# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' wla1 P2(1)2(1)2(1) [La(OOCCH2NH3)3(H2O)2]2.[2(H2O).Cl6]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.84 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8411 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 4.7980 _cell_length_b 12.0940 _cell_length_c 30.9740 _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 43122.12 42277.23 1108.83 o 4 0 0 3344.95 3610.93 321.37 o 1 1 0 9113.23 8032.27 342.33 o 2 1 0 834.34 1047.95 123.76 o 3 1 0 3017.90 2468.17 189.63 o 4 1 0 1301.78 1339.38 138.73 o 5 1 0 325.45 342.33 65.87 o 0 2 0 18662.85 19544.73 751.53 o 1 2 0 39764.70 38026.55 743.54 o 2 2 0 491.16 473.07 79.84 o 3 2 0 6715.07 6436.40 306.40 o 4 2 0 2134.75 2003.08 167.67 o 5 2 0 3529.58 3457.23 226.56 o 1 3 0 540.11 644.74 94.81 o 2 3 0 1391.01 1651.77 152.70 o 3 3 0 97.33 177.65 43.91 o 4 3 0 181.82 288.44 57.89 o 5 3 0 1030.75 816.40 109.79 o 0 4 0 1401.45 1414.23 204.60 o 1 4 0 43111.08 42867.07 795.44 o 2 4 0 4757.27 5074.07 269.47 o 3 4 0 8319.07 8638.09 357.30 o 4 4 0 5221.17 5190.84 277.46 o 5 4 0 2221.59 2392.32 189.63 o 1 5 0 40.65 78.85 21.96 o 2 5 0 5576.52 5114.99 269.47 o 3 5 0 749.03 747.54 101.80 o 4 5 0 380.48 364.29 65.87 o 5 5 0 726.65 727.58 101.80 o 0 6 0 30532.69 31351.62 955.13 o 1 6 0 2842.12 2802.51 204.60 o 2 6 0 17802.39 16931.85 496.03 o 3 6 0 250.95 300.41 57.89 o 4 6 0 10924.30 11673.15 416.19 o 5 6 0 299.33 312.39 65.87 o 1 7 0 4826.53 5337.55 277.46 o 2 7 0 76.14 87.83 21.96 o 3 7 0 1758.97 1607.85 152.70 o 4 7 0 1239.25 1246.56 131.74 o 0 8 0 2334.92 2219.65 255.50 o 1 8 0 13195.37 13264.03 437.14 o 2 8 0 675.20 736.56 101.80 o 3 8 0 12795.57 13073.40 437.14 o 4 8 0 2835.58 2680.75 196.62 o 1 9 0 311.95 351.31 65.87 o 2 9 0 323.50 513.99 79.84 o 3 9 0 37.23 66.87 14.97 o 4 9 0 11.57 60.88 6.99 o 0 10 0 3539.51 3342.46 306.40 o 1 10 0 5502.07 5496.24 284.44 o 2 10 0 2692.41 2951.22 204.60 o 3 10 0 5552.09 5555.12 284.44 o 4 10 0 2560.11 2388.32 189.63 o 1 11 0 7.27 76.85 14.97 o 2 11 0 91.43 166.67 43.91 o 3 11 0 296.94 329.36 65.87 o 0 12 0 9945.02 9260.87 517.99 o 1 12 0 122.30 212.58 50.90 o 2 12 0 5913.11 5810.62 291.43 o 3 12 0 692.42 682.66 94.81 o 1 13 0 116.33 145.71 36.93 o 2 13 0 369.60 393.23 72.86 o 0 14 0 669.31 506.01 116.77 o 1 14 0 