data_3500023 _cell_angle_alpha 90.000 _cell_angle_beta 97.488 _cell_angle_gamma 90.000 _cell_length_a 14.7968 _cell_length_b 11.8592 _cell_length_c 9.4389 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7000 _[local]_cod_data_source_file mn2149.fcf _[local]_cod_data_source_block mn2149 _shelx_title ' mn2149 in C2/c 3CdSO4.8H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 681.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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' 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 14465.34 14826.42 161.21 o 4 0 0 27338.91 26888.53 293.07 o 6 0 0 33384.86 27917.10 760.58 o 8 0 0 79409.38 81483.31 876.37 o 10 0 0 1337.92 1424.85 34.93 o 12 0 0 65611.58 66202.20 858.16 o 14 0 0 48217.93 48007.40 646.47 o 16 0 0 12043.43 11531.03 279.89 o 18 0 0 12303.52 12148.71 302.53 o 20 0 0 18308.63 17997.59 521.72 o 1 1 0 37.16 54.73 6.89 o 3 1 0 72414.79 72376.73 554.67 o 5 1 0 14243.27 15087.89 121.96 o 7 1 0 2818.08 2753.64 32.79 o 9 1 0 82012.27 84504.40 642.12 o 11 1 0 15879.40 15757.17 152.32 o 13 1 0 16101.87 16148.86 177.18 o 15 1 0 18591.12 17980.80 517.88 o 17 1 0 21752.56 21148.65 315.24 o 19 1 0 5489.36 5546.38 133.38 o 0 2 0 112815.78 109740.35 2303.12 o 2 2 0 14930.96 14900.04 117.04 o 4 2 0 29160.42 29357.76 226.65 o 6 2 0 88061.35 88411.75 665.97 o 8 2 0 22766.52 22738.25 186.13 o 10 2 0 3.76 30.70 15.53 o 12 2 0 16352.54 16394.85 161.28 o 14 2 0 21129.75 20766.08 221.53 o 16 2 0 1644.72 1622.67 62.57 o 18 2 0 7250.19 7315.13 154.13 o 20 2 0 4979.85 5111.53 130.64 o 1 3 0 395.69 437.15 13.91 o 3 3 0 166.64 225.92 13.47 o 5 3 0 10015.72 9896.55 87.00 o 7 3 0 2466.93 2401.60 35.81 o 9 3 0 1089.23 1124.13 21.00 o 11 3 0 542.04 555.45 20.19 o 13 3 0 2957.07 3052.15 57.30 o 15 3 0 213.92 199.53 22.97 o 17 3 0 1.78 121.63 70.84 o 19 3 0 6166.92 6060.98 140.98 o 0 4 0 74196.35 69750.01 2945.40 o 2 4 0 75362.17 74842.51 935.98 o 4 4 0 21677.83 19821.62 160.98 o 6 4 0 15966.73 15728.35 133.73 o 8 4 0 30.50 73.13 10.36 o 10 4 0 69382.18 69686.82 582.38 o 12 4 0 375.25 594.10 48.35 o 14 4 0 9265.20 8801.90 119.74 o 16 4 0 10113.40 9859.84 150.96 o 18 4 0 464.50 421.93 44.34 o 20 4 0 1476.79 1461.07 68.32 o 1 5 0 18638.79 18775.69 220.98 o 3 5 0 86049.34 84132.87 720.64 o 5 5 0 1204.83 1335.84 25.31 o 7 5 0 5228.51 5360.88 58.60 o 9 5 0 42855.22 43768.38 377.12 o 11 5 0 731.09 802.25 25.22 o 13 5 0 19094.29 19446.62 258.62 o 15 5 0 28163.21 28016.65 330.62 o 17 5 0 23229.85 