data_2240233 _cell_angle_alpha 90.000 _cell_angle_beta 112.820 _cell_angle_gamma 90.000 _cell_length_a 9.5636 _cell_length_b 10.6300 _cell_length_c 23.7080 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file hb7313Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' s in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.20 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3 0 0 2321.39 2241.16 35.91 o 4 0 0 843.91 828.19 39.88 o 5 0 0 13428.57 14029.76 169.46 o 6 0 0 7794.28 8041.32 351.80 o 7 0 0 112.26 93.23 19.82 o 8 0 0 2866.56 2808.47 148.00 o 9 0 0 953.61 1026.52 110.50 o 10 0 0 7.72 -13.58 25.78 o 2 1 0 2252.15 2285.23 19.47 o 3 1 0 196.23 182.39 8.53 o 4 1 0 1273.38 1367.35 20.21 o 5 1 0 5559.86 5278.29 51.48 o 6 1 0 14.54 24.78 7.74 o 7 1 0 727.25 744.85 32.25 o 8 1 0 316.50 303.53 42.06 o 9 1 0 270.70 173.98 38.21 o 10 1 0 731.55 811.40 41.34 o 1 2 0 111.91 155.15 8.28 o 2 2 0 14964.55 14911.19 204.61 o 3 2 0 267.61 239.76 9.78 o 4 2 0 859.10 1019.47 22.36 o 5 2 0 1433.88 1354.36 23.48 o 6 2 0 3551.89 3517.50 45.18 o 7 2 0 5959.15 5814.53 95.69 o 8 2 0 985.26 990.56 29.91 o 9 2 0 306.10 265.03 46.10 o 10 2 0 128.70 138.50 29.00 o 1 3 0 5684.77 5692.66 33.80 o 2 3 0 963.50 1002.49 28.26 o 3 3 0 13354.41 12832.08 60.41 o 4 3 0 157.74 206.12 13.28 o 5 3 0 6262.43 6356.87 84.08 o 6 3 0 4885.27 4743.72 102.46 o 7 3 0 2079.07 2076.45 32.70 o 8 3 0 2866.63 2883.94 59.00 o 9 3 0 0.22 11.03 12.73 o 10 3 0 628.09 611.71 133.65 o 0 4 0 612.74 549.54 16.06 o 1 4 0 10677.01 10754.37 48.60 o 2 4 0 887.23 945.91 32.97 o 3 4 0 6301.93 7059.19 72.74 o 4 4 0 2625.69 2626.25 24.41 o 5 4 0 386.83 310.37 23.96 o 6 4 0 103.03 93.07 12.00 o 7 4 0 611.16 616.35 24.54 o 8 4 0 164.58 153.09 42.79 o 9 4 0 60.86 52.66 26.21 o 10 4 0 148.34 204.86 79.94 o 1 5 0 4314.82 4571.79 27.92 o 2 5 0 3661.40 4008.85 64.24 o 3 5 0 11858.90 11864.70 162.44 o 4 5 0 747.24 726.18 69.11 o 5 5 0 5977.75 5559.36 202.26 o 6 5 0 255.44 244.11 9.24 o 7 5 0 4.68 11.67 10.02 o 8 5 0 1889.08 2047.80 99.68 o 9 5 0 1073.97 1088.92 215.77 o 0 6 0 6576.76 6835.11 74.98 o 1 6 0 19506.77 20175.67 150.41 o 2 6 0 5873.94 6027.82 43.18 o 3 6 0 2169.95 2053.00 40.95 o 4 6 0 1699.15 1828.89 47.59 o 5 6 0 26.68 39.50 19.16 o 6 6 0 315.67 346.10 94.97 o 7 6 0 1211.34 1295.31 245.24 o 8 6 0 29.05 