# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Ce2 N Cl3 (CCDCM31 in Ibam)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 344.64 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7549 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, -z+1/2' '-x, y, -z+1/2' '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+1' '-x+1/2, y+1/2, -z+1' '-x, -y, -z' 'x, y, -z' '-x, y, z-1/2' 'x, -y, z-1/2' '-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+1/2, -y+1/2, z' _cell_length_a 13.6021 _cell_length_b 6.8903 _cell_length_c 6.1396 _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 22945.70 21984.64 1183.14 o 4 0 0 28258.37 27905.17 762.90 o 6 0 0 49244.39 49512.32 768.52 o 8 0 0 153.25 248.91 103.88 o 10 0 0 81890.80 83995.80 1641.44 o 12 0 0 13869.13 13566.25 663.14 o 14 0 0 1361.02 1583.62 223.70 o 16 0 0 9917.80 9874.66 547.95 o 18 0 0 1699.67 1418.10 567.23 o 1 1 0 18019.06 17811.32 461.32 o 3 1 0 10475.75 11034.04 321.08 o 5 1 0 18907.46 18695.80 376.03 o 7 1 0 12366.42 11793.04 227.77 o 9 1 0 3176.81 3085.21 113.07 o 11 1 0 6629.33 6529.30 217.14 o 13 1 0 23.14 284.73 160.66 o 15 1 0 1733.02 2329.23 306.81 o 17 1 0 1985.70 1894.42 339.80 o 0 2 0 52760.55 51032.38 864.17 o 2 2 0 1278.31 1432.76 105.66 o 4 2 0 35120.29 34017.16 1286.50 o 6 2 0 37654.32 38394.70 683.52 o 8 2 0 4564.22 4469.12 167.66 o 10 2 0 15213.22 15449.52 359.36 o 12 2 0 1632.68 1433.75 181.83 o 14 2 0 1676.38 1687.32 255.50 o 16 2 0 4776.40 4270.71 530.80 o 1 3 0 98925.12 96105.20 1203.49 o 3 3 0 8445.59 8029.13 454.08 o 5 3 0 34486.29 34801.71 1434.07 o 7 3 0 24317.63 24220.60 545.22 o 9 3 0 19782.47 20617.69 414.76 o 11 3 0 34386.45 35363.77 1659.12 o 13 3 0 70.58 317.34 195.40 o 15 3 0 4880.87 4323.58 326.12 o 17 3 0 6991.58 6352.42 495.73 o 0 4 0 887.36 899.86 114.58 o 2 4 0 607.23 558.59 119.29 o 4 4 0 6285.55 5779.75 336.98 o 6 4 0 7129.93 6579.81 340.07 o 8 4 0 418.67 505.13 142.41 o 10 4 0 628.36 380.04 177.15 o 12 4 0 3.03 61.69 192.13 o 14 4 0 438.57 414.45 203.54 o 16 4 0 1103.36 664.93 439.42 o 1 5 0 18054.31 16599.24 1164.15 o 3 5 0 6830.48 6632.33 196.57 o 5 5 0 16382.84 16156.12 987.13 o 7 5 0 13266.91 12602.30 708.73 o 9 5 0 3430.60 3347.24 205.57 o 11 5 0 10529.77 10951.95 644.18 o 13 5 0 10.12 344.74 193.77 o 15 5 0 1882.30 864.17 822.49 o 0 6 0 50417.45 49134.44 1005.82 o 2 6 0 4174.66 3978.89 356.56 o 4 6 0 5917.04 5408.31 454.58 o 6 6 0 10876.90 11102.39 815.75 o 8 6 0 16.20 211.22 198.64 o 10 6 0 18652.05 20443.19 1855.60 o 12 6 0 3605.01 3708.01 576.39 o 