23132.98 345.93 o 19 5 0 18100.60 18061.78 290.87 o 0 6 0 204773.92 199534.70 10149.19 o 2 6 0 192.39 155.03 9.64 o 4 6 0 26725.43 26842.59 218.87 o 6 6 0 23938.16 23633.93 210.76 o 8 6 0 1974.51 2011.37 32.60 o 10 6 0 16264.40 16428.13 163.83 o 12 6 0 20766.86 20502.07 303.29 o 14 6 0 10725.29 10749.54 141.11 o 16 6 0 17856.03 17858.05 236.18 o 18 6 0 300.37 362.97 39.83 o 1 7 0 495.85 543.91 20.30 o 3 7 0 59592.92 57723.65 646.31 o 5 7 0 4728.72 4722.79 54.85 o 7 7 0 234.03 319.34 20.90 o 9 7 0 33729.47 34052.82 304.95 o 11 7 0 28577.46 28894.86 269.06 o 13 7 0 0.76 125.95 43.56 o 15 7 0 8679.80 8617.74 125.02 o 17 7 0 11430.74 10837.50 168.49 o 19 7 0 1743.08 1855.02 88.69 o 0 8 0 614.37 605.69 36.43 o 2 8 0 16653.54 16808.48 191.94 o 4 8 0 22321.35 21964.83 242.41 o 6 8 0 6209.23 5937.89 73.89 o 8 8 0 8.58 79.78 21.53 o 10 8 0 5205.03 5132.89 73.15 o 12 8 0 9395.59 9367.46 123.17 o 14 8 0 1277.59 1332.79 48.76 o 16 8 0 193.21 203.60 30.48 o 18 8 0 1098.39 1105.29 70.39 o 1 9 0 11171.05 11135.59 128.88 o 3 9 0 3670.74 3826.66 62.24 o 5 9 0 31741.48 31481.80 417.52 o 7 9 0 39369.51 38898.94 365.28 o 9 9 0 914.18 870.43 30.98 o 11 9 0 14602.54 14407.86 169.64 o 13 9 0 31956.71 32635.59 373.67 o 15 9 0 2008.84 2110.86 70.52 o 17 9 0 909.08 892.72 56.69 o 0 10 0 20870.96 20633.78 302.76 o 2 10 0 16473.69 16351.22 178.42 o 4 10 0 55096.73 53430.48 549.24 o 6 10 0 5140.87 5091.22 78.95 o 8 10 0 1570.19 1573.00 47.60 o 10 10 0 40487.76 40669.36 432.00 o 12 10 0 1712.60 1752.15 63.74 o 14 10 0 1079.23 1148.30 63.53 o 16 10 0 18201.72 17307.73 301.81 o 1 11 0 39898.75 39795.68 349.20 o 3 11 0 8577.11 8492.76 113.55 o 5 11 0 8579.79 8641.26 114.76 o 7 11 0 53318.32 51937.31 1010.52 o 9 11 0 1113.63 1117.28 42.61 o 11 11 0 722.55 748.69 49.12 o 13 11 0 34860.70 34191.29 442.36 o 15 11 0 215.90 277.92 36.35 o 0 12 0 5399.66 5318.59 121.06 o 2 12 0 1549.54 1732.95 46.51 o 4 12 0 4552.02 4633.90 79.94 o 6 12 0 2995.67 3005.93 71.04 o 8 12 0 4354.31 4208.77 86.80 o 10 12 0 7962.55 7696.87 127.38 o 12 12 0 8071.67 7884.39 156.30 o 14 12 0 775.65 856.35 58.30 o 1 13 0 11090.36 10933.79 142.52 o 3 13 0 1430.33 1547.60 66.13 o 5 13 0 178.98 214.55 22.77 o 7 13 0 2327.12 2329.84 64.96 o 9 13 0 3260.80 3274.39 79.32 o 11 13 0 914.59 928.06 59.80 o 13 13 0 2872.82 2886.24 93.08 o 0 14 0 2085.26 2128.08 84.11 o 2 14 0 2345.53 2404.68 59.52 o 4 14 0 16937.58 17062.76 205.74 o 6 14 0 262.69 383.25 35.79 o 8 14 0 5.06 32.36 25.26 o 10 14 0 5467.04 