3458.72 3936.29 240.53 o 1 0 1 19200.24 19456.90 751.53 o 2 0 1 1112.85 1016.01 167.67 o 3 0 1 2895.86 2771.57 284.44 o 4 0 1 649.57 537.95 116.77 o 5 0 1 2561.26 2708.70 277.46 o -5 1 1 1527.72 1755.56 218.57 o -4 1 1 8429.36 8760.85 503.02 o -3 1 1 3006.90 2606.90 269.47 o -2 1 1 14472.67 13989.61 641.74 o -1 1 1 1375.05 1252.55 182.64 o 0 1 1 19415.89 21178.54 780.47 o 1 1 1 1375.05 1199.65 182.64 o 2 1 1 14472.67 13052.44 612.80 o 3 1 1 3006.89 2784.55 284.44 o 4 1 1 8429.37 8802.76 503.02 o 5 1 1 1527.72 1557.95 211.59 o -5 2 1 1456.01 1295.46 189.63 o -4 2 1 3731.27 3754.65 328.36 o -3 2 1 200.12 329.36 87.83 o -2 2 1 11325.93 10058.31 539.94 o -1 2 1 1252.26 1613.84 211.59 o 0 2 1 18223.55 17728.29 714.60 o 1 2 1 1252.25 1244.56 182.64 o 2 2 1 11325.93 10803.85 561.90 o 3 2 1 200.12 223.56 65.87 o 4 2 1 3731.27 3675.80 328.36 o 5 2 1 1456.01 1481.10 204.60 o -5 3 1 3759.29 3763.63 328.36 o -4 3 1 420.19 536.95 116.77 o -3 3 1 14483.21 14214.17 641.74 o -2 3 1 1631.71 1848.38 226.56 o -1 3 1 9890.41 10251.93 546.93 o 0 3 1 5.95 66.87 14.97 o 1 3 1 9890.41 10202.03 539.94 o 2 3 1 1631.70 1704.66 218.57 o 3 3 1 14483.20 14116.36 641.74 o 4 3 1 420.18 479.06 109.79 o 5 3 1 3759.29 3802.56 328.36 o -5 4 1 1542.20 1457.15 204.60 o -4 4 1 4155.84 3937.29 335.34 o -3 4 1 3031.39 3326.49 306.40 o -2 4 1 7488.83 7952.43 481.06 o -1 4 1 371.74 406.20 101.80 o 0 4 1 13573.10 14035.52 641.74 o 1 4 1 371.74 344.33 94.81 o 2 4 1 7488.82 7306.69 459.10 o 3 4 1 3031.39 3452.24 313.39 o 4 4 1 4155.85 4057.06 342.33 o 5 4 1 1542.19 1466.13 204.60 o -5 5 1 516.04 545.93 116.77 o -4 5 1 5107.18 5009.19 379.26 o -3 5 1 1450.51 1722.63 218.57 o -2 5 1 7525.91 7656.01 467.09 o -1 5 1 9511.11 9580.24 524.97 o 0 5 1 17560.27 17848.05 721.59 o 1 5 1 9511.11 10019.38 539.94 o 2 5 1 7525.91 7759.81 474.07 o 3 5 1 1450.51 1434.19 204.60 o 4 5 1 5107.18 4994.22 379.26 o 5 5 1 516.04 552.92 116.77 o -5 6 1 2991.97 3015.10 291.43 o -4 6 1 119.67 198.61 57.89 o -3 6 1 9339.52 8880.61 503.02 o -2 6 1 67.70 136.73 43.91 o -1 6 1 19157.63 17986.78 721.59 o 0 6 1 74.04 81.84 28.94 o 1 6 1 19157.63 18904.99 743.54 o 2 6 1 67.70 180.65 57.89 o 3 6 1 9339.52 9396.60 517.99 o 4 6 1 119.67 126.75 43.91 o 5 6 1 2991.96 3238.66 306.40 o -4 7 1 1168.59 1156.74 182.64 o -3 7 1 3853.16 