# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 486.72 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7714 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 8.8780 _cell_length_b 14.9830 _cell_length_c 12.5830 _cell_angle_alpha 90.000 _cell_angle_beta 102.065 _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 10169.68 10246.98 455.49 o 6 0 0 248.53 280.73 59.39 o 8 0 0 25311.20 26364.99 1071.62 o 10 0 0 65.12 133.35 47.99 o 3 1 0 2191.79 2434.27 66.90 o 5 1 0 2259.41 2111.42 153.58 o 7 1 0 421.01 466.71 56.82 o 9 1 0 169.50 217.60 54.98 o 11 1 0 12.65 22.00 34.60 o 2 2 0 41217.22 38989.16 1806.57 o 4 2 0 23905.28 21619.08 738.21 o 6 2 0 8789.00 7769.91 333.18 o 8 2 0 4425.89 4696.09 492.07 o 10 2 0 942.29 869.48 109.09 o 1 3 0 35660.43 35492.52 3257.83 o 3 3 0 7183.51 6167.82 294.38 o 5 3 0 403.17 553.03 18.63 o 7 3 0 4702.00 4467.49 285.04 o 9 3 0 523.53 612.31 48.92 o 11 3 0 263.28 258.20 75.34 o 0 4 0 175133.75 197956.08 21289.73 o 2 4 0 103812.90 107122.38 6971.49 o 4 4 0 6796.57 6941.99 153.14 o 6 4 0 31411.00 31557.82 790.53 o 8 4 0 825.01 697.75 36.74 o 10 4 0 2324.39 2499.70 491.32 o 1 5 0 114509.98 125678.23 5833.92 o 3 5 0 75231.09 78287.28 4483.65 o 5 5 0 26361.84 26688.78 659.54 o 7 5 0 6958.95 6776.77 278.09 o 9 5 0 845.90 761.13 23.42 o 0 6 0 38437.87 42810.58 1658.05 o 2 6 0 34977.99 40196.14 1421.31 o 4 6 0 4448.24 4828.02 298.29 o 6 6 0 4847.55 5431.54 140.32 o 8 6 0 440.88 268.08 19.07 o 10 6 0 202.63 240.29 58.63 o 1 7 0 31981.76 37569.58 2017.17 o 3 7 0 19737.78 19910.83 701.51 o 5 7 0 18289.71 18587.12 393.95 o 7 7 0 3116.37 2791.04 177.13 o 9 7 0 2422.15 2393.13 175.55 o 0 8 0 68080.64 72791.27 7843.24 o 2 8 0 10562.43 11066.57 514.48 o 4 8 0 9519.77 9563.60 301.88 o 6 8 0 4203.68 4100.66 89.16 o 8 8 0 1978.24 1946.04 197.39 o 1 9 0 17068.22 19005.81 1531.30 o 3 9 0 2546.70 3215.34 237.14 o 5 9 0 4483.40 4380.89 160.94 o 7 9 0 2746.54 3093.19 148.22 o 9 9 0 2286.80 2181.21 290.25 o 0 10 0 34492.55 38447.41 4353.66 o 2 10 0 26920.44 31390.11 2229.78 o 4 10 0 2581.32 3109.69 191.34 o 6 10 0 3493.01 3877.79 179.40 o 8 10 0 448.38 334.06 26.02 o 1 11 0 36941.72 41528.30 2912.03 o 3 11 0 19331.05 21850.93 1321.20 o 5 11 0 5304.59 5173.30 220.39 o 7 11 0 3453.34 4271.78 211.02 o 0 12 0 35447.55 42915.94 2455.41 o 2 12 0 1151.09 1540.04 151.13 o 4 12 0 6817.18 7522.67 551.31 o 6 12 0 206.71 199.19 34.79 o 8 12 0 2620.24 2547.06 188.91 o 1 13 0 4466.74 4971.74 240.46 o 3 13 0 8773.99 9224.98 502.11 o 5 13 0 2437.76 2711.54 215.95 o 7 13 0 835.42 710.25 71.33 o 0 14 0 1845.09 2046.81 130.73 o 2 14 0 1415.39 1454.99 87.31 o 4 14 0 3882.86 4003.77 