# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Hg(NO3)pia in P -1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 223.64 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.7107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.6594 _cell_length_b 9.5373 _cell_length_c 13.6949 _cell_angle_alpha 73.832 _cell_angle_beta 86.714 _cell_angle_gamma 75.399 _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 0 974.76 967.56 5.75 o 2 0 0 49450.48 48582.64 301.75 o 3 0 0 7680.53 7880.70 79.68 o 4 0 0 10110.05 10074.83 114.57 o 5 0 0 4209.38 4111.23 36.09 o 6 0 0 547.30 493.44 17.52 o 7 0 0 2746.46 2786.25 50.72 o 8 0 0 5.35 6.64 25.06 o 9 0 0 614.51 588.41 59.46 o -8 1 0 991.14 966.72 38.56 o -7 1 0 75.15 61.62 25.11 o -6 1 0 2999.13 3037.25 39.24 o -5 1 0 2170.94 2167.09 28.04 o -4 1 0 2418.28 2388.92 24.20 o -3 1 0 13538.30 13975.90 89.24 o -2 1 0 7492.24 7504.39 49.21 o -1 1 0 21378.61 20955.74 92.50 o 1 1 0 24952.53 24784.07 129.63 o 2 1 0 150.26 169.87 4.82 o 3 1 0 2009.74 1972.07 13.65 o 4 1 0 4927.77 4915.20 51.97 o 5 1 0 1819.03 1802.12 20.59 o 6 1 0 5131.48 5234.92 47.35 o 7 1 0 2.17 17.76 24.01 o 8 1 0 1559.56 1635.19 40.22 o 9 1 0 48.40 29.02 53.74 o -8 2 0 3.76 23.38 42.30 o -7 2 0 1960.42 2056.22 37.15 o -6 2 0 411.70 400.87 22.27 o -5 2 0 3351.09 3384.50 39.39 o -4 2 0 3535.15 3509.40 34.06 o -3 2 0 3368.41 3396.41 31.70 o -2 2 0 11013.38 11005.95 63.55 o -1 2 0 11193.79 11420.79 59.81 o 0 2 0 24683.48 24101.89 200.73 o 1 2 0 3706.00 3766.26 15.09 o 2 2 0 8800.39 8968.54 51.42 o 3 2 0 11840.30 12102.72 101.64 o 4 2 0 2890.86 2729.76 28.50 o 5 2 0 7018.70 7054.89 68.62 o 6 2 0 493.74 459.58 17.65 o 7 2 0 2613.57 2708.85 37.94 o 8 2 0 24.53 28.84 32.76 o 9 2 0 826.84 815.62 51.71 o -8 3 0 885.76 861.14 50.00 o -7 3 0 3.08 10.00 35.69 o -6 3 0 2516.75 2579.44 38.94 o -5 3 0 1076.06 1012.16 24.53 o -4 3 0 5270.22 5146.77 42.42 o -3 3 0 4139.71 4146.87 35.17 o -2 3 0 4633.18 4877.14 41.83 o -1 3 0 12397.07 12375.96 82.99 o 0 3 0 276.16 289.41 6.98 o 1 3 0 14087.39 13822.09 69.52 o 2 3 0 2351.79 2508.63 18.03 o 3 3 0 5929.95 5783.16 60.52 o 4 3 0 3114.40 3020.53 23.85 o 5 3 0 4348.37 4324.87 29.76 o 6 3 0 2759.66 2765.78 29.35 o 7 3 0 27.30 29.13 19.00 o 8 3 0 902.00 963.90 34.79 o 9 3 0 81.79 84.86 54.48 o -7 4 0 1086.11 1130.24 40.25 o -6 4 0 4.12 