data_1529234 _cell_angle_alpha 90.000 _cell_angle_beta 112.838 _cell_angle_gamma 90.000 _cell_length_a 8.5939 _cell_length_b 22.9953 _cell_length_c 10.1832 _exptl_crystal_F_000 1108.00 _reflns_d_resolution_high 0.7088 _cod_data_source_file NdHTBA2acetateH2O5.fcf _cod_data_source_block f _shelx_title ' test in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.16 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 4021.25 4617.95 160.19 o 4 0 0 89.31 89.25 7.63 o 6 0 0 49568.73 44923.18 1557.62 o 1 1 0 36279.19 34710.15 1200.64 o 2 1 0 6173.76 6407.85 158.85 o 3 1 0 36.82 73.99 6.87 o 4 1 0 15336.05 15723.91 385.65 o 5 1 0 23702.06 23631.36 579.83 o 6 1 0 5.04 8.39 6.10 o 7 1 0 3994.88 3611.38 91.69 o 1 2 0 6863.09 7006.30 99.44 o 2 2 0 1875.56 2224.91 38.99 o 3 2 0 38444.74 38190.91 939.86 o 4 2 0 10413.39 11680.65 405.04 o 5 2 0 3676.67 3570.58 89.80 o 6 2 0 594.03 500.29 41.19 o 7 2 0 1570.54 1365.40 53.40 o 8 2 0 1055.77 1097.31 28.31 o 9 2 0 8396.46 8179.76 200.65 o 10 2 0 599.05 601.84 26.70 o 11 2 0 621.66 559.13 26.70 o 1 3 0 570.07 548.33 8.23 o 2 3 0 33859.53 33534.35 670.57 o 3 3 0 1349.52 1429.87 29.49 o 4 3 0 30263.37 30150.51 522.57 o 5 3 0 922.86 903.61 36.23 o 6 3 0 1.72 5.34 2.03 o 7 3 0 740.87 661.49 15.33 o 8 3 0 14470.84 13942.12 339.81 o 9 3 0 0.14 4.58 6.10 o 10 3 0 3389.24 3270.09 118.23 o 11 3 0 105.92 135.78 13.73 o 0 4 0 6388.59 6593.86 132.27 o 1 4 0 6878.16 7291.67 95.84 o 2 4 0 11795.98 11293.81 148.39 o 3 4 0 29722.06 30749.44 616.11 o 4 4 0 5619.17 5783.97 116.26 o 5 4 0 5999.39 6692.54 134.46 o 6 4 0 6761.29 6660.67 143.13 o 7 4 0 2175.34 2230.24 80.09 o 8 4 0 1860.87 1787.73 51.49 o 9 4 0 5998.06 5765.95 202.90 o 10 4 0 255.84 246.38 18.31 o 11 4 0 917.30 820.00 38.14 o 1 5 0 46745.49 46883.14 573.66 o 2 5 0 11863.94 11933.51 185.50 o 3 5 0 71.42 84.47 3.26 o 4 5 0 8280.71 9031.70 180.85 o 5 5 0 5015.91 4968.54 100.70 o 6 5 0 860.15 897.81 25.08 o 7 5 0 12548.75 12602.65 522.13 o 8 5 0 1987.55 1945.59 51.24 o 9 5 0 61.49 74.75 10.68 o 10 5 0 803.58 806.27 37.38 o 11 5 0 2243.41 2113.70 82.38 o 0 6 0 4395.09 3797.09 77.54 o 1 6 0 1245.94 1567.50 27.18 o 2 6 0 49501.04 49202.71 601.43 o 3 6 0 13179.18 13371.84 175.37 o 4 6 0 13346.45 13476.50 208.43 o 5 6 0 559.59 644.92 15.97 o 6 6 0 3194.99 3317.54 78.53 o 7 6 0 255.61 272.97 