210.19 o 6 14 0 1014.76 1216.53 70.63 o 1 15 0 2157.63 1994.08 62.32 o 3 15 0 502.85 724.67 61.00 o 5 15 0 5.78 74.96 32.81 o 7 15 0 7.35 69.29 34.80 o 0 16 0 7638.55 7895.53 436.10 o 2 16 0 12524.51 14356.98 474.57 o 4 16 0 4443.46 4685.69 434.52 o 6 16 0 3048.12 3080.22 294.25 o 1 17 0 42.77 260.94 83.96 o 3 17 0 524.26 568.04 63.54 o 5 17 0 113.07 92.37 48.51 o 0 18 0 6413.48 6136.36 408.97 o 2 18 0 4693.08 4703.25 267.49 o 4 18 0 1468.59 1087.03 88.72 o 1 19 0 55.89 19.36 58.93 o -11 1 1 226.11 157.06 43.75 o -9 1 1 4952.00 5190.57 191.33 o -7 1 1 7266.89 6941.76 289.13 o -5 1 1 77478.55 76724.25 2574.30 o -3 1 1 7216.04 6940.71 212.14 o 5 1 1 2576.82 2457.49 72.47 o 7 1 1 18299.25 16744.04 751.66 o 9 1 1 721.19 624.70 40.72 o 11 1 1 1120.13 1293.58 100.74 o -10 2 1 429.46 285.39 35.87 o -8 2 1 8318.37 8149.13 586.96 o -6 2 1 2662.38 2404.03 93.11 o -4 2 1 16140.37 13601.28 464.07 o -2 2 1 181718.13 189243.41 10790.46 o 2 2 1 40995.89 40147.55 626.72 o 4 2 1 33707.05 31215.07 507.97 o 6 2 1 8850.43 8510.50 165.79 o 8 2 1 4346.34 4555.13 213.13 o 10 2 1 3.44 29.15 49.66 o -11 3 1 935.74 914.61 91.01 o -9 3 1 458.99 472.02 36.37 o -7 3 1 9780.81 10690.27 228.39 o -5 3 1 277.16 380.10 29.14 o -3 3 1 47960.74 45266.91 2355.79 o -1 3 1 1218.69 1012.14 162.87 o 1 3 1 20740.51 20095.20 381.45 o 3 3 1 1557.72 1504.57 26.57 o 5 3 1 26573.76 25265.24 434.04 o 7 3 1 1027.62 1095.07 60.40 o 9 3 1 2177.31 1978.78 163.12 o -10 4 1 434.20 382.77 81.88 o -8 4 1 4341.99 4697.88 217.03 o -6 4 1 6067.45 5932.51 241.14 o -4 4 1 37537.46 37149.36 1106.20 o -2 4 1 39346.58 40025.70 2420.33 o 0 4 1 96270.13 104153.60 8327.56 o 2 4 1 69761.59 66446.19 1811.70 o 4 4 1 21352.14 21159.23 625.45 o 6 4 1 9027.49 8305.42 288.96 o 8 4 1 1593.97 1646.12 52.52 o 10 4 1 624.49 504.29 67.30 o -9 5 1 241.76 256.09 51.95 o -7 5 1 4217.22 4460.37 169.20 o -5 5 1 228.39 253.74 35.70 o -3 5 1 53228.57 59202.71 2532.17 o -1 5 1 1055.87 1380.58 272.00 o 1 5 1 61423.63 57963.11 3480.67 o 3 5 1 1879.14 2356.22 118.16 o 5 5 1 25981.99 27114.79 928.28 o 7 5 1 63.65 72.55 12.42 o 9 5 1 2067.67 2239.36 223.89 o -10 6 1 2908.20 3456.41 223.51 o -8 6 1 364.43 298.66 13.82 o -6 6 1 29402.36 30323.67 839.99 o -4 6 1 7999.25 8058.70 279.70 o -2 6 1 236894.42 301311.31 28189.07 o 0 6 1 21939.44 24184.46 1427.22 o 2 6 1 161185.30 163788.34 6419.95 o 4 6 1 4017.08 4168.48 108.73 o 6 6 1 33268.09 34222.32 1264.27 o 8 6 1 387.92 473.86 52.54 o 10 6 1 1438.95 1427.22 105.77 o -9 7 1 595.23 373.44 26.55 o -7 7 1 15.48 40.76 12.58 o -5 7 1 13920.91 13843.52 422.07 o -3 7 1 446.37 854.84 121.21 o -1 7 1 31790.82 34966.73 1772.20 o 1 7 1 