5300.07 127.17 o 1 15 0 3133.24 3126.63 70.55 o 3 15 0 7526.51 7544.93 117.56 o 5 15 0 1446.08 1509.30 55.91 o 7 15 0 16522.20 16558.63 225.66 o 9 15 0 7042.38 6938.28 150.88 o 0 16 0 754.40 770.85 59.94 o 2 16 0 10513.94 10711.18 167.65 o 4 16 0 21313.69 21457.35 348.14 o 6 16 0 1141.44 1244.78 55.70 o -21 1 1 5521.61 5435.84 137.96 o -19 1 1 97.04 137.77 29.29 o -17 1 1 2.61 24.96 22.39 o -15 1 1 11670.31 11250.17 140.21 o -13 1 1 39.74 71.00 13.00 o -11 1 1 39.73 37.09 8.26 o -9 1 1 30161.04 29258.03 235.37 o -7 1 1 3951.48 4056.30 44.36 o -5 1 1 39272.30 39348.05 324.99 o -3 1 1 48319.36 49113.86 370.12 o -1 1 1 55384.79 54165.41 688.83 o 1 1 1 45198.24 45368.42 367.01 o 3 1 1 1398.98 1314.52 16.46 o 5 1 1 43386.02 41536.92 317.90 o 7 1 1 607.53 483.97 14.22 o 9 1 1 8532.98 8794.34 83.77 o 11 1 1 29144.61 28420.42 234.84 o 13 1 1 492.14 561.88 29.96 o 15 1 1 714.40 759.10 59.44 o 17 1 1 4398.80 4287.69 109.42 o 19 1 1 1102.73 1039.33 63.57 o -20 2 1 52.68 74.41 25.87 o -18 2 1 53488.85 56744.45 1641.57 o -16 2 1 1100.44 1222.05 60.11 o -14 2 1 16245.57 16303.82 182.92 o -12 2 1 26948.37 27382.05 249.66 o -10 2 1 37725.20 38438.79 331.50 o -8 2 1 41383.71 43459.79 343.46 o -6 2 1 65611.84 67415.51 550.19 o -4 2 1 62942.12 62051.72 469.49 o -2 2 1 4496.75 4381.15 40.48 o 0 2 1 13174.40 12627.34 100.61 o 2 2 1 51649.12 50930.24 608.28 o 4 2 1 1018.20 864.18 14.66 o 6 2 1 22204.66 22524.69 180.89 o 8 2 1 130099.38 135189.09 1018.51 o 10 2 1 11872.81 11696.06 108.03 o 12 2 1 368.54 459.14 19.18 o 14 2 1 42662.07 43597.91 473.11 o 16 2 1 146.46 220.97 35.45 o 18 2 1 7907.65 7744.85 160.65 o 20 2 1 29205.99 29142.85 586.56 o -19 3 1 96.14 107.72 26.89 o -17 3 1 917.14 942.67 42.41 o -15 3 1 57538.96 57312.75 543.47 o -13 3 1 4111.47 4198.75 62.33 o -11 3 1 1679.41 1748.33 34.87 o -9 3 1 85673.85 85749.05 707.25 o -7 3 1 17513.77 17473.65 159.74 o -5 3 1 32992.27 33227.15 258.80 o -3 3 1 174869.75 172122.98 1750.34 o -1 3 1 168494.69 159303.72 3568.20 o 1 3 1 80503.73 77464.12 1278.49 o 3 3 1 60.82 45.87 6.28 o 5 3 1 150877.12 148096.72 1718.21 o 7 3 1 1546.49 1670.35 25.59 o 9 3 1 2088.37 2167.28 32.17 o 11 3 1 87580.62 87837.90 726.86 o 13 3 1 1674.65 1691.12 41.47 o 15 3 1 1900.76 1822.65 64.11 o 17 3 1 24195.52 23799.86 347.63 o 19 3 1 8963.83 8736.38 177.43 o -20 4 1 746.90 801.14 58.68 o -18 4 1 27209.22 27261.71 437.13 o -16 4 1 1539.87 1567.67 52.40 o -14 4 1 1905.76 1849.89 45.24 o -12 4 1 24313.32 25031.26 234.31 o -10 4 1 