 1 27336.44 28018.81 351.77 o -5 1 1 25477.21 27966.43 346.67 o -3 1 1 4194.03 4622.53 71.25 o -1 1 1 11500.18 11974.49 227.74 o 1 1 1 44500.62 43967.70 2489.96 o 3 1 1 18400.10 18390.50 260.26 o 5 1 1 582.21 836.39 58.89 o 7 1 1 6.83 5.86 10.53 o 9 1 1 5024.66 5139.63 89.74 o 11 1 1 8257.09 9513.29 145.97 o 13 1 1 5232.41 5821.08 102.70 o 15 1 1 2612.37 2462.05 76.89 o 17 1 1 4614.88 4706.43 157.31 o 19 1 1 2109.84 2090.05 107.72 o 21 1 1 4517.48 4237.37 158.22 o 23 1 1 4565.21 4347.90 198.77 o 25 1 1 1008.11 902.38 153.94 o 27 1 1 1219.32 1387.99 150.29 o 29 1 1 557.75 554.53 125.06 o -30 2 1 5010.59 4881.31 254.68 o -28 2 1 12416.94 12908.56 832.43 o -26 2 1 10231.81 10527.24 291.66 o -24 2 1 21469.04 21678.47 588.86 o -22 2 1 2891.99 2818.04 138.43 o -20 2 1 98.81 39.88 48.36 o -18 2 1 15.60 -8.40 39.48 o -16 2 1 1503.95 1329.30 62.21 o -14 2 1 2829.50 3071.01 112.44 o -12 2 1 4925.49 5003.91 99.93 o -10 2 1 44543.32 45862.35 702.49 o -8 2 1 66321.19 68152.12 829.03 o -6 2 1 90929.23 91676.00 1650.75 o -4 2 1 48183.16 49203.97 637.46 o -2 2 1 5143.59 6380.92 118.39 o 0 2 1 200448.33 176219.84 4761.01 o 2 2 1 9973.19 11400.02 274.17 o 4 2 1 28881.21 29366.56 478.02 o 6 2 1 9077.59 8810.47 137.85 o 8 2 1 69749.67 68969.46 841.17 o 10 2 1 24595.51 24429.53 330.98 o 12 2 1 36888.59 37238.59 531.95 o 14 2 1 7871.39 7831.46 170.59 o 16 2 1 6936.52 6951.28 156.75 o 18 2 1 1699.07 1926.47 100.35 o 20 2 1 8479.59 8916.62 239.72 o 22 2 1 4055.67 3873.16 174.00 o 24 2 1 2194.26 2042.52 158.34 o 26 2 1 4729.79 4509.24 233.57 o 28 2 1 4271.42 4245.04 327.83 o 30 2 1 1808.59 2145.57 244.45 o -29 3 1 1474.38 1745.49 192.61 o -27 3 1 3026.52 3054.30 204.86 o -25 3 1 3361.57 3476.46 209.30 o -23 3 1 3843.04 3843.87 208.67 o -21 3 1 1060.62 1213.00 139.45 o -19 3 1 3284.34 3238.27 133.37 o -17 3 1 946.47 1046.58 69.55 o -15 3 1 732.28 867.30 53.51 o -13 3 1 219.05 270.09 55.15 o -11 3 1 150.09 163.96 31.01 o -9 3 1 9129.93 9846.48 165.78 o -7 3 1 10322.44 10382.11 169.85 o -5 3 1 28955.32 28615.09 430.90 o -3 3 1 6248.72 5401.23 119.71 o -1 3 1 22791.71 22355.36 1047.42 o 1 3 1 24795.08 24588.87 750.73 o 3 3 1 40284.28 40281.36 672.61 o 5 3 1 12521.54 13289.64 245.43 o 7 3 1 13674.29 13575.51 208.07 o 9 3 1 7101.26 7217.80 133.86 o 11 3 1 22004.52 22128.81 317.51 o 13 3 1 12512.47 13155.35 214.78 o 15 3 1 4429.75 4283.01 121.09 o 17 3 1 12120.03 12198.04 287.64 o 19 3 1 11546.19 11594.17 429.46 o 21 3 1 2462.85 2402.21 165.17 o 23 3 1 5450.35 5649.76 258.58 o 25 3 1 3365.00 3218.83 207.18 o 27 3 1 577.87 506.86 133.53 o 29 3 1 225.02 28.55 