data_1542475 _cell_angle_alpha 90.000 _cell_angle_beta 97.934 _cell_angle_gamma 90.000 _cell_length_a 12.1957 _cell_length_b 7.9654 _cell_length_c 30.4821 _exptl_crystal_F_000 1300.00 _reflns_d_resolution_high 0.7534 _cod_data_source_file sj4008Isup2.hkl _cod_data_source_block I _shelx_title ' JTFEB12D (MONOKLINIC, P21/C)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.16 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 1 0 0 2894.64 2812.79 58.64 o 2 0 0 1211.82 1261.39 34.73 o 3 0 0 10368.29 10080.51 164.88 o 4 0 0 101738.90 95819.91 1486.95 o 5 0 0 4188.97 4245.54 74.58 o 6 0 0 8541.71 8034.83 126.62 o 7 0 0 17028.10 16454.97 314.04 o 8 0 0 6983.08 6738.82 161.35 o 9 0 0 2743.02 2746.52 64.22 o 10 0 0 6889.86 6933.19 147.45 o 11 0 0 9608.36 9709.20 201.31 o 12 0 0 67.22 36.44 31.20 o 13 0 0 10566.26 10444.76 386.91 o 14 0 0 418.58 411.16 88.47 o 15 0 0 765.94 551.79 81.53 o 16 0 0 33.21 -36.44 78.11 o 1 1 0 2251.87 2236.41 48.62 o 2 1 0 77165.44 73857.62 1677.79 o 3 1 0 185.79 179.77 6.95 o 4 1 0 14961.75 14277.36 163.11 o 5 1 0 4537.56 4344.89 53.94 o 6 1 0 16161.66 16898.20 581.28 o 7 1 0 257.40 202.20 12.24 o 8 1 0 3807.46 3627.47 55.83 o 9 1 0 10054.34 10174.77 174.38 o 10 1 0 205.10 235.92 19.07 o 11 1 0 9063.30 9344.38 155.25 o 12 1 0 1100.61 1108.43 38.28 o 13 1 0 444.45 425.35 46.57 o 14 1 0 0.94 -0.48 44.96 o 15 1 0 3009.95 3018.77 108.07 o 0 2 0 2084.01 2108.03 31.88 o 1 2 0 1994.42 2137.86 47.71 o 2 2 0 3667.51 3644.68 47.21 o 3 2 0 1692.78 1770.66 22.06 o 4 2 0 258.16 314.78 10.42 o 5 2 0 1.93 12.96 6.64 o 6 2 0 1491.82 1398.06 24.15 o 7 2 0 179.59 174.88 11.59 o 8 2 0 397.51 418.50 20.78 o 9 2 0 494.66 495.37 46.00 o 10 2 0 5171.55 5157.53 79.90 o 11 2 0 308.57 253.38 46.00 o 12 2 0 52.96 56.91 38.14 o 13 2 0 186.65 175.21 42.08 o 14 2 0 204.64 81.81 56.08 o 15 2 0 43.11 110.49 64.50 o 1 3 0 882.93 829.98 14.09 o 2 3 0 36.51 24.31 7.33 o 3 3 0 868.31 969.54 42.47 o 4 3 0 3353.31 3449.69 45.36 o 5 3 0 160.60 179.05 19.93 o 6 3 0 233.58 219.15 14.09 o 7 3 0 52.06 61.87 12.09 o 8 3 0 26.48 33.42 13.73 o 9 3 0 1634.43 1643.90 34.80 o 10 3 0 305.78 282.28 22.78 o 11 3 0 77.05 65.50 28.61 o 12 3 0 658.46 631.30 89.38 o 13 3 0 205.57 168.97 52.12 o 14 3 0 50.32 90.15 56.79 o 15 3 0 119.29 254.44 69.80 o 0 4 0 3205.94 3123.42 53.80 o 1 4 0 4620.18 