# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' tbcosn3 in Cmcm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 506.73 _exptl_crystal_F_000 463.00 _reflns_d_resolution_high 0.7583 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 4.4495 _cell_length_b 17.6987 _cell_length_c 4.3978 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 256773.59 252285.02 6928.14 o 4 0 0 92553.68 93952.98 1653.03 o 1 1 0 283.80 301.69 72.73 o 3 1 0 224.67 262.29 125.71 o 5 1 0 97.97 90.98 156.04 o 2 2 0 15.24 150.43 96.94 o 4 2 0 71.18 87.12 115.60 o 1 3 0 13375.37 13545.45 230.48 o 3 3 0 6180.19 6282.41 227.66 o 5 3 0 2328.34 2267.55 332.33 o 0 4 0 124.96 204.40 218.04 o 2 4 0 212.94 271.34 99.65 o 4 4 0 218.01 129.63 166.55 o 1 5 0 36282.79 36543.38 313.83 o 3 5 0 17130.11 17084.53 375.38 o 5 5 0 5936.16 5750.41 440.16 o 0 6 0 164284.81 186431.08 1963.35 o 2 6 0 105858.21 107131.81 777.93 o 4 6 0 41645.36 43641.45 684.93 o 1 7 0 6007.82 6032.69 188.27 o 3 7 0 2856.46 2637.27 217.19 o 5 7 0 1006.24 791.29 374.15 o 0 8 0 3539.12 3917.44 285.35 o 2 8 0 2291.52 2136.52 168.15 o 4 8 0 838.97 337.46 266.25 o 1 9 0 56119.86 54222.92 597.54 o 3 9 0 29772.72 29681.26 833.43 o 5 9 0 11637.56 12904.80 1553.03 o 0 10 0 223.26 223.54 227.03 o 2 10 0 204.00 333.35 165.25 o 4 10 0 146.81 -97.51 268.73 o 1 11 0 23818.21 23779.84 417.78 o 3 11 0 13417.37 13336.47 428.84 o 5 11 0 5484.40 4862.66 407.42 o 0 12 0 11535.21 12813.47 471.56 o 2 12 0 8294.18 7902.99 617.03 o 4 12 0 3674.14 3495.46 340.19 o 1 13 0 3547.96 3723.68 235.75 o 3 13 0 2153.71 2241.64 260.91 o 0 14 0 23361.28 23213.13 641.42 o 2 14 0 17431.78 17378.32 497.38 o 4 14 0 8188.39 8065.49 463.35 o 1 15 0 27735.46 27345.80 564.59 o 3 15 0 16751.84 18115.68 608.35 o 0 16 0 172.23 151.97 176.56 o 2 16 0 110.28 -133.29 361.07 o 4 16 0 41.77 -110.56 362.77 o 1 17 0 2815.57 2256.87 286.27 o 3 17 0 1805.31 1042.77 478.40 o 0 18 0 152.45 97.26 308.36 o 2 18 0 144.57 -142.27 421.74 o 1 19 0 5296.70 5940.13 465.13 o 3 19 0 3381.04 3512.15 922.66 o 0 20 0 16867.85 17094.78 674.32 o 2 20 0 13390.70 11884.44 535.06 o 1 21 0 2918.91 2695.46 360.53 o 0 22 0 350.87 102.05 692.29 o 1 23 0 192.10 -81.13 152.89 o 1 1 1 2930.94 2945.88 216.00 o 3 1 1 1689.39 1811.25 102.67 o 5 1 1 765.60 758.91 242.87 o 0 2 1 7400.62 7262.41 177.52 o 2 2 1 5131.39 4819.21 227.95 o 4 2 1 2183.83 2256.72 147.89 o 1 3 1 231416.52 253605.48 4256.73 o 3 3 1 106794.16 106207.22 1040.03 o 5 3 1 37316.47 38355.73 1108.93 o 0 4 1 107.21 107.23 95.57 o 2 4 1 60.96 62.81 47.02 o 4 4 1 38.73 102.25 116.05 o 1 5 1 366.60 418.50 58.62 o 3 5 1 91.88 155.18 74.98 o 5 5 1 1.99 -116.11 120.81 o 0 6 1 58727.15 57458.94 572.39 o 2 6 1 39389.74 38501.30 267.83 o 4 6 1 16235.83 16985.80 330.87 o 1 7 1 200.10 341.90 74.44 o 3 7 1 57.40 116.09 81.90 o 5 7 1 29.96 -28.13 56.97 o 0 8 1 31739.13 