1.46 23.23 o -5 4 0 1764.65 1768.59 33.80 o -4 4 0 1254.62 1225.86 25.83 o -3 4 0 3536.95 3479.61 32.08 o -2 4 0 1758.26 1750.72 18.77 o -1 4 0 1241.91 1307.93 16.78 o 0 4 0 16550.90 17068.09 106.10 o 1 4 0 1690.06 1684.33 20.90 o 2 4 0 18822.94 19332.26 113.29 o 3 4 0 5916.75 6002.87 49.99 o 4 4 0 5281.31 5417.54 38.84 o 5 4 0 4904.93 4879.59 35.93 o 6 4 0 396.75 384.15 14.93 o 7 4 0 2226.80 2233.53 45.56 o 8 4 0 20.93 24.43 21.20 o 9 4 0 773.29 759.00 50.75 o -7 5 0 5.71 5.63 7.13 o -6 5 0 1839.93 1940.86 40.75 o -5 5 0 85.25 95.21 26.27 o -4 5 0 1938.55 1925.19 30.54 o -3 5 0 2410.23 2420.07 33.09 o -2 5 0 3759.22 3867.98 40.89 o -1 5 0 6382.91 6323.09 46.10 o 0 5 0 557.24 546.23 17.39 o 1 5 0 15598.47 15620.12 212.10 o 2 5 0 308.78 323.72 8.25 o 3 5 0 7587.29 7658.78 55.65 o 4 5 0 1347.12 1310.84 22.45 o 5 5 0 2709.49 2730.14 23.00 o 6 5 0 3697.42 3732.20 34.68 o 7 5 0 4.23 3.99 4.17 o 8 5 0 2154.70 2280.07 55.93 o 9 5 0 114.83 108.54 56.27 o -6 6 0 26.59 36.51 43.68 o -5 6 0 1505.06 1599.91 47.94 o -4 6 0 628.89 604.54 23.72 o -3 6 0 1286.81 1245.56 26.85 o -2 6 0 2876.16 2885.19 47.82 o -1 6 0 990.91 965.72 15.49 o 0 6 0 7126.27 7361.45 142.33 o 1 6 0 0.44 8.05 7.24 o 2 6 0 7055.50 7030.57 84.31 o 3 6 0 1322.91 1275.44 16.40 o 4 6 0 2418.86 2361.83 29.08 o 5 6 0 3755.17 3715.10 36.22 o 6 6 0 313.10 315.29 16.54 o 7 6 0 2302.01 2388.24 40.41 o 8 6 0 12.15 -0.87 15.34 o 9 6 0 783.20 744.97 60.78 o -6 7 0 560.38 578.15 52.25 o -5 7 0 92.77 119.36 38.85 o -4 7 0 838.73 841.88 28.56 o -3 7 0 1078.38 1053.79 29.55 o -2 7 0 1014.36 948.41 21.76 o -1 7 0 2737.82 2753.07 27.05 o 0 7 0 30.22 37.17 10.46 o 1 7 0 7415.08 7541.01 99.77 o 2 7 0 1343.56 1299.34 20.17 o 3 7 0 3315.76 3404.77 30.33 o 4 7 0 3566.36 3527.00 36.12 o 5 7 0 1574.97 1531.16 27.33 o 6 7 0 4492.49 4539.34 42.44 o 7 7 0 97.54 84.36 31.77 o 8 7 0 1858.62 1957.93 57.86 o -5 8 0 540.43 523.14 47.66 o -4 8 0 62.41 72.49 34.06 o -3 8 0 465.98 440.00 25.21 o -2 8 0 1412.44 1408.10 27.65 o -1 8 0 369.85 340.92 17.84 o 0 8 0 2695.38 2855.99 63.70 o 1 8 0 341.75 299.33 13.22 o 2 8 0 5518.96 5545.64 79.94 o 3 8 0 1371.13 1286.94 30.16 o 4 8 0 2614.38 2690.13 34.03 o 5 8 0 3434.08 3444.90 39.74 o 6 8 0 392.63 415.83 23.37 o 7 8 0 2085.52 2156.00 64.10 o 8 8 0 67.32 17.38 26.40 o -4 9 0 331.65 344.12 49.75 o -3 9 0 278.73 