10236.65 10582.79 112.55 o -8 4 1 6556.04 6673.17 76.16 o -6 4 1 106006.55 111247.48 876.49 o -4 4 1 59928.45 60650.31 493.43 o -2 4 1 98.93 149.93 9.98 o 0 4 1 2839.87 2499.54 34.10 o 2 4 1 99193.20 94613.93 1887.60 o 4 4 1 921.21 1262.90 20.41 o 6 4 1 44026.53 46162.83 358.65 o 8 4 1 119118.12 120503.63 910.79 o 10 4 1 629.78 606.37 27.08 o 12 4 1 1.46 24.69 15.24 o 14 4 1 25855.80 25644.09 271.16 o 16 4 1 7624.89 7725.36 262.28 o 18 4 1 419.02 480.70 44.46 o 20 4 1 18148.03 17741.73 293.33 o -19 5 1 1606.58 1724.77 71.57 o -17 5 1 4127.51 4055.31 114.62 o -15 5 1 15532.01 15638.11 208.33 o -13 5 1 26133.03 26168.17 248.66 o -11 5 1 1693.56 1723.35 36.83 o -9 5 1 23164.38 23064.38 213.04 o -7 5 1 14326.07 14070.69 125.54 o -5 5 1 16194.18 16318.12 138.84 o -3 5 1 26920.90 26929.02 215.31 o -1 5 1 21208.15 20589.17 192.35 o 1 5 1 19979.85 18415.69 161.97 o 3 5 1 1275.54 974.25 39.55 o 5 5 1 32817.60 33023.77 262.47 o 7 5 1 1041.70 993.07 21.07 o 9 5 1 23697.31 23431.21 198.68 o 11 5 1 7471.51 7324.65 88.26 o 13 5 1 3764.08 3646.01 67.24 o 15 5 1 4694.32 4657.31 82.44 o 17 5 1 17392.37 17137.58 272.70 o 19 5 1 5910.83 5815.12 138.42 o -18 6 1 5178.45 5083.15 129.07 o -16 6 1 2405.71 2600.51 68.90 o -14 6 1 15541.83 15709.12 192.04 o -12 6 1 2371.46 2433.09 47.15 o -10 6 1 360.68 394.28 20.44 o -8 6 1 26532.14 26865.78 243.50 o -6 6 1 881.55 885.90 19.87 o -4 6 1 314.64 347.49 12.76 o -2 6 1 44243.45 44844.86 441.47 o 0 6 1 24219.33 24021.86 240.33 o 2 6 1 10580.29 10354.19 123.96 o 4 6 1 11534.37 11288.34 109.74 o 6 6 1 5718.50 5862.85 63.70 o 8 6 1 3127.85 3174.24 43.72 o 10 6 1 33487.02 33785.46 302.37 o 12 6 1 4946.85 5152.34 82.68 o 14 6 1 1764.92 1762.74 47.58 o 16 6 1 8616.42 8688.58 167.05 o 18 6 1 15005.62 15032.35 253.14 o -19 7 1 6092.70 6141.96 167.22 o -17 7 1 5304.76 5284.13 106.34 o -15 7 1 5065.02 5106.97 89.76 o -13 7 1 17345.08 17410.00 182.13 o -11 7 1 41570.78 41598.27 370.55 o -9 7 1 3113.06 3136.10 51.39 o -7 7 1 1203.37 1194.84 24.97 o -5 7 1 60447.72 59876.89 585.78 o -3 7 1 2276.83 2169.87 33.57 o -1 7 1 2336.46 2102.05 39.33 o 1 7 1 153899.19 149814.98 3010.14 o 3 7 1 3289.99 2893.13 37.36 o 5 7 1 30370.40 30930.46 252.73 o 7 7 1 24762.21 25191.49 213.09 o 9 7 1 49156.28 48348.96 418.50 o 11 7 1 5687.31 5914.92 89.74 o 13 7 1 3745.75 3793.79 72.07 o 15 7 1 16708.77 15994.29 195.06 o 17 7 1 235.26 278.07 36.37 o -18 8 1 15647.26 15373.85 281.71 o -16 8 1 2130.70 2328.16 75.77 o -14 8 1 23827.73 24354.46 