23268.19 24379.36 1630.50 o 3 7 1 26410.88 27173.72 1080.36 o 5 7 1 42.07 320.66 57.83 o 7 7 1 647.60 501.77 20.84 o 9 7 1 52.59 99.50 23.40 o -8 8 1 1664.28 1458.59 41.95 o -6 8 1 12684.90 12950.73 502.85 o -4 8 1 2153.39 2198.62 132.02 o -2 8 1 8695.04 9501.61 485.29 o 0 8 1 9013.17 10078.26 829.08 o 2 8 1 16138.75 17796.08 921.28 o 4 8 1 9047.94 8753.66 606.08 o 6 8 1 2676.21 3029.95 222.28 o 8 8 1 2770.87 2454.33 101.54 o -9 9 1 26.00 0.75 25.10 o -7 9 1 950.05 794.18 32.05 o -5 9 1 88.58 299.07 50.32 o -3 9 1 16499.70 16826.92 1605.20 o -1 9 1 952.86 1231.01 54.96 o 1 9 1 29964.08 34928.46 2550.74 o 3 9 1 148.40 380.40 36.49 o 5 9 1 7442.14 8790.77 504.19 o 7 9 1 221.57 239.94 24.19 o 9 9 1 630.71 791.12 111.51 o -8 10 1 4527.28 4890.69 288.90 o -6 10 1 2665.88 2707.72 111.75 o -4 10 1 19355.93 22514.90 2271.48 o -2 10 1 411.64 648.74 70.39 o 0 10 1 50014.39 56358.22 3509.17 o 2 10 1 8481.86 10345.24 568.79 o 4 10 1 22476.16 23623.90 708.40 o 6 10 1 273.54 441.12 24.73 o 8 10 1 3480.62 3595.42 366.30 o -9 11 1 823.93 495.58 61.99 o -7 11 1 1237.51 1226.83 39.80 o -5 11 1 10440.34 10911.58 1015.13 o -3 11 1 2933.73 3439.77 416.35 o -1 11 1 20098.39 22846.63 1341.32 o 1 11 1 31080.45 35727.65 1820.24 o 3 11 1 18156.23 20283.14 1188.67 o 5 11 1 1762.05 1619.15 49.29 o 7 11 1 774.73 737.63 34.86 o -8 12 1 1394.26 1371.29 140.11 o -6 12 1 1293.56 1343.05 121.90 o -4 12 1 15740.70 18037.31 1704.84 o -2 12 1 20731.90 24493.64 1399.82 o 0 12 1 28988.39 31066.21 1895.59 o 2 12 1 16020.93 19009.22 1264.21 o 4 12 1 8224.38 8885.46 498.74 o 6 12 1 4012.64 4553.15 177.26 o 8 12 1 507.83 463.28 56.91 o -7 13 1 1153.26 1445.16 69.61 o -5 13 1 2920.60 2755.16 247.30 o -3 13 1 227.74 388.26 60.91 o -1 13 1 3939.75 4407.29 196.15 o 1 13 1 445.82 696.35 62.75 o 3 13 1 6452.70 7678.97 432.66 o 5 13 1 425.48 288.59 30.20 o 7 13 1 1997.12 2224.62 149.44 o -6 14 1 297.75 523.35 46.87 o -4 14 1 14.19 2.58 30.10 o -2 14 1 2989.73 3651.07 222.25 o 0 14 1 547.90 471.17 37.58 o 2 14 1 202.15 211.05 44.11 o 4 14 1 32.76 33.78 54.34 o 6 14 1 1234.74 1011.23 81.68 o -7 15 1 1398.83 1407.78 165.30 o -5 15 1 1661.01 1890.29 167.45 o -3 15 1 7654.32 8708.05 483.18 o -1 15 1 6835.99 7325.39 335.60 o 1 15 1 4272.27 4574.48 232.31 o 3 15 1 3602.90 3655.22 260.04 o 5 15 1 3133.51 3823.49 222.53 o -6 16 1 1.83 17.91 36.42 o -4 16 1 828.30 749.53 47.85 o -2 16 1 1255.01 1477.69 73.14 o 0 16 1 1869.23 1833.92 108.12 o 2 16 1 657.28 793.94 47.40 o 4 16 1 320.18 167.64 32.86 o 6 16 1 154.45 220.90 43.79 o -5 17 1 2849.67 2778.97 459.92 o -3 17 1 8065.48 8382.35 320.28 o -1 17 1 9256.16 9674.68 269.14 o 1 17 1 13356.77 