99.79 o -28 4 1 2.98 -86.37 107.85 o -26 4 1 18.88 -38.87 88.28 o -24 4 1 1477.30 1558.49 174.35 o -22 4 1 1560.97 1395.45 161.22 o -20 4 1 436.13 858.29 171.91 o -18 4 1 2253.62 2451.16 178.17 o -16 4 1 2184.27 2075.32 146.17 o -14 4 1 379.93 365.51 55.67 o -12 4 1 1846.27 2048.66 74.67 o -10 4 1 572.56 596.35 48.43 o -8 4 1 33.93 -41.13 29.60 o -6 4 1 3288.52 3136.85 101.83 o -4 4 1 2073.38 1791.10 94.13 o -2 4 1 5743.48 5431.07 233.46 o 0 4 1 584.55 543.26 101.34 o 2 4 1 3635.29 3514.67 247.03 o 4 4 1 137.67 155.54 51.70 o 6 4 1 2575.01 2416.65 90.86 o 8 4 1 4.54 -12.34 34.64 o 10 4 1 945.35 701.74 64.01 o 12 4 1 3.41 -49.31 32.88 o 14 4 1 30.96 -38.36 39.49 o 16 4 1 596.64 667.18 111.48 o 18 4 1 2731.15 3273.55 192.55 o 20 4 1 900.47 1341.94 158.64 o 22 4 1 770.17 1011.90 157.10 o 24 4 1 11.18 30.77 99.03 o 26 4 1 312.70 64.96 103.64 o -25 5 1 349.16 243.00 111.19 o -23 5 1 91.59 63.65 103.07 o -21 5 1 102.22 116.03 96.15 o -19 5 1 1454.76 1534.45 165.66 o -17 5 1 437.92 386.11 85.35 o -15 5 1 56.46 -29.62 50.52 o -13 5 1 382.37 359.51 66.13 o -11 5 1 676.98 694.65 74.43 o -9 5 1 8.73 -53.41 35.61 o -7 5 1 1256.36 1172.51 127.20 o -5 5 1 433.62 251.13 65.59 o -3 5 1 5884.95 5499.16 175.80 o -1 5 1 2242.49 1980.68 143.60 o 1 5 1 10193.37 9791.59 323.91 o 3 5 1 2566.65 2378.27 174.36 o 5 5 1 2601.62 2520.08 104.08 o 7 5 1 435.09 377.82 67.55 o 9 5 1 883.46 865.38 80.32 o 11 5 1 2459.59 2416.21 106.25 o 13 5 1 112.30 -29.65 48.87 o 15 5 1 3375.71 3199.28 151.91 o 17 5 1 1352.30 1359.81 128.77 o 19 5 1 2249.80 2344.96 186.83 o 21 5 1 2759.28 2723.02 193.28 o 23 5 1 519.15 662.91 137.67 o 25 5 1 95.42 -41.79 103.45 o -22 6 1 1376.59 1514.03 180.83 o -20 6 1 210.14 51.09 96.63 o -18 6 1 230.61 132.84 80.48 o -16 6 1 353.98 182.05 84.99 o -14 6 1 1317.99 1177.15 104.43 o -12 6 1 5537.26 5515.82 175.97 o -10 6 1 12994.54 12728.03 282.57 o -8 6 1 22427.61 22586.74 490.18 o -6 6 1 9521.86 9409.81 271.20 o -4 6 1 7412.68 6804.87 219.75 o -2 6 1 4109.35 4243.06 251.66 o 0 6 1 733.03 895.90 134.64 o 2 6 1 5.75 -65.43 71.44 o 4 6 1 1986.15 1599.42 149.61 o 6 6 1 2373.88 2239.56 133.76 o 8 6 1 3813.86 3485.91 139.55 o 10 6 1 5856.18 5944.92 184.04 o 12 6 1 4671.23 4454.48 161.68 o 14 6 1 2215.03 2125.02 141.01 o 16 6 1 836.95 772.27 114.30 o 18 6 1 377.15 545.41 172.09 o 20 6 1 1070.21 1012.11 164.35 o -17 7 1 670.99 419.31 98.00 o -15 7 1 461.42 385.85 95.81 o -13 7 1 1079.81 1058.38 111.03 o -11 7 1 1596.29 1672.62 147.03 o -9 7 1 4151.57 3767.32 231.48 o -7 7 1 4748.52 4688.61 254.11 o -5 7 1 6368.56 6016.07 287.00 o -3 7 1 3207.02 