269.04 31.77 o -2 9 0 318.35 313.30 26.64 o -1 9 0 1910.43 2024.45 37.85 o 0 9 0 615.52 602.87 19.47 o 1 9 0 3337.74 3528.91 70.30 o 2 9 0 20.44 7.16 5.78 o 3 9 0 3665.08 3705.48 49.06 o 4 9 0 250.95 226.11 28.89 o 5 9 0 1610.32 1651.04 35.35 o 6 9 0 1250.05 1241.78 31.30 o 7 9 0 187.83 180.67 52.43 o 8 9 0 936.63 986.12 62.15 o -3 10 0 819.14 798.83 56.52 o -2 10 0 982.71 951.71 53.01 o -1 10 0 499.06 480.20 39.48 o 0 10 0 2062.28 2258.81 40.29 o 1 10 0 62.47 67.36 30.56 o 2 10 0 2041.22 2206.44 46.86 o 3 10 0 267.20 275.68 33.38 o 4 10 0 1325.08 1353.84 42.80 o 5 10 0 1685.94 1698.73 48.52 o 6 10 0 291.92 352.70 42.11 o 7 10 0 2123.64 2219.74 65.08 o -2 11 0 567.94 583.46 71.12 o -1 11 0 634.12 646.18 63.62 o 0 11 0 173.90 160.59 57.16 o 1 11 0 1224.47 1201.09 78.72 o 2 11 0 50.54 72.28 48.40 o 3 11 0 1897.46 2069.46 57.73 o 4 11 0 935.59 930.79 62.32 o 5 11 0 1260.18 1224.45 70.45 o 6 11 0 1558.02 1568.35 77.98 o -1 12 0 290.46 252.36 86.96 o 0 12 0 942.84 913.42 74.23 o 1 12 0 3.09 22.29 75.22 o 2 12 0 1643.87 1898.97 73.91 o 3 12 0 226.26 272.99 72.48 o 4 12 0 1679.85 1895.04 79.39 o 5 12 0 905.21 1016.26 86.58 o -5 -12 1 1351.00 1468.38 81.63 o -4 -12 1 97.37 82.77 70.91 o -3 -12 1 1532.10 1423.66 74.15 o -2 -12 1 2.03 -1.48 11.34 o -1 -12 1 1129.56 1140.15 78.86 o 0 -12 1 103.50 75.33 60.15 o -6 -11 1 520.81 473.12 86.11 o -5 -11 1 771.00 793.43 73.52 o -4 -11 1 1416.10 1468.23 69.43 o -3 -11 1 256.32 297.19 53.75 o -2 -11 1 1052.11 1121.27 46.96 o -1 -11 1 46.12 81.57 60.19 o 0 -11 1 782.94 684.32 64.91 o 1 -11 1 434.03 394.85 57.44 o 2 -11 1 224.09 218.14 75.70 o -7 -10 1 391.03 369.67 61.82 o -6 -10 1 1264.81 1264.38 42.56 o -5 -10 1 1922.44 1837.36 47.58 o -4 -10 1 447.43 438.83 40.79 o -3 -10 1 2266.48 2234.63 80.14 o -2 -10 1 85.29 75.80 31.97 o -1 -10 1 2305.67 2407.76 42.26 o 0 -10 1 650.20 660.99 25.45 o 1 -10 1 733.96 742.45 32.55 o 2 -10 1 1373.10 1244.88 48.96 o 3 -10 1 114.21 111.75 59.72 o -7 -9 1 1214.29 1188.76 46.53 o -6 -9 1 953.04 938.96 33.75 o -5 -9 1 951.01 908.73 32.49 o -4 -9 1 3096.01 3221.35 51.05 o -3 -9 1 209.23 194.00 28.55 o -2 -9 1 2734.58 2726.48 63.89 o -1 -9 1 343.52 346.49 26.20 o 0 -9 1 3684.40 3786.49 83.22 o 1 -9 1 903.02 840.23 31.37 o 2 -9 1 905.87 865.64 24.97 o 3 -9 1 1419.91 1396.24 37.98 o 4 -9 1 25.42 40.56 43.55 o -8 -8 1 1548.03 1649.82 60.97 o -7 -8 1 327.31 322.88 36.34 o -6 -8 1 1942.14 1975.60 43.87 o -5 -8 1 1711.38 1723.63 37.52 o -4 -8 1 510.27 471.42 23.92 o -3 -8 1 3412.79 3506.24 52.76 o -2 -8 1 10.63 11.25 18.25 o -1 -8 1 2585.18 2620.92 52.12 o 0 -8 1 822.76 786.75 32.17 o 1 -8 1 1756.43 1785.38 29.60 o 2 -8 1 1384.14 1355.46 30.79 o 3 -8 1 99.41 89.43 31.24 o 4 -8 1 1083.81 1095.09 39.56 o 5 -8 1 11.81 0.01 38.78 o -8 -7 1 63.23 48.44 36.74 o -7 -7 1 2178.97 2251.77 46.31 o -6 -7 1 1295.96 1309.71 25.46 o -5 -7 1 2033.78 1979.43 27.79 o -4 -7 1 2862.93 2947.09 33.46 o -3 -7 1 144.33 124.28 16.45 o -2 -7 1 4943.57 4840.06 98.47 o -1 -7 1 284.35 259.85 14.72 o 0 -7 1 3050.56 2907.57 65.69 o 1 -7 1 1346.66 1294.97 20.68 o 2 -7 1 741.08 698.01 20.70 o 3 -7 1 2156.45 2087.73 45.66 o 4 -7 1 40.00 64.43 30.95 o 5 -7 1 1218.50 1193.26 37.62 o 6 -7 1 65.02 17.33 14.81 o -9 -6 1 116.75 111.79 60.86 o -8 -6 1 1761.44 1791.18 42.66 o -7 -6 1 85.37 93.14 25.94 o -6 -6 1 2161.13 2263.22 30.80 o -5 -6 1 3337.87 3317.40 33.22 o -4 -6 1 1258.68 1208.57 20.14 o -3 -6 1 6304.22 6282.90 38.42 o -2 -6 1 350.10 350.60 12.75 o -1 -6 1 9817.43 9661.11 193.11 o 0 -6 1 2088.09 2050.03 39.99 o 1 -6 1 5595.66 5615.17 39.09 o 2 -6 1 3208.49 2955.32 54.27 o 3 -6 1 1100.73 1127.64 23.67 o 4 -6 1 2528.76 2605.03 41.78 o 5 -6 1 132.29 107.68 33.49 o 6 -6 1 1032.03 1077.34 43.43 o -9 -5 1 706.16 722.53 58.73 o -8 -5 1 38.18 41.37 44.87 o -7 -5 1 2847.09 2874.17 34.42 o -6 -5 1 690.63 678.11 16.09 o -5 -5 1 1641.31 1701.83 19.70 o -4 -5 1 5968.40 5996.26 41.15 o -3 -5 1 2494.61 2564.31 22.92 o -2 -5 1 11175.92 11084.92 91.94 o -1 -5 1 169.12 163.98 8.91 o 0 -5 1 13172.60 13447.72 229.62 o 1 -5 1 1507.06 1416.06 23.72 o 2 -5 1 4338.00 4407.81 40.27 o 3 -5 1 3101.78 3025.05 38.47 o 4 -5 1 769.54 744.92 22.36 o 5 -5 1 1837.05 1874.89 41.50 o 6 -5 1 32.41 42.92 32.31 o 7 -5 1 644.81 652.95 48.95 o -9 -4 1 3.60 18.29 28.11 o -8 -4 1 1475.76 1530.35 39.78 o -7 -4 1 632.89 633.40 22.32 o -6 -4 1 3838.29 3906.05 54.60 o -5 -4 1 3011.39 3035.29 28.95 o -4 -4 1 837.84 808.95 13.01 o -3 -4 1 14928.59 15401.17 104.03 o -2 -4 1 257.60 247.63 6.32 o -1 -4 1 11728.87 11862.53 110.25 o 0 -4 1 1194.86 1239.55 21.92 o 1 -4 1 8325.55 8423.06 64.48 o 2 -4 1 1177.24 1131.70 14.22 o 3 -4 1 1562.71 1555.09 24.32 o 4 -4 1 