3573.00 321.37 o -2 7 1 5517.29 5680.88 408.20 o -1 7 1 4850.74 4662.87 364.29 o 0 7 1 16467.58 16785.13 692.64 o 1 7 1 4850.72 4278.62 350.31 o 2 7 1 5517.29 5047.12 379.26 o 3 7 1 3853.17 3591.97 321.37 o 4 7 1 1168.60 1120.81 174.66 o -4 8 1 2246.48 2556.99 269.47 o -3 8 1 1584.53 1898.28 233.54 o -2 8 1 4648.71 4584.02 357.30 o -1 8 1 467.87 441.14 101.80 o 0 8 1 1525.80 1687.70 218.57 o 1 8 1 467.87 515.99 116.77 o 2 8 1 4648.70 4611.97 364.29 o 3 8 1 1584.53 1693.68 218.57 o 4 8 1 2246.48 2424.25 262.49 o -4 9 1 828.45 858.32 152.70 o -3 9 1 3095.64 3259.62 306.40 o -2 9 1 287.02 397.22 94.81 o -1 9 1 13411.23 13242.07 619.79 o 0 9 1 393.80 328.36 87.83 o 1 9 1 13411.21 13173.21 619.79 o 2 9 1 287.02 345.32 94.81 o 3 9 1 3095.65 3296.55 306.40 o 4 9 1 828.45 769.49 145.71 o -4 10 1 1731.07 1602.86 211.59 o -3 10 1 631.08 737.56 138.73 o -2 10 1 4276.18 4105.96 342.33 o -1 10 1 1498.45 1602.86 211.59 o 0 10 1 4486.89 4697.80 364.29 o 1 10 1 1498.44 1475.11 204.60 o 2 10 1 4276.17 4464.26 357.30 o 3 10 1 631.08 758.51 145.71 o 4 10 1 1731.06 1729.61 218.57 o -3 11 1 208.08 292.43 79.84 o -2 11 1 4445.48 4204.77 342.33 o -1 11 1 1057.09 984.07 167.67 o 0 11 1 7904.53 7775.78 474.07 o 1 11 1 1057.09 1035.97 167.67 o 2 11 1 4445.47 4529.13 357.30 o 3 11 1 208.08 241.53 72.86 o -3 12 1 1856.92 1988.11 240.53 o -2 12 1 2556.90 2454.20 262.49 o -1 12 1 9324.18 9144.10 517.99 o 0 12 1 2027.74 2067.95 240.53 o 1 12 1 9324.16 9487.42 524.97 o 2 12 1 2556.89 2408.28 262.49 o 3 12 1 1856.92 1982.12 240.53 o -2 13 1 1629.60 1521.02 204.60 o -1 13 1 2539.51 2742.63 277.46 o 0 13 1 1443.69 1338.38 189.63 o 1 13 1 2539.51 2559.99 269.47 o 2 13 1 1629.59 1577.91 211.59 o -1 14 1 797.09 744.54 138.73 o 0 14 1 1588.33 1676.72 218.57 o 1 14 1 797.09 792.45 145.71 o 0 0 2 15.52 79.84 36.93 o 1 0 2 1971.47 1747.58 218.57 o 2 0 2 54.63 100.80 36.93 o 3 0 2 2334.93 2172.75 247.52 o 4 0 2 470.17 539.94 116.77 o 5 0 2 45.55 70.86 21.96 o -5 1 2 3767.10 3602.95 321.37 o -4 1 2 3136.13 3074.98 299.41 o -3 1 2 19770.06 20204.44 765.50 o -2 1 2 9291.74 9408.58 517.99 o -1 1 2 11059.35 10095.23 539.94 o 0 1 2 11522.52 12359.80 597.83 o 1 1 2 11059.36 10491.46 553.92 o 2 1 2 9291.74 9365.66 517.99 o 3 1 2 19770.07 19838.16 758.51 o 4 1 2 3136.13 3157.82 299.41 o 5 1 2 3767.10 