21.52 26.56 o 9 6 0 373.21 351.68 89.50 o 1 7 0 56.15 101.14 14.41 o 2 7 0 4010.26 3880.55 46.55 o 3 7 0 695.04 652.60 39.60 o 4 7 0 5224.12 5325.02 88.07 o 5 7 0 348.58 405.54 135.30 o 6 7 0 2172.63 2448.17 105.17 o 7 7 0 631.12 577.67 116.60 o 8 7 0 96.49 69.57 53.17 o 0 8 0 6971.51 6894.34 115.50 o 1 8 0 63.11 64.54 10.20 o 2 8 0 595.70 559.08 14.06 o 3 8 0 1265.32 1201.26 37.09 o 4 8 0 1259.38 1188.90 59.32 o 5 8 0 1211.27 1190.48 232.11 o 6 8 0 59.54 52.37 36.03 o 7 8 0 203.57 168.29 47.39 o 8 8 0 0.50 28.49 27.71 o 1 9 0 1322.10 1299.09 21.51 o 2 9 0 5246.11 5169.94 49.13 o 3 9 0 609.67 534.82 114.70 o 4 9 0 7269.42 6946.21 226.02 o 5 9 0 414.60 369.94 81.82 o 6 9 0 72.90 108.11 69.32 o 7 9 0 200.03 188.06 68.65 o 0 10 0 189.41 182.39 22.60 o 1 10 0 4355.35 4447.91 75.61 o 2 10 0 68.38 50.95 9.84 o 3 10 0 1822.42 1945.72 87.71 o 4 10 0 294.35 295.12 113.17 o 5 10 0 44.47 59.33 44.33 o 6 10 0 673.39 591.98 130.78 o 1 11 0 128.83 104.77 17.57 o 2 11 0 1322.40 1295.52 68.62 o 3 11 0 56.33 61.16 33.33 o 4 11 0 1649.41 1590.18 69.55 o 5 11 0 17.32 -0.52 36.75 o 0 12 0 977.91 952.12 46.02 o 1 12 0 996.34 1100.95 48.43 o 2 12 0 479.36 400.34 114.59 o 3 12 0 621.79 573.52 46.81 o -10 1 1 1892.21 1918.72 47.37 o -9 1 1 1321.91 1157.93 39.24 o -8 1 1 539.23 461.90 41.24 o -7 1 1 7904.79 8216.64 92.20 o -6 1 1 64.29 80.66 11.73 o -5 1 1 15156.59 15172.63 176.04 o -4 1 1 752.44 760.16 28.95 o -3 1 1 8024.03 7575.95 46.16 o -2 1 1 16837.29 17077.79 98.89 o 1 1 1 4892.82 4798.77 50.69 o 2 1 1 257.99 268.48 7.83 o 3 1 1 8319.73 7925.54 46.53 o 4 1 1 888.55 702.60 18.86 o 5 1 1 2522.65 2709.69 31.27 o 6 1 1 7327.05 7333.59 85.57 o 7 1 1 5.08 3.27 8.71 o 8 1 1 6544.40 6704.06 85.83 o 9 1 1 622.75 650.17 74.68 o 10 1 1 179.68 174.38 42.09 o -10 2 1 127.92 149.54 35.40 o -9 2 1 0.20 16.27 6.94 o -8 2 1 125.32 121.52 23.96 o -7 2 1 2790.71 2913.16 38.52 o -6 2 1 87.33 103.17 14.80 o -5 2 1 2159.31 2211.45 26.12 o -4 2 1 3384.03 3583.99 32.72 o -3 2 1 5669.94 5614.44 54.63 o -2 2 1 32401.20 28828.68 920.31 o -1 2 1 43.03 66.36 5.17 o 0 2 1 12493.15 12907.34 103.52 o 1 2 1 13536.81 13606.98 147.44 o 2 2 1 2470.65 2366.37 15.94 o 3 2 1 11988.27 12199.31 44.39 o 4 2 1 2700.57 2931.36 37.62 o 5 2 1 886.75 760.91 15.39 o 6 2 1 109.96 104.07 16.33 o 7 2 1 1809.55 1754.44 31.76 