1 7 0 148.76 509.98 189.41 o 3 7 0 131.19 362.15 204.83 o 5 7 0 619.06 557.04 219.42 o 7 7 0 63.45 275.63 208.26 o 9 7 0 7.20 4.23 83.32 o 11 7 0 68.09 229.25 344.57 o 0 8 0 10547.96 11244.57 399.05 o 2 8 0 28.52 239.19 297.18 o 4 8 0 5759.67 5272.90 800.66 o 6 8 0 7754.69 6920.69 921.46 o 8 8 0 712.13 1233.61 778.68 o 1 9 0 5069.98 5747.64 866.65 o 3 9 0 131.78 598.13 533.11 o 2 1 1 70814.56 73432.77 1725.23 o 4 1 1 93052.96 92468.09 1918.26 o 6 1 1 28948.36 27858.98 459.61 o 8 1 1 41621.82 40237.98 739.87 o 10 1 1 5113.63 4874.53 167.28 o 12 1 1 8471.26 8662.67 259.06 o 14 1 1 20657.20 22209.73 795.41 o 16 1 1 368.85 385.92 180.59 o 1 2 1 8540.16 9026.84 123.39 o 3 2 1 91429.40 94557.41 1849.79 o 5 2 1 1898.25 2200.09 90.47 o 7 2 1 40247.20 40325.89 805.35 o 9 2 1 12437.50 11790.39 182.75 o 11 2 1 20.54 201.71 119.20 o 13 2 1 17596.50 17974.09 326.01 o 15 2 1 2479.16 2088.45 186.94 o 17 2 1 2620.04 1915.98 305.25 o 2 3 1 1754.62 1967.95 329.67 o 4 3 1 3990.92 3765.44 176.12 o 6 3 1 1038.76 1201.53 110.84 o 8 3 1 1561.71 1621.20 113.39 o 10 3 1 183.16 303.99 118.12 o 12 3 1 99.13 339.99 154.87 o 14 3 1 1120.64 1048.41 170.33 o 16 3 1 0.95 4.69 58.11 o 1 4 1 7425.66 7229.56 298.02 o 3 4 1 73742.52 73817.27 3414.66 o 5 4 1 2018.56 1949.06 132.45 o 7 4 1 37236.30 37594.06 1057.14 o 9 4 1 11772.21 12382.52 382.92 o 11 4 1 3.36 308.07 148.23 o 13 4 1 17339.03 18748.56 603.90 o 15 4 1 3074.89 2933.64 213.09 o 2 5 1 13847.17 13323.22 694.07 o 4 5 1 12158.17 11983.15 597.62 o 6 5 1 4735.48 4876.51 179.47 o 8 5 1 8800.41 9102.56 367.16 o 10 5 1 1210.42 1423.53 143.07 o 12 5 1 3016.84 3120.51 189.21 o 14 5 1 4152.02 3664.65 285.43 o 1 6 1 337.16 376.83 118.54 o 3 6 1 5977.26 5991.04 322.90 o 5 6 1 353.61 270.75 151.37 o 7 6 1 3456.89 3376.35 187.51 o 9 6 1 853.39 774.99 159.72 o 11 6 1 44.74 215.06 198.61 o 13 6 1 1363.25 1307.27 334.57 o 2 7 1 12996.79 14841.84 1231.16 o 4 7 1 13863.17 14818.16 697.66 o 6 7 1 4834.68 4939.90 311.51 o 8 7 1 9651.92 9402.64 676.33 o 10 7 1 1363.80 1814.87 231.60 o 1 8 1 702.34 633.86 189.86 o 3 8 1 2955.66 2879.06 288.75 o 5 8 1 14.93 136.85 62.10 o 7 8 1 1490.43 1942.19 280.49 o 2 9 1 1366.40 1572.15 291.08 o 2 0 2 50.15 48.07 70.74 o 4 0 2 70291.65 69070.13 821.87 o 6 0 2 82954.72 80084.77 2302.26 o 8 0 2 5625.37 5204.70 283.27 o 10 0 2 43863.63 43601.72 1505.46 o 12 0 2 5542.72 5507.56 328.53 o 14 0 2 3540.77 3720.22 247.99 o 16 0 2 12145.58 11822.33 747.75 o 1 1 2 29116.82 29779.99 383.76 o 3 1 2 888.86 596.85 106.40 o 5 1 2 6469.01 6608.69 169.68 