data_I _shelx_title 'Na2[Cu3Se4O8(OH)8] in P 21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 357.16 _exptl_crystal_F_000 758.00 _reflns_d_resolution_high 0.7111 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.2218 _cell_length_b 8.9863 _cell_length_c 15.7960 _cell_angle_alpha 90.000 _cell_angle_beta 92.071 _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 1 0 0 6389.94 6212.25 68.82 o 2 0 0 47703.49 45957.26 494.19 o 3 0 0 198.37 267.49 39.50 o 4 0 0 19070.62 19528.07 435.99 o 5 0 0 6789.58 6883.13 178.82 o 6 0 0 700.26 552.64 138.20 o 7 0 0 325.72 300.56 55.05 o 1 1 0 1491.85 1418.61 91.95 o 2 1 0 2625.03 2459.86 29.32 o 3 1 0 1153.19 1206.15 50.84 o 4 1 0 9572.10 9654.47 163.44 o 5 1 0 355.11 306.30 42.82 o 6 1 0 2380.52 2547.06 63.89 o 7 1 0 144.81 132.54 33.26 o 0 2 0 22269.58 19710.59 201.36 o 1 2 0 1845.58 1776.12 82.22 o 2 2 0 83.45 121.38 16.08 o 3 2 0 9427.48 9375.77 100.11 o 4 2 0 4479.80 4506.65 66.01 o 5 2 0 143.82 140.66 20.76 o 6 2 0 129.77 127.28 14.21 o 7 2 0 1071.99 1217.93 62.19 o 1 3 0 91608.65 82923.98 902.24 o 2 3 0 3800.57 4192.67 54.99 o 3 3 0 21819.40 22759.80 219.20 o 4 3 0 78.78 72.68 18.85 o 5 3 0 576.97 604.95 28.22 o 6 3 0 952.14 950.46 81.61 o 7 3 0 919.08 566.04 95.11 o 0 4 0 6479.08 5729.33 113.56 o 1 4 0 13887.77 13254.11 126.30 o 2 4 0 1206.95 1231.99 34.33 o 3 4 0 2743.68 2929.65 95.33 o 4 4 0 1045.59 998.07 30.67 o 5 4 0 8293.73 8539.25 135.36 o 6 4 0 744.73 767.85 45.06 o 1 5 0 10454.48 10040.18 113.15 o 2 5 0 383.15 392.08 28.62 o 3 5 0 927.74 947.45 61.04 o 4 5 0 553.93 530.97 39.62 o 5 5 0 91.35 96.99 10.54 o 6 5 0 54.04 44.72 6.94 o 0 6 0 4656.20 4565.83 116.65 o 1 6 0 1146.87 1225.90 79.37 o 2 6 0 5273.24 5283.71 86.26 o 3 6 0 20.24 29.27 7.33 o 4 6 0 113.49 123.72 10.19 o 5 6 0 1249.54 1272.31 33.64 o 6 6 0 148.53 114.24 21.88 o 1 7 0 4642.33 4642.07 198.55 o 2 7 0 1092.23 1079.12 62.24 o 3 7 0 1110.84 974.06 71.30 o 4 7 0 2624.01 2629.92 127.44 o 5 7 0 478.09 353.24 49.30 o 6 7 0 981.20 1028.42 118.27 o 0 8 0 3668.88 3574.40 113.59 o 1 8 0 122.91 150.41 14.51 o 2 8 0 5740.18 6108.90 136.61 o 3 8 0 7.25 27.50 6.08 o 4 8 0 29.71 49.09 9.35 o 5 8 0 425.72 302.58 48.41 o 1 9 0 1181.76 1218.70 122.80 o 2 9 0 1981.74 1918.66 236.95 o 3 9 0 136.98 172.87 38.63 o 4 9 0 3710.30 3683.71 174.06 o 5 9 0 0.72 0.90 