# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 060923bmt1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 848.19 _exptl_crystal_F_000 2584.00 _reflns_d_resolution_high 0.7633 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 11.1875 _cell_length_b 21.4051 _cell_length_c 20.2455 _cell_angle_alpha 90.000 _cell_angle_beta 100.847 _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 44960.01 46110.46 861.56 o 4 0 0 35221.89 36007.82 488.64 o 6 0 0 9543.28 9095.25 243.39 o 8 0 0 2874.73 2719.08 176.20 o 10 0 0 24720.60 24951.79 884.44 o 12 0 0 295.12 281.20 127.16 o 14 0 0 12331.81 13303.55 988.78 o 1 1 0 8691.36 9459.42 108.92 o 3 1 0 17911.75 18024.48 293.60 o 5 1 0 26901.45 27362.48 472.48 o 7 1 0 69151.98 71683.47 702.02 o 9 1 0 8662.07 8590.77 316.31 o 11 1 0 9842.94 10333.10 351.00 o 13 1 0 614.92 552.51 117.05 o 0 2 0 148169.28 131609.88 2605.72 o 2 2 0 3047.36 3002.65 66.40 o 4 2 0 43580.58 45619.55 789.06 o 6 2 0 2639.74 2454.70 103.33 o 8 2 0 4898.69 5065.87 160.29 o 10 2 0 18384.33 18322.34 443.08 o 12 2 0 86.37 45.79 69.22 o 14 2 0 6536.55 7153.91 336.16 o 1 3 0 1897.77 1885.54 49.32 o 3 3 0 31008.62 31297.21 299.76 o 5 3 0 109.20 98.47 28.83 o 7 3 0 26393.32 28178.50 412.74 o 9 3 0 1067.53 937.54 114.59 o 11 3 0 426.76 604.73 112.00 o 13 3 0 337.21 352.60 140.21 o 0 4 0 181896.39 163676.89 3136.74 o 2 4 0 1204.51 1249.63 41.01 o 4 4 0 6250.77 6418.58 147.97 o 6 4 0 2046.15 1968.08 96.24 o 8 4 0 1146.79 1232.89 102.74 o 10 4 0 951.74 961.97 126.05 o 12 4 0 9.76 18.82 62.53 o 14 4 0 388.96 521.65 137.26 o 1 5 0 3830.74 4344.22 211.59 o 3 5 0 43775.12 45311.22 929.11 o 5 5 0 9769.00 9750.93 319.45 o 7 5 0 3855.31 3971.44 145.25 o 9 5 0 10.06 24.64 51.40 o 11 5 0 767.08 670.63 114.82 o 13 5 0 0.69 34.90 75.17 o 0 6 0 2515.33 2534.95 176.79 o 2 6 0 1200.67 1043.20 54.54 o 4 6 0 13733.17 13170.96 264.03 o 6 6 0 770.99 857.37 76.29 o 8 6 0 81.28 148.23 54.37 o 10 6 0 5662.00 5586.41 282.04 o 12 6 0 1141.99 1149.66 182.92 o 14 6 0 3342.65 3396.32 541.94 o 1 7 0 4103.69 4463.56 221.05 o 3 7 0 80260.20 82614.63 3417.43 o 5 7 0 23157.24 24641.61 337.01 o 7 7 0 60193.75 59441.18 2389.97 o 9 7 0 4641.14 4465.59 208.42 o 11 7 0 8561.37 7905.66 370.36 o 13 7 0 10.35 64.15 78.74 o 0 8 0 66482.43 66967.95 924.10 o 2 8 0 7394.55 7285.66 511.65 o 4 8 0 97879.23 102617.55 2724.40 o 6 8 0 6025.48 6288.03 271.02 o 8 8 0 1198.12 1157.08 122.92 o 10 8 0 15061.42 14605.67 484.77 o 12 8 0 3305.43 3289.95 