# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_zvyaginite _shelx_title ' zvyaginite3 in C-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 622.69 _exptl_crystal_F_000 394.53 _reflns_d_resolution_high 0.7094 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 10.7689 _cell_length_b 14.2763 _cell_length_c 12.1006 _cell_angle_alpha 105.445 _cell_angle_beta 95.170 _cell_angle_gamma 90.043 _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 2663.86 1941.28 139.40 o 4 0 0 46657.06 52997.89 1730.02 o 6 0 0 167.29 621.56 52.50 o 8 0 0 85737.98 105252.14 4666.07 o 10 0 0 6258.16 5684.34 278.83 o 12 0 0 17453.31 17769.27 907.62 o 14 0 0 1705.85 1735.52 227.20 o -13 1 0 709.12 638.85 214.59 o -11 1 0 1045.22 1284.66 141.14 o -9 1 0 143.90 96.70 90.02 o -7 1 0 599.12 710.60 68.28 o -5 1 0 270.19 523.08 159.95 o -3 1 0 1843.76 1217.75 129.36 o -1 1 0 1290.26 500.84 39.05 o 1 1 0 1758.53 424.45 25.93 o 3 1 0 3305.40 2153.21 302.85 o 5 1 0 402.91 548.18 47.51 o 7 1 0 627.75 556.26 142.90 o 9 1 0 7.89 109.00 69.63 o 11 1 0 873.27 1012.09 143.37 o 13 1 0 1460.57 1369.69 194.19 o -14 2 0 1.34 499.82 165.32 o -12 2 0 1895.34 2007.17 178.37 o -10 2 0 12732.45 12534.38 474.85 o -8 2 0 9190.73 9791.43 375.77 o -6 2 0 42782.27 42059.27 1378.62 o -4 2 0 473.47 634.97 62.58 o -2 2 0 129918.74 128093.34 8207.83 o 0 2 0 3332.68 1973.46 226.96 o 2 2 0 3543.70 4420.60 321.07 o 4 2 0 7024.93 4963.02 152.17 o 6 2 0 1779.81 2753.53 118.67 o 8 2 0 4523.75 4124.25 169.16 o 10 2 0 17989.99 18745.36 684.31 o 12 2 0 1819.72 2053.36 219.23 o 14 2 0 7077.64 6253.21 449.29 o -13 3 0 989.24 1166.49 181.78 o -11 3 0 440.02 369.33 126.21 o -9 3 0 387.59 573.99 97.71 o -7 3 0 5.61 104.86 110.21 o -5 3 0 118.27 135.15 60.66 o -3 3 0 789.65 1054.41 67.18 o -1 3 0 4435.66 2127.43 141.11 o 1 3 0 642.56 431.69 107.41 o 3 3 0 37.26 184.29 170.22 o 5 3 0 194.50 200.94 50.46 o 7 3 0 487.18 855.24 75.02 o 9 3 0 1964.45 2131.24 113.74 o 11 3 0 118.08 72.29 164.87 o 13 3 0 5.43 229.12 192.68 o -14 4 0 182.26 2980.17 345.35 o -12 4 0 4488.91 4298.13 389.01 o -10 4 0 1062.78 5566.16 333.44 o -8 4 0 4795.14 5017.30 219.35 o -6 4 0 169032.72 160889.09 5223.27 o -4 4 0 20574.77 24281.38 862.56 o -2 4 0 83233.35 82898.91 3133.15 o 0 4 0 19222.66 16503.10 1181.99 o 2 4 0 310581.00 342196.31 9541.41 o 4 4 0 