6.87 o 0 10 0 0.47 0.00 20.34 o 1 10 0 236.78 238.63 24.83 o 2 10 0 1649.35 1647.00 173.84 o 3 10 0 59.44 58.23 15.44 o 4 10 0 22.49 26.28 10.41 o 1 11 0 1954.26 2238.86 113.73 o 2 11 0 6.81 20.67 11.74 o 3 11 0 291.82 272.64 50.62 o 0 12 0 922.41 922.79 166.94 o 1 12 0 71.14 48.72 20.10 o 2 12 0 2244.43 2652.93 211.03 o -7 1 1 21.13 20.02 6.53 o -6 1 1 4887.37 5078.55 178.46 o -5 1 1 354.20 383.05 46.32 o -4 1 1 21509.15 22378.23 288.25 o -3 1 1 2128.09 2073.48 46.53 o -2 1 1 986.68 1138.52 47.02 o -1 1 1 431.52 418.28 18.04 o 0 1 1 216.58 195.52 11.29 o 1 1 1 14372.91 12703.57 189.26 o 2 1 1 14216.35 12465.68 127.67 o 3 1 1 648.01 746.30 46.56 o 4 1 1 16547.82 17266.83 387.14 o 5 1 1 2131.89 2167.66 69.75 o 6 1 1 6121.92 6644.11 130.16 o 7 1 1 6.86 17.06 3.49 o -7 2 1 483.28 435.17 72.62 o -6 2 1 567.32 528.30 28.97 o -5 2 1 2054.95 2155.27 42.80 o -4 2 1 3092.86 3155.46 61.47 o -3 2 1 1683.04 1781.94 38.12 o -2 2 1 72.99 159.78 13.77 o -1 2 1 1194.79 1256.07 60.25 o 0 2 1 6866.97 6907.02 82.10 o 1 2 1 158.91 149.05 13.15 o 2 2 1 792.63 898.10 43.79 o 3 2 1 3500.59 3589.00 54.60 o 4 2 1 1961.44 1953.63 101.61 o 5 2 1 1735.37 1872.37 56.06 o 6 2 1 1134.22 1193.54 31.49 o 7 2 1 1312.31 1236.70 69.46 o -7 3 1 111.28 81.40 17.22 o -6 3 1 190.48 135.84 31.02 o -5 3 1 3379.50 3430.18 66.50 o -4 3 1 8251.20 8091.65 191.39 o -3 3 1 335.43 374.75 27.67 o -2 3 1 1176.34 1177.44 146.71 o -1 3 1 30.29 24.47 4.39 o 0 3 1 22320.96 20564.33 244.32 o 1 3 1 2819.92 2268.21 42.90 o 2 3 1 17.34 39.61 3.76 o 3 3 1 298.44 355.63 28.92 o 4 3 1 774.32 757.78 40.17 o 5 3 1 2567.03 2611.80 67.01 o 6 3 1 1726.98 1803.68 52.98 o 7 3 1 137.11 158.81 26.15 o -6 4 1 203.11 130.18 25.35 o -5 4 1 11144.34 11547.60 216.49 o -4 4 1 1202.50 1185.12 26.32 o -3 4 1 10900.84 11169.73 153.95 o -2 4 1 2463.65 2437.84 60.00 o -1 4 1 81.33 106.88 19.37 o 0 4 1 85.39 108.19 9.26 o 1 4 1 8323.73 7732.74 92.40 o 2 4 1 4642.12 4662.05 98.10 o 3 4 1 23320.86 22652.29 287.53 o 4 4 1 151.07 134.19 25.16 o 5 4 1 7980.27 8091.08 133.41 o 6 4 1 385.63 366.75 64.85 o -6 5 1 8.35 17.71 3.56 o -5 5 1 905.72 948.41 41.24 o -4 5 1 660.48 602.98 49.92 o -3 5 1 16570.86 16664.38 233.46 o -2 5 1 1795.88 1797.51 156.10 o -1 5 1 4019.33 3801.42 59.92 o 0 5 1 623.31 726.96 43.64 o 1 5 1 13623.56 12726.65 341.06 o 2 5 1 12722.69 