14643.43 422.89 o 3 17 1 5065.31 4868.77 197.52 o 5 17 1 2969.21 2845.06 156.39 o -4 18 1 12.27 95.53 47.66 o -2 18 1 113.40 242.46 73.51 o 0 18 1 100.05 119.65 41.25 o 2 18 1 19.59 50.87 55.14 o 4 18 1 13.99 135.76 47.70 o -1 19 1 673.97 490.13 99.20 o 1 19 1 1357.86 1393.97 113.97 o -10 0 2 461.50 519.82 55.90 o -8 0 2 9244.59 8480.82 350.62 o -6 0 2 22617.39 22250.30 812.68 o -4 0 2 174296.97 162064.34 5434.46 o -2 0 2 102387.80 96098.20 2693.80 o 2 0 2 137166.22 137387.25 3979.35 o 4 0 2 104350.26 104894.06 5156.73 o 6 0 2 8367.17 8001.10 821.01 o 8 0 2 3217.69 2923.23 180.06 o 10 0 2 898.03 1109.71 80.83 o -11 1 2 71.23 -10.26 57.41 o -9 1 2 992.45 946.07 95.73 o -7 1 2 3854.60 3721.35 126.33 o -5 1 2 27591.93 24596.74 1081.17 o -3 1 2 56978.79 57238.18 1736.40 o 1 1 2 101212.08 100985.18 4472.73 o 5 1 2 9126.31 8484.97 305.46 o 7 1 2 3136.06 3219.32 126.12 o 9 1 2 575.70 405.16 14.45 o -10 2 2 913.89 895.94 57.58 o -8 2 2 5287.74 5331.56 174.35 o -6 2 2 12974.46 12209.63 399.36 o -4 2 2 27872.90 26692.20 936.95 o -2 2 2 23908.98 21857.28 345.91 o 0 2 2 40082.17 38331.59 746.38 o 2 2 2 49890.02 45870.16 771.48 o 4 2 2 17962.30 17179.19 457.76 o 6 2 2 11282.90 11110.07 252.92 o 8 2 2 1896.09 2056.21 117.52 o 10 2 2 943.46 901.60 87.51 o -11 3 2 5.83 49.00 104.80 o -9 3 2 2728.57 2608.34 210.76 o -7 3 2 265.30 487.29 55.29 o -5 3 2 55217.38 54372.40 1088.01 o -3 3 2 9298.82 9538.75 494.22 o -1 3 2 61652.23 58687.90 1164.90 o 1 3 2 24189.87 23547.02 465.85 o 3 3 2 85749.65 86744.09 1467.62 o 5 3 2 1746.53 2052.85 49.03 o 7 3 2 8414.64 9374.79 189.50 o 9 3 2 102.29 153.64 15.61 o -10 4 2 1374.43 1649.70 109.41 o -8 4 2 1188.72 1675.86 96.65 o -6 4 2 6812.39 6439.33 222.96 o -4 4 2 1453.93 1568.71 107.55 o -2 4 2 9568.53 8363.53 323.31 o 0 4 2 6839.50 6629.81 125.10 o 2 4 2 11563.14 10247.43 238.75 o 4 4 2 292.67 408.97 30.09 o 6 4 2 6902.03 7100.75 122.09 o 8 4 2 1428.42 1594.56 88.77 o 10 4 2 383.28 452.47 134.43 o -11 5 2 860.13 635.79 166.21 o -9 5 2 760.14 740.80 59.25 o -7 5 2 21232.02 21399.38 703.38 o -5 5 2 2783.77 2741.74 74.82 o -3 5 2 140583.33 143024.09 6152.53 o -1 5 2 57279.56 52540.52 1623.56 o 1 5 2 234146.95 250490.06 4841.24 o 3 5 2 14994.10 16154.73 289.63 o 5 5 2 37819.48 38530.00 1059.90 o 7 5 2 1385.14 1624.29 72.13 o 9 5 2 3125.10 2793.14 277.46 o -10 6 2 338.72 398.88 102.38 o -8 6 2 211.27 180.69 9.39 o -6 6 2 5710.74 5472.59 106.98 o -4 6 2 10704.91 10627.21 615.65 o -2 6 2 29270.97 27784.22 1752.92 o 0 6 2 30067.04 29775.67 1518.19 o 2 6 2 16775.51 16481.98 356.98 o 4 6 2 18313.14 18097.87 349.44 o 6 6 2 145.89 189.50 18.48 o 8 6 2 1318.51 1253.33 54.90 o 10 