293.44 o -12 8 1 11010.23 10776.49 127.02 o -10 8 1 217.66 268.71 18.72 o -8 8 1 45573.26 45530.04 397.47 o -6 8 1 21643.67 21490.68 195.91 o -4 8 1 6131.12 5923.25 65.49 o -2 8 1 41325.79 40566.56 552.31 o 0 8 1 3200.52 3297.72 46.90 o 2 8 1 22388.77 21712.50 219.86 o 4 8 1 34298.25 34249.87 298.11 o 6 8 1 86.86 136.25 15.32 o 8 8 1 33192.09 32380.09 287.84 o 10 8 1 20432.64 20630.51 218.25 o 12 8 1 10023.51 10215.67 149.32 o 14 8 1 10759.66 10920.48 161.22 o 16 8 1 496.24 514.87 44.48 o 18 8 1 16698.51 16634.63 318.90 o -17 9 1 3220.30 3177.59 163.79 o -15 9 1 11574.72 11306.98 170.52 o -13 9 1 328.19 364.71 26.96 o -11 9 1 24366.85 24075.17 254.19 o -9 9 1 13011.97 13147.27 154.58 o -7 9 1 706.72 893.08 35.19 o -5 9 1 26908.29 26376.28 259.26 o -3 9 1 1227.97 1313.68 34.82 o -1 9 1 8502.82 8457.20 105.68 o 1 9 1 11296.48 11333.73 130.50 o 3 9 1 2192.48 2263.66 45.84 o 5 9 1 12750.02 12960.16 145.33 o 7 9 1 35815.11 34842.06 309.79 o 9 9 1 406.74 457.37 27.77 o 11 9 1 16872.26 16825.22 216.39 o 13 9 1 1340.61 1360.66 49.46 o 15 9 1 12245.97 12311.30 181.73 o 17 9 1 4886.72 4849.49 143.26 o -16 10 1 890.67 905.10 65.96 o -14 10 1 0.43 30.92 20.95 o -12 10 1 2107.61 2121.33 59.67 o -10 10 1 196.49 272.89 55.27 o -8 10 1 730.81 698.17 35.52 o -6 10 1 33065.77 31506.51 382.78 o -4 10 1 2512.63 2443.41 50.53 o -2 10 1 10194.39 10013.39 123.34 o 0 10 1 3332.71 3421.00 61.19 o 2 10 1 42385.10 41689.32 390.52 o 4 10 1 353.37 327.88 22.24 o 6 10 1 37.26 95.32 24.36 o 8 10 1 13669.39 13301.57 172.39 o 10 10 1 1643.85 1580.56 58.84 o 12 10 1 3.01 12.16 17.69 o 14 10 1 3031.79 2958.69 86.29 o 16 10 1 2101.78 2104.54 87.21 o -15 11 1 1746.03 1707.97 88.88 o -13 11 1 7296.76 7260.63 145.75 o -11 11 1 100.09 100.51 22.26 o -9 11 1 164.17 224.82 24.11 o -7 11 1 8431.38 8346.92 127.51 o -5 11 1 13059.25 12911.84 152.88 o -3 11 1 324.98 345.88 24.26 o -1 11 1 3862.11 3719.50 67.44 o 1 11 1 21501.43 21939.21 229.71 o 3 11 1 1880.87 1866.21 45.56 o 5 11 1 360.82 448.87 27.10 o 7 11 1 15.36 96.82 19.81 o 9 11 1 6033.16 6036.75 104.77 o 11 11 1 26.47 70.54 25.60 o 13 11 1 749.18 876.16 55.82 o 15 11 1 4324.92 4135.29 115.27 o -14 12 1 25936.83 25660.42 414.22 o -12 12 1 554.46 523.66 52.96 o -10 12 1 687.71 695.59 41.55 o -8 12 1 30288.84 29835.46 357.68 o -6 12 1 1355.56 1357.46 51.78 o -4 12 1 1762.17 1814.59 47.71 o -2 12 1 32020.18 32303.65 339.10 o 0 12 1 7618.28 7834.34 110.62 o 2 12 1 132.61 191.11 30.61 o 4 12 1 39772.55 39725.07 385.22 o 6 