data_2019640 _cell_angle_alpha 90.000 _cell_angle_beta 107.305 _cell_angle_gamma 90.000 _cell_length_a 10.1705 _cell_length_b 9.1545 _cell_length_c 5.5715 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7134 _[local]_cod_data_source_file eg3165NScGsup4.hkl _[local]_cod_data_source_block NScG _shelx_title ' NaScGe2O6 Flux' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.64 _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 11591.90 11513.46 872.76 o 4 0 0 6356.72 5518.64 98.87 o 6 0 0 5973.87 5901.71 106.19 o 8 0 0 1671.41 1597.24 36.90 o 10 0 0 15918.20 16636.34 423.20 o 12 0 0 5831.63 6087.82 162.57 o 1 1 0 23.88 32.31 2.81 o 3 1 0 33671.48 32124.00 835.78 o 5 1 0 17558.47 17716.18 320.27 o 7 1 0 19044.42 18945.20 335.07 o 9 1 0 1810.96 1827.20 37.23 o 11 1 0 4787.78 4979.89 94.59 o 13 1 0 168.71 153.82 14.15 o 0 2 0 14318.47 13497.32 253.89 o 2 2 0 6254.06 6112.50 90.57 o 4 2 0 289.83 263.43 5.22 o 6 2 0 197.25 189.53 4.14 o 8 2 0 224.04 229.64 6.13 o 10 2 0 2170.96 2192.36 44.60 o 12 2 0 1562.61 1571.05 43.94 o 1 3 0 254.36 305.95 7.99 o 3 3 0 961.02 1070.97 15.59 o 5 3 0 1534.19 1532.99 24.04 o 7 3 0 2049.37 2050.15 32.52 o 9 3 0 413.93 411.53 10.65 o 11 3 0 39.25 51.97 5.59 o 0 4 0 12035.02 10809.31 270.36 o 2 4 0 3267.11 3089.07 45.50 o 4 4 0 19033.62 19261.04 258.82 o 6 4 0 90.45 89.19 3.29 o 8 4 0 797.99 795.14 18.06 o 10 4 0 10978.01 11173.93 199.59 o 12 4 0 1194.32 1229.45 32.78 o 1 5 0 4637.99 4549.62 55.24 o 3 5 0 24967.29 24323.48 323.11 o 5 5 0 10444.12 10571.53 143.34 o 7 5 0 35433.20 35622.73 936.02 o 9 5 0 933.61 920.58 20.98 o 11 5 0 4144.72 4246.60 92.18 o 0 6 0 46055.70 43696.68 1013.44 o 2 6 0 10283.87 10047.13 135.00 o 4 6 0 6452.55 6630.43 90.08 o 6 6 0 30.52 38.52 2.59 o 8 6 0 186.62 202.14 7.69 o 10 6 0 11278.44 11564.55 206.49 o 1 7 0 192.85 187.34 5.20 o 3 7 0 793.45 809.89 14.68 o 5 7 0 9752.49 9931.17 134.27 o 7 7 0 9504.56 9614.32 153.67 o 9 7 0 1133.64 1102.26 24.55 o 11 7 0 148.31 148.94 8.65 o 0 8 0 6.67 32.92 14.96 o 2 8 0 2.92 11.07 2.57 o 4 8 0 629.31 603.73 13.29 o 6 8 0 176.54 165.39 5.73 o 8 8 0 199.23 202.75 12.30 o 10 8 0 796.38 762.80 28.89 o 1 9 0 52.12 63.28 5.34 o 3 9 0 3599.95 3607.69 69.65 o 5 9 0 386.80 402.92 13.37 o 7 9 0 3771.41 3753.39 102.46 o 9 9 0 273.85 278.74 21.48 o 0 10 0 