3546.06 3557.50 37.92 o 5 -4 1 275.78 261.66 20.55 o 6 -4 1 1388.54 1410.89 34.49 o 7 -4 1 168.39 157.55 39.71 o -9 -3 1 1118.48 1119.98 52.96 o -8 -3 1 11.29 12.09 27.24 o -7 -3 1 2886.97 2877.98 31.12 o -6 -3 1 2926.20 2845.11 38.73 o -5 -3 1 3627.87 3596.57 33.03 o -4 -3 1 10422.64 10431.13 71.60 o -3 -3 1 3807.83 3910.37 33.33 o -2 -3 1 33663.94 34098.61 221.05 o -1 -3 1 275.24 279.28 6.42 o 0 -3 1 23834.06 23781.93 280.10 o 1 -3 1 2411.91 2520.82 23.90 o 2 -3 1 8111.57 8054.03 69.33 o 3 -3 1 3302.29 3316.64 30.46 o 4 -3 1 658.93 647.70 17.75 o 5 -3 1 4404.86 4436.69 44.76 o 6 -3 1 24.40 17.61 27.08 o 7 -3 1 1149.08 1163.83 34.41 o 8 -3 1 252.61 304.04 52.19 o -9 -2 1 2.45 -3.37 55.61 o -8 -2 1 1758.21 1767.93 34.76 o -7 -2 1 84.51 96.51 21.10 o -6 -2 1 3413.41 3467.29 37.13 o -5 -2 1 2510.88 2429.42 29.60 o -4 -2 1 4558.70 4551.77 53.24 o -3 -2 1 9622.42 9627.83 85.34 o -2 -2 1 1660.51 1750.64 11.66 o -1 -2 1 4312.89 4341.80 14.59 o 0 -2 1 6266.06 6470.34 52.58 o 1 -2 1 324.18 333.45 6.01 o 2 -2 1 6458.02 6455.36 46.19 o 3 -2 1 1108.13 1110.24 14.18 o 4 -2 1 5280.16 5223.12 48.61 o 5 -2 1 44.97 45.51 16.82 o 6 -2 1 2777.10 2893.69 38.93 o 7 -2 1 27.83 55.52 30.44 o 8 -2 1 496.22 498.90 39.41 o -9 -1 1 637.13 679.61 60.68 o -8 -1 1 75.50 85.83 33.99 o -7 -1 1 3142.06 3217.52 50.05 o -6 -1 1 455.77 434.69 19.25 o -5 -1 1 4276.20 4189.64 37.33 o -4 -1 1 2243.34 2159.58 21.44 o -3 -1 1 7419.38 7879.30 68.31 o -2 -1 1 14999.25 14614.57 83.86 o -1 -1 1 2166.61 2177.41 12.85 o 0 -1 1 25481.61 25454.77 294.64 o 1 -1 1 4262.76 4341.04 22.47 o 2 -1 1 23190.82 23099.73 118.09 o 3 -1 1 5744.83 5634.06 45.32 o 4 -1 1 6648.23 6694.71 51.25 o 5 -1 1 3680.72 3721.36 35.10 o 6 -1 1 284.22 249.68 20.73 o 7 -1 1 1270.41 1321.81 30.14 o 8 -1 1 79.66 118.16 39.90 o -9 0 1 56.73 75.35 63.76 o -8 0 1 946.34 939.85 35.67 o -7 0 1 201.28 170.49 23.54 o -6 0 1 3465.29 3507.11 64.98 o -5 0 1 1684.22 1659.86 24.99 o -4 0 1 6291.09 6464.59 49.68 o -3 0 1 8617.15 8875.32 80.79 o -2 0 1 7017.31 7398.54 41.70 o -1 0 1 27360.50 27321.40 127.18 o 1 0 1 18157.86 17653.77 96.56 o 2 0 1 2334.91 2562.78 16.69 o 3 0 1 9186.84 9293.05 75.43 o 4 0 1 374.58 350.00 11.03 o 5 0 1 1581.38 1564.74 23.45 o 6 0 1 1221.19 1290.48 26.53 o 7 0 1 5.60 4.10 15.73 o 8 0 1 477.58 539.42 44.33 o 9 0 1 128.21 139.39 55.56 