284.34 o 1 9 0 10777.44 11287.59 232.90 o 3 9 0 42632.08 43792.44 1312.68 o 5 9 0 9843.17 9736.55 355.99 o 7 9 0 51804.92 51297.96 966.54 o 9 9 0 3073.91 3281.02 225.40 o 11 9 0 13302.21 11828.07 777.01 o 13 9 0 110.18 136.10 92.69 o 0 10 0 132353.67 135177.02 1677.61 o 2 10 0 776.67 964.32 70.72 o 4 10 0 17016.08 16640.90 560.48 o 6 10 0 69.54 16.01 40.23 o 8 10 0 5991.97 5677.14 464.21 o 10 10 0 11960.21 11850.80 449.83 o 12 10 0 35.74 34.58 77.92 o 1 11 0 5385.61 5426.83 155.46 o 3 11 0 41674.37 42317.02 2462.94 o 5 11 0 3734.46 3822.02 168.40 o 7 11 0 41265.77 41612.28 1745.77 o 9 11 0 23.31 9.57 68.98 o 11 11 0 6082.72 6127.01 485.88 o 13 11 0 2495.84 2566.96 343.39 o 0 12 0 32751.12 34079.97 572.24 o 2 12 0 3583.06 3541.53 137.22 o 4 12 0 1858.18 1904.17 191.22 o 6 12 0 2394.65 2334.16 153.19 o 8 12 0 1206.85 1127.01 135.86 o 10 12 0 4320.59 4355.47 282.50 o 12 12 0 101.77 168.86 98.63 o 1 13 0 3447.30 3716.16 139.70 o 3 13 0 13904.39 14025.05 469.56 o 5 13 0 4166.38 4594.23 429.52 o 7 13 0 6148.60 6319.19 253.57 o 9 13 0 1722.62 1793.01 178.27 o 11 13 0 802.43 907.85 169.41 o 0 14 0 2012.62 2028.77 283.31 o 2 14 0 11518.32 11764.33 308.49 o 4 14 0 6732.98 6550.13 611.06 o 6 14 0 4337.53 4178.94 377.19 o 8 14 0 5.74 91.63 63.67 o 10 14 0 364.56 495.08 133.26 o 12 14 0 1973.32 2043.24 258.66 o 1 15 0 9.78 6.66 50.22 o 3 15 0 5571.36 5250.58 380.78 o 5 15 0 18721.11 18307.04 830.89 o 7 15 0 1440.10 1580.38 187.37 o 9 15 0 4933.14 4661.93 296.79 o 11 15 0 4118.39 4849.24 345.79 o 0 16 0 69385.21 73850.93 1817.06 o 2 16 0 5743.51 6527.74 347.90 o 4 16 0 8279.20 8071.41 456.08 o 6 16 0 8.64 -51.93 57.07 o 8 16 0 72.57 -51.63 65.35 o 10 16 0 2739.47 3087.82 290.75 o 1 17 0 18.59 -9.73 55.69 o 3 17 0 6752.40 6641.14 1018.11 o 5 17 0 2038.86 1533.76 422.23 o 7 17 0 12901.88 12580.10 505.59 o 9 17 0 3582.45 3639.51 299.92 o 11 17 0 3984.21 4485.69 347.42 o 0 18 0 25852.40 27830.40 950.66 o 2 18 0 9376.42 9961.60 459.09 o 4 18 0 50013.96 49544.59 2924.68 o 6 18 0 316.63 294.13 97.64 o 8 18 0 474.01 429.52 120.86 o 10 18 0 7295.95 8085.01 417.94 o 1 19 0 472.26 541.08 150.49 o 3 19 0 17739.93 17174.41 845.27 o 5 19 0 3340.39 2729.40 291.34 o 7 19 0 13423.73 13106.18 976.99 o 9 19 0 83.74 86.66 92.03 o 0 20 0 20492.36 21818.00 1265.98 o 2 20 0 546.51 495.93 155.27 o 4 20 0 10279.36 9443.88 584.37 o 6 20 0 571.43 667.85 183.00 o 8 20 0 1580.84 1564.99 211.40 o 10 20 0 3086.69 3403.09 396.67 o 1 21 0 7341.64 4244.73 