o 8 2 1 29.72 29.24 11.69 o 9 2 1 896.97 954.91 101.90 o 10 2 1 7.84 24.98 17.21 o -10 3 1 546.30 507.00 163.18 o -9 3 1 177.80 168.22 42.58 o -8 3 1 102.92 104.88 21.75 o -7 3 1 43.67 49.26 9.93 o -6 3 1 7607.27 7902.03 88.40 o -5 3 1 1542.26 1341.19 19.63 o -4 3 1 11985.49 12593.68 70.64 o -3 3 1 2735.31 2728.17 12.82 o -2 3 1 2690.07 2680.48 32.32 o -1 3 1 197.52 233.51 9.79 o 0 3 1 9991.02 9802.08 43.58 o 1 3 1 19126.97 18736.56 74.93 o 2 3 1 13700.05 13833.77 131.70 o 3 3 1 400.91 345.54 12.00 o 4 3 1 10.78 34.44 7.21 o 5 3 1 947.33 937.35 23.93 o 6 3 1 4750.38 4868.27 55.87 o 7 3 1 133.97 124.88 23.79 o 8 3 1 282.46 288.60 18.66 o 9 3 1 113.10 99.82 25.85 o 10 3 1 20.23 18.91 20.59 o -10 4 1 866.00 922.04 69.83 o -9 4 1 564.52 606.45 125.87 o -8 4 1 1899.17 2026.90 50.84 o -7 4 1 134.62 115.57 21.37 o -6 4 1 124.62 125.11 13.39 o -5 4 1 22.09 30.17 7.74 o -4 4 1 3906.68 3145.76 126.83 o -3 4 1 1491.54 1730.65 32.88 o -2 4 1 8579.33 7916.31 55.61 o -1 4 1 2326.67 2360.16 18.64 o 0 4 1 15254.29 15130.96 65.50 o 1 4 1 6604.64 6742.16 34.68 o 2 4 1 2978.30 2936.78 100.02 o 3 4 1 9939.53 10392.71 68.82 o 4 4 1 478.26 524.37 13.89 o 5 4 1 5411.27 5538.55 39.27 o 6 4 1 4311.50 4348.88 53.99 o 7 4 1 493.91 497.71 21.43 o 8 4 1 67.08 69.19 22.09 o 9 4 1 683.00 821.11 104.54 o -9 5 1 318.68 295.37 63.29 o -8 5 1 2874.31 3012.27 124.16 o -7 5 1 11.06 17.77 11.55 o -6 5 1 4578.81 4858.29 134.04 o -5 5 1 1358.92 1199.13 37.73 o -4 5 1 3334.75 3296.02 66.27 o -3 5 1 1743.86 1589.82 43.30 o -2 5 1 683.33 779.90 19.63 o -1 5 1 1577.49 1579.07 18.76 o 0 5 1 415.06 442.16 15.14 o 1 5 1 259.41 244.05 16.90 o 2 5 1 2346.84 2426.65 25.22 o 3 5 1 379.58 348.60 52.86 o 4 5 1 4788.42 4896.86 80.76 o 5 5 1 235.20 200.35 64.62 o 6 5 1 1193.44 1125.47 51.31 o 7 5 1 3443.38 3681.57 67.80 o 8 5 1 0.31 40.12 38.91 o 9 5 1 1225.37 1305.08 76.22 o -9 6 1 189.18 144.02 94.42 o -8 6 1 744.48 795.23 97.75 o -7 6 1 986.36 892.47 60.28 o -6 6 1 1311.85 1277.05 250.40 o -5 6 1 386.81 382.93 68.40 o -4 6 1 980.34 959.19 59.14 o -3 6 1 1818.33 1675.82 54.20 o -2 6 1 11145.48 10720.12 67.61 o -1 6 1 5851.36 5987.85 107.04 o 0 6 1 2789.00 2678.32 29.10 o 1 6 1 2579.00 2762.09 28.42 o 2 6 1 4103.32 4221.45 49.66 o 3 6 1 5385.68 5358.27 95.65 o 4 6 1 6038.13 6113.89 168.91 o 5 6 1 2743.64 