# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 10Tmsc9_0ma in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 897.81 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.7570 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 21.5420 _cell_length_b 11.6840 _cell_length_c 15.1260 _cell_angle_alpha 90.000 _cell_angle_beta 118.172 _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 4 0 0 136575.23 140871.67 1332.23 o 6 0 0 97771.20 97031.01 947.41 o 8 0 0 16443.29 17084.80 236.29 o 10 0 0 1424.95 1388.84 90.54 o 12 0 0 266308.50 258912.02 3605.65 o 14 0 0 74992.34 75183.30 973.13 o 16 0 0 43587.05 43803.46 708.65 o 18 0 0 105375.27 105464.70 2384.60 o 20 0 0 4820.56 4794.93 457.83 o 22 0 0 1908.35 1775.55 384.05 o 24 0 0 24005.98 24964.62 2454.49 o 3 1 0 9332.26 9929.67 232.46 o 5 1 0 57474.19 61110.33 429.07 o 7 1 0 23247.72 23298.83 186.70 o 9 1 0 6211.77 6358.25 95.25 o 11 1 0 12964.58 13598.30 204.61 o 13 1 0 8.99 39.68 48.16 o 15 1 0 21600.72 21757.59 271.42 o 17 1 0 1766.67 1892.53 180.62 o 19 1 0 1657.48 1752.35 199.52 o 21 1 0 1525.56 1529.09 249.89 o 23 1 0 196.37 307.79 234.89 o 25 1 0 460.07 -244.99 295.90 o 0 2 0 504868.84 478797.47 21652.66 o 2 2 0 94975.20 92608.23 666.69 o 4 2 0 226270.44 224179.30 1639.19 o 6 2 0 282094.91 283534.72 1859.55 o 8 2 0 45831.91 45219.36 334.75 o 10 2 0 23865.41 23836.64 253.70 o 12 2 0 156758.73 157841.50 1467.10 o 14 2 0 55557.48 55888.14 588.63 o 16 2 0 33158.43 34306.00 437.83 o 18 2 0 87318.26 87123.70 1351.00 o 20 2 0 25435.37 24848.04 641.21 o 22 2 0 3705.24 3642.54 370.65 o 24 2 0 34794.64 35221.77 933.15 o 1 3 0 113383.51 116898.41 903.60 o 3 3 0 39333.11 38965.52 320.55 o 5 3 0 66303.66 66212.59 538.89 o 7 3 0 19152.31 20614.58 197.36 o 9 3 0 320.22 396.95 53.27 o 11 3 0 36278.79 36310.00 373.94 o 13 3 0 97.06 -4.57 54.26 o 15 3 0 41785.12 42595.94 552.55 o 17 3 0 1359.70 1320.85 207.91 o 19 3 0 15076.86 14757.18 513.09 o 21 3 0 419.49 337.57 222.30 o 23 3 0 138.93 67.55 242.11 o 0 4 0 16521.40 15494.77 262.03 o 2 4 0 23004.06 23594.03 274.53 o 4 4 0 18792.98 19675.49 245.20 o 6 4 0 433400.19 432698.38 3134.44 o 8 4 0 51233.89 49143.54 498.86 o 10 4 0 79962.97 81989.91 703.86 o 12 4 0 93416.80 93071.24 834.89 o 14 4 0 11921.28 12361.53 229.99 o 16 4 0 118.87 224.93 152.76 o 18 4 0 59929.45 60007.07 1165.51 o 20 4 0 46867.98 46716.11 1021.89 o 22 4 0 8816.37 7602.92 458.29 o 24 4 0 59142.65 57814.93 1280.84 o 1 5 0 4611.59 3874.74 99.16 o 