2683.66 o 3 21 0 1681.22 1654.39 257.44 o 5 21 0 2113.23 1916.18 272.76 o 7 21 0 747.25 956.87 202.06 o 9 21 0 980.86 1256.79 251.02 o 0 22 0 652.36 652.19 245.34 o 2 22 0 3912.74 3887.01 337.31 o 4 22 0 670.64 613.06 332.23 o 6 22 0 2624.36 2805.36 603.66 o 8 22 0 1064.09 1090.13 227.54 o 1 23 0 2509.56 2501.71 318.50 o 3 23 0 81.49 202.40 115.81 o 5 23 0 5555.19 5698.29 411.49 o 7 23 0 653.30 689.07 188.07 o 0 24 0 5659.10 6746.45 642.36 o 2 24 0 5749.46 5839.56 421.99 o 4 24 0 301.53 430.78 149.65 o 6 24 0 120.72 220.99 121.84 o 1 25 0 33.53 106.25 110.30 o 3 25 0 2107.00 2589.85 279.01 o 5 25 0 6249.63 5687.90 433.23 o 0 26 0 8468.78 8537.08 765.05 o 2 26 0 4035.16 4691.23 397.16 o 4 26 0 1015.95 1129.52 198.97 o 1 27 0 21.46 122.09 128.42 o 3 27 0 3901.76 4142.04 617.00 o -13 1 1 1923.16 2369.14 214.92 o -11 1 1 2534.39 2579.96 199.68 o -9 1 1 1233.51 1288.00 97.56 o -7 1 1 23.51 21.21 26.45 o -5 1 1 3790.98 3788.00 143.99 o -3 1 1 1271.60 1284.42 74.62 o -1 1 1 116.23 61.15 41.04 o 1 1 1 149558.72 146862.30 1347.87 o 3 1 1 46.59 117.45 18.06 o 5 1 1 26442.76 27342.86 303.13 o 7 1 1 3413.26 3545.86 115.93 o 9 1 1 3446.25 3542.62 185.08 o 11 1 1 232.65 355.06 95.68 o 13 1 1 8.93 112.85 72.37 o -14 2 1 33.53 110.24 78.20 o -12 2 1 1193.28 1260.49 159.28 o -10 2 1 3434.09 3386.06 207.69 o -8 2 1 80.04 68.13 33.81 o -6 2 1 30362.51 30735.37 490.70 o -4 2 1 5451.04 5619.18 164.66 o -2 2 1 198017.59 188019.39 9912.96 o 0 2 1 11143.30 11955.35 203.30 o 2 2 1 19946.68 21326.10 250.23 o 4 2 1 29.77 82.40 20.92 o 6 2 1 385.75 396.65 52.14 o 8 2 1 9982.95 9789.46 239.49 o 10 2 1 4046.23 3876.42 207.95 o 12 2 1 8714.24 8856.85 342.88 o 14 2 1 164.90 103.25 81.63 o -13 3 1 10384.87 10839.50 393.20 o -11 3 1 1543.03 1672.84 170.60 o -9 3 1 27120.71 28193.04 580.33 o -7 3 1 163.72 146.35 41.65 o -5 3 1 79997.57 84506.28 898.43 o -3 3 1 6419.96 6171.05 210.00 o -1 3 1 403.32 361.57 48.91 o 1 3 1 75363.41 77192.92 1245.05 o 3 3 1 11741.54 11089.22 150.63 o 5 3 1 128649.07 132430.44 2030.00 o 7 3 1 78.28 58.76 34.11 o 9 3 1 13598.26 13145.53 352.96 o 11 3 1 1708.70 1847.78 176.48 o 13 3 1 106.37 87.73 71.55 o -14 4 1 125.47 139.56 90.95 o -12 4 1 5321.64 5683.41 335.21 o -10 4 1 3506.12 3682.69 200.84 o -8 4 1 471.16 484.84 69.23 o -6 4 1 69109.45 69703.30 736.07 o -4 4 1 34848.50 37674.20 776.02 o -2 4 1 93175.45 91035.77 4223.96 o 0 4 1 15571.97 9319.07 4122.96 o 2 4 1 126422.24 127559.83 2774.60 o 4 4 1 3848.82 3798.52 