3463.22 313.39 o -5 2 2 26.45 75.85 21.96 o -4 2 2 1504.77 1473.12 204.60 o -3 2 2 2023.90 2069.95 240.53 o -2 2 2 2332.61 1961.16 240.53 o -1 2 2 5701.70 5197.82 386.24 o 0 2 2 722.46 562.90 116.77 o 1 2 2 5701.69 5069.08 379.26 o 2 2 2 2332.61 2075.94 240.53 o 3 2 2 2023.90 2147.79 247.52 o 4 2 2 1504.77 1420.22 204.60 o 5 2 2 26.45 99.80 36.93 o -5 3 2 51.39 109.79 36.93 o -4 3 2 9289.08 8859.65 503.02 o -3 3 2 829.64 915.21 160.69 o -2 3 2 24191.98 25239.58 853.33 o -1 3 2 3736.90 3347.45 306.40 o 0 3 2 22264.39 22484.97 809.42 o 1 3 2 3736.90 3255.63 306.40 o 2 3 2 24191.99 25369.33 860.32 o 3 3 2 829.64 848.34 152.70 o 4 3 2 9289.08 8639.08 503.02 o 5 3 2 51.39 101.80 36.93 o -5 4 2 1174.99 1139.77 174.66 o -4 4 2 363.81 367.28 94.81 o -3 4 2 123.57 189.63 57.89 o -2 4 2 1352.83 1585.90 211.59 o -1 4 2 14551.01 13728.12 626.77 o 0 4 2 34265.49 33049.29 977.09 o 1 4 2 14551.01 13785.01 634.76 o 2 4 2 1352.82 1413.23 204.60 o 3 4 2 123.57 231.55 72.86 o 4 4 2 363.81 476.07 109.79 o 5 4 2 1174.98 1118.81 174.66 o -5 5 2 4476.70 4224.73 350.31 o -4 5 2 1688.08 1931.22 233.54 o -3 5 2 7127.51 6545.19 430.16 o -2 5 2 2868.26 2928.27 291.43 o -1 5 2 30339.30 30612.06 941.16 o 0 5 2 10848.17 10860.74 561.90 o 1 5 2 30339.26 31135.04 955.13 o 2 5 2 2868.27 2778.56 284.44 o 3 5 2 7127.50 7348.61 459.10 o 4 5 2 1688.08 1767.54 218.57 o 5 5 2 4476.70 4155.86 342.33 o -5 6 2 1313.82 1185.68 182.64 o -4 6 2 219.70 302.41 79.84 o -3 6 2 2436.08 2223.65 255.50 o -2 6 2 3004.24 3001.12 291.43 o -1 6 2 733.02 868.30 152.70 o 0 6 2 60.94 215.58 65.87 o 1 6 2 733.02 903.23 152.70 o 2 6 2 3004.24 3031.07 291.43 o 3 6 2 2436.08 2293.51 255.50 o 4 6 2 219.70 311.39 87.83 o 5 6 2 1313.82 1172.70 182.64 o -4 7 2 1238.86 1431.20 204.60 o -3 7 2 3535.46 3870.42 335.34 o -2 7 2 4879.74 4575.04 357.30 o -1 7 2 18547.48 19032.74 743.54 o 0 7 2 4678.13 4720.76 364.29 o 1 7 2 18547.48 19198.41 751.53 o 2 7 2 4879.72 4694.81 364.29 o 3 7 2 3535.45 3814.53 328.36 o 4 7 2 1238.85 1261.53 182.64 o -4 8 2 928.63 867.30 152.70 o -3 8 2 156.51 239.53 72.86 o -2 8 2 934.72 853.33 152.70 o -1 8 2 754.27 784.46 145.71 o 0 8 2 428.10 494.03 116.77 o 1 8 2 754.28 733.56 138.73 o 2 8 2 934.71 922.19 160.69 o 3 8 2 156.51 203.60 65.87 o 4 8 2 928.62 855.33 152.70 o -4 9 2 4715.50 4512.17 