o 7 1 2 4186.79 3957.89 166.70 o 9 1 2 5631.26 5387.58 181.12 o 11 1 2 8384.87 7997.98 190.03 o 13 1 2 52.66 356.48 136.07 o 15 1 2 1066.86 979.64 181.17 o 17 1 2 1451.30 1038.39 254.90 o 0 2 2 97402.18 100711.89 4187.30 o 2 2 2 8093.96 8393.02 167.07 o 4 2 2 4570.58 4476.01 119.41 o 6 2 2 9213.75 9254.17 295.93 o 8 2 2 0.78 181.77 85.24 o 10 2 2 24488.52 25202.77 683.10 o 12 2 2 5017.70 4951.22 234.71 o 14 2 2 216.96 356.75 170.97 o 16 2 2 2344.58 1843.49 219.50 o 1 3 2 51591.47 54461.14 909.54 o 3 3 2 14776.55 14745.55 391.93 o 5 3 2 43223.95 45165.83 1319.06 o 7 3 2 28598.70 28723.99 639.12 o 9 3 2 11142.94 12036.71 276.45 o 11 3 2 23844.23 25014.53 795.10 o 13 3 2 5.72 289.89 152.80 o 15 3 2 5189.65 4907.46 242.68 o 0 4 2 11019.79 10549.01 357.65 o 2 4 2 2916.48 3051.91 153.98 o 4 4 2 21.98 136.47 64.53 o 6 4 2 381.33 630.73 106.55 o 8 4 2 760.07 927.23 137.08 o 10 4 2 3452.58 3890.37 187.40 o 12 4 2 780.53 789.73 193.20 o 14 4 2 1.44 3.97 67.26 o 1 5 2 25322.70 24322.64 783.01 o 3 5 2 1519.82 1345.87 143.06 o 5 5 2 7850.61 8028.74 396.49 o 7 5 2 6379.72 6580.41 209.54 o 9 5 2 5351.58 5009.14 250.09 o 11 5 2 11756.44 11711.22 468.01 o 13 5 2 53.01 591.94 281.05 o 0 6 2 23776.12 23074.01 1264.17 o 2 6 2 131.06 149.63 147.99 o 4 6 2 13636.32 13401.40 727.18 o 6 6 2 18531.92 18641.57 1078.53 o 8 6 2 800.84 851.46 157.35 o 10 6 2 10017.42 9777.47 533.73 o 12 6 2 1378.25 1516.76 289.44 o 1 7 2 276.93 429.44 154.44 o 3 7 2 231.80 306.07 182.69 o 5 7 2 0.19 2.32 53.19 o 7 7 2 133.28 452.60 199.68 o 9 7 2 288.59 610.51 262.35 o 0 8 2 16141.17 17359.81 698.13 o 2 8 2 1363.23 1523.47 235.45 o 4 8 2 1726.08 1810.26 243.53 o 6 8 2 3205.98 2596.84 356.21 o 2 1 3 43950.15 43603.56 730.51 o 4 1 3 50545.41 48209.18 549.80 o 6 1 3 16509.70 16251.28 387.11 o 8 1 3 29070.06 28793.07 593.41 o 10 1 3 3622.03 3549.60 166.66 o 12 1 3 6409.93 6494.36 266.06 o 14 1 3 14727.73 15287.97 715.96 o 16 1 3 225.83 427.67 246.53 o 1 2 3 6565.04 6037.65 139.05 o 3 2 3 53372.30 56132.70 777.95 o 5 2 3 1222.14 1208.74 80.71 o 7 2 3 26225.31 25354.46 479.35 o 9 2 3 9251.90 8984.11 293.90 o 11 2 3 36.13 207.17 130.41 o 13 2 3 12658.20 13072.54 295.05 o 15 2 3 1856.08 1635.72 218.56 o 2 3 3 1238.58 1323.88 89.50 o 4 3 3 2392.29 2314.78 108.56 o 6 3 3 628.29 592.35 132.86 o 8 3 3 1123.80 951.19 130.02 o 10 3 3 140.65 340.46 141.96 o 12 3 3 86.31 295.80 180.71 o 14 3 3 792.57 855.65 234.51 o 1 4 3 5783.05 5580.67 193.86 o 3 4 3 48701.41 48941.85 699.40 o 5 4 3 1390.87 1723.79 112.33 o 7 4 3 25661.55 