8914.15 10626.49 324.36 o 6 4 0 1951.84 2843.61 198.48 o 8 4 0 230.02 309.02 79.95 o 10 4 0 2572.60 6524.14 622.28 o 12 4 0 11322.41 9919.18 512.28 o 14 4 0 19571.25 18310.39 1010.52 o -13 5 0 166.29 153.78 154.68 o -11 5 0 12.05 192.35 129.40 o -9 5 0 1473.70 1766.72 130.62 o -7 5 0 6346.97 6083.02 231.82 o -5 5 0 874.54 1084.77 154.58 o -3 5 0 2000.23 1116.41 63.61 o -1 5 0 334.22 416.62 44.39 o 1 5 0 1105.10 971.36 55.70 o 3 5 0 9270.49 8685.97 266.99 o 5 5 0 2008.38 2322.15 109.33 o 7 5 0 447.11 398.23 78.54 o 9 5 0 470.77 412.19 97.58 o 11 5 0 104.04 -165.77 239.57 o 13 5 0 1368.10 1405.43 212.94 o -14 6 0 2469.18 2319.66 228.52 o -12 6 0 8821.77 8679.59 686.96 o -10 6 0 387.37 742.86 173.96 o -8 6 0 21404.46 21335.50 733.83 o -6 6 0 8460.24 6551.84 227.47 o -4 6 0 79823.68 75410.46 2269.29 o -2 6 0 869.48 1406.40 78.77 o 0 6 0 479.80 642.50 95.74 o 2 6 0 226.53 488.66 65.37 o 4 6 0 3592.54 4264.83 195.67 o 6 6 0 14610.51 14939.79 483.15 o 8 6 0 5154.58 5294.64 211.79 o 10 6 0 1697.33 1731.95 145.71 o 12 6 0 18943.33 17374.31 750.10 o 14 6 0 1765.66 1320.09 404.66 o -13 7 0 481.27 984.56 160.56 o -11 7 0 684.93 730.78 211.79 o -9 7 0 3010.37 3200.43 233.74 o -7 7 0 687.72 1205.28 99.77 o -5 7 0 912.29 1260.96 97.14 o -3 7 0 1628.07 1441.76 71.66 o -1 7 0 165.19 109.72 131.70 o 1 7 0 5879.75 5840.07 206.92 o 3 7 0 2214.69 2458.98 317.10 o 5 7 0 1549.19 1574.89 86.89 o 7 7 0 664.11 718.64 104.38 o 9 7 0 363.32 307.54 209.45 o 11 7 0 2298.08 2093.77 204.06 o 13 7 0 9.70 298.10 280.57 o -12 8 0 4121.24 8020.45 504.41 o -10 8 0 1682.06 2160.69 201.28 o -8 8 0 367.46 4455.45 339.05 o -6 8 0 3027.97 3413.08 157.79 o -4 8 0 101072.17 90632.44 2606.25 o -2 8 0 26.62 356.27 159.25 o 0 8 0 3939.95 4481.97 178.31 o 2 8 0 22.37 346.62 61.70 o 4 8 0 45354.56 45272.44 1443.33 o 6 8 0 3032.26 4382.69 182.71 o 8 8 0 8134.59 6736.87 329.94 o 10 8 0 2295.78 2703.53 214.81 o 12 8 0 16.52 960.36 229.80 o -13 9 0 965.51 831.36 194.97 o -11 9 0 28.91 26.57 120.69 o -9 9 0 260.77 603.14 142.20 o -7 9 0 2024.27 2912.80 161.47 o -5 9 0 3465.94 4055.81 158.68 o -3 9 0 3148.26 2863.04 118.91 o -1 9 0 125.61 147.41 65.33 o 1 9 0 7.53 -12.75 63.96 o 3 9 0 2151.81 2194.61 165.09 o 5 9 0 625.97 656.16 232.57 o 7 9 0 1954.67 2079.76 164.15 o 9 9 0 356.53 232.33 153.10 o 11 9 0 197.12 244.20 174.54 