31028.46 472.95 o 2 8 1 22282.83 22146.02 246.86 o 4 8 1 9912.13 10018.03 276.53 o 1 9 1 59981.78 57726.80 434.61 o 3 9 1 30981.04 30001.86 368.50 o 5 9 1 11265.56 10824.46 383.48 o 0 10 1 5753.37 5781.46 194.05 o 2 10 1 4117.15 4186.10 145.85 o 4 10 1 1848.51 1780.87 191.15 o 1 11 1 16983.38 16607.02 340.01 o 3 11 1 9011.49 9179.94 245.02 o 5 11 1 3195.91 2800.20 322.33 o 0 12 1 38021.21 38132.29 451.77 o 2 12 1 28516.32 29139.65 433.17 o 4 12 1 13982.87 14447.40 364.74 o 1 13 1 104.53 134.58 124.87 o 3 13 1 43.85 82.83 119.01 o 0 14 1 16055.65 16222.80 457.85 o 2 14 1 12142.23 11673.04 298.36 o 4 14 1 5918.16 5525.72 384.07 o 1 15 1 457.36 624.11 150.84 o 3 15 1 238.39 306.65 266.73 o 0 16 1 6643.06 7309.09 364.93 o 2 16 1 5134.96 5548.45 415.35 o 4 16 1 2563.36 2501.88 369.03 o 1 17 1 16986.37 16943.97 366.39 o 3 17 1 10639.86 10207.96 535.35 o 0 18 1 10252.11 9763.94 425.50 o 2 18 1 8170.21 8658.48 404.71 o 1 19 1 8.94 -76.82 125.04 o 3 19 1 7.14 -125.00 298.14 o 0 20 1 63.75 -135.07 270.31 o 2 20 1 54.45 -240.53 244.81 o 1 21 1 2026.61 1031.37 285.11 o 0 22 1 3531.54 4206.42 460.42 o 0 0 2 252644.70 219703.61 4122.37 o 2 0 2 170685.27 167403.08 1047.24 o 4 0 2 70086.34 70582.48 1273.68 o 1 1 2 274.76 309.10 59.47 o 3 1 2 173.85 199.86 117.05 o 5 1 2 73.15 -154.82 156.62 o 0 2 2 43.62 61.86 124.01 o 2 2 2 67.32 163.75 62.21 o 4 2 2 114.02 62.51 129.92 o 1 3 2 8679.06 8062.06 169.29 o 3 3 2 4673.56 4502.99 157.30 o 5 3 2 1916.94 1596.41 255.88 o 0 4 2 278.48 360.77 123.03 o 2 4 2 274.40 272.67 79.48 o 4 4 2 241.69 63.02 61.25 o 1 5 2 23844.77 23116.85 208.10 o 3 5 2 12594.74 13294.99 262.54 o 5 5 2 4679.78 4998.51 302.92 o 0 6 2 104107.46 98731.57 1068.31 o 2 6 2 73283.22 74548.70 458.27 o 4 6 2 31965.91 33228.03 406.00 o 1 7 2 4009.50 4184.63 118.79 o 3 7 2 2113.50 1946.48 139.13 o 5 7 2 825.74 49.03 112.34 o 0 8 2 2089.80 1921.54 185.64 o 2 8 2 1443.74 1348.93 112.29 o 4 8 2 570.92 177.28 151.17 o 1 9 2 39888.40 39805.20 477.26 o 3 9 2 22917.45 22671.43 457.61 o 5 9 2 9522.97 10358.33 425.53 o 0 10 2 232.83 170.61 129.75 o 2 10 2 209.18 128.02 101.88 o 4 10 2 136.71 23.68 55.14 o 1 11 2 17520.58 18094.53 244.89 o 3 11 2 10492.78 10385.91 331.13 o 0 12 2 8036.94 7929.07 236.05 o 2 12 2 5991.53 5743.13 252.22 o 4 12 2 2819.89 2501.77 237.16 o 1 13 2 2730.31 3028.99 169.76 o 3 13 2 1731.97 1638.60 234.91 o 0 14 2 17063.35 18336.57 501.70 o 2 14 2 13062.38 13004.99 488.40 o 4 14 2 6394.69 5589.84 343.15 o 1 15 2 21304.41 22243.53 454.95 o 3 15 2 13319.39 14732.19 619.84 o 0 16 2 95.87 32.60 205.73 o 2 16 2 64.96 29.35 204.79 o 1 17 2 2239.53 1691.73 244.76 o 3 17 2 1477.87 921.61 349.79 o 0 18 2 164.17 -10.03 113.79 o 2 18 2 151.12 -24.95 285.80 o 1 19 2 4189.85 4699.03 323.90 o 0 20 2 13231.40 13940.25 714.38 o 2 20 2 10613.97 9631.81 655.29 o 1 21 2 2384.04 2046.39 355.72 o 1 1 3 1979.66 