11.83 o 8 6 0 8005.16 7714.54 271.55 o 9 6 0 758.31 865.77 38.90 o 10 6 0 1657.69 1637.72 66.36 o 1 7 0 15526.02 15139.79 186.10 o 2 7 0 31503.42 33131.18 435.62 o 3 7 0 216.41 175.34 5.86 o 4 7 0 8599.06 8958.65 139.18 o 5 7 0 9003.01 9171.31 142.52 o 6 7 0 2956.83 3042.35 48.82 o 7 7 0 8983.58 8953.62 199.74 o 8 7 0 6194.63 6051.99 122.11 o 9 7 0 91.60 98.79 5.64 o 10 7 0 1081.90 1040.45 47.29 o 0 8 0 8723.75 8707.39 181.22 o 1 8 0 8489.33 8225.44 111.92 o 2 8 0 122.39 107.54 4.78 o 3 8 0 11935.09 11726.56 179.09 o 4 8 0 971.68 1054.26 18.73 o 5 8 0 12665.98 13047.74 202.51 o 6 8 0 2208.23 2164.87 37.90 o 7 8 0 9494.49 9717.46 169.04 o 8 8 0 198.04 181.83 7.29 o 9 8 0 4407.15 4361.09 110.76 o 10 8 0 183.49 187.80 13.73 o 1 9 0 2328.91 2378.78 36.07 o 2 9 0 18140.73 18521.96 387.29 o 3 9 0 171.34 172.90 7.25 o 4 9 0 28447.26 28731.89 406.12 o 5 9 0 2035.83 2000.59 36.14 o 6 9 0 177.57 175.68 6.38 o 7 9 0 119.68 114.86 5.42 o 8 9 0 5672.69 5511.32 112.71 o 9 9 0 229.53 238.30 12.59 o 10 9 0 6720.44 6573.15 207.10 o 0 10 0 17227.45 16625.48 539.64 o 1 10 0 4947.64 5407.88 98.70 o 2 10 0 2124.17 2075.56 31.86 o 3 10 0 30278.61 32088.05 481.90 o 4 10 0 452.21 503.01 10.09 o 5 10 0 1622.12 1729.31 29.93 o 6 10 0 8961.17 9034.23 222.31 o 7 10 0 493.68 443.91 12.22 o 8 10 0 1129.93 1149.45 34.64 o 9 10 0 5246.71 5299.33 135.05 o 10 10 0 805.44 735.42 26.21 o 1 11 0 39825.77 42146.28 661.64 o 2 11 0 1418.06 1282.38 21.64 o 3 11 0 1614.59 1707.55 26.89 o 4 11 0 6.59 8.15 3.53 o 5 11 0 8062.02 8309.72 182.86 o 6 11 0 149.35 151.53 6.79 o 7 11 0 6656.19 6724.60 150.51 o 8 11 0 918.66 947.29 24.98 o 9 11 0 14.14 23.65 7.62 o 10 11 0 15.18 25.08 7.85 o 0 12 0 65325.99 67180.66 2770.08 o 1 12 0 1038.14 986.69 29.39 o 2 12 0 4328.53 4272.56 71.50 o 3 12 0 19.49 16.52 4.49 o 4 12 0 4920.04 4858.03 94.29 o 5 12 0 2940.25 2950.96 58.46 o 6 12 0 18643.95 18554.66 444.43 o 7 12 0 1459.65 1378.79 33.69 o 8 12 0 1532.73 1530.04 37.08 o 9 12 0 38.20 53.26 10.68 o 10 12 0 761.99 799.72 28.95 o 1 13 0 18029.00 19379.72 336.39 o 2 13 0 5399.44 5288.98 95.11 o 3 13 0 491.11 515.88 12.07 o 4 13 0 7784.24 7567.75 171.33 o 5 13 0 11638.88 11450.50 327.75 o 6 13 0 11.55 17.05 5.06 o 7 13 0 2361.58 2308.96 53.58 o 8 13 0 2866.19 2885.54 64.25 o 9 13 0 1.60 -3.30 8.04 o 10 13 0 2074.97 2065.95 