357.30 o -3 9 2 1352.35 1358.34 196.62 o -2 9 2 12553.97 12383.75 597.83 o -1 9 2 124.66 147.71 50.90 o 0 9 2 12481.47 12199.12 590.84 o 1 9 2 124.66 202.60 65.87 o 2 9 2 12553.95 12805.93 605.81 o 3 9 2 1352.34 1422.22 204.60 o 4 9 2 4715.50 4676.84 364.29 o -4 10 2 580.51 579.86 123.76 o -3 10 2 231.25 292.43 79.84 o -2 10 2 321.22 376.26 94.81 o -1 10 2 468.42 488.04 116.77 o 0 10 2 222.54 228.55 72.86 o 1 10 2 468.42 430.16 101.80 o 2 10 2 321.22 348.32 94.81 o 3 10 2 231.26 324.36 87.83 o 4 10 2 580.51 475.07 109.79 o -3 11 2 5510.66 5203.81 386.24 o -2 11 2 916.62 1009.02 167.67 o -1 11 2 6878.09 6696.89 437.14 o 0 11 2 4231.76 4391.40 357.30 o 1 11 2 6878.10 6826.63 445.13 o 2 11 2 916.62 975.09 167.67 o 3 11 2 5510.65 5576.08 401.21 o -3 12 2 1242.93 1191.67 182.64 o -2 12 2 195.40 244.52 72.86 o -1 12 2 615.38 646.73 131.74 o 0 12 2 1503.11 1409.24 196.62 o 1 12 2 615.38 667.69 131.74 o 2 12 2 195.39 230.55 72.86 o 3 12 2 1242.94 1181.69 182.64 o -2 13 2 3441.85 3419.31 313.39 o -1 13 2 4113.91 4279.62 350.31 o 0 13 2 4037.39 4525.14 357.30 o 1 13 2 4113.91 4105.96 342.33 o 2 13 2 3441.86 3461.22 313.39 o -1 14 2 23.97 77.85 21.96 o 0 14 2 167.41 213.58 65.87 o 1 14 2 23.97 76.85 21.96 o 1 0 3 3046.80 3273.59 306.40 o 2 0 3 11523.09 10308.82 546.93 o 3 0 3 6924.32 6350.57 430.16 o 4 0 3 2390.89 2389.32 262.49 o 5 0 3 4861.78 4871.46 379.26 o -5 1 3 487.71 535.95 116.77 o -4 1 3 5780.41 6282.70 430.16 o -3 1 3 941.51 1026.99 167.67 o -2 1 3 4351.77 4055.06 342.33 o -1 1 3 13975.27 13735.11 626.77 o 0 1 3 20506.26 20065.71 765.50 o 1 1 3 13975.27 14105.38 641.74 o 2 1 3 4351.77 4573.05 357.30 o 3 1 3 941.51 1065.91 167.67 o 4 1 3 5780.41 5868.51 416.19 o 5 1 3 487.72 565.89 123.76 o -5 2 3 293.20 285.44 79.84 o -4 2 3 2451.28 2441.22 262.49 o -3 2 3 7215.06 7031.23 452.11 o -2 2 3 15081.47 15179.28 663.70 o -1 2 3 22276.70 22838.29 816.40 o 0 2 3 9713.44 10419.60 553.92 o 1 2 3 22276.66 22913.14 816.40 o 2 2 3 15081.45 15293.06 663.70 o 3 2 3 7215.05 7276.75 459.10 o 4 2 3 2451.28 2669.77 277.46 o 5 2 3 293.20 286.44 79.84 o -5 3 3 2623.38 2777.56 284.44 o -4 3 3 1235.54 1363.33 196.62 o -3 3 3 6845.72 6934.42 452.11 o -2 3 3 2261.42 2318.46 255.50 o -1 3 3 15391.76 15875.92 678.67 o 0 3 3 703.92 1133.78 174.66 o 1 3 3 15391.73 17003.71 700.63 