4672.87 122.35 o 2 4 0 2693.37 2692.52 49.47 o 3 4 0 223.13 290.93 10.28 o 4 4 0 47.39 115.67 26.87 o 5 4 0 3274.71 3257.14 52.12 o 6 4 0 4419.29 4325.55 85.06 o 7 4 0 50.08 76.24 21.63 o 8 4 0 1056.67 1029.46 32.96 o 9 4 0 3.97 13.83 16.42 o 10 4 0 374.59 401.78 40.00 o 11 4 0 349.45 256.24 40.75 o 12 4 0 184.90 129.29 52.74 o 13 4 0 1705.90 1600.92 94.06 o 14 4 0 153.89 187.78 123.20 o 1 5 0 263.44 305.87 16.45 o 2 5 0 3781.29 3752.56 51.25 o 3 5 0 43.16 30.86 11.27 o 4 5 0 1007.36 1016.51 53.80 o 5 5 0 872.99 934.99 20.31 o 6 5 0 150.72 186.70 14.34 o 7 5 0 404.68 422.73 21.06 o 8 5 0 3781.68 3895.45 120.58 o 9 5 0 176.44 135.51 31.45 o 10 5 0 60.94 68.75 33.06 o 11 5 0 2727.30 2837.13 110.90 o 12 5 0 109.04 64.10 54.49 o 13 5 0 7.28 -25.68 48.78 o 0 6 0 8868.24 9108.79 185.60 o 1 6 0 746.02 849.69 22.96 o 2 6 0 1357.58 1329.26 31.75 o 3 6 0 620.36 628.99 30.40 o 4 6 0 8209.97 8378.31 257.62 o 5 6 0 85.39 97.87 23.46 o 6 6 0 1534.52 1535.32 123.20 o 7 6 0 26.40 35.98 26.02 o 8 6 0 2701.98 2559.39 92.80 o 9 6 0 468.42 503.89 42.01 o 10 6 0 1451.92 1496.81 77.14 o 11 6 0 1288.34 1392.43 204.73 o 12 6 0 6.27 183.89 97.13 o 1 7 0 447.95 484.04 34.73 o 2 7 0 4126.50 4139.76 131.85 o 3 7 0 506.36 400.90 68.55 o 4 7 0 277.54 252.55 39.00 o 5 7 0 577.88 506.00 44.24 o 6 7 0 2866.46 2911.99 64.85 o 7 7 0 234.09 233.24 39.85 o 8 7 0 1461.39 1476.12 64.57 o 9 7 0 54.39 19.09 46.63 o 10 7 0 154.15 79.82 85.06 o 11 7 0 75.56 178.65 100.66 o 0 8 0 1204.78 1143.42 62.51 o 1 8 0 341.06 286.25 36.44 o 2 8 0 486.51 513.53 41.67 o 3 8 0 1452.01 1448.69 52.04 o 4 8 0 733.17 780.77 58.98 o 5 8 0 134.32 303.85 197.78 o 6 8 0 33.68 95.09 42.00 o 7 8 0 268.36 254.85 42.83 o 8 8 0 719.13 634.21 63.70 o 9 8 0 87.83 129.82 118.87 o 10 8 0 222.29 219.24 75.93 o 1 9 0 9.47 -15.60 46.80 o 2 9 0 4.52 -29.49 50.33 o 3 9 0 298.31 291.49 60.69 o 4 9 0 8.22 17.31 85.06 o 5 9 0 37.93 39.85 83.23 o 6 9 0 137.01 38.14 93.71 o 7 9 0 399.20 510.64 77.89 o 8 9 0 5.77 -58.09 77.27 o 1 10 0 233.35 150.98 105.78 o 2 10 0 25.40 176.94 85.06 o 3 10 0 53.41 -85.06 85.06 o 4 10 0 14.81 -65.93 88.47 o 5 10 0 6.51 170.00 102.36 o -16 1 1 2.10 38.14 86.76 o -15 1 1 27.08 38.31 61.60 o -14 1 1 1486.42 1750.72 75.78 o -13 1 1 0.75 92.88 40.43 o -12 1 1 184.13 177.86 26.64 o -11 1 1 118.35 147.39 21.43 o -10 