59.92 o 0 14 0 1281.94 1151.46 36.68 o 1 14 0 791.23 895.45 20.97 o 2 14 0 2.12 2.43 3.99 o 3 14 0 36395.16 36187.83 559.62 o 4 14 0 272.90 232.85 14.48 o 5 14 0 4014.79 3786.62 112.45 o 6 14 0 347.54 414.09 16.51 o 7 14 0 497.26 508.83 18.25 o 8 14 0 31.12 52.78 8.01 o 9 14 0 9208.17 9246.51 233.78 o 10 14 0 430.24 431.72 22.13 o 1 15 0 2439.07 2637.19 50.91 o 2 15 0 8374.33 8838.12 156.65 o 3 15 0 28.83 32.27 4.51 o 4 15 0 8431.06 8425.06 170.86 o 5 15 0 611.10 588.25 23.89 o 6 15 0 21.96 28.88 7.83 o 7 15 0 1411.82 1434.02 36.64 o 8 15 0 3846.44 3844.86 130.44 o 9 15 0 94.49 98.84 12.81 o 0 16 0 20852.34 22791.74 560.14 o 1 16 0 7443.16 7850.45 140.35 o 2 16 0 3480.06 3499.62 65.78 o 3 16 0 727.77 782.09 23.12 o 4 16 0 3958.05 4027.08 108.01 o 5 16 0 5270.87 5336.41 113.62 o 6 16 0 5191.33 5312.94 113.47 o 7 16 0 3367.81 3385.86 75.71 o 8 16 0 691.90 658.96 26.09 o 9 16 0 1415.67 1465.65 47.55 o 1 17 0 17086.26 17333.07 303.02 o 2 17 0 1055.38 1114.58 25.72 o 3 17 0 57.48 57.09 8.16 o 4 17 0 1123.16 1004.55 28.74 o 5 17 0 10172.71 10650.76 219.31 o 6 17 0 71.53 66.38 9.63 o 7 17 0 4715.69 4658.22 101.27 o 8 17 0 226.09 243.82 14.66 o 9 17 0 523.47 477.98 24.92 o 0 18 0 7112.95 7383.50 188.24 o 1 18 0 3281.36 3492.43 66.64 o 2 18 0 2311.71 2366.16 47.37 o 3 18 0 1722.03 1699.91 35.66 o 4 18 0 899.86 888.52 26.24 o 5 18 0 776.55 765.36 25.31 o 6 18 0 7648.47 7507.45 157.95 o 7 18 0 73.91 70.75 10.10 o 8 18 0 1762.22 1762.03 45.12 o 9 18 0 1488.52 1492.20 49.40 o 1 19 0 4649.43 4843.23 90.10 o 2 19 0 10119.09 10137.79 180.49 o 3 19 0 30.98 20.02 6.35 o 4 19 0 11792.50 11535.09 323.24 o 5 19 0 461.07 477.07 20.32 o 6 19 0 64.28 73.10 10.38 o 7 19 0 3732.02 3672.32 83.06 o 8 19 0 3734.88 3722.90 129.34 o 9 19 0 0.43 8.61 10.98 o 0 20 0 991.21 932.54 34.25 o 1 20 0 2488.63 2506.99 52.83 o 2 20 0 895.47 928.28 23.89 o 3 20 0 13926.23 13458.37 274.95 o 4 20 0 267.24 276.12 38.52 o 5 20 0 4305.04 4410.10 97.75 o 6 20 0 10.09 26.64 9.54 o 7 20 0 4053.67 4041.70 129.01 o 8 20 0 179.23 179.03 17.58 o 1 21 0 3255.63 3367.37 65.79 o 2 21 0 9226.96 9376.18 168.19 o 3 21 0 272.50 225.21 14.21 o 4 21 0 4219.03 4210.43 114.59 o 5 21 0 579.47 616.86 23.97 o 6 21 0 198.56 186.77 14.75 o 7 21 0 1820.93 1866.05 49.92 o 8 21 0 5677.24 5595.46 170.87 o 0 22 0 2613.14 2737.64 