o 13 9 0 40.53 98.77 288.47 o -12 10 0 580.31 1023.33 162.24 o -10 10 0 15171.00 14458.75 1050.76 o -8 10 0 421.17 659.68 120.95 o -6 10 0 32910.33 28507.27 1065.31 o -4 10 0 7795.79 7813.92 253.27 o -2 10 0 8342.67 10292.49 370.99 o 0 10 0 6862.28 7010.43 672.95 o 2 10 0 67.64 2833.14 132.48 o 4 10 0 2999.09 2094.04 161.12 o 6 10 0 10985.77 10874.28 455.37 o 8 10 0 12263.75 11260.56 521.89 o 10 10 0 9498.08 9493.21 756.08 o 12 10 0 202.79 308.04 270.77 o -11 11 0 682.11 985.70 140.16 o -9 11 0 54.18 637.55 120.75 o -7 11 0 1850.88 1741.75 140.64 o -5 11 0 2727.06 2409.82 151.77 o -3 11 0 41.08 296.03 83.42 o -1 11 0 4300.07 4213.57 176.40 o 1 11 0 15.26 475.07 92.85 o 3 11 0 1322.25 1191.87 116.28 o 5 11 0 2297.24 2063.56 151.56 o 7 11 0 540.97 658.90 126.77 o 9 11 0 1795.69 2174.95 233.65 o 11 11 0 16.94 -94.92 206.58 o -10 12 0 4853.88 5614.73 290.48 o -8 12 0 2293.41 3079.80 231.87 o -6 12 0 6.80 531.95 140.06 o -4 12 0 102.92 725.59 104.71 o -2 12 0 25646.58 27533.52 928.76 o 0 12 0 2674.35 3445.67 175.49 o 2 12 0 984.80 786.92 121.63 o 4 12 0 1737.18 1869.13 152.11 o 6 12 0 6159.00 7273.04 399.06 o 8 12 0 8890.05 8168.24 724.32 o 10 12 0 7181.95 6764.92 1244.33 o -11 13 0 2016.89 1561.00 207.26 o -9 13 0 641.12 251.32 169.82 o -7 13 0 334.96 358.62 145.26 o -5 13 0 301.37 283.52 183.77 o -3 13 0 3841.64 3821.71 362.86 o -1 13 0 2652.02 2697.18 159.21 o 1 13 0 312.06 56.04 174.89 o 3 13 0 32.94 207.31 144.77 o 5 13 0 783.47 650.48 129.50 o 7 13 0 3128.61 2911.92 198.29 o 9 13 0 1314.52 775.03 216.89 o -10 14 0 1187.26 1699.53 213.02 o -8 14 0 6533.62 5656.73 349.34 o -6 14 0 233.18 186.10 167.88 o -4 14 0 7453.35 7187.05 389.28 o -2 14 0 24.87 389.37 126.86 o 0 14 0 739.99 2098.34 166.37 o 2 14 0 6512.71 6545.96 313.21 o 4 14 0 3263.27 4885.63 260.55 o 6 14 0 430.38 769.33 147.23 o 8 14 0 11513.24 11040.20 599.87 o -9 15 0 1003.35 1062.54 198.75 o -7 15 0 264.63 147.61 177.11 o -5 15 0 1401.04 1585.73 364.03 o -3 15 0 2849.20 2506.55 232.14 o -1 15 0 4.45 341.88 118.60 o 1 15 0 1315.44 1444.14 155.14 o 3 15 0 287.99 733.03 145.55 o 5 15 0 2514.78 2010.66 172.83 o 7 15 0 1448.24 972.92 362.40 o 9 15 0 153.02 1012.93 544.99 o -8 16 0 2985.43 2332.73 275.33 o -6 16 0 29.45 157.75 181.39 o -4 16 0 885.47 999.69 227.92 o -2 16 0 566.66 535.13 183.72 o 0 16 0 