3 5 0 91879.64 93674.44 773.46 o 5 5 0 18900.07 18911.23 244.32 o 7 5 0 7045.59 6782.03 170.87 o 9 5 0 22176.44 21819.17 278.42 o 11 5 0 3042.93 2949.08 107.01 o 13 5 0 3345.87 3505.56 126.30 o 15 5 0 21671.68 21771.03 496.83 o 17 5 0 2138.72 2173.80 248.85 o 19 5 0 5757.28 5765.53 371.79 o 21 5 0 13474.85 12834.96 634.28 o 23 5 0 1841.86 1478.98 311.57 o 0 6 0 20743.09 19728.25 388.10 o 2 6 0 105706.48 108092.74 974.23 o 4 6 0 2553.27 2545.25 108.97 o 6 6 0 185173.84 181733.38 1566.43 o 8 6 0 45596.55 45665.18 516.39 o 10 6 0 57572.18 58446.71 618.38 o 12 6 0 45908.96 45657.16 573.93 o 14 6 0 7634.75 7534.20 296.46 o 16 6 0 33.65 -31.43 167.73 o 18 6 0 25188.19 24450.93 682.35 o 20 6 0 35597.63 36176.50 893.34 o 22 6 0 6193.82 6018.10 437.99 o 1 7 0 174.84 265.90 70.87 o 3 7 0 51604.49 50435.76 616.46 o 5 7 0 63428.36 64669.45 721.70 o 7 7 0 11443.04 11893.77 227.25 o 9 7 0 99883.31 99933.27 1048.04 o 11 7 0 1271.39 1192.27 114.07 o 13 7 0 20497.07 19625.99 387.78 o 15 7 0 13886.09 13948.81 494.35 o 17 7 0 21361.73 21734.32 643.27 o 19 7 0 206.31 -16.53 214.23 o 21 7 0 37844.66 38632.68 969.81 o 0 8 0 101760.20 101978.39 1610.00 o 2 8 0 16890.38 17096.29 361.19 o 4 8 0 18171.57 17622.50 428.35 o 6 8 0 57533.64 56813.55 718.11 o 8 8 0 8275.34 8721.10 240.26 o 10 8 0 3046.06 3195.38 176.39 o 12 8 0 38531.59 39754.73 742.90 o 14 8 0 11090.44 10771.96 526.50 o 16 8 0 9334.58 8724.81 454.03 o 18 8 0 28266.62 28072.47 781.28 o 20 8 0 10849.15 10841.41 741.56 o 1 9 0 5394.81 5335.77 213.44 o 3 9 0 54949.90 55620.12 779.10 o 5 9 0 25933.82 25879.13 579.28 o 7 9 0 10389.01 10588.02 300.89 o 9 9 0 128883.49 129332.84 1662.57 o 11 9 0 2524.58 2695.87 309.61 o 13 9 0 15188.78 15030.14 587.27 o 15 9 0 14200.74 14429.11 601.06 o 17 9 0 15189.12 14810.27 1073.89 o 19 9 0 739.40 787.64 316.40 o 0 10 0 117955.60 116978.93 1889.65 o 2 10 0 2684.87 2884.22 210.70 o 4 10 0 27658.86 27448.22 476.06 o 6 10 0 1772.51 1779.26 169.59 o 8 10 0 3223.60 3233.90 225.60 o 10 10 0 830.63 1098.94 219.35 o 12 10 0 26929.53 27054.18 714.44 o 14 10 0 18307.28 18687.72 758.37 o 16 10 0 6850.25 6801.72 502.45 o 18 10 0 18348.28 18677.40 981.18 o 1 11 0 21491.05 22048.16 441.93 o 3 11 0 80011.66 80142.11 1038.99 o 5 11 0 8776.94 9048.72 311.54 o 7 11 0 16977.40 16801.51 534.18 o 9 11 0 41135.79 40787.29 827.71 o 11 11 0 22725.74 22848.88 675.80 o 13 11 0 4864.50 5092.65 450.27 o 15 11 0 39594.91 39888.89 1181.05 o 17 11 0 5905.11 5913.85 518.70 