19634.21 20245.33 516.88 o 2 10 0 1610.00 1575.51 34.31 o 4 10 0 6902.81 7145.99 133.33 o 6 10 0 735.56 691.73 25.93 o 1 11 0 83.94 101.99 9.36 o 3 11 0 8931.63 9412.29 174.36 o 5 11 0 4860.40 5011.79 111.02 o 7 11 0 6973.65 6702.64 253.07 o 0 12 0 10248.86 10461.56 274.28 o 2 12 0 3134.19 3151.94 63.87 o 4 12 0 385.65 362.94 27.50 o -13 1 1 217.20 216.40 10.34 o -11 1 1 295.66 292.53 7.39 o -9 1 1 2231.85 2246.37 33.16 o -7 1 1 4022.80 4025.45 65.56 o -5 1 1 13318.66 13013.76 235.32 o -3 1 1 10721.10 10714.66 152.34 o -1 1 1 3713.74 3851.53 57.42 o 1 1 1 2197.43 2255.06 33.17 o 3 1 1 9360.44 9232.51 134.32 o 5 1 1 8101.20 8006.07 95.62 o 7 1 1 2319.69 2311.44 39.85 o 9 1 1 3325.50 3374.67 65.03 o 11 1 1 990.99 989.42 24.50 o -12 2 1 17807.94 18150.12 292.99 o -10 2 1 3702.54 3818.89 59.24 o -8 2 1 7892.67 8053.16 119.34 o -6 2 1 3983.23 3775.31 69.95 o -4 2 1 284.03 324.40 7.87 o 0 2 1 20064.23 19545.30 381.13 o 2 2 1 50597.89 46218.32 1148.95 o 4 2 1 617.79 602.48 9.51 o 6 2 1 8307.74 8240.83 112.00 o 8 2 1 7484.46 7621.57 139.30 o 10 2 1 2974.38 3024.74 59.75 o 12 2 1 10694.12 10636.96 196.12 o -13 3 1 217.19 205.99 22.69 o -11 3 1 240.26 240.62 9.34 o -9 3 1 16545.05 17233.19 316.07 o -7 3 1 18376.16 18440.23 269.69 o -5 3 1 55324.81 53660.33 1256.12 o -1 3 1 15835.01 14884.83 198.09 o 1 3 1 691.70 423.36 7.34 o 3 3 1 1496.89 1441.97 20.85 o 5 3 1 62326.42 60043.96 1998.04 o 7 3 1 9174.26 9284.40 136.84 o 9 3 1 12151.88 12298.52 243.56 o 11 3 1 116.19 111.67 7.75 o -12 4 1 8503.45 8637.15 156.74 o -10 4 1 3750.47 3788.64 63.71 o -8 4 1 1206.23 1225.75 22.74 o -6 4 1 1.66 7.27 2.91 o -4 4 1 375.37 336.92 8.03 o -2 4 1 19606.83 19024.06 252.71 o 0 4 1 30731.03 29530.87 449.91 o 2 4 1 12216.29 11923.22 183.06 o 4 4 1 2206.07 2206.74 31.67 o 6 4 1 991.47 1013.27 15.99 o 8 4 1 1465.87 1478.46 27.59 o 10 4 1 3332.58 3268.42 64.12 o 12 4 1 4598.62 4329.11 162.65 o -11 5 1 95.68 105.50 6.80 o -9 5 1 214.83 204.94 6.87 o -7 5 1 564.84 584.26 12.38 o -5 5 1 2074.91 2068.41 30.92 o -3 5 1 1234.77 1191.68 16.52 o -1 5 1 1082.73 1070.49 15.93 o 1 5 1 189.06 190.28 6.37 o 3 5 1 2158.92 2151.66 28.69 o 5 5 1 2070.41 2108.62 32.79 o 7 5 1 108.69 123.91 7.22 o 9 5 1 271.12 311.36 33.07 o 11 5 1 421.80 427.96 16.34 o -12 6 1 785.85 748.40 38.70 o -10 6 1 71.04 