6 2 2.20 66.52 59.84 o -9 7 2 581.04 431.88 27.84 o -7 7 2 15588.42 15845.46 335.38 o -5 7 2 1204.63 1331.63 84.10 o -3 7 2 62887.32 68201.31 5093.49 o -1 7 2 1156.01 1644.17 121.13 o 1 7 2 118757.70 118072.06 2913.57 o 3 7 2 1207.83 1242.62 113.13 o 5 7 2 33802.02 34304.20 855.03 o 7 7 2 402.16 333.66 21.09 o 9 7 2 3287.85 3093.31 481.81 o -8 8 2 4.10 10.43 14.55 o -6 8 2 0.89 62.17 24.77 o -4 8 2 5932.39 6537.25 462.26 o -2 8 2 12.77 154.62 73.18 o 0 8 2 860.52 721.50 70.34 o 2 8 2 18.28 97.66 25.12 o 4 8 2 3104.13 2453.18 60.23 o 6 8 2 300.49 208.37 18.88 o 8 8 2 0.01 59.46 33.15 o -9 9 2 1663.63 1367.07 58.78 o -7 9 2 1214.83 1263.63 34.98 o -5 9 2 22823.49 26674.22 2200.36 o -3 9 2 1035.15 1122.44 51.57 o -1 9 2 5760.48 6859.29 363.55 o 1 9 2 636.72 830.73 51.85 o 3 9 2 26956.83 25460.49 430.93 o 5 9 2 2615.19 3186.53 191.18 o 7 9 2 3443.46 3379.92 257.83 o 9 9 2 242.13 357.01 88.10 o -8 10 2 182.22 163.58 25.62 o -6 10 2 5155.02 5700.58 453.10 o -4 10 2 9472.48 9970.84 967.13 o -2 10 2 17187.72 19245.63 770.05 o 0 10 2 20057.04 24163.63 1354.63 o 2 10 2 15807.50 16925.43 1588.41 o 4 10 2 15280.17 16710.79 626.53 o 6 10 2 123.62 153.60 29.02 o 8 10 2 885.87 699.70 38.29 o -7 11 2 1155.59 1223.00 85.80 o -5 11 2 18606.54 20508.86 2373.58 o -3 11 2 8849.24 10657.70 1294.91 o -1 11 2 51853.93 58928.58 3818.44 o 1 11 2 7883.12 8759.57 408.85 o 3 11 2 36243.56 44833.34 4422.93 o 5 11 2 1230.04 1130.93 67.08 o 7 11 2 4238.15 4350.15 318.03 o -8 12 2 761.77 785.87 55.90 o -6 12 2 2983.97 2364.88 262.01 o -4 12 2 9084.23 10202.88 858.69 o -2 12 2 1880.73 2289.11 68.72 o 0 12 2 4660.98 4838.07 242.59 o 2 12 2 5714.25 7216.95 463.92 o 4 12 2 8338.08 7518.03 239.99 o 6 12 2 741.80 874.68 39.09 o 8 12 2 545.09 340.41 33.16 o -7 13 2 1381.10 1558.79 168.64 o -5 13 2 343.63 369.08 55.28 o -3 13 2 7263.50 8408.72 376.00 o -1 13 2 10423.42 11712.44 805.83 o 1 13 2 11652.90 13045.55 951.14 o 3 13 2 994.50 1018.49 52.40 o 5 13 2 1945.53 1834.57 152.37 o 7 13 2 477.22 374.93 32.12 o -6 14 2 1219.44 1303.17 147.61 o -4 14 2 1806.50 1920.08 221.94 o -2 14 2 1599.11 1769.06 52.80 o 0 14 2 2371.57 2307.83 128.44 o 2 14 2 2732.41 3230.27 237.92 o 4 14 2 693.61 595.62 36.29 o 6 14 2 2489.32 2822.71 106.77 o -7 15 2 28.02 114.81 44.81 o -5 15 2 538.29 601.42 69.16 o -3 15 2 121.24 268.11 36.48 o -1 15 2 3121.23 3115.78 195.77 o 1 15 2 82.06 114.68 35.75 o 3 15 2 1925.73 2283.13 365.60 o 5 15 2 142.85 161.52 29.27 o -6 16 2 2155.06 2433.09 165.16 o -4 16 2 4171.45 3833.54 330.52 o -2 16 2 11641.62 12777.54 663.38 o 0 16 2 12020.21 14051.85 580.49 o 2 16 2 9274.75 9738.28 622.10 o 4 16 2 2926.13 3463.25 