o 0 12 0 25412.66 26039.24 719.13 o 2 12 0 1746.18 1993.30 195.74 o 4 12 0 8262.08 8645.67 350.26 o 6 12 0 4106.18 4001.41 285.63 o 8 12 0 1169.86 908.93 227.69 o 10 12 0 221.20 327.19 235.71 o 12 12 0 7221.78 6679.30 522.12 o 14 12 0 7163.08 7391.49 554.18 o 1 13 0 29788.62 30479.41 622.85 o 3 13 0 60336.29 59764.82 1025.74 o 5 13 0 1564.88 1719.30 244.84 o 7 13 0 10986.28 11330.55 506.42 o 9 13 0 23374.03 24566.36 688.12 o 11 13 0 18467.60 18837.41 815.81 o 13 13 0 4504.76 3444.60 453.50 o 0 14 0 471.21 420.78 306.01 o 2 14 0 23.49 287.95 234.37 o 4 14 0 619.30 600.73 231.10 o 6 14 0 2568.58 2631.20 323.96 o 8 14 0 2953.79 3508.63 361.57 o 10 14 0 888.22 648.05 308.16 o 1 15 0 13493.09 13278.48 672.09 o 3 15 0 42805.08 43914.51 999.20 o 5 15 0 5473.98 5593.70 471.59 o -25 1 1 4219.98 4190.31 376.89 o -23 1 1 37844.63 37085.86 879.29 o -21 1 1 72528.95 72471.63 1162.10 o -19 1 1 1126.91 1105.92 187.21 o -17 1 1 26389.30 26707.31 385.46 o -15 1 1 82389.57 82574.15 1151.41 o -13 1 1 66043.78 66166.63 553.55 o -11 1 1 21239.45 20778.95 256.88 o -9 1 1 343292.81 333316.28 2030.08 o -7 1 1 24354.41 24867.81 202.36 o -5 1 1 285013.78 286262.56 1748.52 o -3 1 1 231869.78 207110.83 3043.39 o 3 1 1 256662.88 257134.83 2150.25 o 5 1 1 133278.17 135174.70 1100.58 o 7 1 1 126055.42 125574.07 952.49 o 9 1 1 312956.88 307141.13 2197.03 o 11 1 1 10010.62 10398.08 131.02 o 13 1 1 70640.65 70913.80 629.66 o 15 1 1 48136.70 48475.73 500.41 o 17 1 1 56605.93 58159.14 950.76 o 19 1 1 17433.78 16244.64 481.68 o 21 1 1 131680.45 128648.73 2708.05 o 23 1 1 19428.68 19529.99 702.24 o -24 2 1 10303.83 10988.91 611.91 o -22 2 1 1439.79 1490.85 254.64 o -20 2 1 3474.43 3268.53 261.99 o -18 2 1 971.60 985.10 173.07 o -16 2 1 599.68 439.53 77.23 o -14 2 1 6938.07 6678.42 154.69 o -12 2 1 2182.87 1952.38 75.68 o -10 2 1 21640.46 21662.29 228.31 o -8 2 1 16864.37 16750.74 167.83 o -6 2 1 91522.31 95099.41 656.12 o -4 2 1 7043.09 6632.08 82.86 o -2 2 1 2464.21 2314.28 47.40 o 0 2 1 4378.22 4517.94 98.10 o 2 2 1 49971.79 51521.67 404.68 o 4 2 1 15414.08 16745.87 150.36 o 6 2 1 148819.11 154869.16 1208.04 o 8 2 1 605.18 406.28 42.66 o 10 2 1 26303.00 25764.91 263.23 o 12 2 1 2759.09 2962.19 96.64 o 14 2 1 80.11 121.69 57.43 o 16 2 1 3785.21 3896.02 175.80 o 18 2 1 122.05 248.41 174.49 o 20 2 1 5093.32 4130.40 725.19 o 22 2 1 2318.24 1998.90 300.57 o 24 2 1 8103.89 8709.56 511.99 o -25 3 1 1762.16 1676.29 332.47 o -23 3 1 13152.58 12494.49 