7903.02 8843.08 374.15 o 2 16 0 3185.02 3236.67 218.17 o 4 16 0 10.90 273.07 148.96 o 6 16 0 3774.78 3972.29 593.10 o -7 17 0 414.73 434.53 274.73 o -5 17 0 162.21 164.75 223.34 o -3 17 0 148.42 389.75 365.43 o -1 17 0 2134.30 2516.29 214.48 o 1 17 0 2767.34 3045.35 199.72 o 3 17 0 10.71 332.31 159.54 o 5 17 0 322.08 388.69 311.26 o -4 18 0 1392.16 1236.10 249.43 o -2 18 0 800.79 1477.61 228.20 o 0 18 0 120.43 178.64 159.58 o 2 18 0 1170.97 2175.73 466.54 o 4 18 0 2667.03 1992.63 184.95 o -1 19 0 1620.39 1808.53 216.72 o 1 19 0 17.78 513.51 197.74 o -3 -19 1 341.39 363.93 290.84 o -1 -19 1 2104.18 2402.88 209.09 o 1 -19 1 16.29 492.80 215.09 o 3 -19 1 1152.71 1461.33 317.80 o -4 -18 1 530.24 773.44 173.49 o -2 -18 1 10648.91 12085.61 527.99 o 0 -18 1 265.44 275.97 158.55 o 2 -18 1 7658.50 7849.21 457.05 o 4 -18 1 1979.29 1647.18 265.42 o -7 -17 1 23.82 37.60 224.67 o -5 -17 1 344.82 493.91 214.82 o -3 -17 1 3884.08 4261.31 235.10 o -1 -17 1 1134.05 1251.54 246.81 o 1 -17 1 29.41 163.16 161.21 o 3 -17 1 189.29 722.46 218.96 o 5 -17 1 663.79 1313.55 555.27 o 7 -17 1 2516.75 2283.70 238.07 o -8 -16 1 5.09 300.14 211.59 o -6 -16 1 257.34 452.99 151.22 o -4 -16 1 14403.29 15079.25 629.67 o -2 -16 1 691.90 1051.45 142.70 o 0 -16 1 1316.53 3151.61 207.93 o 2 -16 1 2337.46 2875.64 368.00 o 4 -16 1 383.71 618.27 184.98 o 6 -16 1 4087.44 4435.92 303.85 o 8 -16 1 3137.24 4218.07 431.75 o -9 -15 1 1191.96 1375.59 241.80 o -7 -15 1 510.44 372.77 177.28 o -5 -15 1 1255.74 1741.97 220.19 o -3 -15 1 2448.01 3229.18 206.48 o -1 -15 1 452.48 766.59 126.58 o 1 -15 1 2856.08 2513.57 178.21 o 3 -15 1 691.27 1335.86 218.09 o 5 -15 1 2369.56 3360.13 251.77 o 7 -15 1 614.53 639.90 180.78 o 9 -15 1 586.89 677.70 220.56 o -10 -14 1 46.89 578.98 316.86 o -8 -14 1 1642.38 1745.68 199.30 o -6 -14 1 936.95 672.75 140.96 o -4 -14 1 12510.07 12084.06 510.07 o -2 -14 1 6127.87 7617.27 404.19 o 0 -14 1 17569.63 17373.56 656.84 o 2 -14 1 244.84 656.37 127.14 o 4 -14 1 10382.29 10146.79 506.89 o 6 -14 1 4256.40 4206.40 276.37 o 8 -14 1 1400.14 2999.92 219.57 o 10 -14 1 123.01 534.67 277.17 o -9 -13 1 1514.26 1276.74 213.52 o -7 -13 1 236.75 422.00 161.21 o -5 -13 1 4.93 22.96 116.31 o -3 -13 1 855.26 869.58 126.88 o -1 -13 1 5266.15 5088.67 251.19 o 1 -13 1 3289.52 3436.96 281.60 o 3 -13 1 7.17 388.69 