27243.63 878.52 o 9 4 3 9048.24 9377.17 358.55 o 11 4 3 8.52 168.10 180.10 o 13 4 3 12648.44 12318.72 598.93 o 2 5 3 9932.46 10104.89 490.67 o 4 5 3 8335.04 7690.53 459.34 o 6 5 3 3225.05 3118.37 172.04 o 8 5 3 6581.12 6850.95 302.77 o 10 5 3 871.60 680.89 179.82 o 12 5 3 2277.78 2400.55 259.31 o 1 6 3 297.05 312.14 141.00 o 3 6 3 4220.96 4457.66 281.63 o 5 6 3 249.51 588.42 182.42 o 7 6 3 2433.43 2320.51 215.62 o 9 6 3 700.37 709.17 223.05 o 11 6 3 23.97 262.46 278.72 o 2 7 3 9827.15 9983.84 755.81 o 4 7 3 9855.09 9534.48 828.07 o 6 7 3 3374.34 3272.65 265.15 o 8 7 3 7402.39 7350.95 506.60 o 1 8 3 540.33 457.50 279.63 o 3 8 3 2183.00 1925.06 323.95 o 5 8 3 12.86 235.53 290.55 o 0 0 4 118778.10 117130.74 2176.81 o 2 0 4 9211.44 9501.67 371.91 o 4 0 4 13708.62 13593.36 315.64 o 6 0 4 23268.13 22567.16 910.76 o 8 0 4 4.79 309.28 159.87 o 10 0 4 38405.37 38761.32 765.18 o 12 0 4 8077.57 8870.66 327.63 o 14 0 4 792.13 1575.98 320.76 o 1 1 4 5655.48 5552.17 161.78 o 3 1 4 3056.49 2982.79 117.35 o 5 1 4 9065.44 9069.17 176.99 o 7 1 4 5265.16 5031.97 153.52 o 9 1 4 1374.76 1039.72 128.39 o 11 1 4 3277.42 3630.70 162.29 o 13 1 4 6.59 187.37 206.75 o 15 1 4 1068.15 1059.17 301.33 o 0 2 4 18361.43 18365.36 468.62 o 2 2 4 36.04 294.98 133.53 o 4 2 4 14048.62 13608.31 391.74 o 6 2 4 17032.39 17031.19 285.37 o 8 2 4 1749.66 1620.47 144.67 o 10 2 4 7107.13 7337.65 272.59 o 12 2 4 1000.05 1509.83 203.03 o 14 2 4 966.05 1248.76 287.12 o 1 3 4 40611.79 43561.29 1396.60 o 3 3 4 2538.23 2547.83 120.57 o 5 3 4 17886.66 19315.60 669.20 o 7 3 4 10394.67 11033.23 387.26 o 9 3 4 9995.57 9879.68 381.58 o 11 3 4 18133.46 18299.91 670.09 o 13 3 4 90.42 325.77 242.42 o 0 4 4 430.72 607.45 157.10 o 2 4 4 224.12 238.68 124.05 o 4 4 4 3046.70 2776.93 192.41 o 6 4 4 3522.54 3765.23 185.53 o 8 4 4 223.70 420.07 184.99 o 10 4 4 307.89 338.11 201.19 o 12 4 4 2.71 3.21 73.86 o 1 5 4 8480.71 8148.42 251.35 o 3 5 4 3087.90 2770.25 154.10 o 5 5 4 9583.27 10180.81 514.31 o 7 5 4 6619.98 6449.58 278.11 o 9 5 4 1756.67 1809.69 217.69 o 11 5 4 5570.15 5292.24 331.53 o 0 6 4 25447.03 22714.02 2715.53 o 2 6 4 2569.90 2456.01 239.53 o 4 6 4 3253.31 2999.03 240.13 o 6 6 4 5933.70 6020.07 403.43 o 8 6 4 32.33 347.02 310.83 o 10 6 4 9952.84 9433.82 459.56 o 1 7 4 85.10 319.45 218.71 o 3 7 4 96.89 276.16 274.04 o 5 7 4 329.09 666.73 318.19 o 7 7 4 41.80 437.81 345.99 o 2 1 5 21291.78 21201.21 361.68 o 4 1 5 21332.66 22287.91 372.74 o 6 1 5 7023.67 6769.17 299.25 o 8 1 5 15566.25 16573.48 430.57 o 10 1 5 1939.07 2116.91 183.18 