586.65 o -21 3 1 52975.93 53389.80 1385.12 o -19 3 1 13795.75 12516.21 491.79 o -17 3 1 23936.88 24863.31 630.88 o -15 3 1 92503.58 92306.05 898.71 o -13 3 1 9673.87 9988.25 176.45 o -11 3 1 92334.45 94067.91 769.92 o -9 3 1 225071.28 225517.83 1749.28 o -7 3 1 27860.04 26790.67 233.50 o -5 3 1 183629.17 185105.41 1256.14 o -3 3 1 277937.69 281332.84 1973.73 o -1 3 1 25442.14 25159.99 236.06 o 1 3 1 138641.50 139205.53 1064.20 o 3 3 1 262797.53 266827.44 1953.68 o 5 3 1 61010.21 62172.49 480.17 o 7 3 1 77824.69 79423.71 602.87 o 9 3 1 93325.98 90090.56 807.68 o 11 3 1 55685.77 56824.30 595.90 o 13 3 1 17974.69 18056.75 269.32 o 15 3 1 139174.36 141517.48 1623.73 o 17 3 1 38928.54 38973.00 830.90 o 19 3 1 14689.50 14632.64 617.77 o 21 3 1 41799.33 43158.36 978.43 o 23 3 1 12401.27 12164.54 689.69 o -24 4 1 18444.87 18984.97 706.66 o -22 4 1 1223.21 1381.81 281.26 o -20 4 1 9686.10 9346.88 468.40 o -18 4 1 2354.12 1997.98 246.18 o -16 4 1 8.50 -174.88 105.17 o -14 4 1 21.64 8.67 57.93 o -12 4 1 49193.71 49004.11 481.28 o -10 4 1 89468.33 91959.21 822.84 o -8 4 1 9034.06 8335.59 145.44 o -6 4 1 57913.94 57306.14 474.02 o -4 4 1 682.09 674.18 46.29 o -2 4 1 1740.47 1998.54 64.06 o 0 4 1 6472.09 6492.37 105.33 o 2 4 1 66906.88 68881.54 556.44 o 4 4 1 103.00 132.96 30.34 o 6 4 1 83077.58 81579.63 709.85 o 8 4 1 1809.81 1900.61 77.65 o 10 4 1 45467.89 46014.64 499.33 o 12 4 1 6964.17 6980.88 174.95 o 14 4 1 986.24 917.91 104.66 o 16 4 1 165.07 302.83 157.39 o 18 4 1 12314.99 13155.88 472.05 o 20 4 1 9705.84 9714.32 473.10 o 22 4 1 9184.44 9331.68 497.59 o -23 5 1 6543.28 6198.86 450.31 o -21 5 1 29655.51 30887.41 1151.84 o -19 5 1 33455.12 31981.68 799.28 o -17 5 1 38344.59 38922.16 865.84 o -15 5 1 147276.42 146531.08 1912.85 o -13 5 1 980.05 1149.91 86.06 o -11 5 1 102432.40 103990.77 935.46 o -9 5 1 99533.95 101103.57 1123.23 o -7 5 1 30438.88 29771.20 336.04 o -5 5 1 17279.66 18429.77 233.35 o -3 5 1 315199.66 308946.03 2340.05 o -1 5 1 36773.83 37791.61 361.40 o 1 5 1 128484.91 128786.93 1025.75 o 3 5 1 112973.87 110835.64 974.90 o 5 5 1 8705.34 9380.25 167.16 o 7 5 1 6557.59 6722.60 136.02 o 9 5 1 70468.64 70008.20 650.28 o 11 5 1 96047.02 95787.73 900.97 o 13 5 1 5465.68 5372.63 198.88 o 15 5 1 145375.19 142979.58 2361.44 o 17 5 1 10680.55 10802.80 464.51 o 19 5 1 18519.20 18428.02 592.19 o 21 5 1 23792.31 24004.96 708.17 o 23 5 1 14080.92 13107.10 611.10 o -22 6 1 847.21 670.60 270.89 o -20 6 1 6065.95 5768.27 