72.31 5.57 o -8 6 1 743.43 728.16 20.82 o -6 6 1 18.31 17.40 2.35 o -4 6 1 297.44 269.84 5.90 o -2 6 1 3572.33 3391.96 47.15 o 0 6 1 2836.96 2728.35 35.26 o 2 6 1 1626.67 1603.78 21.96 o 4 6 1 131.50 138.37 4.70 o 6 6 1 163.48 164.95 6.37 o 8 6 1 86.20 96.73 5.98 o 10 6 1 80.31 79.49 7.37 o -11 7 1 5.79 6.14 4.24 o -9 7 1 6110.41 6235.16 134.31 o -7 7 1 1772.88 1765.52 32.18 o -5 7 1 23479.70 24078.88 406.95 o -3 7 1 2034.71 1985.46 29.25 o -1 7 1 6890.56 6824.40 101.54 o 1 7 1 7328.03 7269.34 116.91 o 3 7 1 793.67 718.25 16.52 o 5 7 1 14436.95 14767.31 236.37 o 7 7 1 1319.31 1307.76 27.82 o 9 7 1 9064.40 8767.67 186.15 o -10 8 1 2672.55 2549.89 59.73 o -8 8 1 5564.77 5638.77 105.75 o -6 8 1 1411.04 1445.73 27.66 o -4 8 1 359.60 351.52 8.64 o -2 8 1 25867.50 26191.47 412.52 o 0 8 1 8027.43 8012.25 129.15 o 2 8 1 19328.13 19901.28 314.51 o 4 8 1 1154.48 1162.39 24.85 o 6 8 1 4455.72 4421.86 81.87 o 8 8 1 4182.26 4168.56 109.07 o -9 9 1 3095.57 3020.35 69.32 o -7 9 1 8962.27 8891.11 160.76 o -5 9 1 13646.57 13798.76 220.44 o -3 9 1 1983.78 2005.34 32.50 o -1 9 1 813.03 839.28 17.68 o 1 9 1 52.69 65.15 4.46 o 3 9 1 2410.18 2469.78 43.37 o 5 9 1 11827.50 12369.54 220.32 o 7 9 1 5518.36 5393.41 114.48 o 9 9 1 3784.59 3306.59 91.81 o -6 10 1 151.69 153.60 9.81 o -4 10 1 21.13 25.76 4.30 o -2 10 1 4852.77 4963.43 94.72 o 0 10 1 4769.23 4866.77 92.88 o 2 10 1 1174.71 1155.89 31.38 o 4 10 1 50.40 57.18 6.48 o 6 10 1 424.91 405.78 18.68 o -5 11 1 1.32 5.83 3.66 o -3 11 1 43.14 42.52 5.45 o -1 11 1 132.72 118.57 7.94 o 1 11 1 10.42 13.77 4.15 o 3 11 1 58.25 55.22 7.72 o 5 11 1 153.09 145.59 10.26 o -4 12 1 111.78 95.66 10.67 o -2 12 1 4882.62 4973.31 96.63 o 0 12 1 743.38 729.48 23.51 o 2 12 1 6523.08 6447.26 248.31 o -14 0 2 10580.78 11156.13 442.73 o -12 0 2 5386.24 5537.65 103.78 o -10 0 2 20433.81 21792.94 450.67 o -8 0 2 286.65 306.81 10.28 o -6 0 2 12083.25 12085.28 249.90 o -4 0 2 27188.04 26628.69 544.54 o -2 0 2 18382.74 18810.54 399.37 o 0 0 2 87404.92 73389.63 4530.03 o 2 0 2 1290.54 1168.73 26.25 o 4 0 2 35441.03 33652.19 1371.36 o 6 0 2 2.53 3.24 2.18 o 8 0 2 6.97 17.10 6.53 o 10 0 2 15831.61 15740.78 403.22 o -13 1 2 1679.53 1677.85 29.71 o -11 1 2 428.86 457.95 9.84 o -9 1 2 3244.37 3211.19 58.45 o -7 1 2 41798.22 41205.88 915.64 o -5 1 2 