2948.61 93.99 o 6 6 1 45.01 36.75 30.77 o 7 6 1 3.86 -8.78 41.43 o 8 6 1 369.79 436.05 94.98 o 9 6 1 301.35 312.06 141.34 o -9 7 1 5.22 28.81 30.14 o -8 7 1 325.48 307.70 97.81 o -7 7 1 2085.20 2179.99 106.45 o -6 7 1 756.02 787.89 200.40 o -5 7 1 2184.30 2167.57 92.71 o -4 7 1 2088.08 2005.32 57.94 o -3 7 1 1389.59 1485.62 39.55 o -2 7 1 3798.20 3801.33 38.41 o -1 7 1 286.19 266.27 26.56 o 0 7 1 4.25 11.46 6.99 o 1 7 1 118.29 94.37 12.61 o 2 7 1 2607.98 2459.35 34.37 o 3 7 1 1128.75 1128.81 45.30 o 4 7 1 787.12 827.47 53.92 o 5 7 1 3142.66 3192.97 98.82 o 6 7 1 801.12 919.48 152.45 o 7 7 1 572.11 560.68 53.97 o 8 7 1 421.04 497.70 147.82 o -8 8 1 1935.28 2165.22 96.82 o -7 8 1 527.71 589.85 149.14 o -6 8 1 482.90 391.81 103.86 o -5 8 1 1190.14 991.83 103.36 o -4 8 1 1.06 20.98 30.58 o -3 8 1 10129.28 10433.36 150.35 o -2 8 1 35.10 35.16 6.99 o -1 8 1 7644.10 8018.39 85.71 o 0 8 1 833.59 781.41 24.22 o 1 8 1 2073.51 2051.21 28.95 o 2 8 1 4146.22 4042.21 90.62 o 3 8 1 6.34 17.35 18.64 o 4 8 1 2066.74 2174.44 107.36 o 5 8 1 1371.96 1448.97 83.67 o 6 8 1 597.88 656.16 147.26 o 7 8 1 272.95 284.35 85.42 o 8 8 1 270.57 234.69 67.97 o -7 9 1 159.32 148.93 61.55 o -6 9 1 1270.27 1052.18 276.48 o -5 9 1 583.62 553.75 112.38 o -4 9 1 1073.15 1142.41 67.09 o -3 9 1 12.68 28.76 17.71 o -2 9 1 7.06 8.87 5.35 o -1 9 1 180.03 151.35 21.06 o 0 9 1 262.70 248.15 23.11 o 1 9 1 174.70 192.62 16.82 o 2 9 1 725.94 736.56 18.35 o 3 9 1 94.47 124.51 37.18 o 4 9 1 17.31 9.32 33.23 o 5 9 1 7.68 27.63 18.73 o 6 9 1 820.32 853.91 118.37 o 7 9 1 12.37 17.51 24.21 o -6 10 1 32.25 10.22 28.41 o -5 10 1 1106.46 1028.23 166.24 o -4 10 1 24.40 22.95 20.78 o -3 10 1 961.76 987.36 167.09 o -2 10 1 468.40 516.13 29.67 o -1 10 1 3239.45 3467.92 60.22 o 0 10 1 1004.53 939.40 25.31 o 1 10 1 1394.29 1384.22 40.52 o 2 10 1 2015.22 2071.72 56.33 o 3 10 1 314.01 271.20 71.75 o 4 10 1 3193.34 3399.39 137.28 o 5 10 1 141.30 157.97 57.18 o 6 10 1 659.00 708.01 151.20 o -4 11 1 2650.81 2613.84 81.68 o -3 11 1 41.17 45.13 46.18 o -2 11 1 628.20 555.74 173.71 o -1 11 1 386.95 349.87 45.66 o 0 11 1 355.61 289.42 35.48 o 1 11 1 1498.96 1453.10 95.57 o 2 11 1 1988.01 1902.80 100.68 o 3 11 1 1.48 4.93 19.79 o 4 11 1 227.97 240.45 106.68 o 5 11 1 1493.96 1524.23 107.88 o -3 12 1 576.87 363.86 137.05 o -2 12 1 