398.83 o -18 6 1 45327.25 43430.84 1355.03 o -16 6 1 15027.31 15199.91 521.10 o -14 6 1 9707.52 9580.03 277.68 o -12 6 1 39454.94 40073.64 507.24 o -10 6 1 7079.90 7505.48 182.73 o -8 6 1 11534.77 11237.56 205.20 o -6 6 1 49667.55 48558.07 511.16 o -4 6 1 20635.28 20200.54 298.99 o -2 6 1 30108.09 30524.01 352.00 o 0 6 1 48907.30 47366.95 433.08 o 2 6 1 8236.41 8596.12 170.17 o 4 6 1 40624.93 42068.74 469.92 o 6 6 1 28934.70 28857.03 382.09 o 8 6 1 8107.93 8028.71 166.33 o 10 6 1 391.51 400.46 72.30 o 12 6 1 18257.36 18883.07 289.72 o 14 6 1 14642.05 14232.62 614.28 o 16 6 1 20064.11 20008.10 576.53 o 18 6 1 28266.87 29142.02 746.34 o 20 6 1 2358.72 2513.13 308.29 o 22 6 1 2907.03 2344.13 326.54 o -21 7 1 18485.22 19369.80 819.57 o -19 7 1 14826.50 14291.84 575.91 o -17 7 1 33209.14 32044.35 883.87 o -15 7 1 99145.24 96830.31 1495.71 o -13 7 1 3493.95 3603.74 191.65 o -11 7 1 47895.74 47084.82 1197.43 o -9 7 1 33292.01 33679.52 462.29 o -7 7 1 30169.43 30068.02 419.72 o -5 7 1 9732.95 9774.89 213.27 o -3 7 1 144897.25 145621.55 1519.69 o -1 7 1 11329.66 10613.34 231.36 o 1 7 1 82455.98 79023.94 800.00 o 3 7 1 55951.56 56076.89 640.28 o 5 7 1 5432.23 5285.36 170.71 o 7 7 1 8517.97 8388.67 264.34 o 9 7 1 33588.54 34332.75 460.93 o 11 7 1 49035.93 48262.71 747.54 o 13 7 1 9885.35 10489.25 362.45 o 15 7 1 80398.60 78446.73 1434.54 o 17 7 1 2500.89 2769.23 288.83 o 19 7 1 7548.41 7795.29 450.02 o 21 7 1 16896.97 15172.01 871.25 o -22 8 1 2316.28 2145.71 356.93 o -20 8 1 615.69 477.68 261.09 o -18 8 1 65091.39 64679.30 1649.13 o -16 8 1 21070.45 20706.09 639.91 o -14 8 1 31976.69 32963.48 653.78 o -12 8 1 34709.44 33877.11 671.90 o -10 8 1 4081.27 4034.28 191.10 o -8 8 1 8239.48 8055.89 252.01 o -6 8 1 42475.18 42188.65 579.99 o -4 8 1 58154.18 57634.42 775.60 o -2 8 1 38670.40 38335.74 614.70 o 0 8 1 179386.98 177695.81 1843.54 o 2 8 1 455.70 418.38 88.41 o 4 8 1 61215.47 61338.34 754.10 o 6 8 1 775.88 870.08 105.20 o 8 8 1 39064.61 39040.53 518.61 o 10 8 1 502.34 478.01 142.90 o 12 8 1 57887.48 59074.04 937.67 o 14 8 1 15962.61 16482.96 597.10 o 16 8 1 25922.46 25346.69 851.58 o 18 8 1 25351.56 25172.25 736.89 o 20 8 1 2039.29 2008.21 346.61 o -21 9 1 17144.08 17129.40 766.95 o -19 9 1 4.63 -119.39 284.47 o -17 9 1 5303.63 5415.10 575.57 o -15 9 1 15398.19 15917.11 635.31 o -13 9 1 7862.49 7234.24 394.21 o -11 9 1 4715.29 4972.79 491.05 o -9 9 1 51655.58 51224.04 752.95 o -7 9 1 880.10 848.91 135.48 o -5 9 1 