12120.50 12012.25 142.59 o -3 1 2 7816.04 7318.10 90.50 o -1 1 2 622.35 649.38 8.94 o 1 1 2 6478.00 7108.03 113.27 o 3 1 2 14080.91 13866.86 186.20 o 5 1 2 13159.78 12936.63 188.43 o 7 1 2 18498.14 18615.12 271.07 o 9 1 2 2768.39 2803.85 55.65 o 11 1 2 3013.05 2991.73 60.64 o -12 2 2 2161.62 2253.09 40.61 o -10 2 2 4971.64 4961.85 75.40 o -8 2 2 1085.53 1083.76 30.20 o -6 2 2 1021.65 1055.75 19.40 o -4 2 2 3869.70 4105.70 55.93 o -2 2 2 1664.26 1578.97 20.63 o 0 2 2 114.33 62.22 1.84 o 2 2 2 5592.90 5407.91 74.22 o 4 2 2 8623.42 8715.01 110.21 o 6 2 2 680.28 661.88 11.32 o 8 2 2 2214.82 2197.22 44.11 o 10 2 2 2321.82 2286.33 57.93 o -13 3 2 0.48 10.26 3.89 o -11 3 2 356.37 342.81 9.76 o -9 3 2 165.41 161.92 5.92 o -7 3 2 5.58 15.31 3.41 o -5 3 2 671.57 682.16 11.79 o -3 3 2 1721.95 1879.20 28.21 o -1 3 2 1181.49 1238.61 23.56 o 1 3 2 1066.32 1122.26 15.26 o 3 3 2 563.04 568.82 10.13 o 5 3 2 275.62 291.68 7.38 o 7 3 2 36.76 55.11 6.12 o 9 3 2 248.23 252.57 9.87 o 11 3 2 277.07 258.52 11.42 o -12 4 2 2918.47 2902.81 56.92 o -10 4 2 7051.23 7110.54 115.66 o -8 4 2 39.29 40.29 3.32 o -6 4 2 1282.01 1280.58 20.77 o -4 4 2 4029.10 4080.98 51.84 o -2 4 2 3940.79 4073.76 60.75 o 0 4 2 25755.86 25809.98 478.07 o 2 4 2 5264.97 5283.55 67.42 o 4 4 2 8536.49 8511.73 115.54 o 6 4 2 61.78 63.83 3.51 o 10 4 2 3819.39 3709.05 72.64 o -11 5 2 3709.42 3708.14 71.92 o -9 5 2 601.56 573.86 14.92 o -7 5 2 27876.03 27810.87 581.94 o -5 5 2 6995.96 6849.28 101.81 o -3 5 2 39721.66 39704.40 876.02 o -1 5 2 127.09 129.36 4.28 o 1 5 2 1170.13 1155.14 17.63 o 3 5 2 31758.97 31230.46 545.36 o 5 5 2 3208.40 3221.71 49.95 o 7 5 2 15213.75 15399.47 280.69 o 9 5 2 2078.20 2049.99 50.03 o -12 6 2 5285.89 5011.72 192.59 o -10 6 2 5904.19 5800.20 108.79 o -8 6 2 326.44 330.71 20.72 o -6 6 2 5507.79 5533.57 91.57 o -4 6 2 2592.03 2653.92 38.02 o -2 6 2 19416.32 19639.60 286.15 o 0 6 2 43194.59 43901.00 872.32 o 2 6 2 4796.25 4930.21 73.92 o 4 6 2 5725.51 5836.81 88.06 o 6 6 2 147.96 140.66 5.16 o 8 6 2 15.70 38.82 17.31 o 10 6 2 6092.08 6074.38 247.69 o -11 7 2 188.30 188.30 10.68 o -9 7 2 1505.74 1459.01 31.66 o -7 7 2 6551.38 6476.02 120.09 o -5 7 2 4672.51 4677.40 71.27 o -3 7 2 3325.22 3417.91 52.89 o -1 7 2 2349.21 2360.41 37.36 o 1 7 2 0.81 1.59 1.18 o 3 7 2 4914.80 4975.17 90.86 