113.98 104.08 46.44 o -1 12 1 69.60 68.33 23.97 o 0 12 1 566.92 426.36 76.57 o 1 12 1 110.36 77.19 42.07 o 2 12 1 166.47 110.64 72.73 o 3 12 1 86.58 74.12 25.65 o -10 0 2 890.72 792.18 155.02 o -9 0 2 308.93 294.37 101.75 o -8 0 2 2453.38 2549.33 49.61 o -7 0 2 228.11 204.98 29.60 o -6 0 2 49.55 61.26 18.96 o -5 0 2 323.05 308.25 23.82 o -4 0 2 25472.07 24901.86 139.53 o -3 0 2 1631.79 1487.34 35.49 o 2 0 2 19030.58 19094.20 156.96 o 3 0 2 71933.02 69389.63 2206.35 o 4 0 2 304.33 363.55 23.43 o 5 0 2 122.08 132.78 27.01 o 6 0 2 317.58 338.77 54.28 o 7 0 2 5596.73 5781.05 79.37 o 8 0 2 690.06 697.32 31.80 o 9 0 2 1906.81 2047.99 146.36 o 10 0 2 578.44 507.40 132.25 o -10 1 2 23.22 14.77 21.70 o -9 1 2 2384.11 2323.37 106.06 o -8 1 2 497.88 473.65 41.80 o -7 1 2 8471.98 8529.23 100.20 o -6 1 2 304.05 293.63 29.55 o -5 1 2 286.93 248.56 23.01 o -4 1 2 3078.82 3042.97 51.61 o -3 1 2 15.23 17.45 4.19 o -2 1 2 305.34 282.89 7.56 o -1 1 2 1492.53 1368.29 35.93 o 1 1 2 26568.47 25353.10 192.79 o 2 1 2 363.09 348.59 10.82 o 3 1 2 1329.80 1234.49 21.32 o 4 1 2 1410.36 1724.88 25.51 o 5 1 2 2590.23 2587.14 37.65 o 6 1 2 858.25 838.87 19.48 o 7 1 2 328.14 304.41 41.10 o 8 1 2 683.30 701.39 33.32 o 9 1 2 84.23 78.72 20.77 o 10 1 2 13.96 32.62 15.21 o -10 2 2 2438.43 2479.63 76.32 o -9 2 2 596.49 536.07 30.07 o -8 2 2 72.00 51.80 11.44 o -7 2 2 906.47 945.46 28.34 o -6 2 2 3634.51 3620.13 39.74 o -5 2 2 4797.43 4756.29 40.98 o -4 2 2 16182.62 15800.50 111.78 o -3 2 2 132.35 137.53 9.95 o -2 2 2 28717.10 23558.75 196.91 o -1 2 2 661.53 530.84 12.79 o 0 2 2 254.26 319.33 7.76 o 1 2 2 6961.17 6636.43 35.25 o 2 2 2 2042.69 2090.30 36.73 o 3 2 2 4143.90 4030.13 41.87 o 4 2 2 1184.64 1193.66 16.01 o 5 2 2 4511.95 4685.71 57.06 o 6 2 2 67.76 65.75 11.33 o 7 2 2 641.41 626.31 35.90 o 8 2 2 495.68 459.87 40.42 o 9 2 2 2379.74 2508.43 84.04 o 10 2 2 1140.42 1079.31 43.09 o -10 3 2 181.71 199.38 43.52 o -9 3 2 602.79 723.75 40.65 o -8 3 2 16.64 8.29 9.55 o -7 3 2 4722.49 4975.74 62.05 o -6 3 2 112.06 140.72 21.88 o -5 3 2 13184.83 13327.05 130.46 o -4 3 2 2042.51 2065.09 25.58 o -3 3 2 1908.01 1946.59 20.17 o -2 3 2 7780.46 7376.80 40.78 o -1 3 2 9420.34 9343.35 56.54 o 0 3 2 3036.76 2910.04 32.33 o 1 3 2 6515.08 6432.85 32.63 o 2 3 2 3092.43 3051.48 24.02 o 3 3 2 3705.03 3842.61 