2764.73 200.23 o -1 7 1 2093.74 2243.43 184.99 o 1 7 1 3386.31 3039.84 206.70 o 3 7 1 2639.91 2521.39 192.09 o 5 7 1 1992.39 1868.79 138.40 o 7 7 1 2004.64 1911.98 146.22 o 9 7 1 2055.01 1817.78 151.40 o 11 7 1 2653.68 2471.01 133.09 o 13 7 1 1241.14 1389.34 120.87 o 15 7 1 808.13 843.24 120.32 o 17 7 1 945.94 706.37 190.82 o -10 8 1 18.14 -30.77 104.30 o -8 8 1 2.12 -18.58 105.31 o -6 8 1 401.53 352.46 135.79 o -4 8 1 722.92 827.46 165.87 o -2 8 1 2762.22 2853.12 231.51 o 0 8 1 1848.22 2435.22 244.51 o 2 8 1 1147.44 1274.73 195.84 o 4 8 1 436.60 467.13 146.71 o 6 8 1 261.65 250.31 135.18 o 8 8 1 180.83 28.39 125.42 o -32 0 2 2849.81 2784.82 189.09 o -30 0 2 1863.91 1909.58 224.18 o -28 0 2 1864.43 1982.99 207.66 o -26 0 2 1937.55 2130.38 209.37 o -24 0 2 23737.81 22627.26 816.09 o -22 0 2 6487.76 5968.66 325.47 o -20 0 2 19914.61 19415.41 692.24 o -18 0 2 25986.03 25619.23 838.32 o -16 0 2 4040.59 3331.61 199.76 o -14 0 2 45915.27 50420.76 1447.68 o -12 0 2 17872.55 20273.40 639.45 o -10 0 2 2933.64 3620.98 172.18 o -8 0 2 14546.26 15793.61 330.89 o -6 0 2 39216.85 39292.52 767.28 o -4 0 2 105245.09 103291.48 2285.94 o -2 0 2 52041.34 44106.82 3096.84 o 0 0 2 39527.86 37436.79 1037.73 o 2 0 2 59896.70 59273.95 1619.70 o 4 0 2 32674.22 35474.64 693.23 o 6 0 2 6253.03 7626.21 419.69 o 8 0 2 381.83 623.88 129.70 o 10 0 2 9324.63 10717.86 245.93 o 12 0 2 16573.79 16601.45 360.41 o 14 0 2 36237.93 35067.82 1060.45 o 16 0 2 75482.41 74136.27 2100.52 o 18 0 2 46943.86 46838.61 1409.14 o 20 0 2 49105.20 46929.61 1432.57 o 22 0 2 12432.53 11851.96 511.89 o 24 0 2 1771.62 1659.93 184.54 o 26 0 2 19.49 -136.48 91.80 o 28 0 2 76.67 75.85 119.97 o 30 0 2 7.58 -99.32 75.78 o -31 1 2 1080.80 1362.45 230.42 o -29 1 2 2940.95 2643.28 145.94 o -27 1 2 3837.79 3617.89 160.46 o -25 1 2 1986.24 2002.56 116.91 o -23 1 2 108.67 160.37 58.34 o -21 1 2 10286.42 10124.09 253.38 o -19 1 2 1889.87 1775.87 94.71 o -17 1 2 3024.03 3110.84 85.33 o -15 1 2 10641.37 12315.92 375.10 o -13 1 2 5994.22 5797.09 99.96 o -11 1 2 13167.53 13520.28 191.09 o -9 1 2 24889.62 25418.25 325.18 o -7 1 2 42109.68 45413.30 552.43 o -5 1 2 35296.90 38138.48 464.45 o -3 1 2 365.60 262.49 17.80 o -1 1 2 26735.40 28089.34 967.82 o 1 1 2 68130.18 68234.35 2312.84 o 3 1 2 27491.70 27941.77 503.90 o 5 1 2 902.60 751.83 26.80 o 7 1 2 6759.77 6204.35 101.61 o 9 1 2 993.96 817.18 34.93 o 11 1 2 45564.48 50523.44 628.93 o 13 1 2 1694.67 1439.12 63.27 o 15 1 2 9929.66 9372.58 181.79 o 17 1 2 4588.17 4689.22 152.33 o 19 1 2 3817.62 3768.88 142.51 o 21 1 2 7948.64 7334.77 216.84 o 23 1 