106.02 o 5 -13 1 82.83 105.68 148.07 o 7 -13 1 207.15 739.54 146.82 o 9 -13 1 3132.48 3150.00 223.23 o 11 -13 1 1577.09 1915.28 249.07 o -10 -12 1 13416.15 12235.49 821.93 o -8 -12 1 6.11 870.08 172.76 o -6 -12 1 819.55 1073.33 173.49 o -4 -12 1 2.90 360.73 111.80 o -2 -12 1 22713.02 24393.60 979.77 o 0 -12 1 17467.08 17478.36 1039.32 o 2 -12 1 5088.04 5921.13 249.58 o 4 -12 1 4009.44 4820.74 448.79 o 6 -12 1 1266.88 2513.82 191.38 o 8 -12 1 7795.15 8529.29 399.49 o 10 -12 1 8714.96 7543.25 372.31 o -11 -11 1 268.76 -11.84 203.81 o -9 -11 1 349.36 602.24 188.33 o -7 -11 1 2878.63 2713.39 202.69 o -5 -11 1 2270.53 2559.61 204.31 o -3 -11 1 1945.52 1924.07 122.26 o -1 -11 1 5363.37 5334.78 226.37 o 1 -11 1 53.18 958.54 95.63 o 3 -11 1 3317.36 3476.66 156.91 o 5 -11 1 1574.15 1616.84 114.68 o 7 -11 1 1217.67 1740.43 140.98 o 9 -11 1 1346.34 1368.55 142.46 o 11 -11 1 41.79 246.12 136.33 o -12 -10 1 368.39 513.31 271.73 o -10 -10 1 684.78 2091.47 234.71 o -8 -10 1 1378.29 1277.50 161.91 o -6 -10 1 23597.80 22262.78 879.03 o -4 -10 1 230.95 969.76 95.27 o -2 -10 1 44936.31 39004.85 1514.61 o 0 -10 1 18895.79 17348.49 573.25 o 2 -10 1 47191.13 44225.58 1424.16 o 4 -10 1 7974.46 4823.10 256.15 o 6 -10 1 3806.25 6727.71 345.76 o 8 -10 1 3138.60 3403.09 332.04 o 10 -10 1 1917.98 4016.49 240.93 o 12 -10 1 1724.36 1524.97 246.58 o -13 -9 1 20.29 138.70 375.00 o -11 -9 1 147.57 177.60 186.55 o -9 -9 1 2857.33 2790.41 210.88 o -7 -9 1 6008.69 6012.05 298.88 o -5 -9 1 17.31 15.90 159.95 o -3 -9 1 6.78 0.88 89.20 o -1 -9 1 365.05 507.03 66.78 o 1 -9 1 7461.86 7669.73 252.91 o 3 -9 1 7547.79 7699.35 344.65 o 5 -9 1 758.86 875.22 103.91 o 7 -9 1 247.94 491.37 106.08 o 9 -9 1 105.00 283.32 173.49 o 11 -9 1 2268.63 2604.51 249.15 o 13 -9 1 1607.26 1986.64 251.01 o -12 -8 1 1401.38 1997.21 303.32 o -10 -8 1 220.36 852.69 159.93 o -8 -8 1 72613.03 68893.10 2176.12 o -6 -8 1 4170.96 4582.99 181.46 o -4 -8 1 4127.44 6156.01 267.92 o -2 -8 1 4140.11 4408.04 166.91 o 0 -8 1 57648.32 52306.97 1956.58 o 2 -8 1 16979.61 17932.61 547.30 o 4 -8 1 38080.91 42890.93 1300.67 o 6 -8 1 1754.51 2843.27 142.52 o 8 -8 1 4120.50 6646.92 278.98 o 10 -8 1 1888.85 3961.98 194.16 o 12 -8 1 29185.93 26150.46 1058.51 o -13 -7 1 866.02 588.19 237.09 o -11 -7 1 408.50 834.42 209.68 o -9 -7 1 1549.76 1847.41 137.88 