90.39 o 1 22 0 23.91 39.62 7.68 o 2 22 0 4658.80 4850.86 91.43 o 3 22 0 6139.55 5991.02 128.28 o 4 22 0 6063.01 6113.84 161.26 o 5 22 0 54.69 81.23 11.95 o 6 22 0 954.90 880.81 30.13 o 7 22 0 114.86 107.58 12.90 o 8 22 0 2195.90 2142.87 67.56 o 1 23 0 9144.34 9041.03 163.33 o 2 23 0 0.12 0.48 8.16 o 3 23 0 55.22 53.02 9.81 o 4 23 0 1.13 0.69 12.59 o 5 23 0 6419.67 6377.72 138.27 o 6 23 0 104.45 98.71 13.42 o 7 23 0 6508.93 6404.68 139.44 o 0 24 0 20737.66 20829.68 516.99 o 1 24 0 32.75 66.16 8.96 o 2 24 0 991.54 974.89 30.62 o 3 24 0 2693.56 2629.63 78.19 o 4 24 0 935.87 935.42 37.65 o 5 24 0 770.64 710.49 27.79 o 6 24 0 8813.22 8855.67 188.33 o 7 24 0 163.32 149.98 15.03 o 1 25 0 990.65 1054.68 27.91 o 2 25 0 2113.03 2189.01 54.61 o 3 25 0 81.61 80.85 14.77 o 4 25 0 5587.49 5218.61 282.61 o 5 25 0 2134.53 2032.69 54.26 o 6 25 0 23.14 34.13 11.98 o 7 25 0 21.66 31.03 12.89 o 0 26 0 1.18 101.05 17.54 o 1 26 0 3075.78 2982.52 70.60 o 2 26 0 53.60 32.09 10.10 o 3 26 0 7808.46 8070.36 210.88 o 4 26 0 2.48 -10.93 12.27 o 5 26 0 2445.37 2384.27 61.43 o 6 26 0 0.42 -10.17 10.17 o 1 27 0 2066.09 2043.55 52.54 o 2 27 0 3848.92 3859.77 88.65 o 3 27 0 148.69 212.73 25.17 o 4 27 0 3518.29 3528.64 84.23 o 5 27 0 2000.19 1991.21 58.15 o 6 27 0 13.56 23.69 11.64 o 0 28 0 16156.14 15646.68 394.28 o 1 28 0 11.92 8.00 9.67 o 2 28 0 108.04 131.79 16.93 o 3 28 0 741.49 688.87 34.47 o 4 28 0 674.08 701.61 29.68 o 5 28 0 3.91 12.33 11.78 o 1 29 0 4419.64 4289.85 98.06 o 2 29 0 14.95 20.85 13.56 o 3 29 0 100.38 106.45 17.26 o 4 29 0 9.24 7.43 11.68 o 5 29 0 4000.22 3923.81 164.76 o 0 30 0 3121.60 3154.15 131.20 o 1 30 0 139.59 134.52 14.60 o 2 30 0 2103.02 2076.02 67.96 o 3 30 0 3513.08 3375.39 100.31 o 4 30 0 1439.33 1441.12 45.27 o 1 31 0 614.16 599.56 46.53 o 2 31 0 4328.83 4076.60 117.04 o 3 31 0 32.92 43.98 15.94 o 0 32 0 761.05 768.90 51.87 o 1 32 0 1760.82 1647.63 81.62 o -5 0 1 65435.60 62952.57 2186.93 o -3 0 1 1706.74 1548.47 58.74 o 3 0 1 12611.69 13170.39 456.91 o 5 0 1 9331.68 8904.09 308.93 o -11 1 1 262.38 248.67 15.26 o -10 1 1 2901.58 2715.54 96.87 o -9 1 1 2655.83 2581.50 113.27 o -5 1 1 665.24 620.60 19.42 o -4 1 1 6481.94 5788.19 144.01 o -3 1 1 17022.49 16094.18 562.18 o -2 1 1 2649.45 2811.42 40.06 o -1 1 1 11575.27 11662.43 128.56 o 1 1 1 2871.17 2941.90 38.47 o 