12863.51 251.21 o 3 5 1 5.16 17.64 5.83 o 4 5 1 77.47 73.06 6.72 o 5 5 1 563.64 584.02 14.15 o 6 5 1 918.49 873.93 74.50 o -6 6 1 1731.65 1692.59 46.76 o -5 6 1 2164.98 2235.53 46.68 o -4 6 1 1616.11 1614.46 50.88 o -3 6 1 8418.60 8364.20 103.91 o -2 6 1 749.84 802.50 65.85 o -1 6 1 4228.15 4077.98 76.37 o 0 6 1 90.65 126.39 9.27 o 1 6 1 5830.38 5852.83 114.35 o 2 6 1 1583.09 1636.88 178.37 o 3 6 1 257.82 272.97 35.43 o 4 6 1 2629.50 2665.48 71.54 o 5 6 1 444.28 487.62 38.39 o 6 6 1 2406.86 2453.03 122.18 o -6 7 1 6210.82 6013.34 418.02 o -5 7 1 2106.78 2133.06 58.26 o -4 7 1 1356.35 1413.45 38.20 o -3 7 1 42.53 36.16 6.18 o -2 7 1 1041.52 1068.78 74.64 o -1 7 1 2143.79 2267.73 118.06 o 0 7 1 5711.13 5774.25 128.74 o 1 7 1 2121.53 2066.01 62.83 o 2 7 1 2831.47 3081.56 177.94 o 3 7 1 235.38 237.25 29.35 o 4 7 1 10964.12 11198.83 120.90 o 5 7 1 2506.91 2516.21 81.78 o 6 7 1 261.51 310.92 73.17 o -5 8 1 1543.88 1268.97 86.95 o -4 8 1 4406.47 4404.79 187.19 o -3 8 1 73.69 96.34 9.18 o -2 8 1 9968.50 10053.86 275.25 o -1 8 1 612.81 697.07 70.49 o 0 8 1 15075.57 14822.69 218.24 o 1 8 1 2074.87 2204.48 216.93 o 2 8 1 3320.78 3484.66 86.63 o 3 8 1 4883.58 4955.39 127.93 o 4 8 1 64.24 44.38 32.13 o 5 8 1 3118.73 2958.31 109.51 o -5 9 1 439.60 299.94 69.08 o -4 9 1 300.04 228.99 34.11 o -3 9 1 3495.48 3613.32 199.84 o -2 9 1 4475.62 4631.67 121.16 o -1 9 1 213.15 233.39 21.84 o 0 9 1 167.51 210.72 17.54 o 1 9 1 1506.61 1515.46 122.56 o 2 9 1 1157.02 1214.90 139.94 o 3 9 1 3956.25 4063.79 102.16 o 4 9 1 98.39 115.42 17.54 o 5 9 1 428.86 411.66 95.50 o -4 10 1 68.39 35.90 41.59 o -3 10 1 6.64 17.05 12.17 o -2 10 1 40.51 38.25 9.39 o -1 10 1 1483.57 1557.51 138.61 o 0 10 1 818.41 803.77 72.78 o 1 10 1 1354.63 1338.46 128.86 o 2 10 1 1230.90 1162.34 162.28 o 3 10 1 1700.27 1680.65 100.22 o 4 10 1 989.45 701.97 156.89 o -3 11 1 1655.93 1035.15 312.20 o -2 11 1 255.96 230.85 76.16 o -1 11 1 5686.52 5958.43 491.76 o 0 11 1 1454.28 1354.40 162.80 o 1 11 1 1169.89 1124.89 156.75 o 2 11 1 652.37 532.01 153.43 o 3 11 1 906.87 594.33 207.49 o -2 12 1 1461.35 991.85 305.44 o -1 12 1 3.87 4.57 12.46 o 0 12 1 1044.75 955.87 185.67 o 1 12 1 138.90 171.84 34.01 o 2 12 1 85.67 66.99 34.00 o -7 0 2 887.18 696.35 213.61 o -6 0 2 4706.85 5168.46 157.52 o -5 0 2 265.53 255.40 58.35 o -4 0 2 