o -7 -7 1 112.11 247.40 89.90 o -5 -7 1 3840.17 4018.05 349.09 o -3 -7 1 3443.73 3056.75 178.16 o -1 -7 1 182.14 235.96 149.21 o 1 -7 1 3233.41 2564.48 106.62 o 3 -7 1 381.15 367.30 76.12 o 5 -7 1 3550.15 3910.83 149.23 o 7 -7 1 1111.34 1271.10 99.88 o 9 -7 1 2.41 307.66 96.79 o 11 -7 1 86.83 122.80 115.87 o 13 -7 1 47.30 376.02 152.24 o -14 -6 1 95.82 453.48 248.83 o -12 -6 1 2452.33 5080.24 594.26 o -10 -6 1 3146.28 3607.51 179.90 o -8 -6 1 1743.05 3190.49 142.49 o -6 -6 1 3757.76 3416.93 244.48 o -4 -6 1 133241.20 130881.82 3894.93 o -2 -6 1 23.08 419.66 67.97 o 0 -6 1 11290.22 9452.46 722.69 o 2 -6 1 9459.49 8466.90 506.23 o 4 -6 1 22635.27 21882.61 633.79 o 6 -6 1 308.45 396.80 132.86 o 8 -6 1 5746.35 6798.90 480.78 o 10 -6 1 3177.13 3526.87 176.71 o 12 -6 1 11882.41 13500.88 635.34 o 14 -6 1 330.26 351.66 163.95 o -13 -5 1 862.91 678.14 207.27 o -11 -5 1 551.36 725.84 157.02 o -9 -5 1 1724.68 1748.74 118.33 o -7 -5 1 5096.16 5209.00 304.72 o -5 -5 1 3492.37 3435.47 131.74 o -3 -5 1 2212.37 2038.74 411.66 o -1 -5 1 361.11 670.66 72.83 o 1 -5 1 626.07 522.93 76.36 o 3 -5 1 1308.59 1338.85 87.80 o 5 -5 1 3905.78 3726.60 155.11 o 7 -5 1 4378.89 4521.15 189.77 o 9 -5 1 1001.96 1212.04 104.92 o 11 -5 1 548.98 899.52 141.86 o 13 -5 1 831.40 913.22 177.38 o -14 -4 1 26902.48 26089.59 1381.33 o -12 -4 1 472.78 1807.98 207.52 o -10 -4 1 20502.40 20568.89 661.34 o -8 -4 1 748.78 870.92 153.41 o -6 -4 1 222306.67 227744.50 6665.96 o -4 -4 1 95788.05 120949.98 3340.23 o -2 -4 1 628.54 2008.12 199.41 o 0 -4 1 6525.34 7025.61 350.72 o 2 -4 1 9093.80 7870.07 291.71 o 4 -4 1 109079.21 118429.88 3735.93 o 6 -4 1 169973.02 166521.13 5838.97 o 8 -4 1 366.38 1216.15 109.14 o 10 -4 1 16888.96 16421.61 666.60 o 12 -4 1 1328.68 2273.34 184.69 o 14 -4 1 29185.19 26622.92 1059.67 o -13 -3 1 579.94 945.68 243.54 o -11 -3 1 83.13 57.27 130.60 o -9 -3 1 880.92 1393.29 178.16 o -7 -3 1 283.66 432.50 64.58 o -5 -3 1 515.05 363.80 50.90 o -3 -3 1 72.18 191.94 41.56 o -1 -3 1 5475.03 1721.98 111.38 o 1 -3 1 2616.03 1383.71 79.53 o 3 -3 1 207.65 152.30 81.73 o 5 -3 1 995.04 745.61 71.90 o 7 -3 1 1130.66 1388.39 101.81 o 9 -3 1 2601.87 2635.00 153.05 o 11 -3 1 34.17 -32.59 148.27 o 13 -3 1 10.42 144.75 145.59 o -14 -2 1 89.60 866.47 263.93 o 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