3 1 1 2141.86 2096.16 73.99 o 4 1 1 7361.01 7545.12 185.01 o 5 1 1 6949.53 6530.27 227.31 o 6 1 1 7278.94 6649.27 231.89 o 7 1 1 413.34 351.65 16.78 o 9 1 1 436.62 422.59 19.07 o 10 1 1 617.99 585.06 25.93 o -11 2 1 2080.68 2027.50 75.52 o -10 2 1 2377.89 2345.59 84.67 o -9 2 1 10.18 11.82 3.78 o -8 2 1 8270.63 8279.95 202.54 o -7 2 1 151.81 151.13 4.84 o -5 2 1 3126.66 2863.18 73.62 o -4 2 1 21932.18 22425.37 643.47 o -3 2 1 1.07 0.89 1.93 o -2 2 1 21721.47 21759.75 266.64 o -1 2 1 10110.81 10229.46 113.20 o 0 2 1 2094.74 2075.76 28.25 o 1 2 1 1659.04 1694.38 24.34 o 2 2 1 3677.62 3562.45 87.38 o 3 2 1 145.03 130.34 4.01 o 4 2 1 19679.97 20244.53 701.77 o 5 2 1 2628.72 2508.06 89.25 o 6 2 1 135.67 102.98 9.15 o 7 2 1 1573.52 1453.06 52.25 o 8 2 1 5241.49 5100.78 125.94 o 9 2 1 161.75 151.80 12.97 o 10 2 1 4428.26 4176.29 148.74 o -11 3 1 864.90 811.61 35.85 o -10 3 1 1255.17 1251.74 48.82 o -9 3 1 7882.06 7559.37 348.60 o -8 3 1 1448.82 1371.84 36.14 o -7 3 1 9276.38 9476.31 231.66 o -6 3 1 1278.88 1313.57 33.71 o -5 3 1 8079.04 7669.10 235.53 o -4 3 1 5111.42 5152.59 90.09 o -3 3 1 15645.48 15472.23 269.36 o -2 3 1 11912.60 12904.30 150.52 o -1 3 1 14046.36 14487.94 179.24 o 0 3 1 1996.56 2013.53 27.47 o 1 3 1 17206.98 16959.63 223.56 o 2 3 1 614.65 578.92 10.00 o 3 3 1 15777.09 15584.24 312.39 o 4 3 1 360.26 295.44 8.89 o 5 3 1 5519.51 5613.33 112.59 o 6 3 1 915.97 934.80 20.38 o 7 3 1 2378.63 2440.46 61.48 o 8 3 1 1125.82 1051.08 28.82 o 9 3 1 8295.77 8003.99 279.95 o 10 3 1 153.58 160.95 14.49 o -11 4 1 3488.24 3425.70 125.10 o -10 4 1 4841.42 4640.83 165.53 o -9 4 1 65.84 66.36 9.15 o -8 4 1 7413.06 7248.92 237.23 o -7 4 1 611.42 671.30 19.68 o -6 4 1 98.49 94.74 5.93 o -5 4 1 5175.24 5198.84 112.96 o -4 4 1 22426.22 22409.55 389.12 o -3 4 1 295.42 246.26 5.22 o -2 4 1 23704.28 23391.44 271.34 o -1 4 1 2735.14 2920.51 38.96 o 0 4 1 2394.16 2315.43 33.12 o 1 4 1 7965.06 8289.45 108.93 o 2 4 1 7860.36 7689.22 108.52 o 3 4 1 204.50 315.06 8.79 o 4 4 1 16426.67 16123.65 322.37 o 5 4 1 3539.04 3623.79 89.80 o 6 4 1 989.97 919.04 21.42 o 7 4 1 2752.33 2773.07 102.60 o 8 4 1 6113.50 5912.34 147.60 o 9 4 1 2.24 22.88 9.15 o 10 4 1 2923.36 2710.20 101.45 o -11 5 1 186.96 195.28 17.54 o -10 5 1 203.48 191.46 16.02 o -9 5 1 3331.57 3291.45 119.00 o -8 5 1 1783.85 