22.15 o 4 3 2 16254.69 15826.57 103.20 o 5 3 2 92.18 107.78 15.74 o 6 3 2 3335.91 3494.10 48.66 o 7 3 2 449.59 398.14 39.18 o 8 3 2 78.67 77.83 17.53 o 9 3 2 277.50 285.01 39.54 o -10 4 2 109.69 117.07 30.97 o -9 4 2 330.76 292.87 117.85 o -8 4 2 61.26 44.67 10.66 o -7 4 2 19.61 31.97 11.07 o -6 4 2 9.61 12.52 4.27 o -5 4 2 1993.58 1943.67 28.00 o -4 4 2 1890.17 1932.94 99.90 o -3 4 2 488.16 329.36 44.47 o -2 4 2 816.92 833.24 35.65 o -1 4 2 1112.94 1110.69 19.17 o 0 4 2 5092.59 4980.60 30.55 o 1 4 2 513.58 469.41 12.76 o 2 4 2 15268.99 15425.94 115.63 o 3 4 2 1593.32 1535.01 18.12 o 4 4 2 2333.17 2277.47 32.28 o 5 4 2 229.40 215.57 15.59 o 6 4 2 23.40 24.24 9.05 o 7 4 2 236.82 206.78 22.19 o 8 4 2 976.80 1066.14 81.81 o 9 4 2 2.03 -11.34 38.45 o -10 5 2 247.61 171.90 66.26 o -9 5 2 1391.21 1420.99 190.27 o -8 5 2 215.35 194.87 22.21 o -7 5 2 5430.54 5667.66 145.04 o -6 5 2 348.21 481.39 116.05 o -5 5 2 2817.06 2870.53 61.18 o -4 5 2 884.93 899.91 48.86 o -3 5 2 1334.10 1302.60 35.87 o -2 5 2 12324.63 12738.16 105.03 o -1 5 2 7632.17 8192.54 35.24 o 0 5 2 3088.51 3128.13 29.48 o 1 5 2 2172.43 2179.60 26.88 o 2 5 2 880.24 897.04 14.20 o 3 5 2 328.42 306.75 18.88 o 4 5 2 7876.84 7752.62 114.49 o 5 5 2 601.02 602.56 27.00 o 6 5 2 3956.68 3875.77 78.85 o 7 5 2 2.51 4.62 4.59 o 8 5 2 187.48 227.57 104.13 o 9 5 2 125.19 159.21 49.44 o -9 6 2 428.71 425.80 140.87 o -8 6 2 183.54 164.11 43.20 o -7 6 2 3.17 -14.85 34.46 o -6 6 2 49.67 75.04 27.83 o -5 6 2 2351.52 2182.53 51.13 o -4 6 2 194.61 208.76 38.21 o -3 6 2 5383.48 5594.31 186.24 o -2 6 2 4914.52 4856.98 50.82 o -1 6 2 6164.65 6313.53 48.47 o 0 6 2 8309.39 8408.05 66.84 o 1 6 2 3429.62 3410.05 31.67 o 2 6 2 2839.27 2747.49 35.16 o 3 6 2 1061.29 1113.26 46.64 o 4 6 2 825.80 797.07 79.31 o 5 6 2 359.26 445.36 145.15 o 6 6 2 499.84 701.49 170.51 o 7 6 2 82.10 115.53 51.00 o 8 6 2 483.99 527.86 74.92 o 9 6 2 95.34 129.47 44.43 o -9 7 2 584.10 527.86 241.60 o -8 7 2 3658.94 4083.02 124.37 o -7 7 2 754.68 837.87 166.15 o -6 7 2 4911.43 5008.50 163.81 o -5 7 2 152.40 141.56 38.70 o -4 7 2 376.68 319.18 59.67 o -3 7 2 2222.53 2215.97 54.54 o -2 7 2 1914.78 2001.46 37.85 o -1 7 2 2099.68 2075.95 22.42 o 0 7 2 9595.96 9760.52 78.72 o 1 7 2 427.16 409.90 16.30 o 2 7 2 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