1 1 2150.54 2053.31 58.13 o -9 1 1 3.54 19.54 17.05 o -8 1 1 2824.07 2909.06 48.46 o -7 1 1 6187.65 6021.10 87.71 o -6 1 1 1522.98 1705.69 26.35 o -5 1 1 1939.09 1794.95 25.76 o -4 1 1 9.11 77.88 56.42 o -3 1 1 340.15 346.84 12.18 o -2 1 1 10063.07 9620.18 229.04 o -1 1 1 7881.54 7700.07 147.45 o 0 1 1 239.61 246.97 6.95 o 1 1 1 980.76 942.11 27.78 o 2 1 1 9596.93 9765.34 108.32 o 3 1 1 6581.34 6446.83 91.09 o 4 1 1 14.85 9.51 7.80 o 5 1 1 3414.93 3466.34 84.15 o 6 1 1 5265.12 5174.83 213.38 o 7 1 1 1173.84 1253.36 56.36 o 8 1 1 233.69 210.70 15.42 o 9 1 1 500.47 520.20 27.78 o 10 1 1 1137.26 1212.97 39.06 o 11 1 1 3486.23 3427.84 61.95 o 12 1 1 2039.18 1988.02 48.66 o 13 1 1 186.29 264.32 43.44 o 14 1 1 0.22 -50.10 50.10 o 15 1 1 280.61 206.19 47.07 o -15 2 1 15.39 31.28 131.85 o -14 2 1 1279.05 1153.40 77.29 o -13 2 1 420.88 356.54 48.18 o -12 2 1 2663.36 3016.14 110.16 o -11 2 1 585.90 594.22 27.89 o -10 2 1 5427.91 5509.44 221.24 o -9 2 1 3920.80 4096.94 65.41 o -8 2 1 1995.35 2081.60 38.00 o -7 2 1 1355.94 1420.06 27.43 o -6 2 1 6284.63 6260.31 83.24 o -5 2 1 5000.66 4865.00 115.40 o -4 2 1 3066.41 3044.76 38.51 o -3 2 1 27454.93 26862.06 271.63 o -2 2 1 39392.44 38313.61 536.13 o -1 2 1 696.81 648.55 10.83 o 0 2 1 5569.17 5698.25 76.35 o 1 2 1 60790.96 57395.21 638.54 o 2 2 1 13375.15 13445.87 254.20 o 3 2 1 7694.76 7685.27 96.27 o 4 2 1 2366.06 2226.82 29.35 o 5 2 1 4284.71 4243.34 60.75 o 6 2 1 471.35 432.19 12.83 o 7 2 1 9775.58 9416.06 121.53 o 8 2 1 3456.63 3541.95 77.20 o 9 2 1 186.80 168.37 19.15 o 10 2 1 2426.04 2496.33 80.67 o 11 2 1 4460.91 4286.93 90.24 o 12 2 1 302.95 284.97 53.80 o 13 2 1 660.20 582.09 42.99 o 14 2 1 3183.12 3412.06 141.54 o 15 2 1 92.21 79.02 67.64 o -15 3 1 138.54 170.09 268.04 o -14 3 1 2767.55 2702.24 175.24 o -13 3 1 223.64 267.24 55.34 o -12 3 1 4686.43 4295.86 139.59 o -11 3 1 3058.29 3061.63 71.15 o -10 3 1 4624.79 4645.34 107.54 o -9 3 1 16.01 2.03 18.62 o -8 3 1 15008.08 15212.67 738.24 o -7 3 1 11915.53 12122.68 183.09 o -6 3 1 471.37 479.05 15.02 o -5 3 1 19635.50 19261.69 256.93 o -4 3 1 4930.78 5122.10 109.31 o -3 3 1 537.74 536.71 17.36 o -2 3 1 1402.62 1466.66 21.26 o -1 3 1 27059.15 26668.76 303.46 o 0 3 1 144.27 127.53 6.12 o 1 3 1 11709.73 11767.89 132.75 o 2 3 1 611.75 583.87 13.53 o 3 3 1 39776.79 40168.55 