1799.83 101.45 o -7 5 1 29.89 43.54 11.82 o -6 5 1 18822.94 19091.91 465.21 o -5 5 1 1479.19 1471.97 30.94 o -4 5 1 5892.88 6367.53 90.51 o -3 5 1 9321.00 9375.23 115.02 o -2 5 1 219.58 284.64 6.04 o -1 5 1 5.65 9.96 1.93 o 0 5 1 34705.93 36264.11 516.78 o 1 5 1 22.82 64.71 3.95 o 2 5 1 12580.72 12887.37 183.26 o 3 5 1 13684.17 14602.77 226.71 o 4 5 1 792.72 771.32 18.05 o 5 5 1 22.80 16.13 3.21 o 6 5 1 16208.56 16468.32 353.20 o 7 5 1 661.60 627.50 29.75 o 8 5 1 2915.13 2955.06 108.32 o 9 5 1 1588.51 1553.05 61.79 o 10 5 1 181.65 193.75 17.54 o -11 6 1 2415.94 2372.29 91.54 o -10 6 1 186.24 194.09 9.58 o -9 6 1 10.59 28.99 9.15 o -8 6 1 1337.51 1265.45 61.79 o -7 6 1 11630.60 11692.80 249.00 o -6 6 1 90.89 84.90 3.54 o -5 6 1 6749.99 6718.12 104.92 o -4 6 1 1399.06 1660.32 27.53 o -3 6 1 11506.39 13043.75 185.64 o -2 6 1 5978.35 6224.84 81.84 o -1 6 1 19416.20 19431.87 266.99 o 0 6 1 85.29 75.19 3.89 o 1 6 1 20588.42 21188.61 261.79 o 2 6 1 383.14 427.77 10.06 o 3 6 1 9131.62 10415.75 161.42 o 4 6 1 1256.38 1196.89 20.10 o 5 6 1 10835.77 10979.90 169.81 o 6 6 1 718.25 656.35 20.72 o 7 6 1 9173.06 8845.44 348.22 o 8 6 1 48.27 59.50 11.44 o 9 6 1 605.00 612.52 32.04 o 10 6 1 189.19 218.16 19.83 o -11 7 1 316.06 309.04 13.05 o -10 7 1 1372.19 1383.79 38.66 o -9 7 1 4183.48 4113.46 84.38 o -8 7 1 2521.02 2547.22 53.40 o -7 7 1 2345.30 2413.39 43.92 o -6 7 1 2577.48 2627.10 42.75 o -5 7 1 1690.18 1911.57 31.70 o -4 7 1 3694.50 3523.82 56.35 o -3 7 1 23374.48 24121.74 377.08 o -2 7 1 2834.02 2397.18 49.03 o -1 7 1 69.20 41.97 4.04 o 0 7 1 12511.81 12565.27 164.58 o 1 7 1 1173.64 1286.79 17.42 o 2 7 1 13389.15 14046.05 184.26 o 3 7 1 15816.30 15419.30 239.12 o 4 7 1 2806.97 2881.07 46.24 o 5 7 1 225.71 242.80 6.23 o 6 7 1 9567.29 9774.14 151.80 o 7 7 1 601.87 593.69 12.97 o 8 7 1 621.61 602.06 15.37 o 9 7 1 4958.61 4877.17 122.89 o 10 7 1 482.98 521.16 19.83 o -11 8 1 234.69 223.67 28.22 o -10 8 1 3389.04 3266.83 84.60 o -9 8 1 28.35 29.19 11.06 o -8 8 1 7960.70 8074.11 163.08 o -7 8 1 1623.73 1574.40 39.44 o -6 8 1 97.38 99.83 4.77 o -5 8 1 1767.30 1795.95 30.33 o -4 8 1 17539.85 16985.03 240.14 o -3 8 1 47.18 44.18 2.76 o -2 8 1 23615.60 24077.68 343.71 o -1 8 1 3714.28 3555.04 45.10 o 0 8 1 6227.97 6415.59 117.20 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