12 1 9458.23 9469.12 126.87 o 8 12 1 11.27 15.23 15.97 o 10 12 1 21686.83 21667.71 307.84 o 12 12 1 11405.20 11471.13 199.51 o 14 12 1 632.22 672.94 52.42 o -13 13 1 5115.58 5079.16 143.85 o -11 13 1 37746.19 37125.95 460.75 o -9 13 1 1817.22 1753.30 58.21 o -7 13 1 130.36 159.18 23.67 o -5 13 1 31573.83 31362.13 353.88 o -3 13 1 0.59 63.82 27.21 o -1 13 1 1355.10 1442.41 44.03 o 1 13 1 40210.02 40754.40 397.92 o 3 13 1 2653.85 2813.85 62.76 o 5 13 1 9681.76 9560.30 131.39 o 7 13 1 20327.13 20204.84 251.85 o 9 13 1 8484.61 8325.20 160.81 o 11 13 1 3454.60 3426.15 99.11 o 13 13 1 7656.74 7393.80 245.29 o -10 14 1 11479.02 11364.83 191.89 o -8 14 1 37574.18 37056.04 460.69 o -6 14 1 1046.97 998.85 63.14 o -4 14 1 2.19 12.66 14.92 o -2 14 1 55931.72 55468.47 525.52 o 0 14 1 5728.97 5739.24 96.07 o 2 14 1 43.46 66.96 25.86 o 4 14 1 45100.81 45410.96 444.03 o 6 14 1 10226.14 10142.66 167.49 o 8 14 1 6695.09 6751.62 143.60 o 10 14 1 14672.37 14546.02 240.32 o -9 15 1 1118.22 1162.09 59.01 o -7 15 1 182.51 228.56 32.00 o -5 15 1 9252.13 9233.81 150.27 o -3 15 1 59.34 73.72 18.68 o -1 15 1 8.42 41.68 16.69 o 1 15 1 3786.94 3770.42 92.33 o 3 15 1 4709.36 4746.72 93.20 o 5 15 1 189.32 230.29 33.16 o 7 15 1 7196.84 7463.05 175.56 o 9 15 1 29.27 40.10 31.69 o -6 16 1 533.50 542.33 44.76 o -4 16 1 4544.19 4579.99 111.32 o -2 16 1 8241.67 8393.29 129.39 o 0 16 1 1507.28 1546.83 51.79 o 2 16 1 827.02 740.50 42.15 o 4 16 1 1701.06 1723.27 60.49 o 6 16 1 5796.48 5828.91 178.24 o -20 0 2 495.82 520.88 65.81 o -18 0 2 5138.57 4860.97 128.28 o -16 0 2 37488.82 38114.08 540.94 o -14 0 2 61.23 71.40 21.27 o -12 0 2 32670.24 32216.95 447.70 o -10 0 2 68964.06 68974.28 750.80 o -8 0 2 5502.96 5541.06 100.23 o -6 0 2 4664.30 5556.82 76.17 o -4 0 2 465006.97 468608.91 10136.62 o -2 0 2 17126.07 16950.90 205.00 o 0 0 2 16385.03 16605.62 213.50 o 2 0 2 290665.56 285897.91 10112.33 o 4 0 2 144725.27 143007.08 1545.27 o 6 0 2 7035.54 6210.41 85.46 o 8 0 2 24438.10 23619.16 272.36 o 10 0 2 159872.34 161917.41 1729.16 o 12 0 2 1027.45 978.57 40.75 o 14 0 2 19775.46 19248.61 397.94 o 16 0 2 49058.34 47405.98 863.26 o 18 0 2 1082.24 1175.65 81.56 o 20 0 2 33.62 28.60 35.62 o -21 1 2 14815.51 14916.30 260.18 o -19 1 2 20826.46 21032.06 323.61 o -17 1 2 13627.04 13491.18 168.76 o -15 1 2 1253.04 1439.39 41.52 o -13 1 2 63275.95 63986.70 592.63 o -11 1 2 790.44 822.87 33.75 o -9 1 2 1419.50 1420.19 27.68 o -7 1 2 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