167.21 o -5 17 2 6.24 24.58 41.90 o -3 17 2 133.55 234.02 85.88 o -1 17 2 462.27 502.07 39.21 o 1 17 2 524.90 633.21 61.74 o 3 17 2 11.16 50.35 44.06 o -4 18 2 2951.63 2717.79 300.59 o -2 18 2 3768.09 3509.02 168.34 o 0 18 2 3869.99 3877.61 246.72 o 2 18 2 3806.84 3580.32 626.65 o -1 19 2 74.40 123.23 46.32 o 1 19 2 158.36 130.50 61.41 o -11 1 3 243.58 311.05 44.66 o -9 1 3 6925.29 7063.53 241.37 o -7 1 3 757.98 842.39 35.07 o -5 1 3 101591.37 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8.07 28.61 o 3 1 14 2.60 61.20 141.55 o -6 2 14 943.09 958.20 51.61 o -4 2 14 1105.22 1167.55 46.68 o -2 2 14 1002.66 1104.33 53.42 o 0 2 14 899.83 896.40 37.26 o 2 2 14 721.52 726.59 116.37 o -7 3 14 335.82 312.88 27.15 o -5 3 14 115.95 177.39 28.86 o -3 3 14 292.94 236.52 29.18 o -1 3 14 336.29 492.22 26.29 o 1 3 14 582.34 475.16 36.02 o 3 3 14 80.24 161.98 49.83 o -6 4 14 123.29 199.33 32.04 o -4 4 14 1202.61 1297.13 96.92 o -2 4 14 25.48 25.37 37.01 o 0 4 14 316.05 291.75 31.31 o 2 4 14 77.63 153.07 78.37 o -7 5 14 781.76 845.89 41.69 o -5 5 14 2025.37 1935.63 70.89 o -3 5 14 2227.42 2609.48 76.04 o -1 5 14 787.21 710.97 44.22 o 1 5 14 1012.74 919.84 61.20 o -6 6 14 231.97 154.62 30.04 o -4 6 14 379.76 406.80 35.30 o -2 6 14 414.51 353.25 84.62 o 0 6 14 393.82 546.05 45.52 o 2 6 14 99.34 28.25 39.63 o -5 7 14 1222.76 1146.20 57.42 o -3 7 14 768.84 780.11 41.20 o -1 7 14 898.32 815.18 62.29 o 1 7 14 370.91 314.69 203.54 o -4 8 14 113.27 306.20 69.56 o -2 8 14 205.81 171.72 42.37 o 0 8 14 0.41 -2.15 40.05 o -3 9 14 181.77 271.79 47.36 o -1 9 14 906.20 897.39 69.66 o -5 1 15 1194.76 1319.16 51.37 o -3 1 15 1345.91 1231.93 57.47 o -1 1 15 635.98 664.55 41.27 o 1 1 15 1092.60 1016.96 63.82 o -6 2 15 227.81 232.99 35.74 o -4 2 15 36.75 24.41 23.33 o -2 2 15 6.58 30.75 28.31 o 0 2 15 7.84 53.74 46.29 o -5 3 15 327.98 276.08 26.43 o -3 3 15 484.89 575.65 34.81 o -1 3 15 473.55 498.67 39.71 o 1 3 15 116.09 121.46 39.62 o -4 4 15 937.74 807.24 52.54 o -2 4 15 577.17 727.38 44.40 o 0 4 15 455.19 339.75 38.41 o -5 5 15 302.82 282.46 38.73 o -3 5 15 212.14 242.16 37.79 o -1 5 15 478.83 454.75 55.41 o 1 5 15 28.68 72.63 50.69 o -4 6 15 1671.63 1621.76 96.65 o -2 6 15 986.38 912.49 53.67 o 0 6 15 762.34 792.60 50.47 o -3 7 15 43.96 86.12 48.72 o -1 7 15 63.43 73.86 48.53 o -4 0 16 1397.63 1412.29 109.71 o -2 0 16 872.85 941.04 90.85 o -3 1 16 12.26 36.28 47.68 o -1 1 16 39.60 69.56 50.48 o -4 2 16 526.26 353.01 89.17 o -2 2 16 439.82 459.98 53.79 o -3 3 16 285.62 592.79 58.10 o checkin@iucr.org wrote: > Dear Dr Glaser, > > I refer to your paper BJ1035 entitled > > The Trigonal-bipyramidal Thallium(III) tri-iodo