450.78 o 4 3 1 1016.51 1055.92 19.01 o 5 3 1 12860.75 12233.57 166.85 o 6 3 1 5086.62 4933.49 78.11 o 7 3 1 3625.34 3627.01 53.33 o 8 3 1 769.25 739.09 22.00 o 9 3 1 6703.33 6962.16 106.69 o 10 3 1 450.26 473.92 44.24 o 11 3 1 237.38 211.07 29.37 o 12 3 1 5911.63 5999.15 173.56 o 13 3 1 462.46 453.58 82.44 o 14 3 1 542.22 542.95 68.68 o 15 3 1 1.02 15.36 64.40 o -14 4 1 2314.94 2339.05 136.18 o -13 4 1 407.57 443.36 66.78 o -12 4 1 2057.48 2144.31 123.20 o -11 4 1 2373.85 2465.56 224.71 o -10 4 1 6391.36 6383.77 176.58 o -9 4 1 7058.77 7331.23 338.35 o -8 4 1 2413.28 2460.36 39.20 o -7 4 1 4467.07 4581.84 231.60 o -6 4 1 3162.96 3011.60 55.43 o -5 4 1 5172.44 5286.65 78.43 o -4 4 1 1350.44 1331.88 26.89 o -3 4 1 3714.89 3484.49 41.65 o -2 4 1 1341.71 1369.39 51.18 o -1 4 1 322.96 313.91 19.07 o 0 4 1 460.82 542.50 11.59 o 1 4 1 15881.54 16360.12 172.06 o 2 4 1 2162.98 2349.52 32.37 o 3 4 1 4971.27 5035.17 65.06 o 4 4 1 4205.46 4085.07 60.75 o 5 4 1 4148.49 4119.77 166.58 o 6 4 1 950.18 928.93 58.13 o 7 4 1 1961.32 2017.92 39.10 o 8 4 1 25.57 32.31 13.39 o 9 4 1 1021.30 927.77 106.69 o 10 4 1 516.27 522.04 53.34 o 11 4 1 1092.51 1093.18 70.00 o 12 4 1 20.23 29.49 100.66 o 13 4 1 160.95 146.36 65.93 o 14 4 1 1557.58 1810.29 103.04 o -14 5 1 184.85 223.86 102.36 o -13 5 1 452.75 411.90 63.78 o -12 5 1 253.31 322.43 61.88 o -11 5 1 688.23 751.83 63.31 o -10 5 1 365.50 350.61 43.25 o -9 5 1 1181.41 1106.34 67.64 o -8 5 1 647.19 655.49 46.00 o -7 5 1 139.68 120.44 45.09 o -6 5 1 461.19 422.28 17.25 o -5 5 1 3231.28 3232.79 58.13 o -4 5 1 325.53 326.63 11.43 o -3 5 1 515.49 530.94 15.13 o -2 5 1 420.84 439.92 14.42 o -1 5 1 1579.31 1500.36 32.96 o 0 5 1 2117.89 2217.12 92.86 o 1 5 1 1085.96 1153.43 70.25 o 2 5 1 28.24 33.73 10.28 o 3 5 1 4539.03 4434.78 60.42 o 4 5 1 1957.51 2005.56 35.01 o 5 5 1 1063.29 1030.84 40.76 o 6 5 1 390.30 400.37 18.29 o 7 5 1 294.25 254.57 59.84 o 8 5 1 52.63 44.23 24.68 o 9 5 1 883.07 870.83 67.64 o 10 5 1 3.54 -44.11 44.11 o 11 5 1 362.76 386.17 56.08 o 12 5 1 236.13 176.92 55.15 o 13 5 1 779.55 792.70 77.27 o -13 6 1 89.98 130.15 100.66 o -12 6 1 6.46 35.09 61.16 o -11 6 1 703.45 690.02 58.24 o -10 6 1 75.33 0.59 55.03 o -9 6 1 492.81 466.98 43.80 o -8 6 1 237.25 257.54 59.89 o -7 6 1 92.37 71.04 51.18 o -6 6 1 0.06 18.49 47.71 o -5 6 1 