o 2 3 3 2261.41 2240.61 255.50 o 3 3 3 6845.72 7446.42 467.09 o 4 3 3 1235.54 1226.60 182.64 o 5 3 3 2623.37 2634.84 269.47 o -5 4 3 817.55 686.66 131.74 o -4 4 3 2548.03 2561.98 269.47 o -3 4 3 3313.54 3022.08 291.43 o -2 4 3 8030.76 8681.00 503.02 o -1 4 3 13331.82 12343.83 597.83 o 0 4 3 945.66 1093.86 174.66 o 1 4 3 13331.83 12764.01 605.81 o 2 4 3 8030.73 8359.63 489.04 o 3 4 3 3313.54 3470.21 313.39 o 4 4 3 2548.04 2544.02 269.47 o 5 4 3 817.55 769.49 145.71 o -5 5 3 723.91 706.62 138.73 o -4 5 3 2380.23 2348.40 255.50 o -3 5 3 2702.31 2401.30 262.49 o -2 5 3 4899.26 4539.11 357.30 o -1 5 3 917.33 856.32 152.70 o 0 5 3 20025.59 19229.35 751.53 o 1 5 3 917.34 1094.86 174.66 o 2 5 3 4899.26 5016.18 379.26 o 3 5 3 2702.30 2523.06 269.47 o 4 5 3 2380.23 2822.47 284.44 o 5 5 3 723.91 660.71 131.74 o -5 6 3 2912.08 2860.40 284.44 o -4 6 3 527.76 482.06 116.77 o -3 6 3 4795.57 4454.28 357.30 o -2 6 3 61.11 140.72 43.91 o -1 6 3 7038.42 7299.71 459.10 o 0 6 3 1779.57 1498.07 204.60 o 1 6 3 7038.43 6979.34 452.11 o 2 6 3 61.11 133.74 43.91 o 3 6 3 4795.56 4599.99 364.29 o 4 6 3 527.75 556.91 116.77 o 5 6 3 2912.08 2850.42 284.44 o -4 7 3 1859.39 1986.11 240.53 o -3 7 3 1746.41 1676.72 218.57 o -2 7 3 2937.97 3028.07 291.43 o -1 7 3 7098.06 7264.78 459.10 o 0 7 3 9062.48 9431.53 517.99 o 1 7 3 7098.06 7329.65 459.10 o 2 7 3 2937.97 2968.19 291.43 o 3 7 3 1746.41 1734.60 218.57 o 4 7 3 1859.40 1847.38 226.56 o -4 8 3 2932.17 2793.53 284.44 o -3 8 3 2532.26 2740.63 277.46 o -2 8 3 9641.95 9587.23 524.97 o -1 8 3 851.40 994.05 167.67 o 0 8 3 8508.40 8057.23 481.06 o 1 8 3 851.40 1049.94 167.67 o 2 8 3 9641.95 9266.86 517.99 o 3 8 3 2532.26 2891.34 291.43 o 4 8 3 2932.17 2956.21 291.43 o -4 9 3 1307.71 1377.30 196.62 o -3 9 3 4350.70 4286.61 350.31 o -2 9 3 378.52 405.21 94.81 o -1 9 3 4901.35 4883.44 379.26 o 0 9 3 72.05 108.79 36.93 o 1 9 3 4901.35 4645.90 364.29 o 2 9 3 378.52 486.05 116.77 o 3 9 3 4350.68 4621.95 364.29 o 4 9 3 1307.70 1334.39 189.63 o -4 10 3 2187.26 2028.03 240.53 o -3 10 3 2003.53 2003.08 240.53 o -2 10 3 5353.61 5416.40 394.23 o -1 10 3 4708.15 4628.94 364.29 o 0 10 3 4697.06 4527.14 357.30 o 1 10 3 4708.15 4413.36 357.30 o 2 10 3 5353.60 5406.42 394.23 o 3 10 3 2003.53 2042.00 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