91.51 o 6 4 1 3110.44 2992.75 100.83 o 8 4 1 56721.78 57763.99 1392.82 o 10 4 1 7011.58 7142.00 276.88 o 12 4 1 16784.08 16884.23 477.08 o 14 4 1 110.30 175.66 132.93 o -13 5 1 11191.75 11360.71 474.68 o -11 5 1 7664.49 7822.97 302.76 o -9 5 1 58202.77 60426.26 1560.58 o -7 5 1 4.05 60.31 31.91 o -5 5 1 72944.02 75262.00 843.33 o -3 5 1 22454.30 21323.85 600.52 o -1 5 1 1858.51 2125.37 142.25 o 1 5 1 194476.61 187272.50 6899.97 o 3 5 1 2413.12 2151.86 65.26 o 5 5 1 152567.89 156346.00 2514.75 o 7 5 1 2307.61 2258.59 115.11 o 9 5 1 16712.26 16737.73 402.12 o 11 5 1 3996.06 3937.41 219.84 o 13 5 1 143.91 232.08 93.98 o -14 6 1 173.64 237.70 122.97 o -12 6 1 2915.41 2955.81 264.80 o -10 6 1 6788.38 6391.90 300.54 o -8 6 1 2614.83 2660.94 145.59 o -6 6 1 82492.45 82490.23 835.57 o -4 6 1 30049.78 31395.60 572.72 o -2 6 1 49485.13 49189.79 1894.94 o 0 6 1 305.27 296.27 36.09 o 2 6 1 103339.05 105647.77 2413.32 o 4 6 1 29488.60 30708.64 780.10 o 6 6 1 14189.77 14742.16 370.19 o 8 6 1 34388.19 33733.73 905.74 o 10 6 1 2574.94 2644.45 210.86 o 12 6 1 6871.70 6821.52 358.51 o -13 7 1 2650.73 2830.69 278.57 o -11 7 1 1152.48 1207.16 176.92 o -9 7 1 9559.13 8990.84 261.16 o -7 7 1 728.06 862.50 81.83 o -5 7 1 76721.19 79823.71 1451.16 o -3 7 1 30150.63 31006.56 831.51 o -1 7 1 4275.64 4654.67 279.96 o 1 7 1 117100.10 119217.66 2827.64 o 3 7 1 134.79 191.64 31.90 o 5 7 1 30234.64 31254.56 550.78 o 7 7 1 2751.69 2897.89 131.04 o 9 7 1 8292.28 8308.62 284.98 o 11 7 1 871.03 984.21 162.38 o 13 7 1 44.74 73.99 86.29 o -12 8 1 960.29 1005.58 168.02 o -10 8 1 1969.60 2069.62 210.13 o -8 8 1 2264.36 2321.37 130.47 o -6 8 1 5689.26 5480.61 178.19 o -4 8 1 1389.27 1590.85 82.83 o -2 8 1 39256.09 41259.65 2001.91 o 0 8 1 433.15 412.74 48.15 o 2 8 1 37523.28 42116.33 1706.86 o 4 8 1 393.01 328.71 38.63 o 6 8 1 745.83 940.08 84.25 o 8 8 1 7314.39 6790.54 241.04 o 10 8 1 28.94 51.04 70.48 o 12 8 1 907.81 939.79 165.47 o -13 9 1 256.47 320.24 116.50 o -11 9 1 528.45 698.70 141.91 o -9 9 1 327.06 278.02 77.76 o -7 9 1 1092.30 1140.16 117.54 o -5 9 1 204.21 163.10 44.19 o -3 9 1 2714.71 2525.42 174.09 o -1 9 1 1367.64 1121.64 167.35 o 1 9 1 7030.95 7886.49 174.31 o 3 9 1 1506.71 1579.73 83.04 o 5 9 1 617.08 685.55 55.14 o 7 9 1 1773.59 1646.62 135.49 o 9 9 1 393.35 534.85 113.09 o 11 9 1 879.44 1045.73 169.01 o 13 9 1 498.83 439.38 132.67 o -12 10 1 122.65 164.21 90.76 o -10 10 1 41.08 99.32 82.30 o -8 10 1 3363.65 3093.77 179.18 o -6 10 