3240.92 3115.19 233.36 o -4 6 1 284.02 302.11 24.31 o -3 6 1 408.40 442.06 56.36 o -2 6 1 765.36 740.26 40.82 o -1 6 1 827.15 971.18 61.54 o 0 6 1 812.02 792.95 22.55 o 1 6 1 75.47 85.57 16.37 o 2 6 1 3398.72 3262.25 57.91 o 3 6 1 6.96 -20.71 26.87 o 4 6 1 529.72 538.60 21.17 o 5 6 1 123.84 85.01 16.45 o 6 6 1 1348.76 1175.23 48.56 o 7 6 1 75.30 68.12 25.85 o 8 6 1 660.93 637.69 46.00 o 9 6 1 113.24 94.31 106.69 o 10 6 1 79.00 -26.82 47.07 o 11 6 1 41.62 24.20 54.83 o 12 6 1 1.31 -31.20 88.47 o -11 7 1 81.59 24.25 86.76 o -10 7 1 261.35 177.10 132.71 o -9 7 1 1886.89 1738.91 65.41 o -8 7 1 387.11 322.80 55.57 o -7 7 1 14.33 44.80 101.51 o -6 7 1 2022.62 1899.11 50.56 o -5 7 1 167.10 116.65 27.20 o -4 7 1 301.66 293.05 31.75 o -3 7 1 89.50 88.47 36.44 o -2 7 1 204.34 268.95 46.80 o -1 7 1 390.69 366.07 36.44 o 0 7 1 311.06 379.96 36.44 o 1 7 1 964.62 950.77 39.85 o 2 7 1 0.94 -13.89 41.67 o 3 7 1 46.88 33.91 23.40 o 4 7 1 352.76 478.23 40.75 o 5 7 1 575.71 613.21 33.02 o 6 7 1 132.24 177.47 43.38 o 7 7 1 207.24 254.50 38.48 o 8 7 1 515.49 498.62 61.60 o 9 7 1 773.31 604.33 68.15 o 10 7 1 319.86 379.96 90.18 o 11 7 1 17.79 -95.42 95.42 o -10 8 1 730.05 551.79 121.49 o -9 8 1 36.04 135.38 93.71 o -8 8 1 375.77 374.92 68.59 o -7 8 1 83.67 134.22 43.94 o -6 8 1 10.11 -43.80 43.80 o -5 8 1 103.97 80.29 66.78 o -4 8 1 974.98 966.37 64.22 o -3 8 1 146.16 145.75 38.14 o -2 8 1 14.74 20.84 36.44 o -1 8 1 732.62 862.29 43.38 o 0 8 1 278.48 305.38 36.44 o 1 8 1 998.53 1136.48 46.80 o 2 8 1 12.47 1.71 41.67 o 3 8 1 2990.93 3012.05 74.58 o 4 8 1 356.20 374.03 97.18 o 5 8 1 97.77 67.86 40.14 o 6 8 1 106.07 61.60 44.96 o 7 8 1 569.74 433.71 86.76 o 8 8 1 172.79 197.93 63.99 o 9 8 1 22.48 7.86 118.87 o 10 8 1 23.09 57.15 80.67 o -8 9 1 275.56 255.17 77.14 o -7 9 1 315.79 274.18 114.55 o -6 9 1 15.34 -50.33 98.95 o -5 9 1 486.42 501.46 97.13 o -4 9 1 454.56 421.64 64.22 o -3 9 1 0.47 57.27 50.33 o -2 9 1 141.64 138.80 57.27 o -1 9 1 664.26 586.40 57.27 o 0 9 1 20.33 41.67 55.57 o 1 9 1 27.73 88.47 50.33 o 2 9 1 88.12 104.07 52.04 o 3 9 1 823.56 936.87 65.93 o 4 9 1 71.89 -20.84 86.76 o 5 9 1 199.81 140.51 92.00 o 6 9 1 167.76 152.81 130.15 o 7 9 1 60.22 -7.22 72.83 o 8 9 1 89.06 105.54 76.58 o -5 10 1 24.35 117.96 97.13 o -4 10 1 123.54 71.17 92.00 o -3 10 1 199.86 119.67 86.76 o -2 