5527.79 5927.66 110.64 o -3 0 2 816.04 933.54 66.36 o -2 0 2 38155.89 36336.18 366.01 o -1 0 2 2482.12 2615.44 37.36 o 0 0 2 1293.01 1394.79 64.37 o 1 0 2 5627.84 4707.34 51.86 o 2 0 2 22.59 26.87 4.13 o 3 0 2 1089.32 1108.27 42.43 o 4 0 2 15106.90 15681.57 350.90 o 5 0 2 88.57 69.39 13.76 o 6 0 2 1097.34 1229.00 77.86 o 7 0 2 733.19 648.44 88.03 o -7 1 2 1581.00 1722.27 150.99 o -6 1 2 32.11 41.79 7.19 o -5 1 2 2378.91 2363.26 67.97 o -4 1 2 4761.77 4922.32 78.26 o -3 1 2 1718.41 1856.70 37.99 o -2 1 2 19323.26 19432.03 145.95 o -1 1 2 1209.02 1258.12 42.51 o 0 1 2 20569.73 19480.49 138.68 o 1 1 2 11531.17 10575.05 175.38 o 2 1 2 369.02 276.31 17.61 o 3 1 2 5789.43 6134.75 82.50 o 4 1 2 406.19 437.11 46.18 o 5 1 2 1235.29 1227.69 27.56 o 6 1 2 1077.04 1095.61 32.50 o 7 1 2 13.06 12.68 2.77 o -7 2 2 263.59 250.04 34.42 o -6 2 2 333.39 265.19 56.27 o -5 2 2 1216.15 1240.88 33.30 o -4 2 2 1914.29 1972.91 70.84 o -3 2 2 38504.44 38047.47 358.32 o -2 2 2 12165.68 11543.35 110.23 o -1 2 2 25793.07 25126.63 355.48 o 0 2 2 24036.61 23116.48 237.90 o 1 2 2 26186.97 22664.53 308.94 o 2 2 2 40013.23 36611.34 530.07 o 3 2 2 34.91 110.57 19.09 o 4 2 2 1869.63 1948.66 30.10 o 5 2 2 69.38 89.27 19.25 o 6 2 2 1901.92 1940.73 37.11 o -7 3 2 498.17 412.52 62.65 o -6 3 2 69.52 67.84 10.39 o -5 3 2 4408.56 4403.92 103.48 o -4 3 2 8.51 14.30 4.81 o -3 3 2 13591.49 14262.85 149.72 o -2 3 2 131.78 215.87 15.43 o -1 3 2 7015.27 6892.98 87.62 o 0 3 2 1757.06 1629.89 79.25 o 1 3 2 66.20 81.17 7.81 o 2 3 2 478.41 704.17 91.98 o 3 3 2 2538.20 2644.47 128.73 o 4 3 2 613.71 564.73 37.63 o 5 3 2 3160.82 3412.18 108.94 o 6 3 2 113.81 84.93 8.98 o 7 3 2 3412.69 3398.61 179.93 o -6 4 2 1511.18 1419.41 61.48 o -5 4 2 0.22 35.67 13.21 o -4 4 2 460.93 445.79 36.27 o -3 4 2 948.24 929.74 55.18 o -2 4 2 7411.07 7151.20 85.35 o -1 4 2 5551.51 5519.69 79.22 o 0 4 2 98.33 153.94 22.24 o 1 4 2 36.27 75.28 11.86 o 2 4 2 2243.73 2068.25 54.90 o 3 4 2 5102.88 4949.29 70.70 o 4 4 2 178.47 191.69 13.93 o 5 4 2 293.21 319.23 23.03 o 6 4 2 39.24 54.94 15.84 o -6 5 2 435.58 291.96 59.56 o -5 5 2 13.28 29.92 11.78 o -4 5 2 4173.40 4231.04 72.23 o -3 5 2 5622.36 5603.78 80.36 o -2 5 2 18159.55 18312.09 297.04 o -1 5 2 15340.56 14814.72 192.53 o 0 5 2 19143.79 18066.18 203.43 o 1 5 2 21088.18 20363.53 255.58 o 2 5 2 