1 19483.24 19026.43 575.16 o -4 10 1 28381.43 29702.51 1175.87 o -2 10 1 1088.16 884.22 79.18 o 0 10 1 22783.88 23915.95 382.31 o 2 10 1 7611.46 7833.33 182.63 o 4 10 1 681.04 732.66 69.12 o 6 10 1 8.17 23.98 42.22 o 8 10 1 409.15 429.53 88.09 o 10 10 1 4279.34 4307.43 357.00 o 12 10 1 1101.36 1508.65 206.85 o -13 11 1 2181.30 2295.73 266.83 o -11 11 1 2774.43 3107.71 275.69 o -9 11 1 14616.01 14357.80 400.70 o -7 11 1 5200.40 5291.74 220.87 o -5 11 1 35.27 163.96 54.32 o -3 11 1 9003.54 9055.69 334.01 o -1 11 1 4392.41 4204.63 220.93 o 1 11 1 37900.66 38776.69 464.50 o 3 11 1 26316.14 26499.38 1191.89 o 5 11 1 36752.38 35892.13 1500.30 o 7 11 1 1829.11 1828.09 149.78 o 9 11 1 999.45 1047.53 162.42 o 11 11 1 1027.32 1099.75 175.20 o 13 11 1 236.15 451.53 251.77 o -12 12 1 5554.53 6287.41 363.97 o -10 12 1 1432.42 1408.90 198.67 o -8 12 1 2132.26 2210.48 174.79 o -6 12 1 41073.96 41355.07 1485.43 o -4 12 1 15795.96 15272.34 736.99 o -2 12 1 78995.51 83480.44 3831.24 o 0 12 1 7669.38 7627.60 165.64 o 2 12 1 681.46 441.72 59.53 o 4 12 1 7742.76 6994.38 485.85 o 6 12 1 199.36 254.67 82.33 o 8 12 1 7430.34 7312.61 275.35 o 10 12 1 5194.64 5373.97 314.41 o 12 12 1 7037.37 7054.17 389.65 o -11 13 1 3256.39 3445.82 295.47 o -9 13 1 21893.07 22780.97 534.79 o -7 13 1 980.21 867.96 117.71 o -5 13 1 14329.10 14475.44 530.25 o -3 13 1 8707.56 8147.42 829.79 o -1 13 1 418.58 449.22 69.41 o 1 13 1 98930.91 104588.43 1282.75 o 3 13 1 20766.18 20778.52 456.00 o 5 13 1 70637.95 69318.71 3882.33 o 7 13 1 248.73 329.11 98.61 o 9 13 1 5388.54 5116.15 297.55 o 11 13 1 1349.80 1735.09 224.65 o -12 14 1 2811.03 3500.29 318.40 o -10 14 1 1753.04 1805.14 225.75 o -8 14 1 103.94 190.09 75.75 o -6 14 1 43087.72 43590.71 1980.01 o -4 14 1 18415.25 19127.66 2055.68 o -2 14 1 55496.08 55274.92 3312.62 o 0 14 1 85.59 105.25 55.36 o 2 14 1 9055.79 8866.79 229.57 o 4 14 1 11969.76 6849.64 4031.16 o 6 14 1 375.27 350.12 93.57 o 8 14 1 11401.90 10913.34 420.99 o 10 14 1 3083.74 3600.30 294.93 o 12 14 1 14677.03 15892.04 601.91 o -11 15 1 182.61 268.56 111.20 o -9 15 1 13776.85 14348.88 675.09 o -7 15 1 797.64 755.68 117.92 o -5 15 1 14307.44 14338.38 1027.79 o -3 15 1 1829.21 1822.22 150.93 o -1 15 1 5811.22 5874.85 314.31 o 1 15 1 67935.83 70147.83 973.78 o 3 15 1 155.72 150.82 66.77 o 5 15 1 32157.62 31226.88 1304.62 o 7 15 1 6.30 60.93 69.89 o 9 15 1 3123.00 2984.03 267.23 o 11 15 1 485.73 559.08 145.06 o -10 16 1 1781.69 1898.01 237.23 o -8 16 1 1871.23 1816.45 212.99 o -6 16 1 14251.20 14672.30 1015.75 o -4 16 1 2379.78 2352.77 183.23 o -2 16 1 9497.73 9770.58 422.99 o 0 16 1 2149.46 2260.11 176.51 o 2 16 1 15919.46 16248.57 409.14 o 4 16 1 2030.81 1985.89 175.34 o 6 16 1 2833.09 2779.70 222.39 o 8 16 1 5272.27 5294.78 302.96 o 10 16 1 43.19 122.41 91.33 o -11 17 1 984.72 1210.87 202.96 o -9 17 1 1998.18 2126.94 239.95 o -7 17 1 2156.45 2042.61 215.43 o -5 17 1 8.91 5.28 59.77 o -3 17 1 3296.55 3278.27 369.44 o -1 17 1 294.22 400.18 93.46 o 1 17 1 671.96 695.64 115.57 o 3 17 1 389.42 439.57 127.88 o 5 17 1 10899.78 9839.01 530.68 o 7 17 1 4987.23 4951.65 285.30 o 9 17 1 1504.86 1672.21 213.52 o 11 17 1 564.48 654.60 203.07 o -10 18 1 524.37 508.48 144.86 o -8 18 1 2802.86 2798.39 262.19 o -6 18 1 1634.44 1555.50 186.23 o -4 18 1 1817.86 1941.10 245.98 o -2 18 1 113.40 210.60 112.37 o 0 18 1 8552.35 9247.55 349.71 o 2 18 1 2961.06 2641.71 290.62 o 4 18 1 1679.39 1618.94 227.97 o 6 18 1 5937.51 5535.37 477.61 o 8 18 1 2.01 44.26 77.84 o 10 18 1 1556.98 1885.46 242.77 o -9 19 1 3222.43 3632.05 311.21 o -7 19 1 5788.12 5733.71 323.22 o -5 19 1 55.80 -60.00 83.30 o -3 19 1 41.44 75.99 89.29 o -1 19 1 16550.67 16124.97 1656.47 o 1 19 1 434.45 559.40 153.77 o 3 19 1 3882.09 3790.95 303.55 o 5 19 1 3157.67 3185.04 314.86 o 7 19 1 3170.47 3448.64 297.52 o 9 19 1 540.32 598.40 138.46 o -10 20 1 277.96 284.86 146.23 o -8 20 1 1981.75 2189.48 249.59 o -6 20 1 9359.45 8420.68 878.14 o -4 20 1 9122.02 9246.25 475.77 o -2 20 1 7687.11 8024.67 443.04 o 0 20 1 14900.43 15771.49 491.24 o 2 20 1 4202.22 3865.68 314.79 o 4 20 1 4.03 55.81 96.76 o 6 20 1 3479.04 3305.77 332.18 o 8 20 1 4106.04 3864.79 273.49 o -9 21 1 6292.88 6741.00 472.90 o -7 21 1 1465.20 1669.35 277.24 o -5 21 1 2625.41 2641.61 308.81 o -3 21 1 1271.74 1355.42 235.76 o -1 21 1 709.69 414.36 367.53 o 1 21 1 11716.87 11888.00 554.96 o 3 21 1 4267.67 4440.05 344.68 o 5 21 1 11672.15 11632.57 559.20 o 7 21 1 4513.43 4101.67 349.47 o 9 21 1 608.27 980.91 353.71 o -8 22 1 424.33 456.40 153.33 o -6 22 1 8011.62 8421.05 826.11 o -4 22 1 3549.83 3687.50 342.89 o -2 22 1 14612.74 15987.11 612.45 o 0 22 1 3831.13 3941.60 561.82 o 2 22 1 3004.63 3067.28 328.87 o 4 22 1 1830.60 2043.85 283.13 o 6 22 1 547.75 466.99 152.45 o 8 22 1 5103.32 5709.54 1090.29 o -7 23 1 587.31 861.14 201.30 o -5 23 1 7069.35 6972.07 758.25 o -3 23 1 3011.26 3525.24 296.92 o 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