o 5 7 2 4870.31 5016.94 91.95 o 7 7 2 2485.11 2475.93 56.81 o 9 7 2 1539.16 1525.26 47.65 o -10 8 2 27.55 28.96 4.73 o -8 8 2 13.22 20.73 3.80 o -6 8 2 95.80 105.33 5.81 o -4 8 2 2.61 19.27 6.74 o -2 8 2 147.20 149.13 5.39 o 0 8 2 566.24 574.62 13.05 o 2 8 2 12.28 13.60 2.94 o 4 8 2 107.98 118.19 6.69 o 6 8 2 0.45 11.66 6.98 o 8 8 2 92.30 83.79 12.49 o -9 9 2 364.94 372.88 12.82 o -7 9 2 5621.90 5586.24 105.42 o -5 9 2 455.97 450.80 10.78 o -3 9 2 1844.93 1839.98 33.88 o -1 9 2 92.82 88.00 5.32 o 1 9 2 1104.28 1121.00 24.97 o 3 9 2 1205.15 1208.51 26.63 o 5 9 2 793.78 784.46 19.29 o 7 9 2 5264.28 5035.54 107.61 o -8 10 2 73.61 76.24 9.17 o -6 10 2 697.70 705.16 18.75 o -4 10 2 6999.74 7061.58 116.04 o -2 10 2 642.26 639.78 15.29 o 0 10 2 12599.86 13109.79 210.39 o 2 10 2 1940.56 1928.18 39.73 o 4 10 2 10687.64 10899.60 195.66 o 6 10 2 216.41 208.43 11.09 o -5 11 2 4957.15 5013.25 116.58 o -3 11 2 6771.00 6976.88 131.38 o -1 11 2 263.95 272.04 11.08 o 1 11 2 120.24 124.77 9.45 o 3 11 2 5526.19 5637.90 124.24 o -4 12 2 914.00 859.84 48.49 o -2 12 2 3745.48 3801.58 152.15 o -13 1 3 37.86 48.66 6.61 o -11 1 3 12.72 19.02 2.65 o -9 1 3 1760.93 1760.24 26.74 o -7 1 3 4294.44 4485.67 62.39 o -5 1 3 11850.76 11912.15 141.63 o -3 1 3 8197.99 8513.11 107.44 o -1 1 3 2079.32 2128.37 27.97 o 1 1 3 1427.00 1431.50 22.22 o 3 1 3 2582.36 2548.09 38.93 o 5 1 3 2406.15 2453.40 38.27 o 7 1 3 2017.15 2024.03 32.92 o 9 1 3 4542.12 4546.69 86.90 o -12 2 3 15829.56 16057.77 256.08 o -10 2 3 2371.46 2414.53 41.93 o -8 2 3 12698.02 13141.78 227.88 o -6 2 3 244.60 256.97 7.45 o -4 2 3 42.60 64.50 2.88 o -2 2 3 44635.62 43235.70 547.14 o 0 2 3 5823.78 5791.00 69.42 o 2 2 3 31795.69 31922.40 563.27 o 4 2 3 3390.70 3393.67 57.18 o 6 2 3 5931.98 6011.67 82.94 o 8 2 3 4925.70 4890.11 92.21 o 10 2 3 767.80 746.47 20.42 o -13 3 3 83.21 78.84 10.36 o -11 3 3 745.12 719.55 15.98 o -9 3 3 18502.64 18746.51 296.33 o -7 3 3 12385.95 12659.02 200.53 o -5 3 3 29594.32 29882.37 374.69 o -3 3 3 1848.46 1856.78 26.91 o -1 3 3 26847.06 26998.20 449.33 o 1 3 3 1681.39 1603.30 25.38 o 3 3 3 2576.52 2483.81 38.17 o 5 3 3 26367.86 26913.27 432.49 o 7 3 3 4176.48 4337.46 66.43 o 9 3 3 12616.80 12702.55 272.87 o -12 4 3 6369.09 6330.42 119.21 o -10 4 3 2174.22 2125.17 43.21 o -8 4 3 4693.14 