40743.67 41718.82 640.90 o -3 9 1 31986.48 32560.01 540.03 o -1 9 1 1754.68 1728.96 161.31 o 1 9 1 7147.66 7153.99 243.00 o 3 9 1 61522.87 61586.71 784.82 o 5 9 1 25085.45 24303.53 547.25 o 7 9 1 4964.38 5217.54 230.09 o 9 9 1 54958.41 54568.34 931.92 o 11 9 1 562.68 367.88 239.33 o 13 9 1 7487.46 7495.64 465.42 o 15 9 1 10037.24 10000.32 698.23 o 17 9 1 12227.67 12200.46 621.79 o 19 9 1 651.74 497.29 298.56 o -18 10 1 38433.27 40299.41 1137.37 o -16 10 1 5893.05 5994.56 478.86 o -14 10 1 32651.52 34509.43 982.13 o -12 10 1 62319.45 61071.79 1253.23 o -10 10 1 4209.54 4412.05 294.26 o -8 10 1 9017.79 9386.98 357.64 o -6 10 1 48508.35 48944.38 744.25 o -4 10 1 35621.57 34477.77 587.10 o -2 10 1 32592.70 31542.98 607.59 o 0 10 1 94795.67 94864.81 1128.23 o 2 10 1 2956.65 3108.45 187.91 o 4 10 1 19752.21 19616.59 481.04 o 6 10 1 19527.24 19484.13 540.01 o 8 10 1 11858.56 12032.94 574.89 o 10 10 1 11832.58 12231.98 495.47 o 12 10 1 64560.29 62899.74 1417.50 o 14 10 1 12173.29 11891.20 610.88 o 16 10 1 14228.72 14419.91 696.29 o 18 10 1 21107.65 21224.42 797.37 o -17 11 1 1261.72 1585.00 366.53 o -15 11 1 252.68 64.85 286.93 o -13 11 1 11855.20 11683.55 633.19 o -11 11 1 545.15 426.87 233.53 o -9 11 1 46069.45 46359.04 903.41 o -7 11 1 39.60 -64.99 145.24 o -5 11 1 40307.05 40779.42 685.12 o -3 11 1 1370.34 1719.91 162.29 o -1 11 1 1663.72 1675.37 168.96 o 1 11 1 2523.51 2518.23 188.41 o 3 11 1 12214.91 12085.08 440.75 o 5 11 1 21258.24 21297.08 467.63 o 7 11 1 23876.43 24664.93 609.08 o 9 11 1 23620.59 23450.94 669.65 o 11 11 1 704.93 -95.93 253.64 o 13 11 1 2338.71 2573.91 369.27 o 15 11 1 433.84 341.16 304.49 o -16 12 1 2061.41 2344.89 413.95 o -14 12 1 6885.97 6709.31 546.17 o -12 12 1 58567.00 62186.05 1831.56 o -10 12 1 29841.35 29931.00 812.61 o -8 12 1 30023.48 30927.19 732.35 o -6 12 1 80140.45 81042.35 1139.74 o -4 12 1 1934.92 1711.32 194.05 o -2 12 1 14129.77 14232.23 392.01 o 0 12 1 25114.29 26326.12 512.53 o 2 12 1 26027.04 25725.85 540.00 o 4 12 1 10745.28 10948.37 422.11 o 6 12 1 92034.07 92764.83 1364.21 o 8 12 1 7452.98 7424.05 401.92 o 10 12 1 25816.05 25255.69 865.17 o 12 12 1 23135.28 24873.33 871.51 o 14 12 1 8657.59 8314.29 588.99 o -13 13 1 719.47 337.69 336.04 o -11 13 1 1084.79 1046.05 345.63 o -9 13 1 9662.45 9347.70 533.60 o -7 13 1 1136.14 880.58 224.17 o -5 13 1 647.27 430.32 206.17 o -3 13 1 1175.44 1261.05 204.01 o -1 13 1 17.40 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