10 1 209.35 100.66 85.06 o -1 10 1 253.18 140.51 64.22 o 0 10 1 592.96 716.55 98.95 o 1 10 1 799.84 635.02 100.66 o 2 10 1 16.24 71.17 92.00 o 3 10 1 63.35 55.57 90.18 o 4 10 1 46.22 34.73 97.13 o 5 10 1 73.26 152.69 104.07 o -16 0 2 378.44 256.76 86.76 o -15 0 2 3651.34 3849.98 209.97 o -14 0 2 266.54 215.09 67.64 o -13 0 2 155.67 152.69 53.74 o -12 0 2 4240.44 4183.14 107.60 o -11 0 2 44.19 57.27 26.07 o -10 0 2 3832.32 3735.54 85.06 o -9 0 2 5039.57 5151.22 130.15 o -8 0 2 7174.09 7035.56 145.75 o -7 0 2 281.50 428.58 24.25 o -6 0 2 1195.62 897.02 24.25 o -5 0 2 1026.35 905.68 22.55 o -4 0 2 307.36 327.93 12.18 o -3 0 2 4262.87 4157.07 69.46 o -2 0 2 559.60 502.94 20.84 o -1 0 2 970.40 1011.11 23.34 o 1 0 2 3009.61 3620.88 58.64 o 2 0 2 3486.92 2874.96 43.38 o 3 0 2 933.47 961.24 19.13 o 4 0 2 84003.68 79741.48 1108.70 o 5 0 2 2608.13 2527.90 43.38 o 6 0 2 63.13 79.82 10.36 o 7 0 2 15000.56 14195.90 241.16 o 8 0 2 23865.60 24793.47 579.45 o 9 0 2 1055.19 961.24 34.73 o 10 0 2 364.20 300.15 31.20 o 11 0 2 4159.31 4438.20 102.36 o 12 0 2 2535.67 2406.52 86.76 o 13 0 2 893.35 903.97 76.29 o 14 0 2 174.64 230.80 71.17 o 15 0 2 3289.40 3572.38 199.49 o -16 1 2 44.14 78.12 66.45 o -15 1 2 587.21 437.31 65.42 o -14 1 2 657.53 636.92 58.29 o -13 1 2 2538.30 2535.28 86.47 o -12 1 2 451.90 420.68 46.00 o -11 1 2 3154.56 3247.53 101.51 o -10 1 2 375.94 398.00 58.13 o -9 1 2 2106.15 2277.24 51.53 o -8 1 2 2379.02 2343.77 40.44 o -7 1 2 10235.34 10076.52 268.04 o -6 1 2 4939.20 4843.77 58.74 o -5 1 2 1399.51 1363.60 32.11 o -4 1 2 9699.35 8985.14 157.02 o -3 1 2 5055.91 4942.13 56.40 o -2 1 2 1708.79 1852.50 26.87 o -1 1 2 380.98 518.77 10.36 o 0 1 2 2267.61 2331.26 43.38 o 1 1 2 7822.46 7391.82 301.91 o 2 1 2 14159.35 13774.54 148.09 o 3 1 2 21.38 31.72 5.77 o 4 1 2 13463.69 13085.17 143.77 o 5 1 2 7828.99 8143.13 98.75 o 6 1 2 16416.74 16289.04 373.87 o 7 1 2 1978.11 2037.41 34.97 o 8 1 2 115.18 131.69 13.53 o 9 1 2 4217.51 4255.67 67.44 o 10 1 2 2711.57 2798.84 76.35 o 11 1 2 74.31 44.24 19.65 o 12 1 2 852.66 838.26 105.84 o 13 1 2 4639.08 4881.12 140.45 o 14 1 2 436.79 523.12 58.98 o 15 1 2 25.94 144.84 45.28 o -15 2 2 267.34 365.49 66.79 o -14 2 2 580.84 576.21 64.33 o -13 2 2 3644.59 3478.55 178.71 o -12 2 2 36.66 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