4759.02 103.01 o -6 4 3 1159.12 1114.71 20.94 o -4 4 3 1855.96 1852.49 29.30 o -2 4 3 18117.02 18273.45 290.14 o 0 4 3 9927.96 9922.46 135.55 o 2 4 3 7054.08 7136.79 106.42 o 4 4 3 4764.84 4804.89 80.02 o 6 4 3 1521.66 1532.42 28.54 o 8 4 3 1130.78 1101.30 30.09 o -11 5 3 35.22 31.70 4.56 o -9 5 3 71.96 79.69 7.69 o -7 5 3 796.96 776.93 20.18 o -5 5 3 2518.89 2500.25 35.90 o -3 5 3 1605.49 1609.10 26.10 o -1 5 3 328.35 313.94 6.97 o 1 5 3 769.03 732.21 14.49 o 3 5 3 536.06 501.15 11.12 o 5 5 3 126.54 126.93 5.51 o 7 5 3 210.66 196.91 8.24 o 9 5 3 1287.73 1223.99 34.17 o -12 6 3 1179.96 1082.72 50.77 o -10 6 3 281.46 278.36 10.35 o -8 6 3 654.53 618.17 16.06 o -6 6 3 9.65 19.84 7.34 o -4 6 3 31.64 38.00 2.98 o -2 6 3 1456.42 1487.07 24.68 o 0 6 3 1825.14 1879.55 36.90 o 2 6 3 2016.23 1962.48 34.56 o 4 6 3 189.82 171.49 6.10 o 6 6 3 156.75 162.54 6.60 o 8 6 3 58.40 61.05 8.21 o -11 7 3 178.82 152.21 13.20 o -9 7 3 6217.38 6104.48 114.79 o -7 7 3 1830.79 1807.62 37.49 o -5 7 3 17121.76 17503.66 263.13 o -3 7 3 1863.92 1906.71 31.38 o -1 7 3 8117.47 8257.40 123.85 o 1 7 3 3047.95 3059.40 52.31 o 3 7 3 280.28 274.30 9.07 o 5 7 3 9309.58 9319.39 169.55 o 7 7 3 1029.17 975.52 34.30 o -10 8 3 2347.76 2233.63 52.16 o -8 8 3 5811.85 5756.04 108.62 o -6 8 3 501.64 499.90 12.62 o -4 8 3 38.59 56.65 4.83 o -2 8 3 15005.89 15559.52 228.85 o 0 8 3 4501.57 4600.64 77.04 o 2 8 3 20281.75 21363.48 376.04 o 4 8 3 2715.03 2713.76 52.98 o 6 8 3 2430.12 2384.50 54.85 o -9 9 3 5869.13 5602.85 123.24 o -7 9 3 6650.31 6689.91 125.43 o -5 9 3 5790.78 5874.19 82.48 o -3 9 3 2570.74 2537.86 41.53 o -1 9 3 5204.14 5208.72 96.65 o 1 9 3 2.69 6.56 3.22 o 3 9 3 3156.86 3143.60 61.04 o 5 9 3 7788.89 7946.75 165.81 o -8 10 3 715.33 668.89 39.35 o -6 10 3 328.03 327.85 11.84 o -4 10 3 147.46 165.52 7.14 o -2 10 3 3134.15 3134.65 61.31 o 0 10 3 1780.28 1805.48 45.33 o 2 10 3 1513.36 1492.46 32.62 o 4 10 3 780.03 723.15 19.76 o -5 11 3 307.91 292.31 13.27 o -3 11 3 21.26 26.30 3.85 o -1 11 3 1.93 17.25 8.21 o 1 11 3 15.92 21.76 6.14 o -12 0 4 2461.59 2449.32 49.56 o -10 0 4 11400.29 11706.44 212.46 o -8 0 4 2536.61 2490.99 48.09 o -6 0 4 17361.64 17577.77 314.04 o -4 0 4 14617.12 15042.08 239.73 o -2 0 4 10479.60 10847.40 193.68 o 0 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