3490.09 3337.40 76.43 o 3 5 2 3450.33 3504.40 71.05 o 4 5 2 55.08 68.71 10.15 o 5 5 2 1128.04 1057.22 113.25 o 6 5 2 1421.16 1561.17 80.18 o -6 6 2 623.67 374.86 68.31 o -5 6 2 25.97 52.44 10.44 o -4 6 2 4252.65 4216.26 93.27 o -3 6 2 1169.57 1071.60 70.45 o -2 6 2 45.41 52.35 10.23 o -1 6 2 753.19 761.13 60.62 o 0 6 2 3887.76 3791.51 69.05 o 1 6 2 16.05 31.58 6.96 o 2 6 2 1849.48 2135.78 133.38 o 3 6 2 4122.64 4074.70 74.21 o 4 6 2 544.49 541.50 104.76 o 5 6 2 91.28 84.33 10.80 o 6 6 2 1747.21 1765.85 75.94 o -6 7 2 842.40 765.68 214.37 o -5 7 2 3.74 26.40 15.00 o -4 7 2 2307.15 2276.81 56.17 o -3 7 2 443.26 412.07 33.68 o -2 7 2 2367.11 2397.82 107.22 o -1 7 2 2719.41 2766.76 104.94 o 0 7 2 1.53 17.61 5.70 o 1 7 2 6210.26 6161.27 112.89 o 2 7 2 142.75 178.46 17.41 o 3 7 2 1230.21 1182.00 42.31 o 4 7 2 1010.15 1020.77 36.64 o 5 7 2 102.38 95.94 15.18 o 6 7 2 691.32 635.63 327.14 o -5 8 2 221.62 161.15 19.62 o -4 8 2 3269.10 3337.77 76.44 o -3 8 2 5.50 17.30 12.46 o -2 8 2 1390.72 1410.50 114.14 o -1 8 2 4017.04 3976.24 279.64 o 0 8 2 5634.15 5648.84 479.21 o 1 8 2 636.66 635.83 72.25 o 2 8 2 225.49 215.19 28.15 o 3 8 2 1797.67 1824.67 71.02 o 4 8 2 252.36 194.72 79.26 o 5 8 2 2.16 13.11 7.13 o -5 9 2 16.58 18.54 14.85 o -4 9 2 717.45 578.47 62.72 o -3 9 2 111.82 93.26 11.85 o -2 9 2 26.48 39.61 5.37 o -1 9 2 115.27 97.14 10.97 o 0 9 2 811.53 909.24 74.24 o 1 9 2 24.90 50.19 15.19 o 2 9 2 1097.61 942.12 104.04 o 3 9 2 443.74 311.31 71.95 o 4 9 2 1822.86 1822.37 90.48 o 5 9 2 148.22 138.08 34.92 o -4 10 2 12.62 10.33 9.92 o -3 10 2 904.14 673.49 105.41 o -2 10 2 16.86 72.75 13.09 o -1 10 2 5245.14 5502.04 132.06 o 0 10 2 3811.13 3865.54 124.08 o 1 10 2 3.86 33.31 21.33 o 2 10 2 614.91 590.21 106.83 o 3 10 2 52.60 64.97 13.53 o 4 10 2 1562.01 1595.13 72.49 o -3 11 2 958.94 878.50 141.81 o -2 11 2 833.85 617.72 172.62 o -1 11 2 32.05 40.81 12.80 o 0 11 2 130.76 163.26 25.03 o 1 11 2 368.77 339.47 57.33 o 2 11 2 204.70 154.58 55.50 o 3 11 2 1809.66 2044.11 98.02 o -2 12 2 5.56 0.00 19.39 o -1 12 2 47.81 36.64 20.02 o 0 12 2 308.00 352.01 77.12 o 1 12 2 2614.96 2735.24 130.67 o 2 12 2 14.59 25.76 16.09 o -7 1 3 3094.05 3555.60 102.60 o -6 1 3 5272.59 5340.01 114.64 o -5 1 3 1489.91 1457.97 36.06 o -4 1 3 1306.57 1408.03 76.05 o -3 1 3 7195.15 6992.77 82.13 o -2 1 3 