1869.03 259.94 o 3 1 3 1281.37 1217.59 131.99 o 5 1 3 610.79 306.84 296.34 o 0 2 3 3607.77 3916.30 442.63 o 2 2 3 2736.46 2656.55 142.64 o 4 2 3 1356.51 1412.67 174.30 o 1 3 3 104122.41 99591.27 1173.38 o 3 3 3 59000.08 58197.72 640.83 o 0 4 3 62.82 174.82 130.60 o 2 4 3 53.37 37.39 56.35 o 4 4 3 41.99 -16.14 250.70 o 1 5 3 30.64 60.95 46.28 o 3 5 3 2.33 31.72 101.83 o 0 6 3 28120.31 27699.40 443.06 o 2 6 3 21051.92 21765.48 338.89 o 4 6 3 10144.49 10800.56 327.27 o 1 7 3 44.52 200.69 93.42 o 3 7 3 40.23 -12.95 89.55 o 0 8 3 16385.05 17128.85 377.11 o 2 8 3 12573.07 13569.84 270.33 o 4 8 3 6316.22 5828.76 275.51 o 1 9 3 29802.73 29956.11 447.01 o 3 9 3 17417.03 18301.89 603.28 o 0 10 3 3060.77 3295.51 229.09 o 2 10 3 2352.02 2117.24 194.02 o 4 10 3 1201.00 644.55 410.14 o 1 11 3 8425.81 8541.71 234.61 o 3 11 3 4906.20 4584.06 363.90 o 0 12 3 22126.55 22416.20 509.21 o 2 12 3 17494.28 17943.86 412.83 o 4 12 3 9336.45 9833.78 451.54 o 1 13 3 35.11 -9.93 145.98 o 3 13 3 24.52 16.14 345.77 o 0 14 3 9330.45 9618.55 426.66 o 2 14 3 7359.45 7710.93 373.88 o 1 15 3 191.15 -15.60 135.02 o 3 15 3 106.52 -23.54 107.51 o 0 16 3 3974.62 4618.72 486.17 o 2 16 3 3157.57 2830.94 381.45 o 1 17 3 10359.19 10407.03 403.87 o 0 18 3 6585.97 6825.97 1324.20 o 2 18 3 5353.71 5374.04 415.58 o 1 19 3 7.08 -180.83 209.27 o 0 0 4 88355.29 86414.50 2039.13 o 2 0 4 67847.57 70126.15 2179.45 o 4 0 4 34026.47 32359.06 3402.77 o 1 1 4 126.68 39.72 102.41 o 3 1 4 82.97 259.68 295.28 o 0 2 4 230.96 354.65 286.86 o 2 2 4 226.35 210.33 210.01 o 4 2 4 194.45 -211.28 314.00 o 1 3 4 3693.11 3370.71 193.82 o 3 3 4 2379.82 2386.81 387.12 o 0 4 4 389.69 633.16 198.80 o 2 4 4 351.85 474.29 187.15 o 4 4 4 234.53 -26.91 105.51 o 1 5 4 9381.76 9421.46 267.63 o 3 5 4 5758.29 6272.36 442.65 o 0 6 4 39533.76 39740.88 612.34 o 2 6 4 30806.46 31634.86 484.19 o 1 7 4 1624.20 1434.26 163.52 o 3 7 4 1023.64 606.02 289.56 o 0 8 4 568.55 446.36 266.50 o 2 8 4 422.49 382.61 224.23 o 1 9 4 18080.55 17717.49 339.19 o 3 9 4 11711.24 11292.02 502.88 o 0 10 4 211.11 10.53 88.55 o 2 10 4 175.49 63.88 107.07 o 1 11 4 8339.01 8977.18 281.11 o 3 11 4 5478.29 6084.80 559.84 o 0 12 4 3267.87 2432.22 287.77 o 2 12 4 2586.12 2406.71 290.54 o 1 13 4 1413.74 1294.14 241.31 o 0 14 4 7566.95 6644.94 1024.49 o 2 14 4 6032.45 6281.51 401.96 o 1 15 4 10695.22 10640.14 454.48 o 0 16 4 24.63 190.50 1696.77 o 1 1 5 1106.59 1332.58 376.15 o 0 2 5 1302.51 1956.64 489.07 o 2 2 5 1039.93 458.03 405.10 o 1 3 5 35239.82 36550.94 1197.93 o 0 4 5 57.24 -57.91 585.75 o 2 4 5 56.02 -65.48 143.08 o 1 5 5 28.09 -100.03 122.17 o 0 6 5 10139.19 9929.29 799.33 o 2 6 5 8195.75 7534.49 438.24 o 1 7 5 70.52 -46.66 87.91 o 0 8 5 6264.20 6647.24 377.17 o 2 8 5 5084.46 5353.74 406.93 o 1 9 5 10187.65 10249.96 374.93 o 0 10 5 1206.23 885.53 380.21 o 1 11 5 2623.61 2053.26 314.80 o