2 431.10 322.15 77.19 o 25 1 2 284.27 303.53 79.43 o 27 1 2 350.39 343.13 112.41 o 29 1 2 374.07 268.59 109.63 o -32 2 2 41.09 -135.96 95.09 o -30 2 2 2.66 137.00 126.06 o -28 2 2 0.52 241.64 85.41 o -26 2 2 229.41 405.92 89.05 o -24 2 2 830.15 966.01 136.67 o -22 2 2 34.13 -41.18 47.94 o -20 2 2 662.07 546.08 70.60 o -18 2 2 209.38 159.53 37.62 o -16 2 2 1374.66 1453.73 53.71 o -14 2 2 1921.81 2014.45 61.33 o -12 2 2 5577.39 5265.23 103.24 o -10 2 2 3887.00 3759.92 82.66 o -8 2 2 12231.47 11854.70 183.18 o -6 2 2 9722.31 10190.06 154.59 o -4 2 2 30807.89 31796.86 514.45 o -2 2 2 53470.13 56129.37 1023.86 o 0 2 2 39377.54 39507.54 637.27 o 2 2 2 20940.64 22025.15 378.61 o 4 2 2 6221.12 6550.01 117.84 o 6 2 2 9.46 -9.41 15.06 o 8 2 2 3328.55 3455.95 77.03 o 10 2 2 1433.02 1575.72 63.17 o 12 2 2 191.75 186.85 34.44 o 14 2 2 12.31 15.84 41.85 o 16 2 2 190.25 182.01 43.85 o 18 2 2 90.83 52.22 47.93 o 20 2 2 735.98 679.18 83.45 o 22 2 2 452.73 309.11 95.03 o 24 2 2 104.95 46.75 81.38 o 26 2 2 0.54 -0.08 89.19 o 28 2 2 4.65 8.49 93.97 o -31 3 2 243.41 295.63 118.69 o -29 3 2 623.28 537.90 164.60 o -27 3 2 999.18 1010.84 148.36 o -25 3 2 1205.61 1199.66 217.07 o -23 3 2 962.08 960.77 135.22 o -21 3 2 393.01 472.26 78.72 o -19 3 2 60.05 53.06 85.77 o -17 3 2 1039.78 1151.14 71.96 o -15 3 2 1954.36 2099.06 70.67 o -13 3 2 13475.05 14614.50 230.05 o -11 3 2 1873.44 1701.04 87.78 o -9 3 2 12103.55 12643.86 199.91 o -7 3 2 29835.85 30102.86 401.71 o -5 3 2 11401.17 11624.99 206.78 o -3 3 2 23344.55 23307.74 420.39 o -1 3 2 35.79 71.91 27.97 o 1 3 2 14460.64 14876.67 317.34 o 3 3 2 7078.43 7670.38 238.11 o 5 3 2 3605.66 3974.85 121.30 o 7 3 2 5426.32 6113.22 116.12 o 9 3 2 1486.92 1571.41 91.44 o 11 3 2 4034.97 3925.09 96.28 o 13 3 2 118.85 89.60 39.91 o 15 3 2 4711.91 4673.77 157.42 o 17 3 2 1129.33 1297.00 195.58 o 19 3 2 10.66 98.73 75.24 o 21 3 2 1204.78 1220.70 157.15 o 23 3 2 1925.38 1971.01 172.13 o 25 3 2 62.67 10.79 92.56 o 27 3 2 321.10 313.69 205.04 o -28 4 2 189.31 36.76 97.16 o -26 4 2 911.00 661.24 136.24 o -24 4 2 3246.94 3040.66 195.07 o -22 4 2 4426.29 4338.21 220.27 o -20 4 2 9143.92 9514.77 326.49 o -18 4 2 17380.65 17421.36 380.76 o -16 4 2 9548.96 10001.42 216.97 o -14 4 2 6047.83 6104.59 136.38 o -12 4 2 345.53 382.43 44.98 o -10 4 2 5977.78 5813.82 133.39 o -8 4 2 6683.49 7049.93 162.08 o -6 4 2 17001.52 17398.65 302.12 o -4 4 2 44921.83 45736.51 1238.38 o -2 4 2 65928.04 64094.30 1063.01 o 0 4 2 67719.73 68576.63 1416.99 o 2 4 2 28599.31 28357.97 520.28 o 4 4 2 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