complex > [TlI~3~{(CH~3~)~2~SO}~2~] > > which has been accepted for publication in Acta Crystallographica Section C. > > Please will you send the structure factors for the rerefined structure > (SHELXL-97 .fcf file required) to checkin@iucr.org. > > Best wishes, > > Dr Gillian Holmes > Senior Editorial Assistant --------------7ECC8DD6EB2F695D5B9C055C Content-Type: text/plain; charset=us-ascii; name="Shelxl.fcf" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="Shelxl.fcf" # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelxl _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 486.72 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7714 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 8.8780 _cell_length_b 14.9830 _cell_length_c 12.5830 _cell_angle_alpha 90.000 _cell_angle_beta 102.065 _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 10169.68 10246.98 455.49 o 6 0 0 248.53 280.73 59.39 o 8 0 0 25311.20 26364.99 1071.62 o 10 0 0 65.12 133.35 47.99 o 3 1 0 2191.79 2434.27 66.90 o 5 1 0 2259.41 2111.42 153.58 o 7 1 0 421.01 466.71 56.82 o 9 1 0 169.50 217.60 54.98 o 11 1 0 12.65 22.00 34.60 o 2 2 0 41217.22 38989.16 1806.57 o 4 2 0 23905.28 21619.08 738.21 o 6 2 0 8789.00 7769.91 333.18 o 8 2 0 4425.89 4696.09 492.07 o 10 2 0 942.29 869.48 109.09 o 1 3 0 35660.43 35492.52 3257.83 o 3 3 0 7183.51 6167.82 294.38 o 5 3 0 403.17 553.03 18.63 o 7 3 0 4702.00 4467.49 285.04 o 9 3 0 523.53 612.31 48.92 o 11 3 0 263.28 258.20 75.34 o 0 4 0 175133.75 197956.08 21289.73 o 2 4 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38447.41 4353.66 o 2 10 0 26920.44 31390.11 2229.78 o 4 10 0 2581.32 3109.69 191.34 o 6 10 0 3493.01 3877.79 179.40 o 8 10 0 448.38 334.06 26.02 o 1 11 0 36941.72 41528.30 2912.03 o 3 11 0 19331.05 21850.93 1321.20 o 5 11 0 5304.59 5173.30 220.39 o 7 11 0 3453.34 4271.78 211.02 o 0 12 0 35447.55 42915.94 2455.41 o 2 12 0 1151.09 1540.04 151.13 o 4 12 0 6817.18 7522.67 551.31 o 6 12 0 206.71 199.19 34.79 o 8 12 0 2620.24 2547.06 188.91 o 1 13 0 4466.74 4971.74 240.46 o 3 13 0 8773.99 9224.98 502.11 o 5 13 0 2437.76 2711.54 215.95 o 7 13 0 835.42 710.25 71.33 o 0 14 0 1845.09 2046.81 130.73 o 2 14 0 1415.39 1454.99 87.31 o 4 14 0 3882.86 4003.77 210.19 o 6 14 0 1014.76 1216.53 70.63 o 1 15 0 2157.63 1994.08 62.32 o 3 15 0 502.85 724.67 61.00 o 5 15 0 5.78 74.96 32.81 o 7 15 0 7.35 69.29 34.80 o 0 16 0 7638.55 7895.53 436.10 o 2 16 0 12524.51 14356.98 474.57 o 4 16 0 4443.46 4685.69 434.52 o 6 16 0 3048.12 3080.22 294.25 o 1 17 0 42.77 260.94 83.96 o 3 17 0 524.26 568.04 63.54 o 5 17 0 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