o -8 1 1 20.10 18.45 39.98 o -7 1 1 2981.78 2983.92 49.35 o -6 1 1 730.30 671.26 22.18 o -5 1 1 4801.89 4772.49 45.76 o -4 1 1 3033.01 2961.63 32.51 o -3 1 1 4103.50 4230.05 44.71 o -2 1 1 18564.14 18959.38 106.85 o -1 1 1 803.95 841.34 7.60 o 0 1 1 26725.29 21925.86 2973.23 o 1 1 1 4050.70 4209.11 14.58 o 2 1 1 20631.34 20394.73 103.66 o 3 1 1 2580.37 2517.17 18.24 o 4 1 1 1828.45 1896.09 26.45 o 5 1 1 6896.63 6846.55 37.96 o 6 1 1 6.75 17.31 15.25 o 7 1 1 2761.94 2825.56 53.91 o 8 1 1 55.38 65.14 40.54 o 9 1 1 659.08 609.07 47.95 o -8 2 1 1256.80 1236.25 46.65 o -7 2 1 8.49 20.49 19.54 o -6 2 1 3699.82 3667.27 46.62 o -5 2 1 331.19 293.43 18.07 o -4 2 1 5269.02 5345.45 39.95 o -3 2 1 6080.60 6139.73 55.63 o -2 2 1 7334.38 7801.70 48.95 o -1 2 1 50015.32 47544.63 163.06 o 0 2 1 3.31 19.20 4.32 o 1 2 1 16091.20 15640.04 60.86 o 2 2 1 2116.16 2069.49 14.06 o 3 2 1 6382.81 6097.06 48.45 o 4 2 1 4498.02 4386.07 52.58 o 5 2 1 801.72 754.91 15.17 o 6 2 1 4602.12 4699.08 36.51 o 7 2 1 2.45 -1.42 17.69 o 8 2 1 1583.56 1608.91 39.92 o 9 2 1 153.03 158.78 53.11 o -8 3 1 46.70 93.53 47.33 o -7 3 1 1060.68 1116.37 36.62 o -6 3 1 353.67 326.04 26.08 o -5 3 1 2056.90 2046.09 35.39 o -4 3 1 1749.86 1773.36 29.41 o -3 3 1 1230.86 1205.99 18.10 o -2 3 1 13574.43 13959.88 130.19 o -1 3 1 846.42 884.20 8.32 o 0 3 1 15574.71 15627.38 120.47 o 1 3 1 982.73 1035.81 9.95 o 2 3 1 7802.03 7889.45 47.23 o 3 3 1 4515.17 4519.39 35.07 o 4 3 1 3234.19 3276.94 24.15 o 5 3 1 9093.86 9103.95 72.56 o 6 3 1 208.34 190.33 12.71 o 7 3 1 1921.35 1940.47 32.10 o 8 3 1 105.22 111.68 36.56 o 9 3 1 597.63 568.37 53.25 o -7 4 1 1.75 24.95 41.71 o -6 4 1 774.65 761.13 29.71 o -5 4 1 863.93 907.74 25.61 o -4 4 1 1744.72 1748.22 26.76 o -3 4 1 3117.44 3145.34 29.38 o -2 4 1 3282.03 3358.37 37.29 o -1 4 1 18093.91 18133.29 102.80 o 0 4 1 10.98 20.43 5.23 o 1 4 1 8934.67 8571.08 62.22 o 2 4 1 6078.89 6252.01 33.59 o 3 4 1 8821.51 8589.51 55.88 o 4 4 1 3994.53 4028.14 34.82 o 5 4 1 1372.93 1360.13 18.39 o 6 4 1 4619.11 4745.73 47.56 o 7 4 1 94.65 88.43 21.49 o 8 4 1 1332.26 1247.80 39.55 o 9 4 1 367.48 356.64 51.58 o -7 5 1 791.82 833.39 51.17 o -6 5 1 96.31 71.06 33.12 o -5 5 1 1769.57 1793.44 35.56 o -4 5 1 1334.25 1320.22 27.88 o -3 5 1 2583.04 2555.11 45.96 o 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