1469.58 1447.54 54.00 o -1 1 3 5211.58 5138.42 47.43 o 0 1 3 7266.88 6659.80 54.39 o 1 1 3 2493.35 2684.71 38.70 o 2 1 3 348.54 406.93 30.49 o 3 1 3 20112.51 19772.91 226.78 o 4 1 3 5026.88 5024.32 82.76 o 5 1 3 957.05 1026.36 19.31 o 6 1 3 4.91 17.68 2.76 o 7 1 3 1846.02 1636.36 330.73 o -7 2 3 1788.73 1797.25 86.85 o -6 2 3 4460.37 4581.73 121.32 o -5 2 3 2703.98 2738.15 59.46 o -4 2 3 364.88 405.88 39.29 o -3 2 3 2881.69 3095.96 62.34 o -2 2 3 498.66 563.75 36.76 o -1 2 3 2493.13 2977.58 35.54 o 0 2 3 4533.04 4625.76 68.50 o 1 2 3 261.70 277.54 20.69 o 2 2 3 6584.62 6493.27 123.07 o 3 2 3 4581.03 4522.80 106.19 o 4 2 3 7986.97 8301.37 113.14 o 5 2 3 1587.27 1607.59 39.22 o 6 2 3 226.72 139.75 17.40 o 7 2 3 70.61 47.56 21.21 o -7 3 3 2992.39 2643.75 236.58 o -6 3 3 3420.70 3567.05 75.21 o -5 3 3 1.88 39.81 13.88 o -4 3 3 1636.66 1801.72 97.33 o -3 3 3 45.35 67.88 5.79 o -2 3 3 12954.37 12792.70 123.39 o -1 3 3 19758.75 19140.94 202.16 o 0 3 3 0.99 30.43 13.20 o 1 3 3 9117.54 8679.96 117.24 o 2 3 3 128.53 153.18 11.92 o 3 3 3 21855.10 21238.78 482.56 o 4 3 3 14018.69 13487.54 285.90 o 5 3 3 832.28 882.96 73.24 o 6 3 3 1195.28 1007.42 119.92 o 7 3 3 157.00 156.31 25.88 o -6 4 3 2068.77 2118.36 64.93 o -5 4 3 353.18 291.74 46.08 o -4 4 3 1379.23 1401.68 62.38 o -3 4 3 1044.69 998.36 61.66 o -2 4 3 1884.14 1812.44 43.49 o -1 4 3 5362.11 4966.45 63.70 o 0 4 3 113.16 151.00 21.72 o 1 4 3 6184.90 5894.03 68.34 o 2 4 3 2782.35 2883.56 70.48 o 3 4 3 34.59 40.10 5.59 o 4 4 3 4797.81 4880.55 134.20 o 5 4 3 7.90 1.70 8.12 o 6 4 3 1136.99 1130.74 122.75 o -6 5 3 282.13 223.57 25.11 o -5 5 3 1722.60 1718.82 49.61 o -4 5 3 1839.28 1881.71 48.46 o -3 5 3 85.11 106.15 19.11 o -2 5 3 903.74 894.31 69.85 o -1 5 3 129.44 152.09 14.00 o 0 5 3 1161.82 1483.70 108.69 o 1 5 3 9078.57 8792.09 115.35 o 2 5 3 5197.83 5088.89 97.52 o 3 5 3 680.94 672.32 51.64 o 4 5 3 590.01 611.18 92.22 o 5 5 3 1721.32 1762.08 73.48 o 6 5 3 1100.79 1094.78 239.03 o -6 6 3 1697.67 1789.25 47.37 o -5 6 3 7702.98 7837.02 126.80 o -4 6 3 91.02 92.55 8.99 o -3 6 3 5957.67 5917.34 93.73 o -2 6 3 4636.51 4599.36 96.54 o -1 6 3 4488.56 4603.82 96.14 o 0 6 3 18473.47 17848.96 296.81 o 1 6 3 360.10 368.02 28.38 o 2 6 3 26464.52 26946.56 505.88 o 3 6 3 5842.97 5945.42 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