o 12 1 5 3771.89 3916.97 321.63 o 14 1 5 7749.98 7313.22 452.30 o 1 2 5 3753.22 3358.93 188.62 o 3 2 5 24076.06 25016.90 471.59 o 5 2 5 602.77 458.75 118.89 o 7 2 5 12790.99 13560.35 263.61 o 9 2 5 5356.07 5976.56 289.72 o 11 2 5 52.70 533.41 207.54 o 13 2 5 6784.73 6022.89 486.94 o 2 3 5 675.63 438.77 133.83 o 4 3 5 1060.55 1034.04 149.80 o 6 3 5 270.28 243.11 138.85 o 8 3 5 618.31 775.66 190.92 o 10 3 5 84.90 287.75 233.63 o 12 3 5 62.92 580.63 269.84 o 1 4 5 3547.81 3388.93 194.48 o 3 4 5 24025.71 24080.90 1139.25 o 5 4 5 720.57 1037.83 165.95 o 7 4 5 13066.96 13588.57 479.50 o 9 4 5 5464.56 5214.44 268.74 o 11 4 5 25.60 281.91 296.47 o 2 5 5 5431.72 5012.00 195.53 o 4 5 5 4200.12 4050.04 262.15 o 6 5 5 1586.43 1123.47 255.01 o 8 5 5 3789.76 3415.22 279.42 o 10 5 5 467.29 992.82 304.25 o 1 6 5 219.20 239.76 190.21 o 3 6 5 2204.17 2411.73 392.52 o 5 6 5 129.54 223.03 272.66 o 7 6 5 1251.97 1607.98 336.68 o 2 7 5 5746.95 5723.55 333.08 o 0 0 6 25850.36 26911.50 778.47 o 2 0 6 291.85 349.60 175.24 o 4 0 6 15581.46 16652.62 495.15 o 6 0 6 20547.47 20894.95 459.65 o 8 0 6 943.62 1323.07 244.80 o 10 0 6 10672.57 11074.87 616.59 o 12 0 6 2047.91 1988.88 825.24 o 1 1 6 5818.90 5941.38 182.21 o 3 1 6 46.47 220.40 151.66 o 5 1 6 1735.23 1914.75 171.78 o 7 1 6 748.67 631.51 176.87 o 9 1 6 1556.43 1181.86 230.99 o 11 1 6 2467.66 3010.86 383.46 o 0 2 6 17518.22 18304.58 457.79 o 2 2 6 2241.90 2418.55 193.56 o 4 2 6 1303.69 1551.35 175.12 o 6 2 6 2605.21 2442.37 181.31 o 8 2 6 32.31 303.91 181.64 o 10 2 6 6407.48 5333.13 421.99 o 1 3 6 11128.96 11400.85 319.56 o 3 3 6 2918.42 2976.57 163.52 o 5 3 6 13572.06 14043.27 503.03 o 7 3 6 7002.67 7637.24 332.23 o 9 3 6 2895.67 2685.06 313.25 o 0 4 6 2803.01 2726.57 476.79 o 2 4 6 835.80 872.94 232.53 o 4 4 6 7.80 125.71 274.61 o 6 4 6 87.27 544.10 245.04 o 8 4 6 246.57 375.59 312.71 o 1 5 6 7022.85 6358.02 409.03 o 3 5 6 208.75 733.72 267.28 o 5 5 6 2772.08 2152.01 334.39 o 7 5 6 1533.31 547.11 395.47 o 0 6 6 6187.71 4120.84 1026.15 o 2 6 6 86.51 11.07 575.85 o 2 1 7 8755.42 8461.86 249.15 o 4 1 7 7548.02 7787.20 274.53 o 6 1 7 2392.95 2036.06 251.73 o 8 1 7 6714.75 5929.82 519.57 o 1 2 7 1755.46 1686.18 277.88 o 3 2 7 9045.14 8469.91 280.45 o 5 2 7 243.05 303.43 233.72 o 7 2 7 4965.71 4720.33 401.81 o 2 3 7 301.82 685.02 274.55 o 4 3 7 372.33 147.47 312.46 o 6 3 7 88.27 610.13 432.76 o 1 4 7 1761.43 937.13 328.95 o 3 4 7 9400.07 9046.59 560.97 o 0 0 8 15016.83 13704.39 607.06 o 2 0 8 1953.00 1405.38 508.73 o 1 1 8 674.36 1088.30 359.32 o